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 2024.03.04 07:29:42
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 = 102
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 = 1.41 0.73 0.32 0.75 0.77
NPAR = 3
POTCAR: PAW_PBE Sn_d 06Sep2000
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Sn_d 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 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= 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 = 6
number of lm-projection operators is LMMAX = 18
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
POTCAR: PAW_PBE N 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 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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 15.12
optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] 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)
2 7 10.129 5.880 0.15E-03 0.14E-04 0.57E-07
2 7 10.129 7.804 0.33E-03 0.17E-03 0.10E-06
0 8 10.129 20.557 0.11E-03 0.15E-03 0.82E-07
0 8 10.129 9.400 0.14E-03 0.19E-03 0.10E-06
1 8 10.129 94.178 0.28E-03 0.18E-03 0.13E-06
1 8 10.129 56.401 0.27E-03 0.17E-03 0.13E-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
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 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
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
PAW_PBE Sn_d 06Sep2000 :
energy of atom 1 EATOM=-1893.1092
kinetic energy error for atom= 0.0047 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 5 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (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 0.516 0.494 0.524- 36 2.45
2 0.824 0.090 0.555-
3 0.204 0.292 0.251-
4 0.151 0.900 0.271-
5 0.153 0.423 0.690-
6 0.184 0.013 0.658-
7 0.488 0.330 0.807-
8 0.134 0.972 0.127-
9 0.701 0.261 0.230-
10 0.344 0.967 0.055-
11 0.381 0.960 0.323-
12 0.005 0.994 0.477-
13 0.418 0.101 0.266-
14 0.193 0.858 0.152-
15 0.402 0.300 0.135-
16 0.807 0.359 0.133-
17 0.473 0.622 0.975-
18 0.074 0.291 0.401-
19 0.471 0.431 0.066-
20 0.487 0.126 0.288-
21 0.617 0.482 0.619-
22 0.335 0.982 0.284-
23 0.867 0.465 0.084-
24 0.934 0.140 0.044-
25 0.183 0.332 0.942-
26 0.263 0.408 0.200-
27 0.373 0.801 0.522-
28 0.867 0.666 0.407-
29 0.438 0.187 0.048- 34 1.35
30 0.498 0.172 0.695-
31 0.438 0.242 0.893-
32 0.071 0.446 0.503-
33 0.110 0.140 0.698-
34 0.395 0.121 0.005- 29 1.35
35 0.300 0.170 0.364-
36 0.545 0.337 0.555- 1 2.45
37 0.861 0.210 0.279-
38 0.933 0.116 0.488-
39 0.974 0.320 0.963-
40 0.009 0.607 0.439-
LATTYP: Found a simple cubic cell.
ALAT = 15.0000000000
Lattice vectors:
A1 = ( 15.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 15.0000000000)
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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 : 3375.0000
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.515733300 0.494442410 0.523824490
0.824041190 0.090330910 0.555265670
0.203719510 0.291592440 0.250546280
0.151286690 0.899666430 0.271290980
0.152626940 0.422786370 0.689929230
0.183702430 0.012946740 0.657643980
0.488453580 0.330054920 0.806715920
0.134157750 0.971978380 0.127498260
0.700936300 0.260717030 0.230005750
0.343639220 0.966923810 0.055158170
0.380762510 0.960345440 0.323074540
0.004731110 0.993658360 0.476937120
0.417533600 0.100698140 0.265569970
0.192554830 0.858073710 0.152330000
0.401874510 0.300080740 0.134871630
0.807431370 0.358917330 0.132989740
0.472564880 0.621509000 0.974684900
0.073945860 0.291182490 0.400766200
0.471214210 0.430534320 0.065968830
0.487061640 0.126100760 0.287558870
0.617170090 0.482172070 0.618735190
0.335432650 0.981760780 0.284349950
0.866659720 0.464575420 0.083788480
0.934046170 0.140170340 0.044239510
0.183082590 0.332231880 0.942050480
0.263318120 0.408240650 0.199948620
0.373437690 0.800552690 0.521985440
0.866721800 0.666129460 0.407160180
0.438080590 0.187207850 0.048091750
0.497852520 0.171554740 0.695102700
0.438113680 0.242105750 0.892735800
0.071111570 0.446366700 0.502946520
0.110340430 0.140147910 0.698102990
0.394747880 0.121183470 0.004578210
0.299571310 0.170192600 0.363719180
0.545002740 0.337008910 0.554569240
0.860817680 0.210375390 0.278824580
0.932562730 0.116265130 0.487924420
0.973756430 0.320207900 0.962598420
0.008655220 0.606827290 0.438833710
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
39 39
40 40
----------------------------------------------------------------------------------------
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)
0.066666667 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
0.066666667 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= 72
number of dos NEDOS = 301 number of ions NIONS = 40
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 512000
max r-space proj IRMAX = 2896 max aug-charges IRDMAX= 6973
dimension x,y,z NGX = 80 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 160 NGYF= 160 NGZF= 160
support grid NGXF= 160 NGYF= 160 NGZF= 160
ions per type = 1 1 26 4 8
NGX,Y,Z is equivalent to a cutoff of 8.87, 8.87, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.73, 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. 24.46 24.46 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 102; 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
ROPT = -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= -0.514E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 118.71 16.00 1.00 14.00 12.01
Ionic Valenz
ZVAL = 14.00 6.00 1.00 5.00 4.00
Atomic Wigner-Seitz radii
RWIGS = 1.41 0.73 0.32 0.75 0.77
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 98.0000 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 = 0.35E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 84.38 569.39
Fermi-wavevector in a.u.,A,eV,Ry = 0.503183 0.950877 3.444896 0.253193
Thomas-Fermi vector in A = 1.512574
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 23
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 : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 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)
0.51573330 0.49444241 0.52382449
0.82404119 0.09033091 0.55526567
0.20371951 0.29159244 0.25054628
0.15128669 0.89966643 0.27129098
0.15262694 0.42278637 0.68992923
0.18370243 0.01294674 0.65764398
0.48845358 0.33005492 0.80671592
0.13415775 0.97197838 0.12749826
0.70093630 0.26071703 0.23000575
0.34363922 0.96692381 0.05515817
0.38076251 0.96034544 0.32307454
0.00473111 0.99365836 0.47693712
0.41753360 0.10069814 0.26556997
0.19255483 0.85807371 0.15233000
0.40187451 0.30008074 0.13487163
0.80743137 0.35891733 0.13298974
0.47256488 0.62150900 0.97468490
0.07394586 0.29118249 0.40076620
0.47121421 0.43053432 0.06596883
0.48706164 0.12610076 0.28755887
0.61717009 0.48217207 0.61873519
0.33543265 0.98176078 0.28434995
0.86665972 0.46457542 0.08378848
0.93404617 0.14017034 0.04423951
0.18308259 0.33223188 0.94205048
0.26331812 0.40824065 0.19994862
0.37343769 0.80055269 0.52198544
0.86672180 0.66612946 0.40716018
0.43808059 0.18720785 0.04809175
0.49785252 0.17155474 0.69510270
0.43811368 0.24210575 0.89273580
0.07111157 0.44636670 0.50294652
0.11034043 0.14014791 0.69810299
0.39474788 0.12118347 0.00457821
0.29957131 0.17019260 0.36371918
0.54500274 0.33700891 0.55456924
0.86081768 0.21037539 0.27882458
0.93256273 0.11626513 0.48792442
0.97375643 0.32020790 0.96259842
0.00865522 0.60682729 0.43883371
position of ions in cartesian coordinates (Angst):
7.73599950 7.41663615 7.85736735
12.36061785 1.35496365 8.32898505
3.05579265 4.37388660 3.75819420
2.26930035 13.49499645 4.06936470
2.28940410 6.34179555 10.34893845
2.75553645 0.19420110 9.86465970
7.32680370 4.95082380 12.10073880
2.01236625 14.57967570 1.91247390
10.51404450 3.91075545 3.45008625
5.15458830 14.50385715 0.82737255
5.71143765 14.40518160 4.84611810
0.07096665 14.90487540 7.15405680
6.26300400 1.51047210 3.98354955
2.88832245 12.87110565 2.28495000
6.02811765 4.50121110 2.02307445
12.11147055 5.38375995 1.99484610
7.08847320 9.32263500 14.62027350
1.10918790 4.36773735 6.01149300
7.06821315 6.45801480 0.98953245
7.30592460 1.89151140 4.31338305
9.25755135 7.23258105 9.28102785
5.03148975 14.72641170 4.26524925
12.99989580 6.96863130 1.25682720
14.01069255 2.10255510 0.66359265
2.74623885 4.98347820 14.13075720
3.94977180 6.12360975 2.99922930
5.60156535 12.00829035 7.82978160
13.00082700 9.99194190 6.10740270
6.57120885 2.80811775 0.72137625
7.46778780 2.57332110 10.42654050
6.57170520 3.63158625 13.39103700
1.06667355 6.69550050 7.54419780
1.65510645 2.10221865 10.47154485
5.92121820 1.81775205 0.06867315
4.49356965 2.55288900 5.45578770
8.17504110 5.05513365 8.31853860
12.91226520 3.15563085 4.18236870
13.98844095 1.74397695 7.31886630
14.60634645 4.80311850 14.43897630
0.12982830 9.10240935 6.58250565
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 61445
maximum and minimum number of plane-waves per node : 61445 61445
maximum number of plane-waves: 61445
maximum index in each direction:
IXMAX= 24 IYMAX= 24 IZMAX= 24
IXMIN= -24 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 98 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 240742. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 5288. kBytes
fftplans : 48860. kBytes
grid : 132280. kBytes
one-center: 622. kBytes
wavefun : 23692. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 49 NGY = 49 NGZ = 49
(NGX =160 NGY =160 NGZ =160)
gives a total of 117649 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 98.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2773
Maximum index for augmentation-charges 2204 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.118
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.5145966E+03 (-0.2381688E+04)
number of electron 98.0000000 magnetization
augmentation part 98.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = -397.07967773
-Hartree energ DENC = -3694.27993982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 291.71568365
PAW double counting = 3658.82352729 -3707.40324566
entropy T*S EENTRO = 0.05468984
eigenvalues EBANDS = -534.07225453
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 514.59656062 eV
energy without entropy = 514.54187079 energy(sigma->0) = 514.57833068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.4521790E+03 (-0.4423868E+03)
number of electron 98.0000000 magnetization
augmentation part 98.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = -397.07967773
-Hartree energ DENC = -3694.27993982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 291.71568365
PAW double counting = 3658.82352729 -3707.40324566
entropy T*S EENTRO = -0.04124273
eigenvalues EBANDS = -986.15527681
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 62.41760578 eV
energy without entropy = 62.45884851 energy(sigma->0) = 62.43135335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.1277680E+03 (-0.1193508E+03)
number of electron 98.0000000 magnetization
augmentation part 98.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = -397.07967773
-Hartree energ DENC = -3694.27993982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 291.71568365
PAW double counting = 3658.82352729 -3707.40324566
entropy T*S EENTRO = 0.06217187
eigenvalues EBANDS = -1114.02671979
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.35042260 eV
energy without entropy = -65.41259447 energy(sigma->0) = -65.37114655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1419289E+02 (-0.1283327E+02)
number of electron 98.0000000 magnetization
augmentation part 98.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = -397.07967773
-Hartree energ DENC = -3694.27993982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 291.71568365
PAW double counting = 3658.82352729 -3707.40324566
entropy T*S EENTRO = -0.08141942
eigenvalues EBANDS = -1128.07601351
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -79.54330761 eV
energy without entropy = -79.46188819 energy(sigma->0) = -79.51616780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 234
total energy-change (2. order) :-0.1802567E+01 (-0.1704868E+01)
number of electron 97.9999996 magnetization
augmentation part 9.2191988 magnetization
Broyden mixing:
rms(total) = 0.28547E+01 rms(broyden)= 0.28530E+01
rms(prec ) = 0.40891E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = -397.07967773
-Hartree energ DENC = -3694.27993982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 291.71568365
PAW double counting = 3658.82352729 -3707.40324566
entropy T*S EENTRO = -0.10184836
eigenvalues EBANDS = -1129.85815177
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -81.34587482 eV
energy without entropy = -81.24402646 energy(sigma->0) = -81.31192536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.1085897E+03 (-0.8248942E+02)
number of electron 97.9999984 magnetization
augmentation part 8.0725372 magnetization
Broyden mixing:
rms(total) = 0.65432E+01 rms(broyden)= 0.65394E+01
rms(prec ) = 0.92517E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2920
0.2920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = -397.07967773
-Hartree energ DENC = -3773.54255767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 296.51806533
PAW double counting = 3883.27546715 -3929.75472855
entropy T*S EENTRO = -0.05153503
eigenvalues EBANDS = -1166.13834609
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -189.93553500 eV
energy without entropy = -189.88399997 energy(sigma->0) = -189.91835665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.9742483E+02 (-0.1249380E+02)
number of electron 98.0000004 magnetization
augmentation part 7.9575700 magnetization
Broyden mixing:
rms(total) = 0.37401E+01 rms(broyden)= 0.37367E+01
rms(prec ) = 0.53356E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2107
0.2107 0.2107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = -397.07967773
-Hartree energ DENC = -3739.03434136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 295.18685702
PAW double counting = 3889.79769514 -3936.46196908
entropy T*S EENTRO = -0.06272183
eigenvalues EBANDS = -1101.69432675
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.51070700 eV
energy without entropy = -92.44798517 energy(sigma->0) = -92.48979972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.1295140E+02 (-0.6102712E+01)
number of electron 98.0000002 magnetization
augmentation part 8.0121377 magnetization
Broyden mixing:
rms(total) = 0.30989E+01 rms(broyden)= 0.30977E+01
rms(prec ) = 0.44345E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1710
0.2039 0.1546 0.1546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = -397.07967773
-Hartree energ DENC = -3727.02878516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 294.43470397
PAW double counting = 3878.45492818 -3925.11026116
entropy T*S EENTRO = -0.12374589
eigenvalues EBANDS = -1099.94424371
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -79.55930391 eV
energy without entropy = -79.43555803 energy(sigma->0) = -79.51805528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 261
total energy-change (2. order) : 0.5052022E+01 (-0.1679900E+01)
number of electron 98.0000005 magnetization
augmentation part 7.9428648 magnetization
Broyden mixing:
rms(total) = 0.26118E+01 rms(broyden)= 0.26107E+01
rms(prec ) = 0.36267E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1706
0.2401 0.1847 0.1847 0.0729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = -397.07967773
-Hartree energ DENC = -3723.78060268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 294.28604479
PAW double counting = 3875.41312860 -3922.13690944
entropy T*S EENTRO = -0.23863771
eigenvalues EBANDS = -1097.80840531
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -74.50728189 eV
energy without entropy = -74.26864417 energy(sigma->0) = -74.42773598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.1362459E+01 (-0.1404492E+01)
number of electron 98.0000007 magnetization
augmentation part 8.0031975 magnetization
Broyden mixing:
rms(total) = 0.28377E+01 rms(broyden)= 0.28371E+01
rms(prec ) = 0.40808E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1745
0.2435 0.2435 0.2490 0.0683 0.0683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = -397.07967773
-Hartree energ DENC = -3721.11984093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 294.13082417
PAW double counting = 3871.26162710 -3918.03795310
entropy T*S EENTRO = -0.10533174
eigenvalues EBANDS = -1099.03224818
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -73.14482282 eV
energy without entropy = -73.03949108 energy(sigma->0) = -73.10971224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) : 0.2499310E+01 (-0.3075238E+00)
number of electron 98.0000007 magnetization
augmentation part 7.9374084 magnetization
Broyden mixing:
rms(total) = 0.23777E+01 rms(broyden)= 0.23772E+01
rms(prec ) = 0.32918E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1717
0.2736 0.2736 0.2564 0.0762 0.0762 0.0743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = -397.07967773
-Hartree energ DENC = -3720.30859143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 294.01598809
PAW double counting = 3868.89804641 -3915.75025958
entropy T*S EENTRO = -0.11792461
eigenvalues EBANDS = -1097.14087197
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -70.64551322 eV
energy without entropy = -70.52758861 energy(sigma->0) = -70.60620502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.1613947E+01 (-0.2056517E+00)
number of electron 98.0000007 magnetization
augmentation part 8.0217420 magnetization
Broyden mixing:
rms(total) = 0.24254E+01 rms(broyden)= 0.24252E+01
rms(prec ) = 0.34274E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1932
0.3404 0.3404 0.2426 0.1483 0.1483 0.0662 0.0662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = -397.07967773
-Hartree energ DENC = -3717.54842957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.84168795
PAW double counting = 3863.17943814 -3910.05566929
entropy T*S EENTRO = -0.18736385
eigenvalues EBANDS = -1098.01932985
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -69.03156660 eV
energy without entropy = -68.84420275 energy(sigma->0) = -68.96911199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) : 0.7799646E+00 (-0.2305989E+00)
number of electron 98.0000002 magnetization
augmentation part 8.1278915 magnetization
Broyden mixing:
rms(total) = 0.23484E+01 rms(broyden)= 0.23477E+01
rms(prec ) = 0.33794E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2203
0.4697 0.4697 0.2363 0.2363 0.1513 0.0684 0.0684 0.0624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = -397.07967773
-Hartree energ DENC = -3716.38174160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.71898433
PAW double counting = 3860.80790636 -3907.70912451
entropy T*S EENTRO = -0.34557928
eigenvalues EBANDS = -1098.10014715
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.25160198 eV
energy without entropy = -67.90602270 energy(sigma->0) = -68.13640889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 243
total energy-change (2. order) : 0.7976073E+00 (-0.7551151E+00)
number of electron 97.9999999 magnetization
augmentation part 8.3344445 magnetization
Broyden mixing:
rms(total) = 0.17383E+01 rms(broyden)= 0.17342E+01
rms(prec ) = 0.23356E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2147
0.4810 0.4810 0.2320 0.2320 0.2164 0.1020 0.0692 0.0692 0.0493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = -397.07967773
-Hartree energ DENC = -3715.16863195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.45357505
PAW double counting = 3860.39158353 -3907.35105708
entropy T*S EENTRO = -0.16816932
eigenvalues EBANDS = -1098.36939476
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67.45399467 eV
energy without entropy = -67.28582535 energy(sigma->0) = -67.39793823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 243
total energy-change (2. order) : 0.5627470E+00 (-0.4564850E+00)
number of electron 97.9999993 magnetization
augmentation part 8.7432965 magnetization
Broyden mixing:
rms(total) = 0.13271E+01 rms(broyden)= 0.13221E+01
rms(prec ) = 0.18513E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2277
0.4548 0.4548 0.4657 0.2127 0.2127 0.1954 0.0856 0.0691 0.0691 0.0569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = -397.07967773
-Hartree energ DENC = -3710.90219179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.11765059
PAW double counting = 3862.45862047 -3909.50076536
entropy T*S EENTRO = -0.24707922
eigenvalues EBANDS = -1101.57558224
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.89124769 eV
energy without entropy = -66.64416846 energy(sigma->0) = -66.80888795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.3853951E+00 (-0.4527312E+00)
number of electron 98.0000002 magnetization
augmentation part 8.4425640 magnetization
Broyden mixing:
rms(total) = 0.13791E+01 rms(broyden)= 0.13748E+01
rms(prec ) = 0.19540E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2416
0.6737 0.4550 0.4550 0.2796 0.1866 0.1866 0.1531 0.0706 0.0706 0.0717
0.0552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = -397.07967773
-Hartree energ DENC = -3716.16149399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.20944761
PAW double counting = 3898.78305451 -3945.95999545
entropy T*S EENTRO = -0.17794442
eigenvalues EBANDS = -1095.95702066
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.50585254 eV
energy without entropy = -66.32790812 energy(sigma->0) = -66.44653773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 243
total energy-change (2. order) :-0.4289165E+00 (-0.5240328E+00)
number of electron 97.9999990 magnetization
augmentation part 8.4570677 magnetization
Broyden mixing:
rms(total) = 0.15775E+01 rms(broyden)= 0.15730E+01
rms(prec ) = 0.22558E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2721
0.9691 0.4249 0.4249 0.4723 0.2238 0.2238 0.1755 0.0868 0.0697 0.0697
0.0684 0.0560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = -397.07967773
-Hartree energ DENC = -3716.45635629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.15576890
PAW double counting = 3917.69508337 -3964.85795152
entropy T*S EENTRO = -0.30423861
eigenvalues EBANDS = -1095.92517470
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.93476900 eV
energy without entropy = -66.63053039 energy(sigma->0) = -66.83335613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3919955E+00 (-0.3129334E+00)
number of electron 97.9999987 magnetization
augmentation part 8.6126382 magnetization
Broyden mixing:
rms(total) = 0.18411E+01 rms(broyden)= 0.18384E+01
rms(prec ) = 0.25643E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2797
1.0696 0.5958 0.4333 0.4333 0.2356 0.2356 0.1428 0.1428 0.0874 0.0697
0.0697 0.0559 0.0642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = -397.07967773
-Hartree energ DENC = -3712.90329146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.88205590
PAW double counting = 3937.86002562 -3985.11627301
entropy T*S EENTRO = -0.32159811
eigenvalues EBANDS = -1099.48578327
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67.32676447 eV
energy without entropy = -67.00516636 energy(sigma->0) = -67.21956510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 234
total energy-change (2. order) : 0.3859542E+00 (-0.3858008E+00)
number of electron 97.9999988 magnetization
augmentation part 8.7300443 magnetization
Broyden mixing:
rms(total) = 0.15547E+01 rms(broyden)= 0.15535E+01
rms(prec ) = 0.22134E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2869
0.9658 0.8110 0.4541 0.4541 0.2534 0.2534 0.1702 0.1702 0.1388 0.0845
0.0698 0.0698 0.0559 0.0652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = -397.07967773
-Hartree energ DENC = -3714.28471689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.84676297
PAW double counting = 3955.35304387 -4002.76955447
entropy T*S EENTRO = -0.37333655
eigenvalues EBANDS = -1097.47110911
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.94081032 eV
energy without entropy = -66.56747377 energy(sigma->0) = -66.81636480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.4915434E+00 (-0.2279049E+00)
number of electron 98.0000002 magnetization
augmentation part 8.6982907 magnetization
Broyden mixing:
rms(total) = 0.13849E+01 rms(broyden)= 0.13837E+01
rms(prec ) = 0.19892E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2978
1.2297 0.7371 0.4612 0.4612 0.4101 0.1877 0.1877 0.1793 0.1793 0.0864
0.0864 0.0698 0.0698 0.0559 0.0645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = -397.07967773
-Hartree energ DENC = -3713.27177393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.85509864
PAW double counting = 3961.00190802 -4008.32801155
entropy T*S EENTRO = -0.16372536
eigenvalues EBANDS = -1098.30086259
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.44926691 eV
energy without entropy = -66.28554155 energy(sigma->0) = -66.39469179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 243
total energy-change (2. order) : 0.5151100E+00 (-0.1919951E+00)
number of electron 97.9999986 magnetization
augmentation part 8.5123287 magnetization
Broyden mixing:
rms(total) = 0.81890E+00 rms(broyden)= 0.81573E+00
rms(prec ) = 0.11159E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3197
1.5870 0.8051 0.4633 0.4633 0.4029 0.2840 0.1998 0.1998 0.1748 0.0994
0.0994 0.0699 0.0699 0.0559 0.0647 0.0752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = -397.07967773
-Hartree energ DENC = -3715.31809180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.92421001
PAW double counting = 3976.25175252 -4023.63786918
entropy T*S EENTRO = -0.43267180
eigenvalues EBANDS = -1095.47958650
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.93415688 eV
energy without entropy = -65.50148508 energy(sigma->0) = -65.78993295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.7187059E-01 (-0.9242316E-01)
number of electron 97.9999983 magnetization
augmentation part 8.4196644 magnetization
Broyden mixing:
rms(total) = 0.66597E+00 rms(broyden)= 0.66453E+00
rms(prec ) = 0.91525E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3162
1.5030 1.0249 0.4620 0.4620 0.3460 0.3460 0.2028 0.2028 0.1697 0.1171
0.1171 0.0875 0.0699 0.0699 0.0559 0.0647 0.0739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = -397.07967773
-Hartree energ DENC = -3716.14888953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.91959064
PAW double counting = 3993.95854064 -4041.43050896
entropy T*S EENTRO = -0.42777117
eigenvalues EBANDS = -1094.49134779
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.86228629 eV
energy without entropy = -65.43451513 energy(sigma->0) = -65.71969590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.2502321E-01 (-0.1165571E+00)
number of electron 98.0000001 magnetization
augmentation part 8.3906006 magnetization
Broyden mixing:
rms(total) = 0.62476E+00 rms(broyden)= 0.61957E+00
rms(prec ) = 0.82362E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3226
1.7672 0.8566 0.4605 0.4605 0.4244 0.3115 0.3115 0.2113 0.2113 0.1454
0.1349 0.0906 0.0906 0.0698 0.0698 0.0559 0.0648 0.0707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = -397.07967773
-Hartree energ DENC = -3715.73949836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.88213032
PAW double counting = 3996.71260336 -4044.18438217
entropy T*S EENTRO = -0.44512823
eigenvalues EBANDS = -1094.82108786
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.83726308 eV
energy without entropy = -65.39213485 energy(sigma->0) = -65.68888700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.5188326E-01 (-0.4233094E-01)
number of electron 97.9999992 magnetization
augmentation part 8.2749722 magnetization
Broyden mixing:
rms(total) = 0.82134E+00 rms(broyden)= 0.82032E+00
rms(prec ) = 0.11227E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3171
1.7566 0.9109 0.4589 0.4589 0.4623 0.3069 0.3069 0.2263 0.2263 0.1508
0.1508 0.0982 0.0982 0.0699 0.0699 0.0559 0.0812 0.0645 0.0709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = -397.07967773
-Hartree energ DENC = -3717.01297290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.89332895
PAW double counting = 4005.80117912 -4053.31732926
entropy T*S EENTRO = -0.46068533
eigenvalues EBANDS = -1093.55076677
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.88914634 eV
energy without entropy = -65.42846101 energy(sigma->0) = -65.73558456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.8817720E-01 (-0.2193520E-01)
number of electron 98.0000000 magnetization
augmentation part 8.2623306 magnetization
Broyden mixing:
rms(total) = 0.10804E+01 rms(broyden)= 0.10800E+01
rms(prec ) = 0.14961E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3255
1.8196 0.8475 0.5904 0.4607 0.4607 0.3990 0.3990 0.2059 0.2059 0.2043
0.2043 0.1062 0.1062 0.0698 0.0698 0.0844 0.0844 0.0559 0.0648 0.0705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = -397.07967773
-Hartree energ DENC = -3716.88061294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.90677835
PAW double counting = 4007.39286522 -4054.91693459
entropy T*S EENTRO = -0.38771096
eigenvalues EBANDS = -1093.84980847
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.97732354 eV
energy without entropy = -65.58961258 energy(sigma->0) = -65.84808655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 234
total energy-change (2. order) :-0.1971303E+00 (-0.1786127E-01)
number of electron 98.0000000 magnetization
augmentation part 8.2305242 magnetization
Broyden mixing:
rms(total) = 0.12435E+01 rms(broyden)= 0.12434E+01
rms(prec ) = 0.17304E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3294
1.8748 0.7724 0.6451 0.4697 0.4697 0.4948 0.4948 0.2286 0.2286 0.1952
0.1952 0.1351 0.1165 0.1025 0.0890 0.0699 0.0699 0.0559 0.0647 0.0758
0.0700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = -397.07967773
-Hartree energ DENC = -3717.91724755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.94815611
PAW double counting = 4013.18330576 -4060.76758386
entropy T*S EENTRO = -0.40527568
eigenvalues EBANDS = -1092.97390848
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.17445383 eV
energy without entropy = -65.76917815 energy(sigma->0) = -66.03936194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.9160864E-02 (-0.7732210E-02)
number of electron 97.9999999 magnetization
augmentation part 8.2067344 magnetization
Broyden mixing:
rms(total) = 0.12612E+01 rms(broyden)= 0.12611E+01
rms(prec ) = 0.17714E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3336
1.8919 0.8170 0.5867 0.5867 0.5756 0.4757 0.4757 0.2516 0.2516 0.1989
0.1989 0.1598 0.1598 0.1060 0.1060 0.0699 0.0699 0.0559 0.0869 0.0792
0.0647 0.0700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = -397.07967773
-Hartree energ DENC = -3718.61991019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.96429468
PAW double counting = 4015.71100776 -4063.34785761
entropy T*S EENTRO = -0.43803541
eigenvalues EBANDS = -1092.21121378
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.18361469 eV
energy without entropy = -65.74557929 energy(sigma->0) = -66.03760289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.1533995E+00 (-0.8195012E-02)
number of electron 97.9999997 magnetization
augmentation part 8.2306143 magnetization
Broyden mixing:
rms(total) = 0.11456E+01 rms(broyden)= 0.11455E+01
rms(prec ) = 0.16031E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3512
1.9063 0.9315 0.8037 0.8037 0.4703 0.4703 0.4486 0.3117 0.3117 0.2119
0.2119 0.1829 0.1829 0.1159 0.1159 0.1016 0.0699 0.0699 0.0559 0.0874
0.0779 0.0647 0.0700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = -397.07967773
-Hartree energ DENC = -3718.14277723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.93309400
PAW double counting = 4014.49118293 -4062.14894805
entropy T*S EENTRO = -0.46488307
eigenvalues EBANDS = -1092.45598366
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.03021523 eV
energy without entropy = -65.56533216 energy(sigma->0) = -65.87525421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 234
total energy-change (2. order) : 0.2856842E+00 (-0.6973339E-01)
number of electron 97.9999994 magnetization
augmentation part 8.4195994 magnetization
Broyden mixing:
rms(total) = 0.35357E+00 rms(broyden)= 0.34473E+00
rms(prec ) = 0.40760E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3485
1.9434 0.8677 0.8275 0.8275 0.4696 0.4696 0.4107 0.3626 0.3626 0.2513
0.2063 0.2063 0.1909 0.1581 0.1180 0.0987 0.0987 0.0699 0.0699 0.0559
0.0865 0.0647 0.0782 0.0700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = -397.07967773
-Hartree energ DENC = -3717.18490127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.81414948
PAW double counting = 4012.06787715 -4059.78616128
entropy T*S EENTRO = -0.46292876
eigenvalues EBANDS = -1092.95066619
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.74453101 eV
energy without entropy = -65.28160226 energy(sigma->0) = -65.59022143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.9190942E-01 (-0.1723811E-01)
number of electron 97.9999992 magnetization
augmentation part 8.4935397 magnetization
Broyden mixing:
rms(total) = 0.55300E+00 rms(broyden)= 0.55139E+00
rms(prec ) = 0.70804E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3519
1.9981 0.8932 0.8932 0.4705 0.4705 0.5557 0.5557 0.4111 0.4111 0.2675
0.2675 0.2094 0.2094 0.2006 0.1657 0.1171 0.1035 0.1035 0.0699 0.0699
0.0559 0.0869 0.0780 0.0647 0.0700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = -397.07967773
-Hartree energ DENC = -3717.09371420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.73371733
PAW double counting = 4011.76568564 -4059.53647384
entropy T*S EENTRO = -0.43343453
eigenvalues EBANDS = -1093.03032070
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.83644044 eV
energy without entropy = -65.40300591 energy(sigma->0) = -65.69196226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.5054218E-01 (-0.1945929E-02)
number of electron 97.9999992 magnetization
augmentation part 8.4773999 magnetization
Broyden mixing:
rms(total) = 0.50077E+00 rms(broyden)= 0.50072E+00
rms(prec ) = 0.64670E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3656
1.8957 0.9372 0.9372 0.8368 0.5501 0.5501 0.4703 0.4703 0.4000 0.4000
0.2397 0.2397 0.2084 0.2084 0.1798 0.1649 0.1172 0.1024 0.1024 0.0699
0.0699 0.0559 0.0869 0.0647 0.0780 0.0700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = -397.07967773
-Hartree energ DENC = -3716.94404671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.74292656
PAW double counting = 4011.08131969 -4058.84016736
entropy T*S EENTRO = -0.46272995
eigenvalues EBANDS = -1093.12130034
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.78589826 eV
energy without entropy = -65.32316831 energy(sigma->0) = -65.63165494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.6627723E-02 (-0.2793046E-02)
number of electron 97.9999994 magnetization
augmentation part 8.4997006 magnetization
Broyden mixing:
rms(total) = 0.48711E+00 rms(broyden)= 0.48696E+00
rms(prec ) = 0.64801E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3885
2.0736 1.1394 0.8396 0.8396 0.7013 0.7013 0.4695 0.4695 0.4277 0.4277
0.3638 0.2287 0.2287 0.2089 0.2089 0.1714 0.1714 0.1170 0.1027 0.1027
0.0699 0.0699 0.0559 0.0869 0.0647 0.0780 0.0700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = -397.07967773
-Hartree energ DENC = -3716.66783845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.71955127
PAW double counting = 4009.84033530 -4057.59383392
entropy T*S EENTRO = -0.43986760
eigenvalues EBANDS = -1093.39571700
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.77927053 eV
energy without entropy = -65.33940294 energy(sigma->0) = -65.63264800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.2591736E-01 (-0.6582981E-02)
number of electron 97.9999995 magnetization
augmentation part 8.4510285 magnetization
Broyden mixing:
rms(total) = 0.18580E+00 rms(broyden)= 0.18386E+00
rms(prec ) = 0.24556E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4082
2.1344 1.4812 0.8522 0.8522 0.7559 0.7559 0.4696 0.4696 0.4748 0.4748
0.3632 0.3160 0.2091 0.2091 0.2276 0.2276 0.1689 0.1689 0.1170 0.1027
0.1027 0.0699 0.0699 0.0559 0.0869 0.0647 0.0780 0.0700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = -397.07967773
-Hartree energ DENC = -3716.72654272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.71200856
PAW double counting = 4010.26152603 -4058.01426454
entropy T*S EENTRO = -0.49387979
eigenvalues EBANDS = -1093.25030057
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.75335317 eV
energy without entropy = -65.25947338 energy(sigma->0) = -65.58872657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.4383859E-01 (-0.2030591E-02)
number of electron 97.9999995 magnetization
augmentation part 8.4765079 magnetization
Broyden mixing:
rms(total) = 0.25986E+00 rms(broyden)= 0.25975E+00
rms(prec ) = 0.36274E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4208
2.2439 1.4617 0.9229 0.9229 0.7528 0.7528 0.4697 0.4697 0.5710 0.5710
0.3939 0.3939 0.2618 0.2090 0.2090 0.2212 0.2212 0.1686 0.1686 0.1170
0.1027 0.1027 0.0699 0.0699 0.0559 0.0869 0.0647 0.0780 0.0700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = -397.07967773
-Hartree energ DENC = -3716.37361133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.65553485
PAW double counting = 4009.19974281 -4056.96199254
entropy T*S EENTRO = -0.48564001
eigenvalues EBANDS = -1093.58932541
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.79719176 eV
energy without entropy = -65.31155176 energy(sigma->0) = -65.63531176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2827767E-02 (-0.1196552E-01)
number of electron 97.9999996 magnetization
augmentation part 8.4147169 magnetization
Broyden mixing:
rms(total) = 0.23108E+00 rms(broyden)= 0.22868E+00
rms(prec ) = 0.30435E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4199
2.2338 1.5354 0.9480 0.9480 0.7671 0.7671 0.5921 0.5921 0.4697 0.4697
0.3915 0.3915 0.2089 0.2089 0.2209 0.2209 0.2453 0.2303 0.1693 0.1693
0.1170 0.1027 0.1027 0.0699 0.0699 0.0559 0.0869 0.0647 0.0780 0.0700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = -397.07967773
-Hartree energ DENC = -3716.61529227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.66382207
PAW double counting = 4009.62778231 -4057.39283644
entropy T*S EENTRO = -0.49776689
eigenvalues EBANDS = -1093.34382816
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.80001953 eV
energy without entropy = -65.30225264 energy(sigma->0) = -65.63409723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.2860414E-01 (-0.3383411E-01)
number of electron 97.9999994 magnetization
augmentation part 8.5062064 magnetization
Broyden mixing:
rms(total) = 0.41627E+00 rms(broyden)= 0.41470E+00
rms(prec ) = 0.57935E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4619
2.3126 1.9043 1.2050 1.2050 0.7518 0.7518 0.7228 0.7228 0.4697 0.4697
0.4688 0.4688 0.3299 0.3299 0.2090 0.2090 0.2253 0.2253 0.1834 0.1690
0.1690 0.1170 0.1027 0.1027 0.0699 0.0699 0.0559 0.0869 0.0647 0.0780
0.0700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = -397.07967773
-Hartree energ DENC = -3716.29697248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.62655019
PAW double counting = 4007.88708117 -4055.67923775
entropy T*S EENTRO = -0.46624053
eigenvalues EBANDS = -1093.65790412
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.82862367 eV
energy without entropy = -65.36238314 energy(sigma->0) = -65.67321016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.2620733E-01 (-0.2480749E-02)
number of electron 97.9999995 magnetization
augmentation part 8.4789285 magnetization
Broyden mixing:
rms(total) = 0.22719E+00 rms(broyden)= 0.22711E+00
rms(prec ) = 0.31948E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4791
2.3262 2.2545 1.1862 1.1862 0.7500 0.7500 0.7648 0.7648 0.4697 0.4697
0.5042 0.5042 0.5107 0.3606 0.3188 0.2090 0.2090 0.2256 0.2256 0.1874
0.1690 0.1690 0.1170 0.1027 0.1027 0.0699 0.0699 0.0559 0.0869 0.0647
0.0780 0.0700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = -397.07967773
-Hartree energ DENC = -3716.50239423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.62797456
PAW double counting = 4006.99596588 -4054.81867057
entropy T*S EENTRO = -0.48278837
eigenvalues EBANDS = -1093.38060346
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.80241634 eV
energy without entropy = -65.31962797 energy(sigma->0) = -65.64148688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 261
total energy-change (2. order) : 0.6431496E-03 (-0.2728529E-02)
number of electron 97.9999994 magnetization
augmentation part 8.4452836 magnetization
Broyden mixing:
rms(total) = 0.59180E-01 rms(broyden)= 0.57614E-01
rms(prec ) = 0.79179E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4904
2.6125 2.3254 1.1158 1.1158 0.7509 0.7509 0.8799 0.7358 0.7358 0.4697
0.4697 0.4615 0.4615 0.4516 0.3158 0.3158 0.2090 0.2090 0.2261 0.2261
0.1893 0.1689 0.1689 0.1170 0.1027 0.1027 0.0699 0.0699 0.0559 0.0869
0.0647 0.0780 0.0700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = -397.07967773
-Hartree energ DENC = -3716.80909319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.63130119
PAW double counting = 4007.27486975 -4055.11570608
entropy T*S EENTRO = -0.49265646
eigenvalues EBANDS = -1093.04858827
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.80177319 eV
energy without entropy = -65.30911673 energy(sigma->0) = -65.63755437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.1128709E-01 (-0.1364986E-02)
number of electron 97.9999995 magnetization
augmentation part 8.4230201 magnetization
Broyden mixing:
rms(total) = 0.13676E+00 rms(broyden)= 0.13620E+00
rms(prec ) = 0.18502E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5096
2.7851 2.4682 1.1671 1.1671 0.7495 0.7495 0.8873 0.8291 0.8291 0.4697
0.4697 0.4927 0.4927 0.4594 0.4594 0.3189 0.3189 0.2090 0.2090 0.2258
0.2258 0.1881 0.1690 0.1690 0.1170 0.1027 0.1027 0.0699 0.0699 0.0559
0.0869 0.0647 0.0780 0.0700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = -397.07967773
-Hartree energ DENC = -3716.96317775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.62861892
PAW double counting = 4007.26852255 -4055.11868447
entropy T*S EENTRO = -0.50003125
eigenvalues EBANDS = -1092.88640814
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.81306028 eV
energy without entropy = -65.31302903 energy(sigma->0) = -65.64638320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.3042722E-02 (-0.3424928E-03)
number of electron 97.9999995 magnetization
augmentation part 8.4299807 magnetization
Broyden mixing:
rms(total) = 0.73119E-01 rms(broyden)= 0.73095E-01
rms(prec ) = 0.97996E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5276
2.9741 2.4894 1.2868 1.2868 0.9538 0.9117 0.9117 0.7484 0.7484 0.4697
0.4697 0.5400 0.5400 0.4668 0.4668 0.3635 0.3124 0.3124 0.2090 0.2090
0.2259 0.2259 0.1884 0.1690 0.1690 0.1170 0.1027 0.1027 0.0699 0.0699
0.0559 0.0869 0.0647 0.0780 0.0700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = -397.07967773
-Hartree energ DENC = -3716.98605683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.62665894
PAW double counting = 4006.96351867 -4054.81819860
entropy T*S EENTRO = -0.49815137
eigenvalues EBANDS = -1092.85588824
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.81001756 eV
energy without entropy = -65.31186619 energy(sigma->0) = -65.64396710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1494703E-02 (-0.3356325E-03)
number of electron 97.9999995 magnetization
augmentation part 8.4387688 magnetization
Broyden mixing:
rms(total) = 0.18771E-01 rms(broyden)= 0.18136E-01
rms(prec ) = 0.24348E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5459
2.9342 2.7559 1.2900 1.2900 1.1403 1.1403 0.7483 0.7483 0.4697 0.4697
0.6677 0.6677 0.6820 0.4726 0.4726 0.4847 0.3783 0.3136 0.3136 0.2090
0.2090 0.2259 0.2259 0.1884 0.1690 0.1690 0.1170 0.1027 0.1027 0.0699
0.0699 0.0559 0.0869 0.0647 0.0780 0.0700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = -397.07967773
-Hartree energ DENC = -3717.00591580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.62173760
PAW double counting = 4006.73250247 -4054.58883473
entropy T*S EENTRO = -0.49689701
eigenvalues EBANDS = -1092.83220465
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.81151226 eV
energy without entropy = -65.31461525 energy(sigma->0) = -65.64587993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.2647531E-02 (-0.5847938E-04)
number of electron 97.9999995 magnetization
augmentation part 8.4401552 magnetization
Broyden mixing:
rms(total) = 0.21175E-01 rms(broyden)= 0.21026E-01
rms(prec ) = 0.28974E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5698
3.7113 2.4800 1.6617 1.2544 1.2544 0.7483 0.7483 0.8150 0.8150 0.7179
0.7179 0.4697 0.4697 0.5689 0.4959 0.4959 0.4703 0.3433 0.3149 0.3149
0.2090 0.2090 0.2259 0.2259 0.1884 0.1690 0.1690 0.1170 0.1027 0.1027
0.0699 0.0699 0.0559 0.0869 0.0647 0.0780 0.0700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = -397.07967773
-Hartree energ DENC = -3717.04245693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.62040248
PAW double counting = 4006.64448424 -4054.49331504
entropy T*S EENTRO = -0.49389382
eigenvalues EBANDS = -1092.80748058
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.81415979 eV
energy without entropy = -65.32026597 energy(sigma->0) = -65.64952852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.7489999E-03 (-0.4253412E-04)
number of electron 97.9999995 magnetization
augmentation part 8.4375607 magnetization
Broyden mixing:
rms(total) = 0.15236E-01 rms(broyden)= 0.15177E-01
rms(prec ) = 0.20209E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5957
4.1604 2.5275 1.6709 1.2281 1.2281 1.0640 1.0640 0.7482 0.7482 0.7818
0.7818 0.4697 0.4697 0.5930 0.5930 0.4665 0.4665 0.3799 0.3576 0.3123
0.3123 0.2090 0.2090 0.2259 0.2259 0.1884 0.1690 0.1690 0.1170 0.1027
0.1027 0.0699 0.0699 0.0559 0.0869 0.0647 0.0780 0.0700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = -397.07967773
-Hartree energ DENC = -3717.05172867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.61971458
PAW double counting = 4006.58181740 -4054.42418158
entropy T*S EENTRO = -0.49628516
eigenvalues EBANDS = -1092.80234523
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.81490879 eV
energy without entropy = -65.31862364 energy(sigma->0) = -65.64948041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.5205882E-03 (-0.1421955E-04)
number of electron 97.9999995 magnetization
augmentation part 8.4360258 magnetization
Broyden mixing:
rms(total) = 0.13083E-01 rms(broyden)= 0.13057E-01
rms(prec ) = 0.17255E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6185
4.3024 2.3957 1.7825 1.7825 1.2358 1.2358 1.0522 0.7482 0.7482 0.7849
0.7849 0.4697 0.4697 0.6149 0.6149 0.5323 0.4760 0.4760 0.4259 0.3495
0.3134 0.3134 0.2090 0.2090 0.2259 0.2259 0.1884 0.1690 0.1690 0.1170
0.1027 0.1027 0.0699 0.0699 0.0559 0.0869 0.0647 0.0780 0.0700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = -397.07967773
-Hartree energ DENC = -3717.03803510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.61808502
PAW double counting = 4006.52353469 -4054.36238486
entropy T*S EENTRO = -0.49677322
eigenvalues EBANDS = -1092.81795578
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.81542938 eV
energy without entropy = -65.31865617 energy(sigma->0) = -65.64983831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.3484212E-03 (-0.1989228E-04)
number of electron 97.9999995 magnetization
augmentation part 8.4374780 magnetization
Broyden mixing:
rms(total) = 0.26068E-01 rms(broyden)= 0.26052E-01
rms(prec ) = 0.35366E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6373
4.6517 2.5028 1.7639 1.7639 1.2520 1.2520 1.0006 1.0006 0.7482 0.7482
0.7828 0.7828 0.4697 0.4697 0.5889 0.5889 0.5904 0.4724 0.4724 0.3959
0.3532 0.3130 0.3130 0.2090 0.2090 0.2259 0.2259 0.1884 0.1690 0.1690
0.1170 0.1027 0.1027 0.0699 0.0699 0.0559 0.0869 0.0647 0.0780 0.0700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = -397.07967773
-Hartree energ DENC = -3717.00785954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.61532496
PAW double counting = 4006.48342600 -4054.32084065
entropy T*S EENTRO = -0.49681107
eigenvalues EBANDS = -1092.84711737
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.81577780 eV
energy without entropy = -65.31896674 energy(sigma->0) = -65.65017411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1021767E-03 (-0.7129696E-05)
number of electron 97.9999995 magnetization
augmentation part 8.4382282 magnetization
Broyden mixing:
rms(total) = 0.19771E-01 rms(broyden)= 0.19763E-01
rms(prec ) = 0.26998E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6685
5.2754 2.4249 2.4249 1.4303 1.4303 1.2410 1.2410 1.0420 0.7482 0.7482
0.7985 0.7985 0.4697 0.4697 0.6235 0.6235 0.6047 0.4737 0.4737 0.4737
0.4017 0.3506 0.3131 0.3131 0.2090 0.2090 0.2259 0.2259 0.1884 0.1690
0.1690 0.1170 0.1027 0.1027 0.0699 0.0699 0.0559 0.0869 0.0647 0.0780
0.0700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = -397.07967773
-Hartree energ DENC = -3716.99357196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.61363598
PAW double counting = 4006.47623919 -4054.31448908
entropy T*S EENTRO = -0.49612130
eigenvalues EBANDS = -1092.85967267
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.81587998 eV
energy without entropy = -65.31975868 energy(sigma->0) = -65.65050621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.2066050E-03 (-0.2236274E-05)
number of electron 97.9999995 magnetization
augmentation part 8.4383682 magnetization
Broyden mixing:
rms(total) = 0.19347E-01 rms(broyden)= 0.19346E-01
rms(prec ) = 0.26540E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6889
5.6789 2.4071 2.1615 1.6330 1.6330 1.2270 1.2270 1.3095 0.7482 0.7482
0.8131 0.8131 0.7115 0.7115 0.4697 0.4697 0.5822 0.5822 0.4725 0.4725
0.4625 0.4076 0.3507 0.3131 0.3131 0.2090 0.2090 0.2259 0.2259 0.1884
0.1690 0.1690 0.1170 0.1027 0.1027 0.0699 0.0699 0.0559 0.0869 0.0647
0.0780 0.0700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = -397.07967773
-Hartree energ DENC = -3716.98614006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.61257021
PAW double counting = 4006.52803867 -4054.36715607
entropy T*S EENTRO = -0.49595886
eigenvalues EBANDS = -1092.86554034
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.81608658 eV
energy without entropy = -65.32012773 energy(sigma->0) = -65.65076697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.5800058E-04 (-0.1850278E-04)
number of electron 97.9999995 magnetization
augmentation part 8.4371585 magnetization
Broyden mixing:
rms(total) = 0.54727E-02 rms(broyden)= 0.53450E-02
rms(prec ) = 0.74695E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7049
5.7731 2.6653 1.9384 1.9384 1.5924 1.5924 1.2242 1.2242 0.7482 0.7482
0.8071 0.8071 0.8023 0.8023 0.4697 0.4697 0.6074 0.6074 0.5169 0.4733
0.4733 0.4302 0.4075 0.3505 0.3131 0.3131 0.2090 0.2090 0.2259 0.2259
0.1884 0.1690 0.1690 0.1170 0.1027 0.1027 0.0699 0.0699 0.0559 0.0869
0.0647 0.0780 0.0700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = -397.07967773
-Hartree energ DENC = -3716.98560730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.61250198
PAW double counting = 4006.52843117 -4054.36822125
entropy T*S EENTRO = -0.49597795
eigenvalues EBANDS = -1092.86537110
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.81614458 eV
energy without entropy = -65.32016664 energy(sigma->0) = -65.65081860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1426081E-03 (-0.9011725E-05)
number of electron 97.9999995 magnetization
augmentation part 8.4354845 magnetization
Broyden mixing:
rms(total) = 0.71012E-02 rms(broyden)= 0.70485E-02
rms(prec ) = 0.95376E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7313
6.0164 2.9543 2.0903 1.9390 1.9390 1.4428 1.2265 1.2265 1.1197 0.7483
0.7483 0.8058 0.8058 0.4697 0.4697 0.7073 0.7073 0.6123 0.6123 0.5805
0.4731 0.4731 0.4087 0.4087 0.3503 0.3131 0.3131 0.2090 0.2090 0.2259
0.2259 0.1884 0.1690 0.1690 0.1170 0.1027 0.1027 0.0699 0.0699 0.0559
0.0869 0.0647 0.0780 0.0700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = -397.07967773
-Hartree energ DENC = -3716.99212032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.61308989
PAW double counting = 4006.56343342 -4054.40338889
entropy T*S EENTRO = -0.49655704
eigenvalues EBANDS = -1092.85884411
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.81628719 eV
energy without entropy = -65.31973015 energy(sigma->0) = -65.65076818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.4633886E-04 (-0.1672355E-05)
number of electron 97.9999995 magnetization
augmentation part 8.4356029 magnetization
Broyden mixing:
rms(total) = 0.45281E-02 rms(broyden)= 0.45245E-02
rms(prec ) = 0.62233E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7555
5.9890 3.0367 2.2735 1.7840 1.7840 1.6667 1.1233 1.1233 0.8750 0.8750
0.8519 0.8519 0.7411 0.7411 0.7068 0.5826 0.5076 0.5076 0.4968 0.4301
0.4050 0.3649 0.3386 0.3386 0.2380 0.2380 0.2136 0.1634 0.1634 0.1143
0.1143 0.0363 0.0363 0.0992 0.0785 0.0753 0.0753 0.0576 0.0615 0.0615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = -397.07967773
-Hartree energ DENC = -3716.99438420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.61317016
PAW double counting = 4006.58041508 -4054.42014404
entropy T*S EENTRO = -0.49665950
eigenvalues EBANDS = -1092.85683089
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.81633353 eV
energy without entropy = -65.31967403 energy(sigma->0) = -65.65078037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.2513820E-04 (-0.1077479E-05)
number of electron 97.9999995 magnetization
augmentation part 8.4361933 magnetization
Broyden mixing:
rms(total) = 0.11767E-02 rms(broyden)= 0.11519E-02
rms(prec ) = 0.15576E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7807
6.3564 3.3857 2.0792 2.0792 1.7758 1.7758 1.1166 1.1166 0.8728 0.8728
0.9612 0.9612 0.7750 0.7750 0.6800 0.5855 0.5855 0.5135 0.5135 0.4873
0.4383 0.4053 0.3547 0.3547 0.3610 0.2370 0.2370 0.2131 0.1636 0.1636
0.0366 0.0366 0.1144 0.1144 0.0994 0.0575 0.0612 0.0612 0.0743 0.0778
0.0778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = -397.07967773
-Hartree energ DENC = -3716.98960669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.61283423
PAW double counting = 4006.55040732 -4054.39021557
entropy T*S EENTRO = -0.49648608
eigenvalues EBANDS = -1092.86139174
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.81635867 eV
energy without entropy = -65.31987259 energy(sigma->0) = -65.65086331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.2214886E-04 (-0.3250173E-06)
number of electron 97.9999995 magnetization
augmentation part 8.4362702 magnetization
Broyden mixing:
rms(total) = 0.69263E-03 rms(broyden)= 0.68400E-03
rms(prec ) = 0.93155E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8095
6.4955 3.9748 2.3054 1.8574 1.7328 1.7328 1.3600 1.1599 1.1599 0.8833
0.8833 0.9053 0.9053 0.7917 0.7917 0.6604 0.6046 0.6046 0.5157 0.5157
0.4765 0.3765 0.3765 0.4184 0.4007 0.3498 0.2001 0.2001 0.2131 0.1664
0.1664 0.1142 0.1142 0.0373 0.0373 0.1028 0.0549 0.0645 0.0645 0.0622
0.0789 0.0815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = -397.07967773
-Hartree energ DENC = -3716.98807024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.61264576
PAW double counting = 4006.54512884 -4054.38519559
entropy T*S EENTRO = -0.49645745
eigenvalues EBANDS = -1092.86253201
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.81638082 eV
energy without entropy = -65.31992337 energy(sigma->0) = -65.65089500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.1276631E-04 (-0.3550460E-06)
number of electron 97.9999995 magnetization
augmentation part 8.4361023 magnetization
Broyden mixing:
rms(total) = 0.20450E-02 rms(broyden)= 0.20427E-02
rms(prec ) = 0.28266E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8299
6.9613 3.9787 2.4836 2.0299 1.8375 1.8375 0.9473 0.9473 1.1403 1.1403
1.0448 1.0448 0.8064 0.8064 0.8292 0.8292 0.7147 0.5645 0.5645 0.5280
0.5280 0.4765 0.3505 0.3505 0.4095 0.4095 0.3740 0.2934 0.2144 0.1749
0.1464 0.1464 0.0356 0.0356 0.1101 0.0935 0.0935 0.0530 0.0590 0.0612
0.0705 0.0770 0.0857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = -397.07967773
-Hartree energ DENC = -3716.98638725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.61253862
PAW double counting = 4006.54170473 -4054.38190074
entropy T*S EENTRO = -0.49649831
eigenvalues EBANDS = -1092.86395049
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.81639359 eV
energy without entropy = -65.31989528 energy(sigma->0) = -65.65089415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.2155196E-05 (-0.1656517E-06)
number of electron 97.9999995 magnetization
augmentation part 8.4361023 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = -397.07967773
-Hartree energ DENC = -3716.98450138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.61240238
PAW double counting = 4006.53393594 -4054.37413597
entropy T*S EENTRO = -0.49644736
eigenvalues EBANDS = -1092.86574921
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.81639574 eV
energy without entropy = -65.31994838 energy(sigma->0) = -65.65091329
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201 0.7089 0.6991
(the norm of the test charge is 1.0000)
1-112.4270 2 -80.2398 3 -41.7424 4 -42.0012 5 -41.6639
6 -41.1714 7 -41.3603 8 -42.4848 9 -41.3466 10 -42.0242
11 -40.8908 12 -41.2601 13 -41.0689 14 -42.8600 15 -42.3426
16 -41.8598 17 -41.4847 18 -41.6954 19 -41.5684 20 -41.0290
21 -41.1641 22 -40.8702 23 -41.6146 24 -41.2737 25 -41.3021
26 -41.7864 27 -41.2541 28 -41.1653 29 -73.7552 30 -75.0818
31 -75.1865 32 -74.9700 33 -62.9128 34 -60.1775 35 -62.8246
36 -61.8989 37 -62.9583 38 -62.3141 39 -62.9357 40 -62.8633
E-fermi : -5.6299 XC(G=0): -2.5614 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.9096 2.00000
2 -26.8682 2.00000
3 -26.7840 2.00000
4 -26.6299 2.00000
5 -26.6130 2.00000
6 -21.1925 2.00000
7 -20.7116 2.00000
8 -17.2862 2.00000
9 -17.1415 2.00000
10 -17.1326 2.00000
11 -14.4467 2.00000
12 -14.1682 2.00000
13 -14.0792 2.00000
14 -14.0621 2.00000
15 -13.9974 2.00000
16 -13.8946 2.00000
17 -13.3802 2.00000
18 -11.1503 2.00000
19 -10.8610 2.00000
20 -9.7300 2.00000
21 -8.4998 2.00000
22 -8.3078 2.00000
23 -8.0606 2.00000
24 -7.6728 2.00000
25 -7.4308 2.00000
26 -7.3027 2.00000
27 -7.2119 2.00000
28 -7.1787 2.00000
29 -7.0105 2.00000
30 -6.7056 2.00000
31 -6.6305 2.00000
32 -6.5038 2.00000
33 -6.4542 2.00000
34 -6.3883 2.00000
35 -6.2687 2.00006
36 -6.2003 2.00042
37 -6.1587 2.00119
38 -6.0791 2.00667
39 -6.0269 2.01678
40 -5.9792 2.03314
41 -5.9073 2.06449
42 -5.8108 2.02436
43 -5.7417 1.80159
44 -5.7286 1.73287
45 -5.6999 1.55400
46 -5.6769 1.38559
47 -5.6527 1.19171
48 -5.6314 1.01245
49 -5.6287 0.99011
50 -5.6113 0.84286
51 -5.5891 0.66235
52 -5.5811 0.60057
53 -5.5706 0.52153
54 -5.5578 0.43155
55 -5.5511 0.38678
56 -5.5407 0.32196
57 -5.5255 0.23616
58 -5.5193 0.20454
59 -5.4869 0.06989
60 -5.4739 0.03050
61 -5.4258 -0.05422
62 -5.4192 -0.05962
63 -5.1993 -0.00945
64 -5.0741 -0.00061
65 -5.0368 -0.00023
66 -4.9130 -0.00000
67 -4.8907 -0.00000
68 -4.7926 -0.00000
69 -4.7612 -0.00000
70 -4.7216 -0.00000
71 -4.6809 -0.00000
72 -4.3528 -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
-26.192 0.076 0.008 -0.040 0.000 8.192 -0.037 -0.004
0.076 -26.196 -0.022 -0.007 0.041 -0.037 8.194 0.011
0.008 -0.022 -26.253 0.046 0.052 -0.004 0.011 8.222
-0.040 -0.007 0.046 -26.276 0.080 0.020 0.004 -0.022
0.000 0.041 0.052 0.080 -26.185 -0.000 -0.020 -0.025
8.192 -0.037 -0.004 0.020 -0.000 2.131 0.013 0.001
-0.037 8.194 0.011 0.004 -0.020 0.013 2.130 -0.004
-0.004 0.011 8.222 -0.022 -0.025 0.001 -0.004 2.120
0.020 0.004 -0.022 8.233 -0.039 -0.007 -0.001 0.008
-0.000 -0.020 -0.025 -0.039 8.189 0.000 0.007 0.008
0.000 -0.000 -0.000 0.002 -0.001 0.003 0.011 0.007
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-0.005 -0.000 -0.005 0.010 0.008 -0.004 -0.000 -0.002
total augmentation occupancy for first ion, spin component: 1
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0.000 -0.001 -0.001 -0.001 1.999 0.000 -0.000 0.001 -0.000 0.000 -0.001 -0.005 -0.008 0.011 -0.040 0.004
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-0.026 0.003 -0.024 0.014 0.025 0.010 0.007 -0.003 -0.024 -0.010 -0.007 -0.009 0.047 -0.159 -0.197 -0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald -13.25839 -541.49179 157.66583 51.87974 -210.30826 -70.15428
Hartree 1404.36619 777.74252 1534.81250 16.29416 -195.57012 -76.35508
E(xc) -333.33440 -332.19516 -333.89500 0.01395 -0.44298 0.01410
Local -2469.85501 -1325.65298 -2742.36425 -53.80726 415.21970 145.52673
n-local 19.12800 21.06942 29.45812 1.04436 -2.12661 2.15209
augment 189.10891 189.64853 188.51078 -0.45891 -0.00784 0.48739
Kinetic 1145.34306 1143.25202 1118.84227 -15.24712 -1.21794 1.43710
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -46.3937777 -55.5195653 -34.8618933 -0.2810725 5.5459697 3.1080502
in kB -22.0240174 -26.3562041 -16.5496104 -0.1334305 2.6327783 1.4754511
external PRESSURE = -21.6432773 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.283E+02 -.208E+03 0.508E+02 -.336E+02 0.213E+03 -.565E+02 0.644E+01 -.691E+01 0.692E+01 0.773E-03 -.223E-02 0.350E-02
0.659E+02 0.519E+02 -.527E+02 -.747E+02 -.536E+02 0.582E+02 0.147E+02 0.300E+01 -.903E+01 -.300E-02 0.578E-03 0.224E-02
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0.944E+00 -.653E+01 -.900E+01 -.119E+01 0.654E+01 0.855E+01 -.111E-01 0.200E-02 -.482E-01 0.198E-03 -.364E-03 0.248E-03
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0.171E+01 -.122E+02 -.145E+02 0.140E+00 0.118E+02 0.151E+02 -.226E+01 0.112E+01 -.125E+01 -.714E-03 -.507E-03 0.779E-03
0.352E+01 0.146E+02 -.199E+02 -.585E+01 -.109E+02 0.212E+02 0.344E+01 -.567E+01 -.197E+01 0.140E-02 -.329E-03 0.582E-03
0.754E+02 0.150E+03 0.518E+02 -.791E+02 -.156E+03 -.565E+02 0.769E+01 0.120E+02 0.895E+01 0.529E-03 -.115E-02 -.238E-02
0.125E+02 0.103E+02 -.786E+01 -.123E+02 -.107E+02 0.886E+01 -.404E+00 0.773E+00 -.146E+01 0.101E-02 -.262E-03 0.190E-02
-.267E+02 0.901E+02 -.887E+01 0.291E+02 -.962E+02 0.833E+01 -.265E+01 0.749E+01 0.825E+00 -.818E-03 -.622E-02 0.521E-02
0.236E+01 0.512E+01 0.254E+02 0.146E+00 -.619E+01 -.247E+02 -.382E+01 0.154E+01 -.131E+01 -.775E-03 -.268E-03 0.265E-03
-.541E+02 0.570E+01 0.325E+02 0.570E+02 -.275E+00 -.356E+02 -.763E+01 -.826E+01 0.625E+01 -.465E-03 -.876E-04 0.142E-02
0.553E+01 -.124E+02 0.441E+01 -.687E+01 0.136E+02 -.556E+01 0.178E+01 -.191E+01 0.160E+01 -.274E-03 -.407E-03 -.819E-03
0.107E+02 -.403E+02 0.115E+02 -.605E+01 0.423E+02 -.114E+02 -.563E+01 -.267E+01 0.153E+00 -.756E-03 0.516E-03 0.154E-03
-----------------------------------------------------------------------------------------------
-.314E+00 0.904E+01 0.405E+01 0.471E-13 0.355E-13 0.178E-13 0.317E+00 -.902E+01 -.406E+01 0.313E-02 -.186E-01 -.146E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.73600 7.41664 7.85737 1.100546 -1.728606 1.202934
12.36062 1.35496 8.32899 5.797294 1.245664 -3.550778
3.05579 4.37389 3.75819 0.949525 1.093958 -0.166864
2.26930 13.49500 4.06936 0.489791 -0.606155 -1.235596
2.28940 6.34180 10.34894 -0.256220 0.012796 -0.496941
2.75554 0.19420 9.86466 -1.142611 2.005751 0.625161
7.32680 4.95082 12.10074 -0.780352 -1.831701 1.702825
2.01237 14.57968 1.91247 0.965596 -1.448878 0.073032
10.51404 3.91076 3.45009 1.593441 -0.291316 0.303156
5.15459 14.50386 0.82737 0.030871 0.867255 -0.247257
5.71144 14.40518 4.84612 -2.738096 1.215814 -2.286066
0.07097 14.90488 7.15406 -1.077020 1.689907 0.233664
6.26300 1.51047 3.98355 3.885299 1.588430 1.367044
2.88832 12.87111 2.28495 -1.273716 2.090361 1.133288
6.02812 4.50121 2.02307 0.524304 0.216914 -0.984397
12.11147 5.38376 1.99485 0.983362 1.582125 -0.644310
7.08847 9.32264 14.62027 -0.002792 -0.323585 0.161625
1.10919 4.36774 6.01149 0.042090 0.668553 0.388810
7.06821 6.45801 0.98953 -0.476464 -0.472057 0.303759
7.30592 1.89151 4.31338 -3.985917 -1.348025 -1.244189
9.25755 7.23258 9.28103 -1.068765 -0.305125 -0.995081
5.03149 14.72641 4.26525 2.618983 -1.346469 2.300810
12.99990 6.96863 1.25683 -0.923626 -2.028780 0.745802
14.01069 2.10256 0.66359 0.183587 0.900926 -0.228778
2.74624 4.98348 14.13076 -0.786286 -0.065904 0.050597
3.94977 6.12361 2.99923 -0.511537 -1.636400 0.510272
5.60157 12.00829 7.82978 0.011346 -0.027049 -0.007867
13.00083 9.99194 6.10740 1.740474 -0.931375 0.411995
6.57121 2.80812 0.72138 -4.269437 -5.126874 -3.936670
7.46779 2.57332 10.42654 -0.135112 1.109418 0.410593
6.57171 3.63159 13.39104 0.723120 0.809835 -1.997714
1.06667 6.69550 7.54420 -0.415902 0.751438 -0.681169
1.65511 2.10222 10.47154 1.113270 -1.957225 -0.659733
5.92122 1.81775 0.06867 4.019031 5.558908 4.253832
4.49357 2.55289 5.45579 -0.204645 0.319588 -0.453422
8.17504 5.05513 8.31854 -0.179650 1.439038 0.291177
12.91227 3.15563 4.18237 -1.309059 0.477414 -0.543965
13.98844 1.74398 7.31887 -4.681990 -2.835470 3.157792
14.60635 4.80312 14.43898 0.437112 -0.647447 0.448479
0.12983 9.10241 6.58251 -0.989845 -0.685654 0.284149
-----------------------------------------------------------------------------------
total drift: 0.006604 0.002303 -0.002736
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -65.8163957404 eV
energy without entropy= -65.3199483825 energy(sigma->0) = -65.65091329
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.173E+02 g(Stress)= 0.000E+00
Reset! Starting new Quasi-Newton update for ions
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.7197350E+02 (-0.2121448E+03)
number of electron 97.9999974 magnetization
augmentation part 9.0362384 magnetization
free energy = 0.615710275950E+01 energy without entropy= 0.654964346877E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1967904E+02 (-0.2032241E+02)
number of electron 97.9999960 magnetization
augmentation part 9.6029235 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5001
0.5001
free energy = -0.135219396560E+02 energy without entropy= -0.135092205011E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.7850919E+01 (-0.1639215E+02)
number of electron 97.9999958 magnetization
augmentation part 9.0908580 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7327
1.2143 0.2511
free energy = -0.213728586991E+02 energy without entropy= -0.212683492787E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.7039886E+01 (-0.2423722E+02)
number of electron 97.9999967 magnetization
augmentation part 9.2248776 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6268
0.8484 0.8484 0.1834
free energy = -0.284127450775E+02 energy without entropy= -0.284116416665E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.1173582E+02 (-0.2215108E+02)
number of electron 97.9999971 magnetization
augmentation part 8.9142769 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5733
0.9461 0.9461 0.2005 0.2005
free energy = -0.401485616359E+02 energy without entropy= -0.402270149407E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.3376857E+02 (-0.8965902E+01)
number of electron 97.9999965 magnetization
augmentation part 9.3485909 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5408
1.0352 1.0352 0.2384 0.2384 0.1568
free energy = -0.637999622224E+01 energy without entropy= -0.625786507987E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1127638E+01 (-0.5060122E+01)
number of electron 97.9999969 magnetization
augmentation part 9.0087345 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5230
1.1292 1.1292 0.2908 0.2908 0.1582 0.1397
free energy = -0.525235844981E+01 energy without entropy= -0.521375646700E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.6268246E+01 (-0.1098765E+01)
number of electron 97.9999962 magnetization
augmentation part 8.8522640 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4691
1.1418 1.1418 0.3039 0.3039 0.1731 0.1279 0.0915
free energy = 0.101588787693E+01 energy without entropy= 0.112144459205E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.1390478E+01 (-0.4990978E+00)
number of electron 97.9999978 magnetization
augmentation part 8.8269305 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4491
1.1593 1.1593 0.3284 0.3284 0.1771 0.1860 0.1860 0.0684
free energy = 0.240636558817E+01 energy without entropy= 0.269864489976E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.8624569E+00 (-0.6300197E+00)
number of electron 97.9999949 magnetization
augmentation part 8.9597357 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4371
1.1842 1.1842 0.3986 0.3986 0.2218 0.2218 0.1662 0.0948 0.0635
free energy = 0.154390869743E+01 energy without entropy= 0.185570754080E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 11) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.8436693E+00 (-0.4543501E+00)
number of electron 97.9999967 magnetization
augmentation part 9.0646007 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4484
1.2472 1.2472 0.5055 0.5055 0.2508 0.2508 0.1678 0.1678 0.0707 0.0707
free energy = 0.238757802864E+01 energy without entropy= 0.269847908134E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 12) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.1374999E+00 (-0.3136941E+00)
number of electron 97.9999965 magnetization
augmentation part 8.9630262 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4380
1.2695 1.2695 0.5757 0.5757 0.2711 0.2711 0.1652 0.1652 0.0955 0.0955
0.0642
free energy = 0.252507797712E+01 energy without entropy= 0.271833239899E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 13) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1006829E-01 (-0.7442851E+00)
number of electron 97.9999966 magnetization
augmentation part 8.9516238 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4193
1.2890 1.2890 0.6088 0.6088 0.2762 0.2762 0.1567 0.1503 0.1503 0.0939
0.0660 0.0660
free energy = 0.251500968405E+01 energy without entropy= 0.256525561010E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 14) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.4541812E+00 (-0.1133641E+00)
number of electron 97.9999967 magnetization
augmentation part 8.8913369 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4124
1.3038 1.3038 0.6592 0.6592 0.2919 0.2919 0.1876 0.1674 0.1674 0.1026
0.0817 0.0817 0.0637
free energy = 0.296919088120E+01 energy without entropy= 0.322816423547E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 15) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.3350089E-01 (-0.1509763E+00)
number of electron 97.9999966 magnetization
augmentation part 9.0288121 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4066
1.3258 1.3258 0.7157 0.7157 0.3054 0.3054 0.1814 0.1814 0.1812 0.1527
0.0895 0.0895 0.0645 0.0582
free energy = 0.300269177241E+01 energy without entropy= 0.317500572701E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 16) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.1554054E+00 (-0.9461745E-01)
number of electron 97.9999965 magnetization
augmentation part 8.9702892 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4129
1.3633 1.3633 0.7989 0.7989 0.3361 0.3361 0.2276 0.2276 0.1698 0.1698
0.1020 0.0944 0.0632 0.0711 0.0711
free energy = 0.315809721099E+01 energy without entropy= 0.333073550236E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 17) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.1080474E-01 (-0.9129361E-01)
number of electron 97.9999970 magnetization
augmentation part 9.0667737 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4275
1.3473 1.3473 0.9689 0.9689 0.4304 0.4304 0.2446 0.2446 0.1663 0.1663
0.1283 0.1104 0.0796 0.0796 0.0650 0.0616
free energy = 0.316890195575E+01 energy without entropy= 0.343363949113E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 18) ---------------------------------------
eigenvalue-minimisations : 234
total energy-change (2. order) : 0.3182010E-01 (-0.1032801E+00)
number of electron 97.9999962 magnetization
augmentation part 8.9218569 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4244
1.5280 1.1153 1.0826 1.0826 0.4663 0.4663 0.2562 0.2562 0.1664 0.1634
0.1634 0.0978 0.0872 0.0872 0.0671 0.0671 0.0618
free energy = 0.320072205922E+01 energy without entropy= 0.343483187128E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 19) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1204843E+00 (-0.3278051E-01)
number of electron 97.9999965 magnetization
augmentation part 8.9962801 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4280
1.5625 1.1858 1.1091 1.1091 0.4949 0.4949 0.2941 0.2941 0.1991 0.1732
0.1732 0.1455 0.1052 0.0824 0.0769 0.0769 0.0658 0.0606
free energy = 0.332120633989E+01 energy without entropy= 0.371322359542E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 20) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.9022614E-01 (-0.3930068E-01)
number of electron 97.9999964 magnetization
augmentation part 8.9027686 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4361
1.4881 1.3962 1.1539 1.1539 0.5372 0.5372 0.4300 0.2538 0.2538 0.1669
0.1669 0.1695 0.1206 0.1001 0.0788 0.0788 0.0725 0.0662 0.0606
free energy = 0.323098020305E+01 energy without entropy= 0.350579744769E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 21) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.1265173E+00 (-0.4862308E-01)
number of electron 97.9999965 magnetization
augmentation part 8.9835159 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4282
1.5662 1.5662 1.0557 1.0557 0.5451 0.5451 0.4938 0.2631 0.2631 0.1768
0.1645 0.1645 0.1252 0.1252 0.0940 0.0787 0.0787 0.0756 0.0661 0.0606
free energy = 0.335749752416E+01 energy without entropy= 0.380178526484E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 22) ---------------------------------------
eigenvalue-minimisations : 234
total energy-change (2. order) : 0.2744315E-03 (-0.2196822E-01)
number of electron 97.9999966 magnetization
augmentation part 8.9486289 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4185
1.6553 1.6553 1.0079 1.0079 0.5573 0.5573 0.4737 0.2716 0.2716 0.1872
0.1653 0.1653 0.1481 0.1481 0.0947 0.0788 0.0788 0.0776 0.0661 0.0610
0.0589
free energy = 0.335777195563E+01 energy without entropy= 0.383985355180E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 23) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1341657E-01 (-0.5091239E-02)
number of electron 97.9999966 magnetization
augmentation part 8.9642933 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4175
1.6495 1.6495 1.0019 1.0019 0.5943 0.5943 0.4937 0.3088 0.3088 0.2019
0.2019 0.1831 0.1650 0.1650 0.1308 0.0955 0.0846 0.0774 0.0774 0.0738
0.0661 0.0606
free energy = 0.337118852509E+01 energy without entropy= 0.386276363831E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 24) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2354110E-01 (-0.8744689E-02)
number of electron 97.9999967 magnetization
augmentation part 8.9664044 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4398
1.8387 1.3101 1.3101 1.1549 0.7599 0.7599 0.4528 0.4528 0.3244 0.2447
0.2447 0.1798 0.1686 0.1686 0.1290 0.1029 0.0803 0.0803 0.0819 0.0770
0.0605 0.0663 0.0663
free energy = 0.334764742930E+01 energy without entropy= 0.381754204713E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 25) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.1902929E-01 (-0.4813429E-02)
number of electron 97.9999968 magnetization
augmentation part 8.9669773 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4582
1.8347 1.8347 1.0514 1.0514 0.9168 0.9168 0.5065 0.5065 0.3180 0.3180
0.2419 0.2419 0.1760 0.1680 0.1680 0.1285 0.1035 0.0813 0.0813 0.0806
0.0605 0.0757 0.0661 0.0695
free energy = 0.336667672069E+01 energy without entropy= 0.382043081864E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 26) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.8124012E-02 (-0.9266239E-02)
number of electron 97.9999967 magnetization
augmentation part 8.9460149 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4533
2.3889 1.3949 1.3949 0.8865 0.8865 0.7742 0.5234 0.5234 0.3400 0.3400
0.2441 0.2441 0.1760 0.1672 0.1672 0.1347 0.1274 0.1041 0.0813 0.0813
0.0807 0.0605 0.0763 0.0661 0.0692
free energy = 0.335855270850E+01 energy without entropy= 0.382790878305E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 27) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.5527198E-02 (-0.2036087E-02)
number of electron 97.9999966 magnetization
augmentation part 8.9506940 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4434
2.4113 1.4120 1.4120 0.8941 0.8941 0.7687 0.5172 0.5172 0.3245 0.3245
0.2508 0.2508 0.1752 0.1663 0.1663 0.1489 0.1489 0.1284 0.1025 0.0812
0.0812 0.0804 0.0605 0.0761 0.0661 0.0693
free energy = 0.336407990643E+01 energy without entropy= 0.385393395829E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 28) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.3751902E-02 (-0.9100040E-03)
number of electron 97.9999967 magnetization
augmentation part 8.9523630 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4681
2.1859 1.8357 1.1814 1.1814 0.9226 0.9226 0.5508 0.5508 0.4658 0.4658
0.2601 0.2601 0.2418 0.2418 0.1677 0.1677 0.1724 0.1307 0.1160 0.1032
0.0813 0.0813 0.0804 0.0605 0.0762 0.0661 0.0692
free energy = 0.336783180819E+01 energy without entropy= 0.386138213587E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 29) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3113924E-02 (-0.3992065E-03)
number of electron 97.9999966 magnetization
augmentation part 8.9578458 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4784
2.6537 1.5147 1.2475 1.0075 0.8447 0.8447 0.7244 0.5895 0.5895 0.5101
0.5101 0.2544 0.2544 0.2486 0.2297 0.1676 0.1676 0.1723 0.1305 0.1153
0.1031 0.0813 0.0813 0.0805 0.0605 0.0761 0.0661 0.0692
free energy = 0.336471788430E+01 energy without entropy= 0.385346121213E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 30) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.1085920E-02 (-0.9822614E-03)
number of electron 97.9999967 magnetization
augmentation part 8.9666140 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4994
2.7204 1.7584 1.7584 0.9782 0.9782 0.8217 0.7098 0.7098 0.4780 0.4780
0.3775 0.3775 0.2531 0.2531 0.2448 0.2159 0.1677 0.1677 0.1719 0.1305
0.1154 0.1031 0.0813 0.0813 0.0804 0.0605 0.0761 0.0661 0.0692
free energy = 0.336363196431E+01 energy without entropy= 0.385511098091E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 31) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.7016453E-03 (-0.3045938E-03)
number of electron 97.9999967 magnetization
augmentation part 8.9717936 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5105
2.6452 1.7696 1.7696 1.0706 1.0706 0.8753 0.7051 0.7051 0.5343 0.5343
0.4842 0.4842 0.3267 0.2543 0.2543 0.2297 0.2297 0.1676 0.1676 0.1722
0.1305 0.1154 0.1031 0.0813 0.0813 0.0605 0.0804 0.0761 0.0661 0.0692
free energy = 0.336293031904E+01 energy without entropy= 0.385053100881E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 32) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1508972E-05 (-0.1823605E-03)
number of electron 97.9999967 magnetization
augmentation part 8.9688406 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5354
2.5658 2.5658 1.5411 1.1560 1.1560 0.9216 0.7771 0.7771 0.5172 0.5172
0.5188 0.5188 0.3999 0.3339 0.2538 0.2538 0.2257 0.2257 0.1676 0.1676
0.1722 0.1305 0.1154 0.1031 0.0813 0.0813 0.0804 0.0761 0.0605 0.0692
0.0661
free energy = 0.336292881006E+01 energy without entropy= 0.385373825958E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 33) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.7445814E-03 (-0.4402356E-04)
number of electron 97.9999967 magnetization
augmentation part 8.9665134 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5534
3.1996 2.0114 1.8110 1.0927 1.0927 1.0298 1.0298 0.6665 0.6665 0.5455
0.5455 0.4948 0.4948 0.3472 0.3472 0.2539 0.2539 0.2265 0.2265 0.1676
0.1676 0.1722 0.1305 0.1154 0.1031 0.0813 0.0813 0.0804 0.0761 0.0605
0.0692 0.0661
free energy = 0.336218422867E+01 energy without entropy= 0.385560355235E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 34) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.7557693E-03 (-0.6864761E-04)
number of electron 97.9999967 magnetization
augmentation part 8.9663710 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5739
3.2287 2.2727 1.7570 1.2206 1.2206 1.0652 1.0652 0.7041 0.7041 0.5956
0.5956 0.5003 0.5003 0.4481 0.3643 0.3643 0.2539 0.2539 0.2265 0.2265
0.1676 0.1676 0.1722 0.1305 0.1154 0.1031 0.0813 0.0813 0.0804 0.0761
0.0605 0.0692 0.0661
free energy = 0.336142845938E+01 energy without entropy= 0.386068516087E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 35) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1199061E-03 (-0.3796626E-04)
number of electron 97.9999967 magnetization
augmentation part 8.9668715 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6043
3.4997 2.5958 1.5607 1.5607 1.0610 1.0610 1.0740 1.0740 0.7182 0.6091
0.6091 0.5000 0.5000 0.5427 0.5427 0.3526 0.3526 0.2539 0.2539 0.2265
0.2265 0.1676 0.1676 0.1722 0.1305 0.1154 0.1031 0.0813 0.0813 0.0605
0.0804 0.0761 0.0692 0.0661
free energy = 0.336130855331E+01 energy without entropy= 0.385792850177E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 36) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.3206243E-03 (-0.1149605E-04)
number of electron 97.9999967 magnetization
augmentation part 8.9670565 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6380
4.1112 2.2518 2.2518 1.3642 1.3642 1.0958 1.0958 0.9204 0.9204 0.6222
0.6222 0.6133 0.6133 0.4992 0.4992 0.4382 0.3572 0.3572 0.2539 0.2539
0.2265 0.2265 0.1676 0.1676 0.1722 0.1305 0.1154 0.1031 0.0813 0.0813
0.0605 0.0804 0.0761 0.0692 0.0661
free energy = 0.336098792902E+01 energy without entropy= 0.385701231826E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 37) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.2334912E-03 (-0.6331259E-05)
number of electron 97.9999967 magnetization
augmentation part 8.9666466 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6689
4.6213 2.4394 2.4394 1.3652 1.3652 1.1001 1.1001 0.9915 0.9915 0.7089
0.7089 0.6192 0.6192 0.4984 0.4984 0.4866 0.4866 0.3551 0.3551 0.2539
0.2539 0.2265 0.2265 0.1676 0.1676 0.1722 0.1305 0.1154 0.1031 0.0813
0.0813 0.0605 0.0804 0.0761 0.0692 0.0661
free energy = 0.336075443780E+01 energy without entropy= 0.385677547300E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 38) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.8405073E-04 (-0.2297076E-05)
number of electron 97.9999967 magnetization
augmentation part 8.9666826 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6939
5.0108 2.9507 1.8141 1.8141 1.3266 1.3266 1.0978 1.0978 0.8649 0.8649
0.6193 0.6193 0.6276 0.6276 0.4983 0.4983 0.4848 0.4848 0.3562 0.3562
0.2539 0.2539 0.2265 0.2265 0.1676 0.1676 0.1722 0.1305 0.1154 0.1031
0.0813 0.0813 0.0605 0.0804 0.0761 0.0692 0.0661
free energy = 0.336067038707E+01 energy without entropy= 0.385596447059E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 39) ---------------------------------------
eigenvalue-minimisations : 90
total energy-change (2. order) :-0.5409029E-04 (-0.1896653E-05)
number of electron 97.9999967 magnetization
augmentation part 8.9668262 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7198
5.3204 3.1917 1.9587 1.9587 1.4118 1.4118 1.0834 1.0834 0.9302 0.9302
0.6814 0.6814 0.6148 0.6148 0.4982 0.4982 0.5003 0.5003 0.4375 0.3564
0.3564 0.2539 0.2539 0.2265 0.2265 0.1676 0.1676 0.1722 0.1305 0.1154
0.1031 0.0813 0.0813 0.0605 0.0804 0.0761 0.0692 0.0661
free energy = 0.336061629678E+01 energy without entropy= 0.385523906768E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 40) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.3838753E-04 (-0.1122602E-05)
number of electron 97.9999967 magnetization
augmentation part 8.9668411 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7442
5.7549 3.3573 2.2258 1.6168 1.5067 1.5067 1.0964 1.0964 1.0064 1.0064
0.7659 0.7659 0.6160 0.6160 0.5694 0.5694 0.4983 0.4983 0.4542 0.4542
0.3560 0.3560 0.2539 0.2539 0.2265 0.2265 0.1676 0.1676 0.1722 0.1305
0.1154 0.1031 0.0813 0.0813 0.0605 0.0804 0.0761 0.0692 0.0661
free energy = 0.336057790925E+01 energy without entropy= 0.385529194430E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 41) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.2477349E-04 (-0.3958582E-06)
number of electron 97.9999967 magnetization
augmentation part 8.9668520 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7724
6.4163 3.3426 2.2678 2.0534 1.4040 1.4040 1.0925 1.0925 1.1357 1.1357
0.8317 0.8317 0.6193 0.6193 0.6017 0.6017 0.4984 0.4984 0.4898 0.4898
0.4258 0.3563 0.3563 0.2539 0.2539 0.2265 0.2265 0.1676 0.1676 0.1722
0.1305 0.1154 0.1031 0.0813 0.0813 0.0804 0.0761 0.0605 0.0692 0.0661
free energy = 0.336055313576E+01 energy without entropy= 0.385514767121E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 42) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.1047557E-04 (-0.3863198E-06)
number of electron 97.9999967 magnetization
augmentation part 8.9668908 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8038
6.9177 3.0966 3.0966 1.7728 1.7728 1.3974 1.3974 1.0844 1.0844 0.9515
0.9515 0.7512 0.7512 0.6156 0.6156 0.5859 0.5859 0.5872 0.4983 0.4983
0.4618 0.4354 0.3562 0.3562 0.2539 0.2539 0.2265 0.2265 0.1676 0.1676
0.1722 0.1305 0.1154 0.1031 0.0813 0.0813 0.0605 0.0804 0.0761 0.0692
0.0661
free energy = 0.336054266019E+01 energy without entropy= 0.385544961802E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 43) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.9417039E-05 (-0.2388963E-06)
number of electron 97.9999967 magnetization
augmentation part 8.9668908 magnetization
free energy = 0.336053324315E+01 energy without entropy= 0.385561859345E+01
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201 0.7089 0.6991
(the norm of the test charge is 1.0000)
1-112.1658 2 -82.0086 3 -41.5786 4 -41.9146 5 -41.5117
6 -41.0078 7 -41.4264 8 -42.2391 9 -41.0945 10 -41.4507
11 -43.0598 12 -41.5298 13 -41.5828 14 -42.6076 15 -41.7813
16 -41.5852 17 -41.2467 18 -41.5392 19 -41.4969 20 -41.5530
21 -41.1782 22 -43.0697 23 -41.4164 24 -41.0724 25 -41.0763
26 -41.6473 27 -41.0850 28 -41.0169 29 -83.5688 30 -74.8964
31 -74.7171 32 -74.8369 33 -62.6812 34 -71.3918 35 -62.6103
36 -61.6139 37 -62.7466 38 -61.8124 39 -62.7620 40 -62.6798
E-fermi : -5.4985 XC(G=0): -2.5046 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.6533 2.00000
2 -26.6136 2.00000
3 -26.5229 2.00000
4 -26.3882 2.00000
5 -26.3647 2.00000
6 -25.8875 2.00000
7 -22.9188 2.00000
8 -17.4714 2.00000
9 -17.0408 2.00000
10 -17.0113 2.00000
11 -16.9760 2.00000
12 -16.6265 2.00000
13 -14.4081 2.00000
14 -14.0241 2.00000
15 -13.9723 2.00000
16 -13.9269 2.00000
17 -13.8473 2.00000
18 -13.7532 2.00000
19 -13.4494 2.00000
20 -11.0717 2.00000
21 -10.9271 2.00000
22 -10.0911 2.00000
23 -9.6074 2.00000
24 -9.5242 2.00000
25 -8.9523 2.00000
26 -8.9419 2.00000
27 -8.6254 2.00000
28 -7.3946 2.00000
29 -7.3409 2.00000
30 -7.2805 2.00000
31 -7.1361 2.00000
32 -6.7156 2.00000
33 -6.6774 2.00000
34 -6.4891 2.00000
35 -6.2557 2.00000
36 -6.1035 2.00016
37 -6.0343 2.00100
38 -5.9524 2.00609
39 -5.9198 2.01116
40 -5.8831 2.02034
41 -5.8028 2.05336
42 -5.6923 2.04327
43 -5.6179 1.83761
44 -5.6010 1.75375
45 -5.5743 1.59364
46 -5.5533 1.44486
47 -5.5319 1.27852
48 -5.5068 1.07079
49 -5.4779 0.82676
50 -5.4728 0.78491
51 -5.4521 0.61862
52 -5.4460 0.57247
53 -5.4373 0.50800
54 -5.4299 0.45555
55 -5.4167 0.36773
56 -5.4066 0.30602
57 -5.3966 0.24941
58 -5.3768 0.15273
59 -5.3593 0.08321
60 -5.3492 0.04997
61 -5.2734 -0.06743
62 -5.1081 -0.01862
63 -5.0174 -0.00350
64 -4.9127 -0.00028
65 -4.8709 -0.00008
66 -4.6855 -0.00000
67 -4.6700 -0.00000
68 -4.5866 -0.00000
69 -4.4452 -0.00000
70 -4.3035 -0.00000
71 -4.1111 -0.00000
72 -3.9926 -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
-25.980 0.072 0.008 -0.044 -0.000 8.078 -0.035 -0.004
0.072 -25.983 -0.025 -0.008 0.045 -0.035 8.080 0.012
0.008 -0.025 -26.041 0.043 0.053 -0.004 0.012 8.108
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-0.000 0.045 0.053 0.076 -25.974 0.000 -0.022 -0.026
8.078 -0.035 -0.004 0.022 0.000 2.181 0.013 0.001
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0.022 0.004 -0.021 8.120 -0.037 -0.007 -0.001 0.007
0.000 -0.022 -0.026 -0.037 8.075 0.000 0.007 0.009
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 104.84729 -340.72298 235.16963 139.99463 -140.92034 -70.10356
Hartree 1493.15517 863.08626 1636.39690 -1.08608 -224.45341 -95.69787
E(xc) -345.72873 -344.81162 -346.61880 0.02092 -0.46168 -0.19749
Local -2637.81640 -1439.94139 -2892.17069 -19.30577 483.77583 223.04188
n-local -16.69148 -13.29988 -3.60696 -2.98318 -3.96531 2.89212
augment 191.11846 190.55452 190.60176 -1.18261 -1.04524 -0.29322
Kinetic 1215.88103 1215.71786 1196.24318 -13.49470 -1.17339 6.62176
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 16.8732097 142.6906413 28.1228861 101.9632106 111.7564514 66.2636212
in kB 8.0100368 67.7379883 13.3504742 48.4038947 53.0529342 31.4566138
external PRESSURE = 29.6994998 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.321E+02 -.216E+03 0.562E+02 -.377E+02 0.222E+03 -.622E+02 0.640E+01 -.688E+01 0.699E+01 -.131E-02 -.457E-02 0.117E-02
0.140E+03 0.573E+02 -.950E+02 -.171E+03 -.623E+02 0.114E+03 0.401E+02 0.645E+01 -.243E+02 -.954E-03 -.360E-03 0.237E-02
0.752E+01 -.234E+01 0.384E+01 -.663E+01 0.365E+01 -.422E+01 0.212E+00 0.262E+00 -.821E-01 0.153E-03 0.735E-04 0.166E-03
0.475E+01 0.609E+01 -.343E+01 -.435E+01 -.657E+01 0.234E+01 0.125E+00 -.136E+00 -.333E+00 0.133E-03 -.691E-05 0.126E-04
0.103E+01 -.638E+01 -.895E+01 -.127E+01 0.640E+01 0.853E+01 -.120E-01 0.414E-02 -.432E-01 0.126E-04 -.656E-04 -.324E-03
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0.817E+01 0.184E+01 0.575E+01 -.734E+01 -.319E+01 -.559E+01 0.226E+00 -.412E+00 0.644E-01 0.156E-04 0.655E-06 -.236E-04
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0.941E+01 0.132E+02 0.496E+01 -.147E+02 -.152E+02 -.665E+01 0.473E+01 0.176E+01 0.150E+01 -.113E-03 0.174E-04 0.222E-03
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0.141E+00 0.228E+01 0.558E+01 -.128E+00 -.160E+01 -.517E+01 0.810E-02 0.613E-01 0.366E-01 0.441E-03 0.430E-03 0.413E-03
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-.395E+02 -.988E+01 -.358E+02 0.395E+02 0.944E+01 0.359E+02 -.919E+00 0.568E-01 -.860E+00 -.247E-03 -.209E-03 -.121E-03
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0.230E+01 0.100E+02 0.164E+01 -.212E+01 -.919E+01 -.190E+01 0.337E-01 0.133E+00 -.304E-01 0.688E-04 -.234E-03 -.360E-03
0.264E+01 -.705E+01 0.564E-01 -.337E+01 0.697E+01 0.381E-02 -.129E+00 -.128E-01 0.997E-02 -.958E-05 0.208E-04 -.862E-04
0.186E+01 -.135E+02 0.441E+01 -.251E+01 0.119E+02 -.381E+01 -.147E+00 -.348E+00 0.152E+00 0.306E-05 0.242E-04 0.147E-03
0.806E+00 -.151E+01 -.169E+01 -.802E+00 0.150E+01 0.169E+01 0.908E-02 -.244E-01 -.700E-02 0.125E-03 0.566E-04 -.211E-04
0.109E+02 -.963E+01 0.493E+01 -.941E+01 0.875E+01 -.456E+01 0.393E+00 -.207E+00 0.952E-01 -.327E-03 0.110E-03 0.967E-04
-.115E+03 -.166E+03 -.144E+03 0.346E+03 0.605E+03 0.382E+03 -.202E+02 -.377E+02 -.200E+02 -.702E-03 -.932E-03 0.108E-02
-.123E+02 0.571E+02 0.899E+01 0.126E+02 -.592E+02 -.991E+01 -.549E+00 0.314E+01 0.155E+01 0.119E-03 -.150E-03 -.188E-02
-.667E+01 -.382E+02 0.328E+02 0.290E+01 0.335E+02 -.281E+02 0.554E+01 0.721E+01 -.857E+01 0.244E-03 -.103E-02 -.243E-02
0.606E+00 -.101E+02 -.150E+02 0.181E+01 0.994E+01 0.155E+02 -.292E+01 0.944E+00 -.134E+01 0.190E-02 -.886E-03 0.780E-03
0.308E+01 0.140E+02 -.205E+02 -.614E+01 -.911E+01 0.221E+02 0.444E+01 -.726E+01 -.240E+01 0.771E-03 0.116E-03 -.213E-03
0.127E+03 0.279E+03 0.110E+03 -.342E+03 -.686E+03 -.331E+03 0.347E+01 0.586E+01 0.409E+01 -.298E-03 -.515E-03 0.639E-03
0.132E+02 0.101E+02 -.823E+01 -.128E+02 -.107E+02 0.881E+01 -.786E+00 0.887E+00 -.841E+00 0.403E-03 0.388E-03 0.911E-03
-.281E+02 0.979E+02 -.114E+02 0.306E+02 -.104E+03 0.110E+02 -.263E+01 0.760E+01 0.766E+00 -.108E-02 -.907E-03 0.868E-03
0.147E+01 0.501E+01 0.253E+02 0.173E+01 -.627E+01 -.243E+02 -.482E+01 0.184E+01 -.164E+01 0.122E-03 0.214E-04 -.137E-03
-.136E+03 -.678E+01 0.827E+02 0.146E+03 0.109E+02 -.900E+02 -.185E+02 -.632E+01 0.122E+02 0.425E-03 -.134E-03 0.165E-02
0.545E+01 -.119E+02 0.514E+01 -.698E+01 0.136E+02 -.622E+01 0.205E+01 -.241E+01 0.150E+01 0.674E-03 -.328E-03 -.701E-03
0.114E+02 -.416E+02 0.118E+02 -.601E+01 0.436E+02 -.114E+02 -.641E+01 -.266E+01 -.140E+00 0.115E-02 -.180E-02 0.114E-02
-----------------------------------------------------------------------------------------------
-.402E+01 0.291E+02 0.319E+02 0.622E-13 0.163E-12 0.121E-12 0.401E+01 -.291E+02 -.319E+02 0.120E-02 -.100E-01 0.473E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.73600 7.41664 7.85737 0.877335 -1.612896 1.004313
12.64029 1.41506 8.15769 8.672341 1.414956 -5.222237
3.10160 4.42666 3.75014 1.104781 1.570246 -0.460862
2.29293 13.46575 4.00976 0.527636 -0.617010 -1.426422
2.27704 6.34241 10.32496 -0.251102 0.022360 -0.471097
2.70041 0.29096 9.89482 -1.394528 2.444032 0.767916
7.28916 4.86246 12.18289 -1.448058 -2.654736 2.456414
2.05895 14.50978 1.91600 1.049767 -1.754405 0.222293
10.59092 3.89670 3.46471 1.831139 -0.450668 0.462168
5.15608 14.54570 0.81544 0.179706 0.923331 -0.249122
5.57934 14.46384 4.73583 7.216393 -3.430260 6.189044
0.01901 14.98640 7.16533 -0.657996 0.895171 0.231095
6.45044 1.58710 4.04950 -0.606029 -0.183336 -0.191842
2.82688 12.97195 2.33962 -1.463550 2.409003 1.194898
6.05341 4.51168 1.97558 0.583720 0.701931 -0.864358
12.15891 5.46009 1.96376 1.350988 2.240516 -1.016277
7.08834 9.30702 14.62807 -0.001402 -0.274054 0.133552
1.11122 4.39999 6.03025 0.022063 0.738005 0.441519
7.04523 6.43524 1.00419 -0.550728 -0.739067 0.403301
7.11363 1.82648 4.25336 0.649461 0.272909 0.186076
9.20599 7.21786 9.23302 -0.895291 -0.382711 -0.830364
5.15784 14.66145 4.37625 -7.277456 3.340738 -6.179512
12.95534 6.87076 1.29281 -1.288958 -2.534462 1.073086
14.01955 2.14602 0.65256 0.216558 0.979796 -0.287723
2.70831 4.98030 14.13320 -0.862545 -0.089011 0.069947
3.92509 6.04467 3.02385 -0.799079 -1.992910 0.750061
5.60211 12.00699 7.82940 0.012969 -0.030640 -0.005981
13.08479 9.94701 6.12728 1.904452 -1.086296 0.467060
6.36524 2.56078 0.53146 210.483658 401.053863 217.435668
7.46127 2.62684 10.44635 -0.224124 0.979848 0.634852
6.60659 3.67065 13.29466 1.769262 2.486715 -3.880953
1.04661 6.73175 7.51134 -0.498161 0.825002 -0.787064
1.70881 2.00780 10.43972 1.391195 -2.415008 -0.793856
6.11511 2.08593 0.27389 -210.996972 -401.766156 -216.458402
4.48370 2.56831 5.43391 -0.344514 0.368943 -0.255207
8.16637 5.12456 8.33259 -0.132949 1.442086 0.316069
12.84911 3.17866 4.15613 -1.616473 0.572360 -0.653612
13.76257 1.60719 7.47121 -8.007206 -2.241423 4.886426
14.62743 4.77188 14.46061 0.523643 -0.769137 0.427236
0.08208 9.06933 6.59621 -1.049946 -0.657622 0.281897
-----------------------------------------------------------------------------------
total drift: -0.007764 0.006935 0.006316
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = 3.3605332432 eV
energy without entropy= 3.8556185934 energy(sigma->0) = 3.52556169
d Force =-0.1763268E+03[-0.370E+03, 0.173E+02] d Energy =-0.6917693E+02-0.107E+03
d Force =-0.4982681E+03[-0.785E+03,-0.212E+03] d Ewald =-0.3963780E+03-0.102E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.244E+05 g(Stress)= 0.000E+00
retain information from N= 1 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 0.0154
eigenvalue spectrum of G is 0.0154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.9537055E+02 (-0.1156267E+03)
number of electron 97.9999952 magnetization
augmentation part 8.5126266 magnetization
free energy = -0.920100043227E+02 energy without entropy= -0.914891974223E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.1525672E+02 (-0.1877881E+02)
number of electron 97.9999955 magnetization
augmentation part 8.5420411 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6997
0.6997
free energy = -0.107266727321E+03 energy without entropy= -0.107400800469E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2174944E+01 (-0.3914654E+02)
number of electron 97.9999957 magnetization
augmentation part 9.4967472 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6019
0.9597 0.2442
free energy = -0.109441671381E+03 energy without entropy= -0.109445479880E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.1905276E+02 (-0.1505080E+02)
number of electron 97.9999932 magnetization
augmentation part 8.6211175 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6179
1.2487 0.3615 0.2434
free energy = -0.903889066611E+02 energy without entropy= -0.902791214203E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
eigenvalue-minimisations : 234
total energy-change (2. order) :-0.2295597E+01 (-0.1032495E+02)
number of electron 97.9999971 magnetization
augmentation part 8.8806442 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6632
1.7105 0.4967 0.2670 0.1786
free energy = -0.926845038615E+02 energy without entropy= -0.927495920178E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1185544E+02 (-0.9003389E+01)
number of electron 97.9999934 magnetization
augmentation part 8.3418359 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6927
2.2088 0.5391 0.3568 0.2045 0.1542
free energy = -0.104539945793E+03 energy without entropy= -0.104531899167E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.1572885E+02 (-0.6280242E+01)
number of electron 97.9999958 magnetization
augmentation part 8.2538623 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6567
2.3494 0.5623 0.3518 0.3518 0.1626 0.1626
free energy = -0.888110946667E+02 energy without entropy= -0.888727810174E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.3550265E+01 (-0.5068375E+01)
number of electron 97.9999960 magnetization
augmentation part 8.6518101 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6111
2.4225 0.5177 0.5177 0.2979 0.2235 0.1493 0.1493
free energy = -0.852608295208E+02 energy without entropy= -0.852877787816E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.2693593E+01 (-0.1767570E+01)
number of electron 97.9999949 magnetization
augmentation part 8.3249266 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6016
2.5118 0.6648 0.6648 0.3097 0.2452 0.1444 0.1444 0.1279
free energy = -0.825672362980E+02 energy without entropy= -0.824657374705E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 10) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.2767310E-01 (-0.1907291E+01)
number of electron 97.9999954 magnetization
augmentation part 8.8587992 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5669
2.5335 0.7080 0.7080 0.3220 0.2055 0.2055 0.1624 0.1624 0.0946
free energy = -0.825949094009E+02 energy without entropy= -0.824625517764E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 11) ---------------------------------------
eigenvalue-minimisations : 243
total energy-change (2. order) : 0.1836882E+01 (-0.2356381E+01)
number of electron 97.9999947 magnetization
augmentation part 8.6271145 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5398
2.5267 0.7278 0.7278 0.3273 0.2829 0.2829 0.1584 0.1584 0.1031 0.1031
free energy = -0.807580270057E+02 energy without entropy= -0.807713079817E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 12) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.1057422E+01 (-0.1292595E+01)
number of electron 97.9999952 magnetization
augmentation part 8.6235895 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5132
2.5276 0.8252 0.5591 0.5591 0.2736 0.2736 0.1525 0.1525 0.1138 0.1138
0.0944
free energy = -0.797006049363E+02 energy without entropy= -0.797685703525E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 13) ---------------------------------------
eigenvalue-minimisations : 234
total energy-change (2. order) : 0.4310727E+00 (-0.4004808E+00)
number of electron 97.9999955 magnetization
augmentation part 8.5124318 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4957
2.5280 0.8746 0.6073 0.6073 0.2901 0.2901 0.1621 0.1621 0.1278 0.1278
0.1019 0.0695
free energy = -0.792695322803E+02 energy without entropy= -0.792126609628E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 14) ---------------------------------------
eigenvalue-minimisations : 234
total energy-change (2. order) : 0.1027388E+01 (-0.4291437E+00)
number of electron 97.9999947 magnetization
augmentation part 8.5749301 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4692
2.5242 0.8706 0.6121 0.6121 0.2935 0.2935 0.1777 0.1777 0.1451 0.1451
0.0885 0.0885 0.0704
free energy = -0.782421447169E+02 energy without entropy= -0.782951071790E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 15) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.3200432E+00 (-0.3117281E-01)
number of electron 97.9999948 magnetization
augmentation part 8.5878273 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4540
2.5271 0.8065 0.6569 0.4623 0.4623 0.2528 0.2528 0.2382 0.1534 0.1534
0.1162 0.1019 0.1019 0.0703
free energy = -0.779221015479E+02 energy without entropy= -0.777674231330E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 16) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.8558812E-01 (-0.7172083E-01)
number of electron 97.9999952 magnetization
augmentation part 8.4838471 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4382
2.5268 0.7442 0.7442 0.4852 0.4852 0.3073 0.2477 0.2477 0.1600 0.1600
0.1296 0.1035 0.1035 0.0643 0.0643
free energy = -0.778365134275E+02 energy without entropy= -0.776867998889E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 17) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.1374677E+00 (-0.2697677E-01)
number of electron 97.9999952 magnetization
augmentation part 8.5635905 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4339
2.5237 0.7664 0.6538 0.5051 0.5051 0.5299 0.2619 0.2619 0.1570 0.1570
0.1434 0.1434 0.0908 0.0908 0.0765 0.0765
free energy = -0.776990457644E+02 energy without entropy= -0.774199256941E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 18) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.3611746E-01 (-0.5681425E-01)
number of electron 97.9999948 magnetization
augmentation part 8.5334259 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4300
2.5248 0.7647 0.6118 0.6118 0.6072 0.5695 0.2919 0.2919 0.1600 0.1600
0.1546 0.1546 0.0951 0.0951 0.0897 0.0713 0.0555
free energy = -0.777351632276E+02 energy without entropy= -0.774215928195E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 19) ---------------------------------------
eigenvalue-minimisations : 243
total energy-change (2. order) : 0.2901089E-01 (-0.7064863E-01)
number of electron 97.9999955 magnetization
augmentation part 8.5332238 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4572
2.5238 0.9481 0.9481 0.7401 0.5956 0.5956 0.3547 0.2491 0.2491 0.1904
0.1563 0.1563 0.1318 0.0985 0.0985 0.0709 0.0709 0.0510
free energy = -0.777061523373E+02 energy without entropy= -0.774331349957E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 20) ---------------------------------------
eigenvalue-minimisations : 234
total energy-change (2. order) :-0.5375846E-01 (-0.7339899E-01)
number of electron 97.9999950 magnetization
augmentation part 8.5896207 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4799
2.5173 1.3462 1.3462 0.6409 0.5310 0.5310 0.5277 0.2713 0.2713 0.1897
0.1564 0.1564 0.1368 0.1076 0.0977 0.0977 0.0708 0.0708 0.0506
free energy = -0.777599108006E+02 energy without entropy= -0.774428572705E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 21) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.1304733E-01 (-0.1796250E+00)
number of electron 97.9999952 magnetization
augmentation part 8.5103514 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4742
2.5104 1.8674 0.8222 0.7088 0.6249 0.6249 0.4657 0.2669 0.2669 0.2319
0.1708 0.1617 0.1617 0.1270 0.0989 0.0989 0.0826 0.0706 0.0706 0.0508
free energy = -0.777729581348E+02 energy without entropy= -0.772744734703E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 22) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.3272573E-01 (-0.5402782E-01)
number of electron 97.9999952 magnetization
augmentation part 8.5709589 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4583
2.5093 1.8567 0.7663 0.7663 0.6407 0.6407 0.4701 0.2727 0.2727 0.2037
0.2037 0.1547 0.1547 0.1137 0.1137 0.1016 0.0948 0.0948 0.0711 0.0711
0.0505
free energy = -0.778056838625E+02 energy without entropy= -0.773647747595E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 23) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.1399069E+00 (-0.6667302E-02)
number of electron 97.9999952 magnetization
augmentation part 8.5536483 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4551
2.5157 1.7457 0.7419 0.7419 0.7603 0.7603 0.4020 0.3273 0.3273 0.2267
0.2267 0.1882 0.1579 0.1579 0.1379 0.1215 0.0983 0.0983 0.0836 0.0708
0.0708 0.0506
free energy = -0.776657770019E+02 energy without entropy= -0.771662015549E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 24) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.7599901E-01 (-0.3009224E-01)
number of electron 97.9999953 magnetization
augmentation part 8.5774938 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4766
2.5299 1.7076 1.0680 1.0680 0.7080 0.7080 0.4977 0.4977 0.3067 0.2467
0.2467 0.2196 0.1559 0.1559 0.1368 0.1368 0.0982 0.0982 0.0986 0.0843
0.0708 0.0708 0.0506
free energy = -0.775897779879E+02 energy without entropy= -0.771044974988E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 25) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.8532424E-01 (-0.1239940E+00)
number of electron 97.9999950 magnetization
augmentation part 8.5636749 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4655
2.5260 1.8939 0.9629 0.9629 0.6835 0.6835 0.6438 0.4123 0.3393 0.2794
0.2371 0.2371 0.1574 0.1574 0.1530 0.1530 0.1276 0.0979 0.0979 0.0917
0.0708 0.0708 0.0830 0.0506
free energy = -0.776751022296E+02 energy without entropy= -0.773221779701E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 26) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.6039930E-01 (-0.1361510E-01)
number of electron 97.9999952 magnetization
augmentation part 8.5893615 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4563
2.5168 1.9316 0.8535 0.8535 0.7632 0.7632 0.5167 0.5167 0.3774 0.3060
0.2556 0.2556 0.2252 0.1582 0.1582 0.1472 0.1287 0.1164 0.0974 0.0974
0.0921 0.0708 0.0708 0.0837 0.0506
free energy = -0.776147029262E+02 energy without entropy= -0.771764448068E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 27) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.8242325E-02 (-0.2830170E-02)
number of electron 97.9999952 magnetization
augmentation part 8.5853945 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4656
2.5191 2.0323 0.8357 0.8357 0.8640 0.8640 0.6255 0.6255 0.3520 0.3520
0.2517 0.2517 0.2385 0.1794 0.1572 0.1572 0.1468 0.1315 0.1229 0.0977
0.0977 0.0708 0.0708 0.0914 0.0833 0.0506
free energy = -0.776064606010E+02 energy without entropy= -0.771507833998E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 28) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.5155705E-02 (-0.1595082E-02)
number of electron 97.9999952 magnetization
augmentation part 8.5759673 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4751
2.5177 1.9221 1.0328 1.0328 0.9085 0.9085 0.6303 0.6303 0.3602 0.3602
0.3584 0.2478 0.2478 0.2263 0.1575 0.1575 0.1729 0.1470 0.1317 0.1160
0.0976 0.0976 0.0913 0.0708 0.0708 0.0834 0.0506
free energy = -0.776116163056E+02 energy without entropy= -0.771354550544E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 29) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.4015411E-02 (-0.1511104E-02)
number of electron 97.9999952 magnetization
augmentation part 8.5771299 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4961
2.5554 2.0765 1.1996 1.1996 0.8472 0.8472 0.7229 0.6350 0.6350 0.3633
0.3633 0.2870 0.2487 0.2487 0.2302 0.1577 0.1577 0.1582 0.1475 0.1311
0.1172 0.0976 0.0976 0.0708 0.0708 0.0913 0.0834 0.0506
free energy = -0.776156317170E+02 energy without entropy= -0.771292745033E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 30) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.4190429E-03 (-0.8155662E-03)
number of electron 97.9999952 magnetization
augmentation part 8.5747512 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4945
2.5803 2.1278 1.2018 1.2018 0.8116 0.8116 0.7135 0.7135 0.5282 0.5282
0.3611 0.3611 0.2473 0.2473 0.2472 0.2243 0.1577 0.1577 0.1603 0.1467
0.1313 0.1171 0.0976 0.0976 0.0708 0.0708 0.0913 0.0834 0.0506
free energy = -0.776160507598E+02 energy without entropy= -0.771395995143E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 31) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1424845E-04 (-0.3884875E-03)
number of electron 97.9999952 magnetization
augmentation part 8.5819515 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5062
2.5695 2.0521 1.2890 1.2890 0.8246 0.8246 0.7735 0.7735 0.7106 0.4896
0.4896 0.3500 0.3500 0.2476 0.2476 0.2509 0.2216 0.1577 0.1577 0.1591
0.1469 0.1313 0.1171 0.0976 0.0976 0.0708 0.0708 0.0913 0.0834 0.0506
free energy = -0.776160365114E+02 energy without entropy= -0.771379961172E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 32) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.5234636E-03 (-0.6788803E-04)
number of electron 97.9999952 magnetization
augmentation part 8.5793780 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5146
2.5691 1.9395 1.4124 1.3413 0.9144 0.9144 0.8276 0.8276 0.6194 0.6194
0.5237 0.3622 0.3622 0.3268 0.2476 0.2476 0.2416 0.2240 0.1577 0.1577
0.1592 0.1469 0.1313 0.1171 0.0976 0.0976 0.0708 0.0708 0.0913 0.0834
0.0506
free energy = -0.776165599750E+02 energy without entropy= -0.771405093894E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 33) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.4878623E-03 (-0.1312247E-03)
number of electron 97.9999952 magnetization
augmentation part 8.5764451 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5417
2.5882 2.1220 2.1220 1.0778 1.0778 0.8021 0.8021 0.7848 0.7848 0.5938
0.5938 0.5177 0.3827 0.3437 0.3437 0.2476 0.2476 0.2446 0.2246 0.1577
0.1577 0.1592 0.1469 0.1313 0.1171 0.0976 0.0976 0.0708 0.0708 0.0913
0.0834 0.0506
free energy = -0.776170478373E+02 energy without entropy= -0.771441602346E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 34) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.3710336E-03 (-0.8443836E-04)
number of electron 97.9999952 magnetization
augmentation part 8.5777847 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5481
2.5759 2.2586 2.2586 1.0909 1.0909 0.7971 0.7971 0.9175 0.6267 0.6267
0.6174 0.6174 0.3849 0.3599 0.3599 0.3135 0.2475 0.2475 0.2442 0.2245
0.1577 0.1577 0.1592 0.1469 0.1313 0.1171 0.0976 0.0976 0.0708 0.0708
0.0913 0.0834 0.0506
free energy = -0.776174188709E+02 energy without entropy= -0.771416340955E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 35) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2505000E-03 (-0.3666063E-04)
number of electron 97.9999952 magnetization
augmentation part 8.5793260 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5592
2.6697 2.5912 2.1426 1.1185 1.1185 0.8050 0.8050 0.8473 0.8473 0.6018
0.6018 0.5170 0.5170 0.4190 0.3426 0.3426 0.3308 0.2476 0.2476 0.2439
0.2241 0.1577 0.1577 0.1592 0.1469 0.1313 0.1171 0.0976 0.0976 0.0708
0.0708 0.0913 0.0834 0.0506
free energy = -0.776176693709E+02 energy without entropy= -0.771424152343E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 36) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1666076E-03 (-0.2316306E-04)
number of electron 97.9999952 magnetization
augmentation part 8.5783550 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5859
3.0983 2.5594 2.1268 1.1958 1.1958 0.9706 0.9706 0.8083 0.8083 0.6807
0.6807 0.5581 0.5223 0.5223 0.4167 0.3476 0.3476 0.3019 0.2476 0.2476
0.2440 0.2242 0.1577 0.1577 0.1592 0.1469 0.1313 0.1171 0.0976 0.0976
0.0708 0.0708 0.0913 0.0834 0.0506
free energy = -0.776178359785E+02 energy without entropy= -0.771413582965E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 37) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.2947338E-03 (-0.6725801E-05)
number of electron 97.9999952 magnetization
augmentation part 8.5789867 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6153
3.6040 2.5648 2.3336 1.2224 1.2224 1.0350 1.0350 0.8098 0.8098 0.7520
0.7520 0.5952 0.5952 0.5115 0.5115 0.3988 0.3468 0.3468 0.3073 0.2476
0.2476 0.2441 0.2242 0.1577 0.1577 0.1592 0.1469 0.1313 0.1171 0.0976
0.0976 0.0708 0.0708 0.0913 0.0834 0.0506
free energy = -0.776181307123E+02 energy without entropy= -0.771406150821E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 38) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.1814741E-03 (-0.5589592E-05)
number of electron 97.9999952 magnetization
augmentation part 8.5779649 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6336
3.9629 2.5488 2.3723 1.3136 1.3136 1.0593 1.0593 0.8091 0.8091 0.8142
0.8142 0.6447 0.6447 0.5151 0.5151 0.4260 0.4260 0.3468 0.3468 0.3063
0.2476 0.2476 0.2441 0.2242 0.1577 0.1577 0.1592 0.1469 0.1313 0.1171
0.0976 0.0976 0.0708 0.0708 0.0913 0.0834 0.0506
free energy = -0.776183121864E+02 energy without entropy= -0.771421349155E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 39) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.1153640E-03 (-0.6680195E-05)
number of electron 97.9999952 magnetization
augmentation part 8.5782552 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6664
4.5059 2.5689 2.4467 1.7420 1.1307 1.1307 1.0185 1.0185 0.8078 0.8078
0.7644 0.7644 0.6356 0.6356 0.5481 0.5481 0.4269 0.4269 0.3468 0.3468
0.3066 0.2476 0.2476 0.2441 0.2242 0.1577 0.1577 0.1592 0.1469 0.1313
0.1171 0.0976 0.0976 0.0708 0.0708 0.0913 0.0834 0.0506
free energy = -0.776184275504E+02 energy without entropy= -0.771425859711E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 40) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.7875610E-04 (-0.6751993E-05)
number of electron 97.9999952 magnetization
augmentation part 8.5782775 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7024
5.0778 2.6039 2.6039 2.2068 1.2099 1.2099 1.0367 1.0367 0.8075 0.8075
0.8153 0.8153 0.6290 0.6290 0.5895 0.5404 0.5404 0.4198 0.4198 0.3469
0.3469 0.3066 0.2476 0.2476 0.2441 0.2242 0.1577 0.1577 0.1592 0.1469
0.1313 0.1171 0.0976 0.0976 0.0708 0.0708 0.0913 0.0834 0.0506
free energy = -0.776185063065E+02 energy without entropy= -0.771415814059E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 41) ---------------------------------------
eigenvalue-minimisations : 81
total energy-change (2. order) :-0.4481762E-04 (-0.2480960E-05)
number of electron 97.9999952 magnetization
augmentation part 8.5782052 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7254
5.4923 2.7037 2.5940 2.3474 1.2703 1.2703 1.0692 1.0692 0.8074 0.8074
0.8763 0.8763 0.6500 0.6500 0.6146 0.6146 0.5362 0.5362 0.4177 0.4177
0.3470 0.3470 0.3066 0.2476 0.2476 0.2441 0.2242 0.1577 0.1577 0.1592
0.1469 0.1313 0.1171 0.0976 0.0976 0.0708 0.0708 0.0913 0.0834 0.0506
free energy = -0.776185511241E+02 energy without entropy= -0.771422940898E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 42) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.2291327E-04 (-0.4611782E-06)
number of electron 97.9999952 magnetization
augmentation part 8.5780378 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7614
6.0865 2.9727 2.5727 2.2947 1.4956 1.4956 1.0377 1.0377 1.0155 1.0155
0.8075 0.8075 0.7336 0.6672 0.6672 0.6086 0.6086 0.5341 0.5341 0.4148
0.4148 0.3470 0.3470 0.3066 0.2476 0.2476 0.2441 0.2242 0.1577 0.1577
0.1592 0.1469 0.1313 0.1171 0.0976 0.0976 0.0708 0.0708 0.0913 0.0834
0.0506
free energy = -0.776185740374E+02 energy without entropy= -0.771422512687E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 43) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.1645304E-04 (-0.5105414E-06)
number of electron 97.9999952 magnetization
augmentation part 8.5781261 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7860
6.5658 3.2084 2.6124 2.4425 1.5895 1.5895 1.0634 1.0634 0.8075 0.8075
0.9219 0.9219 0.8546 0.8546 0.6510 0.6510 0.5936 0.5262 0.5262 0.5328
0.4169 0.4169 0.3470 0.3470 0.3066 0.2476 0.2476 0.2441 0.2242 0.1577
0.1577 0.1592 0.1469 0.1313 0.1171 0.0976 0.0976 0.0708 0.0708 0.0913
0.0834 0.0506
free energy = -0.776185904904E+02 energy without entropy= -0.771424755935E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 44) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.6608258E-05 (-0.1453036E-06)
number of electron 97.9999952 magnetization
augmentation part 8.5781261 magnetization
free energy = -0.776185970987E+02 energy without entropy= -0.771423257770E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201 0.7089 0.6991
(the norm of the test charge is 1.0000)
1-112.2103 2 -82.1310 3 -41.6293 4 -41.8925 5 -41.5570
6 -41.0515 7 -41.1640 8 -42.3363 9 -41.1531 10 -42.0529
11 -42.8066 12 -41.5881 13 -41.4205 14 -42.6361 15 -42.2098
16 -41.6077 17 -41.3539 18 -41.5785 19 -41.4178 20 -41.3938
21 -41.2203 22 -42.8154 23 -41.4383 24 -41.1241 25 -41.1675
26 -41.6705 27 -41.1360 28 -41.0601 29 -73.5369 30 -74.9537
31 -74.9958 32 -74.8778 33 -62.7255 34 -59.9660 35 -62.6783
36 -61.6643 37 -62.7892 38 -61.8419 39 -62.8061 40 -62.7209
E-fermi : -5.5386 XC(G=0): -2.5111 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.6969 2.00000
2 -26.6572 2.00000
3 -26.5672 2.00000
4 -26.4338 2.00000
5 -26.4098 2.00000
6 -26.1421 2.00000
7 -20.5444 2.00000
8 -17.2516 2.00000
9 -17.0518 2.00000
10 -17.0305 2.00000
11 -14.4543 2.00000
12 -14.0676 2.00000
13 -14.0145 2.00000
14 -13.9649 2.00000
15 -13.8851 2.00000
16 -13.7932 2.00000
17 -13.5023 2.00000
18 -10.9682 2.00000
19 -10.9609 2.00000
20 -10.7257 2.00000
21 -9.9346 2.00000
22 -9.7648 2.00000
23 -9.6937 2.00000
24 -9.0372 2.00000
25 -8.6736 2.00000
26 -7.9950 2.00000
27 -7.6323 2.00000
28 -7.3676 2.00000
29 -7.3251 2.00000
30 -7.1220 2.00000
31 -7.0824 2.00000
32 -6.7602 2.00000
33 -6.7182 2.00000
34 -6.4492 2.00000
35 -6.2885 2.00000
36 -6.1526 2.00013
37 -6.0696 2.00113
38 -6.0182 2.00361
39 -5.9576 2.01161
40 -5.9173 2.02221
41 -5.8560 2.04731
42 -5.7201 2.02534
43 -5.6561 1.82884
44 -5.6480 1.78990
45 -5.6204 1.63252
46 -5.5898 1.41807
47 -5.5729 1.28564
48 -5.5435 1.04164
49 -5.5285 0.91502
50 -5.5147 0.79931
51 -5.4941 0.63362
52 -5.4851 0.56467
53 -5.4718 0.46832
54 -5.4643 0.41705
55 -5.4611 0.39594
56 -5.4512 0.33329
57 -5.4363 0.24732
58 -5.4161 0.14891
59 -5.3998 0.08447
60 -5.3813 0.02704
61 -5.3125 -0.06779
62 -5.2931 -0.07091
63 -5.0619 -0.00384
64 -4.9520 -0.00027
65 -4.9059 -0.00007
66 -4.7175 -0.00000
67 -4.7095 -0.00000
68 -4.6247 -0.00000
69 -4.4528 -0.00000
70 -4.3209 -0.00000
71 -4.1357 -0.00000
72 -4.0130 -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
-26.017 0.072 0.008 -0.044 -0.000 8.098 -0.035 -0.004
0.072 -26.020 -0.024 -0.008 0.044 -0.035 8.099 0.012
0.008 -0.024 -26.077 0.043 0.052 -0.004 0.012 8.127
-0.044 -0.008 0.043 -26.099 0.076 0.021 0.004 -0.021
-0.000 0.044 0.052 0.076 -26.010 0.000 -0.022 -0.025
8.098 -0.035 -0.004 0.021 0.000 2.173 0.013 0.001
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0.000 -0.022 -0.025 -0.037 8.095 0.000 0.007 0.008
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total augmentation occupancy for first ion, spin component: 1
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0.038 -0.005 0.038 -0.018 -0.038 -0.067 -0.021 0.021 0.139 0.074 -0.064 0.047 -0.130 0.754 1.199 0.053
0.028 0.027 0.001 0.003 0.001 -0.015 -0.017 -0.023 0.003 -0.040 0.029 0.015 -0.383 0.073 0.053 0.102
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-0.024 0.003 -0.024 0.013 0.024 0.013 0.008 -0.004 -0.029 -0.012 -0.017 -0.011 0.055 -0.183 -0.231 -0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 63.16117 -511.70834 179.24231 47.74086 -219.63560 -115.65911
Hartree 1440.17796 819.44452 1574.59463 10.47015 -199.30979 -82.45182
E(xc) -337.79216 -336.81205 -338.59150 0.00240 -0.48106 -0.24501
Local -2573.96832 -1399.74107 -2806.62174 -42.78191 429.20803 198.69430
n-local 5.28518 13.49431 19.43976 0.34112 -0.63681 5.18142
augment 189.58803 190.12390 188.93492 -0.33977 -0.19069 0.08068
Kinetic 1164.87807 1158.26198 1141.01497 -17.18547 -4.60084 3.71935
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -36.5621882 -54.8288850 -29.8787844 -1.7526385 4.3532368 9.3198061
in kB -17.3567731 -26.0283249 -14.1840329 -0.8320112 2.0665651 4.4242910
external PRESSURE = -19.1897103 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.323E+02 -.217E+03 0.559E+02 -.378E+02 0.222E+03 -.619E+02 0.640E+01 -.687E+01 0.698E+01 -.265E-02 0.155E-02 -.283E-02
0.143E+03 0.577E+02 -.967E+02 -.175E+03 -.629E+02 0.116E+03 0.410E+02 0.660E+01 -.249E+02 -.207E-02 -.176E-04 -.166E-02
0.758E+01 -.225E+01 0.387E+01 -.668E+01 0.355E+01 -.426E+01 0.213E+00 0.266E+00 -.778E-01 0.107E-02 -.106E-02 0.945E-03
0.473E+01 0.605E+01 -.345E+01 -.433E+01 -.654E+01 0.235E+01 0.123E+00 -.136E+00 -.339E+00 0.362E-03 0.389E-03 0.204E-03
0.102E+01 -.636E+01 -.897E+01 -.126E+01 0.638E+01 0.854E+01 -.125E-01 0.397E-02 -.435E-01 0.327E-03 0.114E-03 -.160E-03
-.659E+01 0.197E+02 0.332E+00 0.553E+01 -.178E+02 0.261E+00 -.347E+00 0.587E+00 0.179E+00 0.699E-03 -.471E-03 -.487E-03
-.107E+02 -.250E+02 0.710E+01 0.982E+01 0.232E+02 -.538E+01 -.351E+00 -.593E+00 0.619E+00 0.218E-03 0.188E-03 -.617E-03
0.822E+01 0.178E+01 0.570E+01 -.734E+01 -.312E+01 -.556E+01 0.239E+00 -.416E+00 0.593E-01 0.293E-03 0.232E-03 0.277E-03
0.633E+01 -.189E+01 0.542E+01 -.482E+01 0.150E+01 -.504E+01 0.336E+00 -.687E-01 0.921E-01 -.434E-04 -.198E-03 0.300E-03
0.323E+01 0.199E+02 0.880E+00 -.311E+01 -.189E+02 -.119E+01 -.579E-02 0.110E+00 -.380E-02 -.300E-04 0.256E-03 0.311E-03
-.182E+02 0.203E+02 -.153E+02 0.298E+02 -.258E+02 0.252E+02 -.546E+01 0.257E+01 -.465E+01 -.323E-03 0.109E-02 0.425E-03
-.119E+02 0.210E+02 0.482E+01 0.115E+02 -.204E+02 -.466E+01 -.206E+00 0.230E+00 0.685E-01 0.337E-03 0.505E-05 -.355E-03
0.952E+01 0.134E+02 0.515E+01 -.148E+02 -.153E+02 -.687E+01 0.471E+01 0.176E+01 0.153E+01 -.152E-02 0.739E-03 0.116E-02
-.300E+00 0.132E+02 0.647E+01 -.838E+00 -.114E+02 -.550E+01 -.329E+00 0.529E+00 0.255E+00 0.189E-03 0.138E-03 0.136E-03
0.273E+01 -.169E+02 -.112E+02 -.218E+01 0.170E+02 0.102E+02 0.877E-01 0.603E-01 -.115E+00 -.316E-03 -.303E-03 0.805E-03
0.387E+01 -.302E+01 0.212E+01 -.281E+01 0.479E+01 -.293E+01 0.297E+00 0.484E+00 -.217E+00 -.378E-03 -.806E-04 0.667E-03
-.109E+01 -.703E+01 -.499E+00 0.108E+01 0.675E+01 0.638E+00 -.127E-02 -.256E-01 0.144E-01 -.829E-04 -.651E-05 0.106E-03
0.134E+00 0.231E+01 0.558E+01 -.122E+00 -.163E+01 -.517E+01 0.822E-02 0.616E-01 0.371E-01 0.765E-03 -.577E-03 -.453E-03
-.399E+01 -.152E+02 -.546E+00 0.355E+01 0.147E+02 0.817E+00 -.816E-01 -.881E-01 0.934E-01 -.141E-03 -.127E-03 0.374E-03
-.270E+02 -.822E-01 -.689E+01 0.324E+02 0.204E+01 0.850E+01 -.478E+01 -.170E+01 -.142E+01 -.142E-02 0.326E-03 0.676E-03
-.396E+02 -.987E+01 -.359E+02 0.396E+02 0.943E+01 0.359E+02 -.922E+00 0.574E-01 -.865E+00 -.450E-04 0.101E-03 -.764E-04
0.160E+02 0.532E+01 0.133E+02 -.277E+02 0.501E-01 -.232E+02 0.543E+01 -.253E+01 0.465E+01 -.197E-03 0.129E-02 0.603E-03
-.126E+01 -.147E+02 0.387E+01 0.224E+00 0.127E+02 -.301E+01 -.255E+00 -.522E+00 0.219E+00 -.319E-03 0.449E-03 0.536E-03
0.228E+01 0.101E+02 0.164E+01 -.210E+01 -.921E+01 -.190E+01 0.362E-01 0.134E+00 -.298E-01 -.191E-05 -.681E-03 0.702E-03
0.254E+01 -.692E+01 0.441E-01 -.327E+01 0.684E+01 0.202E-01 -.141E+00 -.316E-02 0.476E-02 0.822E-03 0.122E-04 0.310E-03
0.200E+01 -.135E+02 0.439E+01 -.264E+01 0.119E+02 -.380E+01 -.139E+00 -.350E+00 0.151E+00 0.212E-03 -.595E-03 0.471E-03
0.805E+00 -.153E+01 -.168E+01 -.802E+00 0.152E+01 0.169E+01 0.860E-02 -.252E-01 -.686E-02 0.401E-04 0.253E-03 -.138E-03
0.109E+02 -.965E+01 0.493E+01 -.942E+01 0.877E+01 -.456E+01 0.395E+00 -.208E+00 0.961E-01 -.162E-03 0.741E-04 -.108E-03
-.669E+02 -.753E+02 -.893E+02 0.763E+02 0.895E+02 0.966E+02 -.134E+02 -.202E+02 -.107E+02 -.124E-02 -.163E-02 0.388E-02
-.123E+02 0.571E+02 0.861E+01 0.126E+02 -.593E+02 -.947E+01 -.493E+00 0.327E+01 0.145E+01 -.705E-03 -.143E-02 -.244E-02
-.576E+01 -.337E+02 0.258E+02 0.505E+00 0.271E+02 -.234E+02 0.659E+01 0.827E+01 -.564E+01 0.247E-04 -.906E-03 -.587E-03
0.579E+00 -.999E+01 -.150E+02 0.185E+01 0.988E+01 0.156E+02 -.293E+01 0.935E+00 -.135E+01 0.771E-03 -.839E-03 -.152E-02
0.304E+01 0.139E+02 -.205E+02 -.611E+01 -.900E+01 0.221E+02 0.447E+01 -.729E+01 -.241E+01 0.160E-02 -.587E-03 -.134E-02
0.657E+02 0.159E+03 0.487E+02 -.684E+02 -.165E+03 -.528E+02 0.608E+01 0.119E+02 0.838E+01 -.783E-03 -.123E-02 0.213E-02
0.133E+02 0.104E+02 -.803E+01 -.129E+02 -.109E+02 0.864E+01 -.746E+00 0.877E+00 -.875E+00 0.685E-03 -.430E-03 -.399E-03
-.282E+02 0.982E+02 -.116E+02 0.306E+02 -.104E+03 0.112E+02 -.257E+01 0.753E+01 0.736E+00 -.139E-02 -.155E-02 -.758E-03
0.131E+01 0.510E+01 0.252E+02 0.191E+01 -.637E+01 -.242E+02 -.484E+01 0.185E+01 -.166E+01 -.200E-03 -.247E-03 0.646E-03
-.139E+03 -.732E+01 0.847E+02 0.150E+03 0.114E+02 -.922E+02 -.187E+02 -.623E+01 0.123E+02 -.408E-03 0.460E-03 -.159E-02
0.530E+01 -.118E+02 0.517E+01 -.682E+01 0.135E+02 -.625E+01 0.204E+01 -.241E+01 0.150E+01 0.512E-03 -.616E-04 0.129E-02
0.114E+02 -.416E+02 0.118E+02 -.600E+01 0.436E+02 -.114E+02 -.642E+01 -.265E+01 -.146E+00 0.940E-04 0.762E-03 -.752E-03
-----------------------------------------------------------------------------------------------
-.153E+02 0.417E+01 0.161E+02 -.711E-14 0.924E-13 0.107E-12 0.153E+02 -.416E+01 -.160E+02 -.540E-02 -.460E-02 0.670E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.73600 7.41664 7.85737 0.878342 -1.610578 1.000819
12.64673 1.41611 8.15381 8.396309 1.370574 -5.055534
3.10242 4.42783 3.74980 1.113877 1.564712 -0.464019
2.29332 13.46530 4.00870 0.521296 -0.623300 -1.437321
2.27686 6.34243 10.32461 -0.251135 0.022220 -0.470045
2.69938 0.29278 9.89539 -1.400993 2.455213 0.771372
7.28808 4.86049 12.18471 -1.204058 -2.387081 2.341705
2.05973 14.50848 1.91616 1.125945 -1.752032 0.199295
10.59228 3.89637 3.46505 1.843690 -0.456575 0.466820
5.15621 14.54638 0.81526 0.115495 1.038001 -0.312304
5.58470 14.46129 4.74043 6.150301 -2.933926 5.280504
0.01852 14.98707 7.16550 -0.641025 0.874984 0.228121
6.44999 1.58697 4.04936 -0.578867 -0.163059 -0.188892
2.82579 12.97374 2.34051 -1.466359 2.403667 1.218271
6.05384 4.51220 1.97494 0.631273 0.170826 -1.138237
12.15991 5.46175 1.96301 1.358547 2.253438 -1.026178
7.08834 9.30682 14.62817 -0.005772 -0.306167 0.153138
1.11123 4.40054 6.03058 0.021205 0.740113 0.442331
7.04482 6.43469 1.00449 -0.512926 -0.588882 0.364660
7.11412 1.82668 4.25350 0.612170 0.263263 0.188825
9.20533 7.21758 9.23241 -0.896294 -0.385215 -0.828196
5.15243 14.66394 4.37166 -6.216274 2.841703 -5.271412
12.95438 6.86888 1.29360 -1.294886 -2.545833 1.079816
14.01971 2.14675 0.65234 0.216653 0.983622 -0.288545
2.70767 4.98023 14.13325 -0.868733 -0.084433 0.069297
3.92450 6.04319 3.02440 -0.779750 -1.987259 0.741330
5.60212 12.00696 7.82940 0.012525 -0.030255 -0.005693
13.08621 9.94620 6.12763 1.908803 -1.089238 0.468374
6.52154 2.85860 0.69293 -3.887624 -5.904887 -3.358093
7.46110 2.62757 10.44682 -0.205307 1.054340 0.594379
6.60790 3.67250 13.29178 1.344072 1.719967 -3.254274
1.04624 6.73236 7.51075 -0.499031 0.825582 -0.788812
1.70985 2.00600 10.43913 1.398327 -2.425795 -0.795421
5.95842 1.78758 0.11315 3.430670 5.921255 4.250158
4.48344 2.56858 5.43372 -0.330576 0.364299 -0.265609
8.16628 5.12563 8.33282 -0.130681 1.434390 0.315244
12.84791 3.17909 4.15564 -1.630639 0.576630 -0.659857
13.75662 1.60552 7.47484 -7.747596 -2.175847 4.723327
14.62782 4.77131 14.46093 0.521714 -0.771812 0.429538
0.08130 9.06884 6.59642 -1.052687 -0.656625 0.281118
-----------------------------------------------------------------------------------
total drift: -0.006052 0.005990 0.004585
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -77.6185970987 eV
energy without entropy= -77.1423257770 energy(sigma->0) = -77.45983999
d Force = 0.1850156E+03[-0.553E+01, 0.376E+03] d Energy = 0.8097913E+02 0.104E+03
d Force = 0.3623827E+03[ 0.120E+03, 0.605E+03] d Ewald = 0.2685986E+03 0.938E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.279E+02 g(Stress)= 0.000E+00
retain information from N= 1 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 0.0152
eigenvalue spectrum of G is 0.0152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 1) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.3102575E+03 (-0.2586817E+03)
number of electron 98.0000012 magnetization
augmentation part 9.2741998 magnetization
free energy = 0.232638876589E+03 energy without entropy= 0.233062607356E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 2) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.3672441E+02 (-0.2608599E+02)
number of electron 98.0000036 magnetization
augmentation part 9.6860934 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.8694
2.8694
free energy = 0.195914461932E+03 energy without entropy= 0.195972368456E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 3) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.5770016E+03 (-0.2202918E+03)
number of electron 98.0000028 magnetization
augmentation part 11.1223027 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0165
3.8703 0.1626
free energy = -0.381087143475E+03 energy without entropy= -0.381005396459E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 4) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.3905602E+03 (-0.6450611E+03)
number of electron 98.0000014 magnetization
augmentation part 9.8352971 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0406
1.3352 1.3352 0.4514
free energy = -0.771647360249E+03 energy without entropy= -0.771669456316E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 5) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) : 0.9909415E+03 (-0.4749975E+03)
number of electron 98.0000008 magnetization
augmentation part 8.0848294 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8547
1.0537 1.0537 0.8546 0.4569
free energy = 0.219294094091E+03 energy without entropy= 0.219317439460E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 6) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.6075606E+02 (-0.1015405E+03)
number of electron 97.9999992 magnetization
augmentation part 9.1386554 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7356
1.1753 0.9072 0.9072 0.3441 0.3441
free energy = 0.158538030189E+03 energy without entropy= 0.158541125585E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 7) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.7020592E+01 (-0.1885315E+02)
number of electron 97.9999993 magnetization
augmentation part 9.5051974 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6647
1.3458 0.8243 0.8243 0.4041 0.2948 0.2948
free energy = 0.165558622117E+03 energy without entropy= 0.165561891462E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 8) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.3913419E+01 (-0.3162274E+01)
number of electron 97.9999992 magnetization
augmentation part 9.1601611 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6194
1.4294 0.7363 0.7363 0.4171 0.4354 0.4354 0.1458
free energy = 0.169472041398E+03 energy without entropy= 0.169486259568E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 9) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.8639434E+01 (-0.1807243E+01)
number of electron 98.0000003 magnetization
augmentation part 9.0159469 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5624
1.4687 0.7085 0.7085 0.4751 0.4751 0.4106 0.1265 0.1265
free energy = 0.178111475460E+03 energy without entropy= 0.178122273453E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 10) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.5647674E+01 (-0.3213388E+01)
number of electron 97.9999993 magnetization
augmentation part 9.1819279 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5683
1.5814 0.7350 0.7350 0.5740 0.5740 0.3934 0.2102 0.2102 0.1014
free energy = 0.183759149892E+03 energy without entropy= 0.183770276446E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 11) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.1004729E+02 (-0.2103585E+01)
number of electron 97.9999994 magnetization
augmentation part 9.3555482 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5396
1.5499 0.7713 0.7713 0.5981 0.5981 0.4031 0.2391 0.2391 0.1131 0.1131
free energy = 0.193806444102E+03 energy without entropy= 0.193944967789E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 12) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.7420094E+01 (-0.2293790E+01)
number of electron 98.0000000 magnetization
augmentation part 9.0301477 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5307
1.6252 0.8199 0.8199 0.6105 0.6105 0.3910 0.3063 0.3063 0.1402 0.1090
0.0983
free energy = 0.201226537920E+03 energy without entropy= 0.201309474705E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 13) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.7039900E+01 (-0.1286114E+01)
number of electron 98.0000008 magnetization
augmentation part 9.3483703 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5090
1.5944 0.8304 0.8304 0.6227 0.6227 0.4032 0.3502 0.3502 0.1471 0.1353
0.1353 0.0860
free energy = 0.208266438393E+03 energy without entropy= 0.208334091675E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 14) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1095695E+01 (-0.4573069E+01)
number of electron 97.9999998 magnetization
augmentation part 9.0875678 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5183
1.6937 0.9091 0.9091 0.6782 0.6782 0.3973 0.3973 0.3889 0.2347 0.1700
0.1070 0.1070 0.0671
free energy = 0.207170743125E+03 energy without entropy= 0.207323014837E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 15) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.7260649E+01 (-0.7375400E+00)
number of electron 98.0000000 magnetization
augmentation part 9.1345162 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5203
1.7691 0.9649 0.9649 0.7216 0.7216 0.4383 0.4383 0.4029 0.2206 0.2206
0.1203 0.1203 0.0990 0.0815
free energy = 0.214431391904E+03 energy without entropy= 0.214586778853E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 16) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.5215566E+01 (-0.1280746E+01)
number of electron 98.0000021 magnetization
augmentation part 9.0327297 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5105
1.7513 0.9960 0.9960 0.7376 0.7376 0.4814 0.4814 0.4173 0.2554 0.2554
0.1363 0.1210 0.1210 0.0950 0.0755
free energy = 0.219646957697E+03 energy without entropy= 0.219732487291E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 17) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.2666934E+01 (-0.1631044E+01)
number of electron 98.0000010 magnetization
augmentation part 8.9558079 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4985
1.7800 1.0216 1.0216 0.7887 0.7887 0.4749 0.4749 0.4047 0.2718 0.2718
0.1690 0.1324 0.1324 0.0929 0.0753 0.0753
free energy = 0.222313891481E+03 energy without entropy= 0.222318944081E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 18) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.1967669E+01 (-0.3147504E+00)
number of electron 98.0000015 magnetization
augmentation part 9.2005552 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4914
1.7414 1.0564 1.0564 0.8317 0.8317 0.4932 0.4932 0.3922 0.2853 0.2853
0.2177 0.1682 0.1196 0.1196 0.0909 0.0909 0.0797
free energy = 0.224281560154E+03 energy without entropy= 0.224467422341E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 19) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1258021E-01 (-0.3250120E+00)
number of electron 98.0000007 magnetization
augmentation part 9.0278582 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4992
1.7541 1.1124 1.1124 0.9164 0.9164 0.5422 0.5422 0.3585 0.3393 0.3393
0.2191 0.2191 0.1246 0.1190 0.1190 0.0978 0.0769 0.0769
free energy = 0.224268979947E+03 energy without entropy= 0.224433978998E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 20) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.1372183E+00 (-0.1807456E+00)
number of electron 98.0000011 magnetization
augmentation part 9.1140758 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4789
1.7655 1.0996 1.0996 0.9229 0.9229 0.5135 0.5135 0.4006 0.3444 0.3444
0.2205 0.1591 0.1591 0.1594 0.1221 0.1045 0.0831 0.0824 0.0824
free energy = 0.224131761635E+03 energy without entropy= 0.224111348380E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 21) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.1761915E+01 (-0.1193544E+01)
number of electron 98.0000021 magnetization
augmentation part 9.3253297 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4595
1.6780 1.1044 1.1044 0.9291 0.9291 0.5163 0.5163 0.4594 0.3296 0.2949
0.2949 0.1489 0.1489 0.1633 0.1023 0.1023 0.1043 0.1043 0.0793 0.0793
free energy = 0.225893676345E+03 energy without entropy= 0.226238011953E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 22) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.5524207E+00 (-0.3529280E+00)
number of electron 98.0000024 magnetization
augmentation part 9.2729678 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4406
1.6404 1.1100 1.1100 0.9398 0.9398 0.5203 0.5203 0.4765 0.3143 0.3143
0.3013 0.1684 0.1410 0.1410 0.1047 0.1047 0.1008 0.1008 0.0766 0.0766
0.0502
free energy = 0.226446097010E+03 energy without entropy= 0.226736946000E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 23) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.4906218E+00 (-0.1893418E+00)
number of electron 98.0000019 magnetization
augmentation part 9.2351826 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4229
1.6419 1.1105 1.1105 0.9465 0.9465 0.5211 0.5211 0.4690 0.3259 0.3259
0.2890 0.1699 0.1378 0.1378 0.0937 0.0937 0.1062 0.1062 0.0767 0.0764
0.0764 0.0209
free energy = 0.226936718812E+03 energy without entropy= 0.227262034320E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 24) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.8763737E+00 (-0.3576944E+00)
number of electron 98.0000020 magnetization
augmentation part 9.3715839 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4188
1.6684 1.1110 1.1110 0.9223 0.9223 0.5151 0.5151 0.4600 0.3162 0.3162
0.2340 0.2340 0.2019 0.2019 0.1574 0.1248 0.1248 0.1035 0.1035 0.0950
0.0803 0.0803 0.0335
free energy = 0.226060345106E+03 energy without entropy= 0.226186830591E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 25) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.1107555E+01 (-0.3028390E+00)
number of electron 98.0000019 magnetization
augmentation part 9.2228468 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4246
1.7380 1.1133 1.1133 0.9299 0.9299 0.5875 0.5875 0.3561 0.3561 0.4067
0.3312 0.3312 0.1828 0.1828 0.1818 0.1582 0.1160 0.1160 0.0937 0.0937
0.0907 0.0806 0.0806 0.0332
free energy = 0.227167899686E+03 energy without entropy= 0.227558034887E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 26) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.1088916E+00 (-0.3993592E+00)
number of electron 98.0000022 magnetization
augmentation part 9.2280707 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4374
1.7276 1.1279 1.1279 0.9498 0.9498 0.6940 0.6940 0.4858 0.4858 0.4272
0.3462 0.3462 0.2110 0.2110 0.1623 0.1623 0.1246 0.1246 0.1084 0.0894
0.0894 0.0951 0.0804 0.0804 0.0332
free energy = 0.227059008070E+03 energy without entropy= 0.227383210916E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 27) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2698399E+00 (-0.4697141E-01)
number of electron 98.0000019 magnetization
augmentation part 9.2443458 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4469
1.7431 1.0800 1.0800 1.0897 1.0897 0.8354 0.8354 0.4614 0.4614 0.4295
0.3537 0.3537 0.2464 0.2464 0.1615 0.1615 0.1582 0.1244 0.1244 0.1127
0.0910 0.0910 0.0939 0.0804 0.0804 0.0332
free energy = 0.227328847968E+03 energy without entropy= 0.227729524986E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 28) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.1190807E+00 (-0.3948770E-01)
number of electron 98.0000019 magnetization
augmentation part 9.1997511 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4621
1.8437 1.0592 1.0592 1.0845 1.0845 1.0444 1.0444 0.4676 0.4676 0.4316
0.4316 0.3908 0.2815 0.2815 0.1664 0.1664 0.1769 0.1624 0.1244 0.1244
0.1132 0.0909 0.0909 0.0942 0.0804 0.0804 0.0332
free energy = 0.227447928648E+03 energy without entropy= 0.227802376374E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 29) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.7284886E-01 (-0.5566071E-01)
number of electron 98.0000018 magnetization
augmentation part 9.1624023 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4772
1.9065 1.2834 1.2834 1.0588 1.0588 0.9780 0.9780 0.5409 0.5409 0.4452
0.4452 0.3955 0.3441 0.3441 0.2307 0.2307 0.1637 0.1637 0.1393 0.1242
0.1242 0.1130 0.0909 0.0909 0.0942 0.0804 0.0804 0.0332
free energy = 0.227375079785E+03 energy without entropy= 0.227674865281E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 30) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.3425698E+00 (-0.4796889E-01)
number of electron 98.0000018 magnetization
augmentation part 9.2439276 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4835
1.6045 1.5226 1.5226 1.0572 1.0572 0.9349 0.9349 0.6583 0.6583 0.4465
0.4465 0.4312 0.3628 0.3628 0.2455 0.2455 0.2324 0.1637 0.1637 0.1401
0.1243 0.1243 0.1130 0.0909 0.0909 0.0942 0.0804 0.0804 0.0332
free energy = 0.227717649568E+03 energy without entropy= 0.228117759562E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 31) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.4221630E+00 (-0.1176572E+00)
number of electron 98.0000016 magnetization
augmentation part 9.1939780 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4836
1.5774 1.5663 1.5663 1.0578 1.0578 0.9345 0.9345 0.7202 0.7202 0.4526
0.4526 0.4162 0.3837 0.3837 0.2820 0.2820 0.2114 0.2114 0.1639 0.1639
0.1379 0.1243 0.1243 0.1130 0.0909 0.0909 0.0942 0.0804 0.0804 0.0332
free energy = 0.227295486604E+03 energy without entropy= 0.227553865293E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 32) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.5342990E+00 (-0.7211733E-01)
number of electron 98.0000017 magnetization
augmentation part 9.1554232 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4946
1.8895 1.8895 1.0590 1.0590 1.0990 0.9650 0.9650 0.8196 0.8196 0.4500
0.4500 0.4361 0.4361 0.4016 0.3175 0.3175 0.2305 0.2305 0.1638 0.1638
0.2002 0.1385 0.1243 0.1243 0.1130 0.0909 0.0909 0.0942 0.0804 0.0804
0.0332
free energy = 0.227829785580E+03 energy without entropy= 0.228246805826E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 33) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.2717736E+00 (-0.8377608E-01)
number of electron 98.0000017 magnetization
augmentation part 9.2011732 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5050
2.1190 2.1190 1.0586 1.0586 0.9728 0.9728 0.9324 0.9324 0.7719 0.4719
0.4719 0.4887 0.4887 0.4215 0.3390 0.3390 0.2499 0.2499 0.1638 0.1638
0.2019 0.2019 0.1384 0.1243 0.1243 0.1130 0.0909 0.0909 0.0942 0.0804
0.0804 0.0332
free energy = 0.227558011961E+03 energy without entropy= 0.227951383430E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 34) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.2389042E+00 (-0.6337628E-01)
number of electron 98.0000017 magnetization
augmentation part 9.1600109 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5222
2.2496 2.2496 1.0595 1.0595 1.1243 1.1243 0.9502 0.9502 0.7324 0.5515
0.5515 0.4735 0.4735 0.4828 0.3620 0.3620 0.2832 0.2832 0.2269 0.2269
0.1638 0.1638 0.1602 0.1382 0.1243 0.1243 0.1130 0.0909 0.0909 0.0942
0.0804 0.0804 0.0332
free energy = 0.227796916197E+03 energy without entropy= 0.228226376500E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 35) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.1637164E+00 (-0.6860210E-01)
number of electron 98.0000017 magnetization
augmentation part 9.1463735 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5233
2.3452 2.3452 1.1965 1.1965 1.0593 1.0593 0.9202 0.9202 0.8000 0.5282
0.5282 0.4657 0.4657 0.4244 0.3988 0.3988 0.3112 0.3112 0.2235 0.2235
0.2106 0.1638 0.1638 0.1624 0.1383 0.1243 0.1243 0.0909 0.0909 0.1130
0.0942 0.0804 0.0804 0.0332
free energy = 0.227633199820E+03 energy without entropy= 0.228063588366E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 36) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.9561578E-01 (-0.7373089E-02)
number of electron 98.0000016 magnetization
augmentation part 9.1542969 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5471
2.4646 2.4646 1.3354 1.3354 1.0587 1.0587 0.9237 0.9237 0.9198 0.6377
0.6377 0.5212 0.5212 0.4637 0.4637 0.3714 0.3371 0.3371 0.2295 0.2295
0.2259 0.2259 0.1638 0.1638 0.1641 0.1383 0.1243 0.1243 0.0909 0.0909
0.1130 0.0942 0.0804 0.0804 0.0332
free energy = 0.227728815598E+03 energy without entropy= 0.228177597922E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 37) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.8736503E-01 (-0.2849771E-01)
number of electron 98.0000020 magnetization
augmentation part 9.1592699 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5460
2.4962 2.4962 1.4216 1.4216 1.0585 1.0585 0.9424 0.9424 0.7859 0.7859
0.5567 0.5567 0.5715 0.4668 0.4668 0.3645 0.3397 0.3397 0.2527 0.2527
0.2293 0.2293 0.1638 0.1638 0.1607 0.1607 0.1383 0.1243 0.1243 0.0909
0.0909 0.1130 0.0942 0.0804 0.0804 0.0332
free energy = 0.227816180627E+03 energy without entropy= 0.228253802476E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 38) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.3467094E-01 (-0.6305334E-01)
number of electron 98.0000019 magnetization
augmentation part 9.1638099 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5335
2.4404 2.4404 1.3754 1.3754 1.0585 1.0585 0.9370 0.9370 0.7377 0.7377
0.6485 0.5577 0.5577 0.4667 0.4667 0.2413 0.3798 0.3401 0.3401 0.2727
0.2727 0.2287 0.2287 0.1638 0.1638 0.1711 0.1711 0.1383 0.1243 0.1243
0.0909 0.0909 0.1130 0.0942 0.0804 0.0804 0.0332
free energy = 0.227850851563E+03 energy without entropy= 0.228227876285E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 39) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.2789933E-01 (-0.2584910E-02)
number of electron 98.0000018 magnetization
augmentation part 9.1626455 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5389
2.2554 2.2554 1.5516 1.5516 1.0580 1.0580 0.9345 0.9345 0.9739 0.6761
0.6761 0.4650 0.4650 0.4316 0.4316 0.4519 0.4519 0.4360 0.3499 0.3499
0.3596 0.2551 0.2242 0.2242 0.1638 0.1638 0.1934 0.1676 0.1383 0.1243
0.1243 0.0909 0.0909 0.1130 0.0942 0.0804 0.0804 0.0332
free energy = 0.227822952228E+03 energy without entropy= 0.228182506488E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 40) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.1256502E-01 (-0.1248691E-02)
number of electron 98.0000018 magnetization
augmentation part 9.1670045 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5588
2.3752 2.3752 1.5827 1.5827 1.0587 1.0587 0.9592 0.9592 0.9343 0.9343
0.8983 0.6419 0.5303 0.5303 0.4667 0.4667 0.3785 0.3785 0.3555 0.3555
0.3501 0.2538 0.2538 0.1638 0.1638 0.2301 0.2097 0.2097 0.1664 0.1383
0.1243 0.1243 0.0909 0.0909 0.1130 0.0942 0.0804 0.0804 0.0332
free energy = 0.227835517245E+03 energy without entropy= 0.228214030851E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 41) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.3513364E-01 (-0.6075418E-02)
number of electron 98.0000018 magnetization
augmentation part 9.1605286 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5743
2.1784 2.1784 2.0148 2.0148 1.0588 1.0588 1.0877 1.0877 0.9495 0.9495
0.7531 0.7531 0.5500 0.5500 0.4660 0.4660 0.4571 0.3440 0.3440 0.3394
0.3394 0.3279 0.3279 0.2713 0.1638 0.1638 0.2161 0.2161 0.2098 0.1667
0.1383 0.1243 0.1243 0.0909 0.0909 0.1130 0.0942 0.0804 0.0804 0.0332
free energy = 0.227800383602E+03 energy without entropy= 0.228155365716E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 42) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.7540235E-02 (-0.5380516E-02)
number of electron 98.0000019 magnetization
augmentation part 9.1588957 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5896
2.2776 2.2776 2.2580 2.2580 1.0588 1.0588 1.1191 1.1191 0.9503 0.9503
0.7158 0.7158 0.5219 0.5219 0.4646 0.4646 0.5245 0.5245 0.3602 0.3602
0.3476 0.3476 0.3276 0.2710 0.2710 0.1638 0.1638 0.2139 0.2139 0.2152
0.1666 0.1383 0.1243 0.1243 0.0909 0.0909 0.1130 0.0942 0.0804 0.0804
0.0332
free energy = 0.227807923837E+03 energy without entropy= 0.228151091001E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 43) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.2700222E-01 (-0.1273848E-01)
number of electron 98.0000019 magnetization
augmentation part 9.1685634 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5915
2.3460 2.3460 2.2741 2.2741 1.0588 1.0588 1.1145 1.1145 0.9490 0.9490
0.7639 0.7639 0.5441 0.5222 0.5222 0.4645 0.4645 0.3973 0.3973 0.3945
0.3945 0.3516 0.3516 0.3231 0.3231 0.2744 0.1638 0.1638 0.2150 0.2150
0.2122 0.1667 0.1383 0.1243 0.1243 0.0909 0.0909 0.1130 0.0804 0.0804
0.0942 0.0332
free energy = 0.227834926056E+03 energy without entropy= 0.228242159541E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 44) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.7790503E-02 (-0.1095481E-02)
number of electron 98.0000018 magnetization
augmentation part 9.1728659 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6038
2.4750 2.4750 2.2045 2.2045 1.0588 1.0588 1.0692 1.0692 0.9486 0.9486
0.9037 0.9037 0.6030 0.6030 0.6364 0.4645 0.4645 0.4902 0.4902 0.4635
0.3668 0.3668 0.3479 0.3479 0.3206 0.2858 0.2858 0.1638 0.1638 0.2147
0.2147 0.2130 0.1666 0.1383 0.1243 0.1243 0.0909 0.0909 0.1130 0.0942
0.0804 0.0804 0.0332
free energy = 0.227842716560E+03 energy without entropy= 0.228262302974E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 45) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.1540036E-01 (-0.7478292E-02)
number of electron 98.0000017 magnetization
augmentation part 9.1649683 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6237
2.8084 2.8084 2.0887 2.0887 1.0588 1.0588 1.1581 1.1581 1.0748 1.0748
0.9501 0.9501 0.6165 0.6165 0.5925 0.5925 0.4646 0.4646 0.4810 0.4810
0.4247 0.3684 0.3684 0.3501 0.3501 0.3033 0.3033 0.2810 0.1638 0.1638
0.2147 0.2147 0.2129 0.1666 0.1383 0.1243 0.1243 0.0909 0.0909 0.1130
0.0804 0.0804 0.0942 0.0332
free energy = 0.227827316202E+03 energy without entropy= 0.228230694969E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 46) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.8250604E-02 (-0.4333586E-02)
number of electron 98.0000018 magnetization
augmentation part 9.1691105 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6052
3.1437 1.6376 1.6376 1.7879 1.7879 1.6052 1.0909 1.0909 0.9751 0.9751
0.6519 0.6519 0.5452 0.5452 0.5392 0.5392 0.5110 0.5110 0.4159 0.4159
0.4133 0.3282 0.2975 0.2052 0.2052 0.2235 0.2235 0.0336 0.0454 0.0454
0.0817 0.0817 0.1340 0.1340 0.1611 0.0829 0.1038 0.1038 0.1288 0.1151
free energy = 0.227835566806E+03 energy without entropy= 0.228267117441E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 47) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.4580464E-02 (-0.8933882E-03)
number of electron 98.0000018 magnetization
augmentation part 9.1666395 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6215
3.2106 1.9859 1.9859 1.6995 1.6995 1.5257 1.0848 1.0848 1.0540 1.0540
0.6949 0.6949 0.5274 0.5274 0.5151 0.5151 0.5295 0.5295 0.5401 0.4307
0.4307 0.4121 0.3214 0.2945 0.2393 0.2393 0.2016 0.2016 0.0317 0.0321
0.0849 0.0849 0.0574 0.1207 0.1207 0.1434 0.1434 0.1347 0.0844 0.1137
0.0986
free energy = 0.227830986342E+03 energy without entropy= 0.228274047061E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 48) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.2348710E-02 (-0.6634087E-03)
number of electron 98.0000018 magnetization
augmentation part 9.1689927 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6427
3.6791 2.0978 2.0978 1.6654 1.6654 1.3929 1.1393 1.1393 1.1522 1.1522
0.7605 0.7605 0.5226 0.5226 0.5702 0.5702 0.5318 0.5318 0.5057 0.5057
0.4376 0.4376 0.4078 0.3147 0.3016 0.2403 0.2403 0.2018 0.2018 0.0334
0.0334 0.0871 0.0871 0.0541 0.1197 0.1197 0.1532 0.0853 0.1314 0.1314
0.1145 0.0982
free energy = 0.227833335052E+03 energy without entropy= 0.228272146256E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 49) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1958162E-02 (-0.6815563E-04)
number of electron 98.0000018 magnetization
augmentation part 9.1671821 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6593
4.2760 2.1254 2.1254 1.6015 1.6015 1.3913 1.1926 1.1926 1.1664 1.1664
0.8167 0.8167 0.5325 0.5325 0.5850 0.5850 0.5451 0.5451 0.5112 0.5112
0.5092 0.4327 0.4327 0.4113 0.3087 0.3087 0.2381 0.2381 0.2015 0.2015
0.0341 0.0341 0.0869 0.0869 0.0530 0.1201 0.1201 0.1551 0.0851 0.1299
0.1299 0.1145 0.0986
free energy = 0.227831376889E+03 energy without entropy= 0.228272783251E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 50) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.5656019E-03 (-0.8463186E-04)
number of electron 98.0000018 magnetization
augmentation part 9.1678961 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6904
4.7684 2.3397 2.0022 1.5802 1.5802 1.5095 1.3258 1.3258 1.1278 1.1278
0.9559 0.9559 0.7127 0.7127 0.5355 0.5355 0.6398 0.5442 0.5442 0.5041
0.5041 0.5274 0.4362 0.4362 0.4106 0.3206 0.2928 0.2382 0.2382 0.1993
0.1993 0.0335 0.0335 0.0866 0.0866 0.0535 0.1204 0.1204 0.1547 0.1305
0.1305 0.0847 0.1136 0.0991
free energy = 0.227830811288E+03 energy without entropy= 0.228277834909E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 51) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.3103197E-03 (-0.1248493E-04)
number of electron 98.0000018 magnetization
augmentation part 9.1680947 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6496
2.9422 2.3390 2.0653 1.5559 1.5559 1.3024 1.3024 1.1853 1.1853 0.9403
0.9403 0.4870 0.4870 0.6374 0.6374 0.6485 0.6485 0.5412 0.5412 0.4563
0.4563 0.4821 0.3838 0.3838 0.3407 0.2064 0.2064 0.1685 0.0714 0.0714
0.0326 0.0326 0.0394 0.0676 0.0676 0.1479 0.0828 0.1183 0.1183 0.1054
free energy = 0.227830500968E+03 energy without entropy= 0.228278197647E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 52) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.7100229E-05 (-0.1902134E-04)
number of electron 98.0000018 magnetization
augmentation part 9.1685053 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6663
3.0586 2.3639 2.1502 1.5349 1.5349 1.2814 1.2814 1.1838 1.1838 1.2202
1.2202 0.6778 0.6778 0.4717 0.4717 0.6397 0.6397 0.6047 0.6047 0.4266
0.4266 0.4814 0.4331 0.4331 0.4146 0.3485 0.2076 0.2076 0.1678 0.1591
0.0737 0.0737 0.1158 0.1158 0.0335 0.0335 0.0441 0.0680 0.0680 0.0796
0.1052
free energy = 0.227830508068E+03 energy without entropy= 0.228275546331E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 53) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.1003312E-03 (-0.1954344E-04)
number of electron 98.0000018 magnetization
augmentation part 9.1671750 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6915
3.4926 2.4856 2.2416 1.5288 1.5288 1.2745 1.2745 1.3576 1.3576 1.2988
0.9213 0.9213 0.7677 0.7677 0.4689 0.4689 0.6709 0.5940 0.5940 0.5430
0.4352 0.4352 0.4724 0.4276 0.4276 0.4152 0.3121 0.2284 0.2055 0.1613
0.1613 0.0707 0.0707 0.1155 0.1155 0.0335 0.0335 0.0443 0.0678 0.0678
0.0793 0.1053
free energy = 0.227830407737E+03 energy without entropy= 0.228275404902E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 54) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.1369055E-03 (-0.5384843E-05)
number of electron 98.0000018 magnetization
augmentation part 9.1676483 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7042
3.7619 2.4890 2.2546 1.6922 1.5222 1.5222 1.2611 1.2611 1.3151 1.0909
1.0909 0.9788 0.8093 0.8093 0.7090 0.7090 0.4304 0.4304 0.5428 0.5428
0.4350 0.4350 0.4742 0.4742 0.4750 0.4750 0.4011 0.3201 0.2120 0.2120
0.1776 0.1529 0.0767 0.0767 0.0333 0.0333 0.0417 0.0656 0.0656 0.1165
0.1165 0.0804 0.1053
free energy = 0.227830270831E+03 energy without entropy= 0.228274626475E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 55) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.6661110E-04 (-0.1369032E-05)
number of electron 98.0000018 magnetization
augmentation part 9.1675466 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7343
4.4157 2.4738 2.1687 2.1687 1.5630 1.5630 1.2778 1.2778 1.1871 1.1871
1.1172 1.1172 0.7448 0.7448 0.7550 0.7550 0.4585 0.4585 0.7070 0.5676
0.5676 0.4368 0.4368 0.5160 0.4713 0.4407 0.4407 0.4184 0.3193 0.2180
0.2114 0.1608 0.1608 0.0726 0.0726 0.0333 0.0333 0.0445 0.0659 0.0659
0.1152 0.1152 0.0791 0.1055
free energy = 0.227830204220E+03 energy without entropy= 0.228274776646E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 56) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) :-0.3178231E-04 (-0.2761248E-05)
number of electron 98.0000018 magnetization
augmentation part 9.1675240 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6941
3.0100 2.5363 2.0253 2.0253 1.7799 1.2097 1.2097 1.0956 1.0956 1.0745
0.8658 0.8658 0.7258 0.7258 0.6369 0.6369 0.7197 0.7197 0.5850 0.4779
0.4779 0.4333 0.4275 0.4275 0.2638 0.2638 0.2698 0.2138 0.1771 0.1351
0.1197 0.0280 0.0280 0.0853 0.0853 0.0380 0.0467 0.0635 0.0635 0.0941
free energy = 0.227830172438E+03 energy without entropy= 0.228274073104E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 57) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.1594389E-04 (-0.4790811E-05)
number of electron 98.0000018 magnetization
augmentation part 9.1677225 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7100
3.3054 2.5552 2.1323 2.1323 1.8186 1.2091 1.2091 1.2573 1.0428 1.0428
1.0652 0.8271 0.8271 0.7420 0.7420 0.6293 0.6293 0.6013 0.6013 0.5847
0.5847 0.4373 0.4373 0.4266 0.2632 0.2632 0.3093 0.2704 0.1726 0.1726
0.1322 0.1322 0.0286 0.0286 0.0971 0.0971 0.0383 0.0457 0.0872 0.0664
0.0664
free energy = 0.227830156494E+03 energy without entropy= 0.228274570524E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 58) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.1129421E-04 (-0.7772379E-06)
number of electron 98.0000018 magnetization
augmentation part 9.1675904 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7401
3.7476 2.5437 2.1621 2.1621 1.6440 1.6440 1.3567 1.3567 1.1284 1.1284
1.0107 0.7670 0.7670 0.8130 0.8130 0.7609 0.7609 0.6262 0.6262 0.5522
0.5522 0.5490 0.4803 0.4803 0.2583 0.2583 0.4006 0.3497 0.2435 0.1853
0.1681 0.1515 0.0286 0.0286 0.1028 0.1028 0.0822 0.0822 0.0383 0.0481
0.0617 0.0617
free energy = 0.227830145200E+03 energy without entropy= 0.228274367449E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 59) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.8503906E-05 (-0.9023607E-06)
number of electron 98.0000018 magnetization
augmentation part 9.1675904 magnetization
free energy = 0.227830136696E+03 energy without entropy= 0.228274104408E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201 0.7089 0.6991
(the norm of the test charge is 1.0000)
1-111.7642 2-108.2294 3 -41.2190 4 -41.5132 5 -41.1697
6 -40.7830 7 -40.9485 8 -41.8736 9 -40.7150 10 -41.8072
11 -41.1569 12 -41.0950 13 -40.8421 14 -42.1220 15 -41.8392
16 -40.9439 17 -40.9450 18 -41.0762 19 -40.9957 20 -40.7920
21 -41.0732 22 -41.1038 23 -40.8425 24 -40.6893 25 -40.7895
26 -41.2665 27 -40.6864 28 -40.7131 29 -73.0474 30 -74.5714
31 -74.4132 32 -74.5356 33 -62.0749 34 -59.4894 35 -62.3095
36 -61.1513 37 -62.1678 38 -94.0697 39 -62.4081 40 -62.2944
E-fermi : -5.2185 XC(G=0): -2.5083 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -36.2423 2.00000
2 -36.2215 2.00000
3 -35.7405 2.00000
4 -26.2535 2.00000
5 -26.2177 2.00000
6 -26.1194 2.00000
7 -26.0116 2.00000
8 -25.9823 2.00000
9 -22.2413 2.00000
10 -20.1407 2.00000
11 -17.3052 2.00000
12 -16.7430 2.00000
13 -16.7169 2.00000
14 -14.2360 2.00000
15 -13.8297 2.00000
16 -13.7453 2.00000
17 -13.5802 2.00000
18 -13.5336 2.00000
19 -13.4673 2.00000
20 -10.5564 2.00000
21 -10.3241 2.00000
22 -9.6999 2.00000
23 -8.9697 2.00000
24 -7.9041 2.00000
25 -7.7003 2.00000
26 -7.5408 2.00000
27 -7.4202 2.00000
28 -7.1702 2.00000
29 -7.1349 2.00000
30 -7.0541 2.00000
31 -6.9217 2.00000
32 -6.7386 2.00000
33 -6.6331 2.00000
34 -6.3390 2.00000
35 -6.1719 2.00000
36 -5.8830 2.00003
37 -5.7898 2.00041
38 -5.7345 2.00161
39 -5.6618 2.00747
40 -5.6411 2.01092
41 -5.6344 2.01226
42 -5.4105 2.04090
43 -5.3642 1.93903
44 -5.3343 1.82090
45 -5.3078 1.67846
46 -5.2894 1.55995
47 -5.2398 1.17955
48 -5.2294 1.09200
49 -5.2026 0.86572
50 -5.1923 0.78031
51 -5.1712 0.61197
52 -5.1614 0.53820
53 -5.1580 0.51294
54 -5.1449 0.42122
55 -5.1323 0.34055
56 -5.1254 0.29881
57 -5.1215 0.27671
58 -5.0984 0.15947
59 -5.0689 0.04896
60 -4.9799 -0.07059
61 -4.9548 -0.06853
62 -4.9254 -0.05832
63 -4.6701 -0.00073
64 -4.6140 -0.00016
65 -4.5374 -0.00002
66 -4.3021 -0.00000
67 -4.2704 -0.00000
68 -4.2308 -0.00000
69 -3.9574 -0.00000
70 -3.6289 -0.00000
71 -3.2776 -0.00000
72 -3.0836 -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
-25.656 0.064 0.008 -0.049 -0.001 7.904 -0.031 -0.004
0.064 -25.656 -0.027 -0.008 0.050 -0.031 7.904 0.013
0.008 -0.027 -25.714 0.039 0.053 -0.004 0.013 7.932
-0.049 -0.008 0.039 -25.739 0.069 0.024 0.004 -0.019
-0.001 0.050 0.053 0.069 -25.650 0.000 -0.024 -0.026
7.904 -0.031 -0.004 0.024 0.000 2.259 0.012 0.001
-0.031 7.904 0.013 0.004 -0.024 0.012 2.258 -0.005
-0.004 0.013 7.932 -0.019 -0.026 0.001 -0.005 2.249
0.024 0.004 -0.019 7.944 -0.033 -0.008 -0.001 0.007
0.000 -0.024 -0.026 -0.033 7.901 0.000 0.008 0.009
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0.005 0.006 0.001 -0.000 0.002 0.003 0.003 0.002
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-0.003 -0.000 -0.004 0.010 0.008 -0.007 -0.000 -0.003
total augmentation occupancy for first ion, spin component: 1
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0.000 -0.001 -0.000 -0.001 2.000 0.001 0.000 0.002 0.001 0.004 -0.002 -0.006 0.009 0.011 -0.034 -0.004
0.001 -0.000 0.001 0.000 0.001 0.008 0.002 0.004 -0.007 0.002 0.003 -0.005 0.067 -0.027 -0.081 -0.018
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-0.021 0.003 -0.023 0.012 0.022 0.016 0.010 -0.004 -0.034 -0.015 -0.029 -0.013 0.065 -0.204 -0.267 -0.024
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 514.07039 -491.68955 347.93149 50.99424 -225.86628 -411.33058
Hartree 1486.38997 916.21614 1660.06528 -3.31421 -195.95331 -54.37637
E(xc) -347.79567 -346.74622 -348.64730 -0.07984 -0.46323 -0.21130
Local -2576.55521 -1531.91353 -2885.74339 0.21588 418.68102 130.44322
n-local -39.68858 -2.69842 -10.07779 -0.52316 0.43412 23.16312
augment 199.44508 194.89446 195.94379 -0.12376 -0.49132 -2.87293
Kinetic 1250.00972 1191.05445 1205.38085 -16.08652 -8.95465 -20.63197
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 497.9835664 -58.7747905 176.9607960 31.0826336 -12.6136535 -335.8167980
in kB 236.4023647 -27.9015221 84.0066891 14.7555232 -5.9879436 -159.4186847
external PRESSURE = 97.5025106 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.362E+02 -.225E+03 0.615E+02 -.418E+02 0.231E+03 -.677E+02 0.619E+01 -.675E+01 0.704E+01 -.470E-02 -.462E-03 -.100E-02
0.257E+03 0.431E+02 -.166E+03 -.193E+04 -.137E+03 0.121E+04 0.569E+02 0.616E+01 -.358E+02 -.100E-02 -.237E-02 0.607E-02
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0.114E+01 -.618E+01 -.891E+01 -.137E+01 0.621E+01 0.851E+01 -.219E-01 0.341E-02 -.380E-01 0.328E-03 -.229E-03 0.304E-03
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0.126E+02 -.109E+02 0.540E+01 -.110E+02 0.986E+01 -.500E+01 0.483E+00 -.257E+00 0.130E+00 -.331E-03 0.231E-03 0.147E-03
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0.550E+00 0.542E+01 0.248E+02 0.356E+01 -.673E+01 -.239E+02 -.611E+01 0.192E+01 -.144E+01 0.751E-04 0.264E-03 -.134E-02
-.254E+03 0.226E+01 0.158E+03 0.190E+04 0.869E+02 -.119E+04 -.280E+02 -.205E+01 0.177E+02 0.983E-03 -.118E-02 0.321E-02
0.504E+01 -.112E+02 0.596E+01 -.676E+01 0.133E+02 -.705E+01 0.233E+01 -.296E+01 0.150E+01 0.208E-02 0.197E-03 -.130E-02
0.121E+02 -.430E+02 0.121E+02 -.582E+01 0.449E+02 -.112E+02 -.738E+01 -.257E+01 -.576E+00 0.964E-03 0.348E-03 0.157E-03
-----------------------------------------------------------------------------------------------
-.219E+02 0.111E+01 0.257E+02 0.682E-12 -.426E-13 -.583E-12 0.219E+02 -.113E+01 -.257E+02 -.588E-02 0.538E-02 0.103E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.73600 7.41664 7.85737 0.616024 -1.489916 0.777228
13.05190 1.48225 7.90985 -1618.841633 -87.962938 1012.952906
3.15614 4.50330 3.72742 1.352743 2.246803 -0.880312
2.31847 13.43524 3.93938 0.573510 -0.586627 -1.587997
2.26474 6.34350 10.30194 -0.249600 0.029655 -0.439458
2.63181 0.41119 9.93259 -1.670726 2.951988 0.939098
7.22983 4.74516 12.29774 -1.657753 -2.994867 2.774174
2.11398 14.42397 1.92579 1.255481 -2.057506 0.372295
10.68119 3.87435 3.48757 2.141304 -0.636029 0.645838
5.16183 14.59636 0.80024 0.198117 1.215675 -0.351487
5.88212 14.31942 4.99578 -3.017115 1.314925 -2.487042
-0.01241 15.02928 7.17651 -0.774349 1.004330 0.234938
6.42205 1.57909 4.04024 1.212641 0.482712 0.376233
2.75507 13.08967 2.39925 -1.610794 2.682264 1.173855
6.08426 4.52082 1.92024 0.737096 0.197762 -1.270916
12.22543 5.57043 1.91352 1.819375 3.101223 -1.490452
7.08806 9.29208 14.63554 -0.007080 -0.271592 0.135647
1.11226 4.43623 6.05191 -0.047537 0.759241 0.497925
7.02005 6.40618 1.02210 -0.565120 -0.761674 0.444798
7.14367 1.83939 4.26260 -1.141772 -0.324692 -0.374815
9.16210 7.19900 9.19246 -0.700685 -0.479094 -0.639478
4.85184 14.80136 4.11675 2.856924 -1.391424 2.541580
12.89193 6.74610 1.34568 -1.769080 -3.242817 1.502849
14.03016 2.19418 0.63843 0.265566 1.071325 -0.371028
2.66577 4.97616 14.13659 -0.962305 -0.110325 0.092165
3.88688 5.94733 3.06016 -1.134829 -2.530924 1.068259
5.60273 12.00550 7.82912 0.024888 -0.016521 -0.022004
13.17827 9.89367 6.15021 2.081334 -1.269979 0.530403
6.49090 2.87158 0.69252 -3.749371 -6.325860 -2.949814
7.45119 2.67837 10.47552 -0.293100 1.098041 0.941084
6.67304 3.75602 13.13436 2.016542 2.457218 -4.331405
1.02217 6.77218 7.47271 -0.610214 0.910435 -0.890061
1.77728 1.88901 10.40077 1.652972 -2.933246 -0.974510
5.96699 1.77486 0.15664 3.117683 5.994437 4.254398
4.46749 2.58615 5.42092 -0.219855 0.181495 -0.225548
8.15997 5.19482 8.34803 -0.042058 1.431780 0.314341
12.76928 3.20690 4.12382 -1.998260 0.611079 -0.601016
13.38276 1.50053 7.70277 1619.647264 87.144385 -1013.373392
14.65299 4.73409 14.48164 0.607361 -0.889418 0.411462
0.03053 9.03717 6.60998 -1.113587 -0.611325 0.279258
-----------------------------------------------------------------------------------
total drift: 0.002989 -0.012777 0.008131
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = 227.8301366961 eV
energy without entropy= 228.2741044080 energy(sigma->0) = 227.97812593
d Force =-0.8644196E+03[-0.175E+04, 0.220E+02] d Energy =-0.3054487E+03-0.559E+03
d Force =-0.1143966E+04[-0.211E+04,-0.176E+03] d Ewald =-0.6396156E+03-0.504E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.353E+06 g(Stress)= 0.000E+00
retain information from N= 2 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 0.0101
eigenvalue spectrum of G is 0.0152 0.0049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.3148310E+03 (-0.2022591E+03)
number of electron 97.9999989 magnetization
augmentation part 8.6111167 magnetization
free energy = -0.870008820446E+02 energy without entropy= -0.866124333991E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 2) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.2538336E+01 (-0.7985183E+01)
number of electron 97.9999992 magnetization
augmentation part 8.7924143 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.6587
2.6587
free energy = -0.895392176161E+02 energy without entropy= -0.894054576206E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 3) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.2241083E+03 (-0.2025310E+03)
number of electron 97.9999962 magnetization
augmentation part 9.1789747 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5612
2.6229 0.4994
free energy = -0.313647500448E+03 energy without entropy= -0.313492089216E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 4) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1300125E+03 (-0.1016528E+02)
number of electron 97.9999997 magnetization
augmentation part 9.0074672 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1455
2.6148 0.4108 0.4108
free energy = -0.183635030727E+03 energy without entropy= -0.183646332513E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 5) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.4121116E+02 (-0.5965850E+01)
number of electron 97.9999982 magnetization
augmentation part 8.6072728 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9265
2.6148 0.4622 0.4622 0.1669
free energy = -0.142423867780E+03 energy without entropy= -0.142474775914E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 6) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1770140E+02 (-0.3352041E+01)
number of electron 97.9999980 magnetization
augmentation part 8.9021206 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7933
2.6116 0.5251 0.5251 0.2051 0.0998
free energy = -0.124722465244E+03 energy without entropy= -0.124631625060E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 7) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.9436428E+01 (-0.2429950E+01)
number of electron 97.9999991 magnetization
augmentation part 8.5563490 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7210
2.6043 0.5916 0.5916 0.3014 0.1185 0.1185
free energy = -0.115286037157E+03 energy without entropy= -0.115200713641E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 8) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.9435956E+01 (-0.9312036E+00)
number of electron 97.9999983 magnetization
augmentation part 8.6384299 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6430
2.6015 0.6115 0.6115 0.2972 0.1335 0.1335 0.1122
free energy = -0.105850081368E+03 energy without entropy= -0.105639110034E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 9) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.2419581E+01 (-0.9818710E+00)
number of electron 97.9999998 magnetization
augmentation part 8.6111694 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6043
2.5955 0.6830 0.6830 0.3471 0.2272 0.1180 0.1180 0.0622
free energy = -0.103430500818E+03 energy without entropy= -0.103285080372E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 10) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.4898567E+01 (-0.8438162E+00)
number of electron 97.9999981 magnetization
augmentation part 8.3902976 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5763
2.5923 0.7513 0.7513 0.3482 0.3482 0.1226 0.1226 0.0964 0.0538
free energy = -0.985319342675E+02 energy without entropy= -0.985423358371E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 11) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.3629556E+01 (-0.3036598E+00)
number of electron 97.9999983 magnetization
augmentation part 8.6757504 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5674
2.5858 0.8776 0.8776 0.3735 0.3735 0.2138 0.1195 0.1195 0.0776 0.0557
free energy = -0.949023781313E+02 energy without entropy= -0.946658077231E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 12) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.4442179E+01 (-0.6123471E+00)
number of electron 97.9999986 magnetization
augmentation part 8.3717473 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5447
2.5863 0.9282 0.9282 0.4133 0.4133 0.2659 0.1235 0.1235 0.0804 0.0744
0.0546
free energy = -0.904601988727E+02 energy without entropy= -0.903509035106E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 13) ---------------------------------------
eigenvalue-minimisations : 234
total energy-change (2. order) : 0.2373014E+01 (-0.3602314E+00)
number of electron 97.9999987 magnetization
augmentation part 8.5659564 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5397
2.5876 1.0078 1.0078 0.4754 0.4754 0.3190 0.1592 0.1240 0.1240 0.0710
0.0710 0.0544
free energy = -0.880871848631E+02 energy without entropy= -0.878601743683E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 14) ---------------------------------------
eigenvalue-minimisations : 234
total energy-change (2. order) : 0.2533651E+01 (-0.1942482E+00)
number of electron 97.9999984 magnetization
augmentation part 8.4481595 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5197
2.5867 1.0638 1.0638 0.4999 0.4999 0.3104 0.1832 0.1252 0.1252 0.1037
0.0541 0.0701 0.0701
free energy = -0.855535340760E+02 energy without entropy= -0.853803355140E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 15) ---------------------------------------
eigenvalue-minimisations : 234
total energy-change (2. order) : 0.1251419E+01 (-0.3418595E-01)
number of electron 97.9999986 magnetization
augmentation part 8.4781776 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5223
2.5871 1.1269 1.1269 0.5554 0.5554 0.3071 0.3071 0.1982 0.1240 0.1240
0.1058 0.0542 0.0700 0.0700
free energy = -0.843021150263E+02 energy without entropy= -0.840797769341E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 16) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.6821255E+00 (-0.6524978E-01)
number of electron 97.9999985 magnetization
augmentation part 8.4593241 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5100
2.5836 1.1533 1.1533 0.5735 0.5735 0.3425 0.3425 0.2630 0.1373 0.1243
0.1243 0.0864 0.0695 0.0695 0.0542
free energy = -0.836199895727E+02 energy without entropy= -0.834176726465E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 17) ---------------------------------------
eigenvalue-minimisations : 243
total energy-change (2. order) : 0.4793834E+00 (-0.1114800E+00)
number of electron 97.9999983 magnetization
augmentation part 8.5316855 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4868
2.5816 1.1582 1.1582 0.5711 0.5711 0.3318 0.3318 0.2886 0.1306 0.1251
0.1251 0.1111 0.1111 0.0699 0.0699 0.0542
free energy = -0.831406061803E+02 energy without entropy= -0.828803324167E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 18) ---------------------------------------
eigenvalue-minimisations : 234
total energy-change (2. order) : 0.2996394E+00 (-0.6670966E-01)
number of electron 97.9999985 magnetization
augmentation part 8.5299580 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4847
2.5810 1.1861 1.1861 0.5930 0.5930 0.4197 0.4197 0.2996 0.1956 0.1458
0.1233 0.1233 0.1111 0.0542 0.0690 0.0690 0.0704
free energy = -0.828409667411E+02 energy without entropy= -0.825784808371E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 19) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.7095225E+00 (-0.1306660E+00)
number of electron 97.9999986 magnetization
augmentation part 8.5237805 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4911
2.5799 1.3188 1.3188 0.6709 0.6709 0.4526 0.4526 0.3114 0.2108 0.1477
0.1244 0.1244 0.1176 0.0833 0.0542 0.0697 0.0697 0.0623
free energy = -0.835504891922E+02 energy without entropy= -0.833773695119E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 20) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.3689699E+00 (-0.8923573E-02)
number of electron 97.9999985 magnetization
augmentation part 8.5232117 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5096
2.5790 1.5259 1.5259 0.7238 0.7238 0.4835 0.4835 0.2854 0.2343 0.2343
0.1598 0.1245 0.1245 0.1076 0.1076 0.0542 0.0694 0.0694 0.0668
free energy = -0.831815192803E+02 energy without entropy= -0.829821738772E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 21) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.8034568E+00 (-0.1559740E-01)
number of electron 97.9999989 magnetization
augmentation part 8.5495489 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5463
2.5702 1.8147 1.8147 0.8388 0.8388 0.5192 0.5192 0.3854 0.3854 0.2166
0.1553 0.1553 0.1233 0.1233 0.1030 0.1030 0.0542 0.0695 0.0695 0.0665
free energy = -0.823780624575E+02 energy without entropy= -0.821135963108E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 22) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1600079E+01 (-0.7459476E+00)
number of electron 97.9999983 magnetization
augmentation part 8.6969468 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5154
2.5174 1.6471 1.6471 0.8816 0.7393 0.7393 0.4566 0.4566 0.2781 0.2382
0.2382 0.1584 0.1239 0.1239 0.1164 0.1005 0.1005 0.0542 0.0694 0.0694
0.0669
free energy = -0.839781416579E+02 energy without entropy= -0.839003249147E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 23) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.1702389E+01 (-0.4341494E+00)
number of electron 97.9999987 magnetization
augmentation part 8.6093965 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5108
2.5071 1.6799 1.6799 0.9786 0.7128 0.7128 0.4502 0.4502 0.3451 0.3451
0.1835 0.1835 0.1753 0.1231 0.1231 0.1216 0.1026 0.1026 0.0542 0.0694
0.0694 0.0668
free energy = -0.822757530956E+02 energy without entropy= -0.819407532555E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 24) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.6114549E-01 (-0.7304162E-01)
number of electron 97.9999985 magnetization
augmentation part 8.6336013 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4994
2.5011 1.6531 1.6531 1.0608 0.6916 0.6916 0.5175 0.4463 0.4463 0.2938
0.2163 0.2163 0.1498 0.1498 0.1228 0.1228 0.1036 0.1036 0.0542 0.0864
0.0694 0.0694 0.0669
free energy = -0.823368985844E+02 energy without entropy= -0.818716149904E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 25) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.3640239E+00 (-0.6923521E-01)
number of electron 97.9999986 magnetization
augmentation part 8.6270188 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4815
2.5031 1.6432 1.6432 1.0321 0.6857 0.6857 0.5248 0.4429 0.4429 0.2626
0.2551 0.2551 0.1467 0.1467 0.1229 0.1229 0.1023 0.1023 0.0876 0.0876
0.0542 0.0694 0.0694 0.0668
free energy = -0.827009224847E+02 energy without entropy= -0.823500464423E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 26) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.2737563E+00 (-0.1110191E-01)
number of electron 97.9999987 magnetization
augmentation part 8.6233781 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4822
2.5065 1.6042 1.6042 0.9744 0.5740 0.5740 0.5209 0.5209 0.5113 0.5113
0.4219 0.2829 0.1746 0.1746 0.1802 0.1233 0.1233 0.1105 0.1065 0.1065
0.0905 0.0542 0.0694 0.0694 0.0668
free energy = -0.824271661801E+02 energy without entropy= -0.820020771340E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 27) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.1790928E+00 (-0.1238897E-01)
number of electron 97.9999986 magnetization
augmentation part 8.6275976 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5014
2.5053 1.5083 1.5083 1.0263 0.8737 0.8737 0.7337 0.7337 0.4897 0.4897
0.3437 0.3437 0.2044 0.1668 0.1668 0.1539 0.1235 0.1235 0.1053 0.1053
0.1039 0.0933 0.0542 0.0694 0.0694 0.0668
free energy = -0.826062589398E+02 energy without entropy= -0.822381685011E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 28) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.3269137E+00 (-0.4094640E+00)
number of electron 97.9999988 magnetization
augmentation part 8.5817501 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5056
2.5038 1.5121 1.5121 1.5442 0.9501 0.7823 0.7823 0.4911 0.4911 0.4548
0.4548 0.3026 0.3026 0.1740 0.1740 0.1778 0.1234 0.1234 0.1314 0.1042
0.1042 0.1011 0.0951 0.0542 0.0694 0.0694 0.0668
free energy = -0.822793452007E+02 energy without entropy= -0.819253085261E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 29) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1706580E+00 (-0.1036168E+00)
number of electron 97.9999987 magnetization
augmentation part 8.6161063 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5089
2.4904 1.7879 1.5786 1.5786 0.7630 0.7630 0.7331 0.7331 0.4340 0.4340
0.4233 0.4233 0.3085 0.2513 0.1721 0.1721 0.1689 0.1233 0.1233 0.1267
0.1030 0.1030 0.0979 0.0979 0.0542 0.0694 0.0694 0.0668
free energy = -0.824500032201E+02 energy without entropy= -0.820036912898E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 30) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.7220101E-01 (-0.2978344E+00)
number of electron 97.9999988 magnetization
augmentation part 8.5681083 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5120
2.4835 1.9334 1.5896 1.5896 0.7512 0.7512 0.7766 0.6192 0.6192 0.4807
0.4807 0.3841 0.3841 0.2591 0.2085 0.1712 0.1712 0.1627 0.1233 0.1233
0.1242 0.1028 0.1028 0.0978 0.0978 0.0542 0.0694 0.0694 0.0668
free energy = -0.823778022140E+02 energy without entropy= -0.820728754586E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 31) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.4979018E-01 (-0.4469510E-02)
number of electron 97.9999987 magnetization
augmentation part 8.5697369 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5206
2.4794 2.0892 1.6130 1.6130 0.8629 0.7286 0.7286 0.7291 0.7291 0.5027
0.5027 0.3550 0.3550 0.2823 0.2509 0.2509 0.1713 0.1713 0.1670 0.1233
0.1233 0.1262 0.1028 0.1028 0.0979 0.0979 0.0542 0.0694 0.0694 0.0668
free energy = -0.823280120385E+02 energy without entropy= -0.819621496477E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 32) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.1348804E-01 (-0.4029185E-02)
number of electron 97.9999988 magnetization
augmentation part 8.5733224 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5377
2.4640 2.2853 1.6197 1.6197 0.8938 0.8938 0.8938 0.7917 0.7917 0.4773
0.4773 0.4558 0.3881 0.3881 0.2508 0.2508 0.1711 0.1711 0.1874 0.1644
0.1233 0.1233 0.1261 0.0542 0.0694 0.0694 0.0668 0.1028 0.1028 0.0979
0.0979
free energy = -0.823415000786E+02 energy without entropy= -0.820021309275E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 33) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.1634449E-01 (-0.6345049E-03)
number of electron 97.9999988 magnetization
augmentation part 8.5699267 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5603
2.4617 2.4522 1.5856 1.5856 1.1228 1.1228 0.9465 0.7514 0.7514 0.6177
0.6177 0.4661 0.4661 0.3773 0.3773 0.2434 0.2434 0.1985 0.1710 0.1710
0.1656 0.1233 0.1233 0.1261 0.0542 0.0694 0.0694 0.0668 0.1028 0.1028
0.0979 0.0979
free energy = -0.823578445722E+02 energy without entropy= -0.820326639059E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 34) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.9047914E-01 (-0.1931019E-01)
number of electron 97.9999987 magnetization
augmentation part 8.5846423 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5528
2.5040 2.5040 1.5876 1.5876 1.0918 1.0918 0.7492 0.7492 0.7749 0.7749
0.7315 0.4713 0.4713 0.3664 0.3664 0.2400 0.2400 0.2088 0.1709 0.1709
0.1901 0.1668 0.1233 0.1233 0.1261 0.0542 0.0694 0.0694 0.0668 0.1028
0.1028 0.0979 0.0979
free energy = -0.822673654365E+02 energy without entropy= -0.818103167891E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 35) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.2551183E-01 (-0.1129351E-02)
number of electron 97.9999987 magnetization
augmentation part 8.5884746 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5568
2.5026 2.5026 1.5887 1.5887 0.9862 0.9862 1.0065 1.0065 0.7652 0.7652
0.5965 0.4705 0.4705 0.3821 0.3821 0.3523 0.3523 0.2444 0.2444 0.1955
0.1709 0.1709 0.1657 0.1233 0.1233 0.1261 0.0542 0.0694 0.0694 0.0668
0.1028 0.1028 0.0979 0.0979
free energy = -0.822928772637E+02 energy without entropy= -0.818179017565E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 36) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.2860659E-03 (-0.5445362E-03)
number of electron 97.9999987 magnetization
augmentation part 8.5892998 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5800
2.8532 2.4802 1.5951 1.5951 1.2475 1.0617 1.0617 0.7694 0.7694 0.7789
0.7789 0.5705 0.5705 0.4674 0.4674 0.3805 0.3805 0.2619 0.2369 0.2369
0.1952 0.1709 0.1709 0.1658 0.1233 0.1233 0.1261 0.0542 0.0694 0.0694
0.0668 0.1028 0.1028 0.0979 0.0979
free energy = -0.822931633296E+02 energy without entropy= -0.818155515479E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 37) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.8220961E-02 (-0.3546621E-02)
number of electron 97.9999987 magnetization
augmentation part 8.5842399 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6020
3.1692 2.4810 1.5945 1.5945 1.4840 1.1618 1.1618 0.8497 0.8497 0.7628
0.7628 0.6053 0.6053 0.4665 0.4665 0.4270 0.3797 0.3797 0.2630 0.2354
0.2354 0.1949 0.1709 0.1709 0.1658 0.1233 0.1233 0.1261 0.0542 0.0694
0.0694 0.0668 0.1028 0.1028 0.0979 0.0979
free energy = -0.822849423686E+02 energy without entropy= -0.818057523128E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 38) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.3697013E-02 (-0.1536407E-03)
number of electron 97.9999987 magnetization
augmentation part 8.5853284 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6526
4.1685 2.4899 1.8328 1.5884 1.5884 1.1568 1.1568 1.0544 1.0544 0.7639
0.7639 0.7031 0.7031 0.4664 0.4664 0.4790 0.4790 0.3785 0.3785 0.2633
0.2362 0.2362 0.1950 0.1709 0.1709 0.1658 0.1233 0.1233 0.1261 0.0542
0.0694 0.0694 0.0668 0.1028 0.1028 0.0979 0.0979
free energy = -0.822886393813E+02 energy without entropy= -0.818108982923E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 39) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.1377409E-01 (-0.3389494E-02)
number of electron 97.9999987 magnetization
augmentation part 8.5867505 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6694
4.7549 2.5073 2.0380 1.5846 1.5846 1.1737 1.1737 1.0824 0.7692 0.7692
0.8215 0.8215 0.7386 0.4663 0.4663 0.4901 0.4901 0.4751 0.3782 0.3782
0.2636 0.2363 0.2363 0.1950 0.1709 0.1709 0.1658 0.1233 0.1233 0.1261
0.0542 0.0694 0.0694 0.0668 0.1028 0.1028 0.0979 0.0979
free energy = -0.823024134680E+02 energy without entropy= -0.818148559999E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 40) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.1664704E-01 (-0.6907097E-02)
number of electron 97.9999987 magnetization
augmentation part 8.5799860 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6745
4.8846 2.5178 2.0249 1.5848 1.5848 1.2718 1.1880 1.1880 0.7688 0.7688
0.8181 0.8181 0.7083 0.5653 0.5653 0.4665 0.4665 0.4927 0.3937 0.3785
0.3785 0.2634 0.2362 0.2362 0.1950 0.1709 0.1709 0.1658 0.1233 0.1233
0.1261 0.0542 0.0694 0.0694 0.0668 0.1028 0.1028 0.0979 0.0979
free energy = -0.822857664287E+02 energy without entropy= -0.818231838623E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 41) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.5605516E-02 (-0.3165375E-03)
number of electron 97.9999987 magnetization
augmentation part 8.5794074 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7186
5.4408 2.5443 2.2077 1.8997 1.5875 1.5875 1.1840 1.1840 0.9151 0.8574
0.8574 0.7661 0.7661 0.6571 0.6571 0.4666 0.4666 0.5155 0.5155 0.4369
0.3788 0.3788 0.2634 0.2362 0.2362 0.1950 0.1709 0.1709 0.1658 0.1233
0.1233 0.1261 0.0542 0.0694 0.0694 0.0668 0.1028 0.1028 0.0979 0.0979
free energy = -0.822913719443E+02 energy without entropy= -0.818305669568E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 42) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1650652E-03 (-0.1302193E-03)
number of electron 97.9999987 magnetization
augmentation part 8.5806462 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7388
5.8705 2.6761 2.4844 1.8475 1.5878 1.5878 1.2008 1.2008 0.9674 0.8671
0.8671 0.7663 0.7663 0.6785 0.6785 0.6012 0.6012 0.4667 0.4667 0.4478
0.4308 0.3787 0.3787 0.2634 0.2362 0.2362 0.1950 0.1709 0.1709 0.1658
0.1233 0.1233 0.1261 0.0542 0.0694 0.0694 0.0668 0.1028 0.1028 0.0979
0.0979
free energy = -0.822912068792E+02 energy without entropy= -0.818264193273E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 43) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.4957706E-03 (-0.6394860E-04)
number of electron 97.9999987 magnetization
augmentation part 8.5796779 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7680
6.6564 2.8426 2.4972 1.8328 1.5874 1.5874 1.1969 1.1969 1.0513 1.0513
0.9916 0.7664 0.7664 0.6979 0.6979 0.6489 0.6489 0.4667 0.4667 0.4753
0.4753 0.4221 0.3786 0.3786 0.2634 0.2362 0.2362 0.1950 0.1709 0.1709
0.1658 0.1233 0.1233 0.1261 0.0542 0.0694 0.0694 0.0668 0.1028 0.1028
0.0979 0.0979
free energy = -0.822917026498E+02 energy without entropy= -0.818297260167E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 44) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) : 0.6502282E-05 (-0.2895967E-04)
number of electron 97.9999987 magnetization
augmentation part 8.5804044 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7866
6.9155 3.0562 2.5084 1.5876 1.5876 1.6764 1.6764 1.1956 1.1956 0.7665
0.7665 0.8434 0.8434 0.8168 0.7609 0.7609 0.6799 0.6799 0.4667 0.4667
0.4659 0.4659 0.4118 0.3787 0.3787 0.2634 0.2362 0.2362 0.1709 0.1709
0.1950 0.1658 0.1233 0.1233 0.1261 0.0542 0.0694 0.0694 0.0668 0.1028
0.1028 0.0979 0.0979
free energy = -0.822916961475E+02 energy without entropy= -0.818278058730E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 45) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.1748573E-03 (-0.3915586E-05)
number of electron 97.9999987 magnetization
augmentation part 8.5801519 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8205
7.2963 3.4756 2.4294 2.2349 1.5875 1.5875 1.6211 1.1978 1.1978 1.2861
0.9175 0.9175 0.7664 0.7664 0.7148 0.7148 0.6439 0.6439 0.6115 0.4667
0.4667 0.4596 0.4596 0.4066 0.3787 0.3787 0.2634 0.2362 0.2362 0.1950
0.1709 0.1709 0.1658 0.1233 0.1233 0.1261 0.0542 0.0694 0.0694 0.0668
0.1028 0.1028 0.0979 0.0979
free energy = -0.822918710048E+02 energy without entropy= -0.818276173330E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 46) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) :-0.9108063E-04 (-0.1046387E-04)
number of electron 97.9999987 magnetization
augmentation part 8.5807213 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8130
7.3456 3.4912 2.4530 1.8741 1.8741 1.3081 1.3081 1.0490 1.0490 0.8538
0.8538 0.7253 0.7253 0.6855 0.6855 0.6674 0.5822 0.5822 0.4979 0.4979
0.4517 0.4517 0.3630 0.3207 0.2609 0.2023 0.1803 0.1368 0.1368 0.1446
0.0901 0.0901 0.0380 0.0502 0.0989 0.0989 0.0947 0.0677 0.0677 0.0672
free energy = -0.822919620854E+02 energy without entropy= -0.818257509471E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 47) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.9884132E-04 (-0.4109338E-04)
number of electron 97.9999987 magnetization
augmentation part 8.5800403 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8400
7.4901 3.9404 2.4500 2.2169 1.5001 1.5001 1.2354 1.2354 1.2203 1.2203
0.8680 0.8680 0.6583 0.6583 0.6584 0.6584 0.6211 0.6211 0.5131 0.4627
0.4627 0.4309 0.4309 0.3454 0.3454 0.2621 0.1937 0.1937 0.1365 0.1365
0.1480 0.0951 0.0951 0.0379 0.0379 0.0983 0.0983 0.0933 0.0679 0.0679
0.0653
free energy = -0.822920609267E+02 energy without entropy= -0.818289198976E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 48) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) : 0.5238805E-04 (-0.3582090E-05)
number of electron 97.9999987 magnetization
augmentation part 8.5801541 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8544
7.6315 4.0727 2.4489 2.3919 1.6520 1.6520 1.2626 1.2626 1.2132 1.2132
0.8763 0.8763 0.7065 0.7065 0.6405 0.6405 0.6285 0.6285 0.5279 0.5279
0.4533 0.4533 0.4559 0.4559 0.3568 0.3241 0.2642 0.1978 0.1880 0.1365
0.1365 0.1469 0.0921 0.0921 0.0402 0.0402 0.0971 0.0971 0.0962 0.0680
0.0680 0.0653
free energy = -0.822920085387E+02 energy without entropy= -0.818281942396E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 49) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) : 0.8125895E-05 (-0.1175046E-04)
number of electron 97.9999987 magnetization
augmentation part 8.5804846 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8759
7.6903 4.1917 2.9921 2.4536 1.6672 1.6672 1.2822 1.2822 1.1800 1.1800
0.9017 0.9017 0.6772 0.6772 0.7536 0.7536 0.6964 0.6964 0.6250 0.5366
0.5366 0.4531 0.4531 0.4543 0.4543 0.3590 0.3277 0.2583 0.1970 0.1886
0.1364 0.1364 0.1469 0.0951 0.0951 0.0368 0.0396 0.0978 0.0978 0.0936
0.0681 0.0681 0.0652
free energy = -0.822920004128E+02 energy without entropy= -0.818266175799E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 50) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.3010097E-04 (-0.6193234E-06)
number of electron 97.9999987 magnetization
augmentation part 8.5805605 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9085
7.9368 4.8427 3.0006 2.4574 2.0333 1.2589 1.2589 1.5380 1.2531 1.2531
1.2187 0.9036 0.9036 0.6760 0.6760 0.6973 0.6973 0.7210 0.7210 0.5745
0.5745 0.4219 0.4219 0.4914 0.4546 0.4546 0.3553 0.3553 0.2628 0.1930
0.1930 0.0355 0.0355 0.0961 0.0961 0.1363 0.1363 0.1482 0.0998 0.0998
0.0911 0.0680 0.0680 0.0651
free energy = -0.822920305138E+02 energy without entropy= -0.818263366830E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 51) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.1021986E-05 (-0.5810661E-06)
number of electron 97.9999987 magnetization
augmentation part 8.5805605 magnetization
free energy = -0.822920315357E+02 energy without entropy= -0.818265996486E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201 0.7089 0.6991
(the norm of the test charge is 1.0000)
1-112.0537 2 -82.2424 3 -41.4832 4 -41.8381 5 -41.5049
6 -41.0567 7 -41.2111 8 -42.1792 9 -41.0435 10 -42.1101
11 -41.3644 12 -41.7524 13 -40.9951 14 -42.3897 15 -42.1121
16 -41.1752 17 -41.2691 18 -41.4978 19 -41.2752 20 -40.9473
21 -41.3304 22 -41.2840 23 -41.0941 24 -41.0233 25 -41.0743
26 -41.5354 27 -41.0433 28 -41.0295 29 -73.3095 30 -74.9099
31 -74.6851 32 -74.8357 33 -62.5312 34 -59.7592 35 -62.6128
36 -61.4881 37 -62.7017 38 -61.9641 39 -62.7285 40 -62.5984
E-fermi : -5.4891 XC(G=0): -2.4925 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.5429 2.00000
2 -26.5049 2.00000
3 -26.4106 2.00000
4 -26.3058 2.00000
5 -26.3014 2.00000
6 -26.2700 2.00000
7 -20.3930 2.00000
8 -17.5760 2.00000
9 -17.0173 2.00000
10 -16.9965 2.00000
11 -14.5254 2.00000
12 -14.1380 2.00000
13 -14.0214 2.00000
14 -13.9211 2.00000
15 -13.8122 2.00000
16 -13.7403 2.00000
17 -13.6274 2.00000
18 -10.8191 2.00000
19 -10.5827 2.00000
20 -9.9660 2.00000
21 -9.8554 2.00000
22 -9.8267 2.00000
23 -9.3025 2.00000
24 -9.2382 2.00000
25 -8.1620 2.00000
26 -7.8946 2.00000
27 -7.7803 2.00000
28 -7.6813 2.00000
29 -7.3755 2.00000
30 -7.3194 2.00000
31 -7.1709 2.00000
32 -6.9874 2.00000
33 -6.8806 2.00000
34 -6.5933 2.00000
35 -6.4279 2.00000
36 -6.1259 2.00006
37 -6.0451 2.00061
38 -5.9961 2.00198
39 -5.9192 2.00953
40 -5.9014 2.01304
41 -5.8938 2.01480
42 -5.6749 2.03219
43 -5.6264 1.91012
44 -5.5983 1.78896
45 -5.5746 1.65581
46 -5.5526 1.50899
47 -5.5284 1.32604
48 -5.5029 1.11675
49 -5.4708 0.84586
50 -5.4589 0.74802
51 -5.4416 0.61060
52 -5.4303 0.52577
53 -5.4201 0.45278
54 -5.4128 0.40347
55 -5.4005 0.32576
56 -5.3948 0.29181
57 -5.3884 0.25631
58 -5.3692 0.16056
59 -5.3512 0.08777
60 -5.3363 0.03950
61 -5.2332 -0.07006
62 -5.1915 -0.05636
63 -4.9296 -0.00055
64 -4.8701 -0.00011
65 -4.8049 -0.00001
66 -4.5700 -0.00000
67 -4.5270 -0.00000
68 -4.4918 -0.00000
69 -4.2178 -0.00000
70 -3.9039 -0.00000
71 -3.5359 -0.00000
72 -3.3378 -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
-25.890 0.067 0.009 -0.047 -0.001 8.030 -0.033 -0.004
0.067 -25.891 -0.026 -0.009 0.047 -0.033 8.031 0.013
0.009 -0.026 -25.948 0.041 0.052 -0.004 0.013 8.059
-0.047 -0.009 0.041 -25.971 0.071 0.023 0.004 -0.020
-0.001 0.047 0.052 0.071 -25.884 0.000 -0.023 -0.025
8.030 -0.033 -0.004 0.023 0.000 2.203 0.012 0.001
-0.033 8.031 0.013 0.004 -0.023 0.012 2.203 -0.004
-0.004 0.013 8.059 -0.020 -0.025 0.001 -0.004 2.193
0.023 0.004 -0.020 8.070 -0.034 -0.008 -0.001 0.007
0.000 -0.023 -0.025 -0.034 8.028 0.000 0.008 0.008
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0.001 0.007 0.004 -0.011 0.006 -0.006 -0.022 -0.011
0.005 0.006 0.001 -0.000 0.002 0.003 0.003 0.002
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0.008 0.009 0.002 -0.000 0.004 0.006 0.005 0.004
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-0.003 -0.000 -0.004 0.009 0.008 -0.007 -0.000 -0.003
total augmentation occupancy for first ion, spin component: 1
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0.000 -0.001 -0.000 -0.001 2.000 0.001 0.000 0.002 0.001 0.004 -0.002 -0.005 0.009 0.012 -0.035 -0.004
0.001 -0.000 0.001 -0.000 0.001 0.008 0.002 0.004 -0.007 0.002 0.003 -0.005 0.067 -0.029 -0.081 -0.018
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0.001 0.001 0.002 0.000 0.002 0.004 0.002 0.009 0.006 0.016 0.000 -0.002 0.111 0.034 0.023 -0.027
0.000 -0.001 0.000 0.005 0.001 -0.007 -0.007 0.006 0.022 0.013 0.002 0.007 -0.008 0.145 0.155 0.004
0.001 0.000 0.002 0.001 0.004 0.002 0.006 0.016 0.013 0.031 0.003 -0.003 0.206 0.046 0.084 -0.048
-0.000 -0.002 -0.001 0.003 -0.002 0.003 0.012 0.000 0.002 0.003 1.964 0.006 0.042 -0.064 -0.039 0.046
-0.002 -0.006 -0.003 0.009 -0.005 -0.005 -0.005 -0.002 0.007 -0.003 0.006 0.004 -0.065 0.052 0.051 0.018
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-0.005 0.029 -0.066 -0.010 0.012 -0.029 -0.089 0.034 0.145 0.046 -0.064 0.052 -0.386 1.261 0.789 0.091
0.033 -0.005 0.038 -0.014 -0.035 -0.081 -0.024 0.023 0.155 0.084 -0.039 0.051 -0.154 0.789 1.316 0.064
0.027 0.025 -0.001 0.003 -0.004 -0.018 -0.022 -0.027 0.004 -0.048 0.046 0.018 -0.446 0.091 0.064 0.124
0.003 -0.019 0.042 0.008 -0.007 0.010 0.016 -0.005 -0.032 -0.009 -0.020 -0.013 0.092 -0.247 -0.203 -0.028
-0.021 0.003 -0.024 0.011 0.023 0.016 0.010 -0.004 -0.034 -0.014 -0.028 -0.012 0.066 -0.204 -0.265 -0.024
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 65.78889 -487.77152 173.33078 22.44297 -209.53473 -134.88377
Hartree 1452.41951 826.89942 1583.07074 -2.60170 -197.85961 -88.97093
E(xc) -337.67135 -336.59581 -338.59672 -0.10025 -0.46692 -0.26560
Local -2595.77565 -1426.80528 -2814.36039 -1.63064 423.13817 218.35201
n-local 6.96458 15.25913 20.24476 0.76367 -0.12317 6.34923
augment 189.55700 189.95839 188.97346 -0.34929 -0.40061 0.05125
Kinetic 1162.83906 1148.81582 1141.72556 -17.15672 -9.02266 4.02321
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -43.7701004 -58.1319924 -33.5039494 1.3680354 5.7304577 4.6553960
in kB -20.7785075 -27.5963734 -15.9049684 0.6494327 2.7203584 2.2100059
external PRESSURE = -21.4266164 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.363E+02 -.226E+03 0.619E+02 -.420E+02 0.231E+03 -.680E+02 0.627E+01 -.669E+01 0.693E+01 -.270E-02 -.209E-03 0.590E-02
0.144E+03 0.418E+02 -.995E+02 -.178E+03 -.430E+02 0.120E+03 0.417E+02 0.151E+01 -.257E+02 0.218E-02 -.272E-02 0.679E-02
0.805E+01 -.124E+01 0.303E+01 -.699E+01 0.304E+01 -.373E+01 0.291E+00 0.452E+00 -.178E+00 0.119E-03 0.845E-03 -.554E-03
0.496E+01 0.632E+01 -.487E+01 -.456E+01 -.674E+01 0.374E+01 0.158E+00 -.146E+00 -.470E+00 0.201E-03 -.505E-03 -.132E-04
0.118E+01 -.615E+01 -.889E+01 -.141E+01 0.618E+01 0.849E+01 -.107E-01 0.698E-02 -.390E-01 0.851E-04 0.100E-03 -.316E-04
-.907E+01 0.238E+02 0.158E+01 0.798E+01 -.218E+02 -.951E+00 -.587E+00 0.997E+00 0.309E+00 -.170E-03 0.284E-03 0.364E-03
-.160E+02 -.347E+02 0.144E+02 0.153E+02 0.333E+02 -.131E+02 -.912E+00 -.156E+01 0.144E+01 -.387E-03 -.429E-03 -.109E-03
0.884E+01 0.449E+00 0.680E+01 -.792E+01 -.191E+01 -.655E+01 0.331E+00 -.610E+00 0.147E+00 0.375E-03 -.564E-03 -.253E-03
0.830E+01 -.241E+01 0.615E+01 -.656E+01 0.188E+01 -.565E+01 0.436E+00 -.112E+00 0.131E+00 -.424E-02 0.148E-02 -.124E-02
0.351E+01 0.207E+02 0.865E+00 -.331E+01 -.196E+02 -.121E+01 0.561E-02 0.147E+00 -.129E-01 -.896E-04 -.180E-03 -.385E-03
-.914E+01 0.146E+02 -.698E+01 0.693E+01 -.137E+02 0.517E+01 -.813E+00 0.376E+00 -.683E+00 -.116E-04 -.943E-03 0.332E-03
-.136E+02 0.227E+02 0.537E+01 0.130E+02 -.219E+02 -.514E+01 -.314E+00 0.323E+00 0.111E+00 0.369E-03 -.551E-03 0.877E-03
0.855E+01 0.135E+02 0.460E+01 -.113E+02 -.145E+02 -.553E+01 0.395E+01 0.149E+01 0.130E+01 0.553E-03 -.622E-03 -.584E-03
-.877E+00 0.147E+02 0.682E+01 -.293E+00 -.127E+02 -.594E+01 -.440E+00 0.729E+00 0.286E+00 0.406E-04 -.832E-04 0.161E-04
0.259E+01 -.175E+02 -.116E+02 -.195E+01 0.176E+02 0.105E+02 0.104E+00 0.655E-01 -.139E+00 0.498E-05 0.253E-03 -.692E-03
0.520E+01 -.109E+01 0.784E+00 -.387E+01 0.336E+01 -.188E+01 0.495E+00 0.836E+00 -.395E+00 -.586E-03 0.173E-02 -.171E-02
-.107E+01 -.711E+01 -.568E+00 0.106E+01 0.686E+01 0.693E+00 -.833E-03 -.228E-01 0.112E-01 -.603E-04 -.856E-05 -.269E-03
0.161E+00 0.272E+01 0.557E+01 -.190E+00 -.199E+01 -.512E+01 0.541E-02 0.661E-01 0.446E-01 0.825E-03 0.971E-03 0.134E-02
-.399E+01 -.155E+02 -.524E+00 0.352E+01 0.149E+02 0.865E+00 -.936E-01 -.121E+00 0.104E+00 -.152E-03 0.289E-03 -.502E-03
-.255E+02 0.531E+00 -.660E+01 0.284E+02 0.568E+00 0.743E+01 -.402E+01 -.142E+01 -.119E+01 0.303E-03 -.334E-03 -.217E-03
-.418E+02 -.990E+01 -.377E+02 0.421E+02 0.935E+01 0.380E+02 -.996E+00 0.660E-01 -.931E+00 -.499E-03 -.138E-03 0.111E-03
0.690E+01 0.953E+01 0.525E+01 -.482E+01 -.106E+02 -.339E+01 0.785E+00 -.348E+00 0.693E+00 -.569E-05 -.109E-02 -.207E-03
-.250E+01 -.167E+02 0.517E+01 0.118E+01 0.143E+02 -.406E+01 -.453E+00 -.853E+00 0.394E+00 0.826E-05 0.948E-03 -.912E-03
0.239E+01 0.105E+02 0.140E+01 -.217E+01 -.953E+01 -.171E+01 0.408E-01 0.150E+00 -.384E-01 0.763E-03 -.266E-03 -.186E-02
0.206E+01 -.683E+01 0.188E+00 -.287E+01 0.672E+01 -.104E+00 -.152E+00 -.381E-02 0.999E-02 0.124E-03 0.518E-04 -.564E-03
0.137E+01 -.145E+02 0.511E+01 -.227E+01 0.125E+02 -.428E+01 -.233E+00 -.516E+00 0.238E+00 0.218E-03 0.487E-03 -.351E-03
0.868E+00 -.156E+01 -.171E+01 -.859E+00 0.156E+01 0.170E+01 0.108E-01 -.178E-01 -.105E-01 -.156E-03 -.218E-03 0.278E-03
0.126E+02 -.109E+02 0.542E+01 -.110E+02 0.989E+01 -.500E+01 0.500E+00 -.273E+00 0.126E+00 0.280E-03 0.710E-04 0.245E-03
-.630E+02 -.826E+02 -.807E+02 0.722E+02 0.976E+02 0.866E+02 -.129E+02 -.213E+02 -.883E+01 -.103E-02 0.578E-03 -.382E-02
-.136E+02 0.593E+02 0.129E+02 0.140E+02 -.616E+02 -.141E+02 -.645E+00 0.342E+01 0.216E+01 -.961E-03 0.119E-02 0.119E-02
-.487E+00 -.240E+02 0.693E+01 -.651E+01 0.131E+02 0.825E+00 0.901E+01 0.133E+02 -.121E+02 -.607E-03 0.260E-03 -.256E-02
-.683E+00 -.759E+01 -.156E+02 0.360E+01 0.775E+01 0.162E+02 -.352E+01 0.741E+00 -.147E+01 0.210E-02 0.253E-02 0.299E-02
0.431E+01 0.126E+02 -.210E+02 -.848E+01 -.576E+01 0.232E+02 0.587E+01 -.978E+01 -.317E+01 0.691E-03 -.103E-03 0.847E-03
0.617E+02 0.162E+03 0.499E+02 -.638E+02 -.167E+03 -.534E+02 0.513E+01 0.110E+02 0.775E+01 -.397E-03 0.249E-03 -.246E-02
0.127E+02 0.111E+02 -.809E+01 -.124E+02 -.113E+02 0.862E+01 -.460E+00 0.411E+00 -.762E+00 0.564E-03 -.311E-03 0.136E-02
-.298E+02 0.106E+03 -.143E+02 0.321E+02 -.112E+03 0.140E+02 -.239E+01 0.756E+01 0.680E+00 -.926E-03 0.802E-03 0.239E-02
0.597E+00 0.576E+01 0.239E+02 0.353E+01 -.721E+01 -.227E+02 -.614E+01 0.210E+01 -.192E+01 -.100E-02 0.344E-03 0.410E-03
-.140E+03 0.975E+01 0.886E+02 0.151E+03 -.637E+01 -.964E+02 -.178E+02 -.463E+01 0.123E+02 0.301E-02 -.345E-02 0.664E-02
0.494E+01 -.113E+02 0.599E+01 -.667E+01 0.133E+02 -.702E+01 0.232E+01 -.294E+01 0.144E+01 0.187E-02 0.951E-03 -.382E-02
0.121E+02 -.430E+02 0.120E+02 -.585E+01 0.449E+02 -.112E+02 -.737E+01 -.252E+01 -.543E+00 0.148E-02 -.112E-03 0.201E-02
-----------------------------------------------------------------------------------------------
-.172E+02 0.807E+01 0.220E+02 -.151E-13 0.000E+00 -.888E-14 0.172E+02 -.808E+01 -.220E+02 0.221E-02 0.157E-02 0.110E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.73600 7.41664 7.85737 0.635349 -1.420809 0.766184
12.66319 1.46112 8.15308 8.209650 0.261652 -5.003622
3.15646 4.50384 3.72721 1.353674 2.251608 -0.883041
2.31861 13.43510 3.93900 0.563731 -0.567010 -1.600533
2.26468 6.34351 10.30184 -0.244191 0.032175 -0.441669
2.63141 0.41190 9.93282 -1.685455 2.956606 0.935445
7.22943 4.74444 12.29841 -1.648076 -3.000556 2.778276
2.11428 14.42348 1.92588 1.253186 -2.075181 0.404085
10.68170 3.87420 3.48772 2.171165 -0.639475 0.635961
5.16188 14.59665 0.80016 0.214447 1.236577 -0.360947
5.88140 14.31973 4.99518 -3.017210 1.322083 -2.491221
-0.01260 15.02952 7.17656 -0.918931 1.078312 0.340206
6.42234 1.57920 4.04033 1.186114 0.480395 0.368771
2.75468 13.09032 2.39953 -1.609618 2.682622 1.163062
6.08443 4.52087 1.91994 0.738008 0.191519 -1.274651
12.22587 5.57117 1.91316 1.819149 3.103790 -1.493064
7.08806 9.29201 14.63557 -0.008012 -0.273111 0.136390
1.11225 4.43642 6.05203 -0.022411 0.801611 0.501568
7.01992 6.40600 1.02221 -0.565599 -0.763836 0.444509
7.14339 1.83931 4.26251 -1.123472 -0.319608 -0.360965
9.16193 7.19888 9.19231 -0.713208 -0.482160 -0.646271
4.85252 14.80103 4.11735 2.859380 -1.394917 2.546400
12.89151 6.74532 1.34604 -1.766509 -3.247096 1.502784
14.03022 2.19444 0.63834 0.261877 1.080416 -0.352938
2.66554 4.97613 14.13661 -0.959693 -0.109232 0.093573
3.88661 5.94673 3.06042 -1.136838 -2.534604 1.070921
5.60273 12.00550 7.82912 0.018764 -0.018325 -0.020994
13.17877 9.89337 6.15034 2.115435 -1.285193 0.540559
6.49090 2.87178 0.69274 -3.759490 -6.336733 -2.960135
7.45112 2.67863 10.47574 -0.313267 1.107581 0.953972
6.67353 3.75661 13.13332 2.005117 2.462987 -4.334743
1.02202 6.77240 7.47249 -0.595462 0.902388 -0.897143
1.77768 1.88831 10.40053 1.689903 -2.946246 -0.960478
5.96683 1.77458 0.15673 3.114128 5.997422 4.273746
4.46743 2.58620 5.42087 -0.206403 0.173926 -0.228360
8.15996 5.19516 8.34810 -0.066595 1.373933 0.348133
12.76880 3.20704 4.12368 -2.012658 0.658033 -0.737963
13.77166 1.52145 7.45944 -7.293033 -1.257421 4.572727
14.65313 4.73388 14.48174 0.600113 -0.890741 0.411857
0.03026 9.03703 6.61005 -1.143057 -0.593383 0.259609
-----------------------------------------------------------------------------------
total drift: -0.002320 -0.014617 -0.004089
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -82.2920315357 eV
energy without entropy= -81.8265996486 energy(sigma->0) = -82.13688757
d Force = 0.8737382E+03[-0.834E+01, 0.176E+04] d Energy = 0.3101222E+03 0.564E+03
d Force = 0.1130384E+04[ 0.181E+03, 0.208E+04] d Ewald = 0.6189625E+03 0.511E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.247E+02 g(Stress)= 0.000E+00
retain information from N= 1 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 0.0050
eigenvalue spectrum of G is 0.0050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 1) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.8055826E+02 (-0.1700341E+03)
number of electron 98.0000022 magnetization
augmentation part 9.2592072 magnetization
free energy = -0.173376691953E+01 energy without entropy= -0.153741159669E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 2) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.4858459E+02 (-0.3359637E+02)
number of electron 98.0000020 magnetization
augmentation part 9.7268779 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0330
1.0330
free energy = -0.503183533604E+02 energy without entropy= -0.503408933861E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 3) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.4272419E+02 (-0.5863467E+02)
number of electron 98.0000015 magnetization
augmentation part 9.3083253 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9137
1.4409 0.3865
free energy = -0.930425419029E+02 energy without entropy= -0.929939246182E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 4) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.4894071E+02 (-0.1403710E+02)
number of electron 98.0000017 magnetization
augmentation part 9.1325388 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7275
1.3964 0.3930 0.3930
free energy = -0.441018335023E+02 energy without entropy= -0.440590276726E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 5) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1590132E+02 (-0.5191828E+01)
number of electron 98.0000021 magnetization
augmentation part 9.1637441 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5969
1.4349 0.4058 0.4058 0.1410
free energy = -0.282005181000E+02 energy without entropy= -0.282567129905E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 6) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1453464E+02 (-0.2059873E+01)
number of electron 98.0000024 magnetization
augmentation part 8.9944594 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5225
1.3779 0.4396 0.4396 0.1777 0.1777
free energy = -0.136658791294E+02 energy without entropy= -0.136821610842E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 7) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.3922245E+01 (-0.4926200E+00)
number of electron 98.0000019 magnetization
augmentation part 9.1032948 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4808
1.3282 0.4722 0.4722 0.2531 0.2531 0.1065
free energy = -0.974363411663E+01 energy without entropy= -0.958970011037E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 8) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.4786990E+01 (-0.1901863E+01)
number of electron 98.0000027 magnetization
augmentation part 8.9391644 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4513
1.4066 0.4227 0.4227 0.3296 0.3296 0.1392 0.1087
free energy = -0.495664409934E+01 energy without entropy= -0.483730651752E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 9) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1505248E+01 (-0.2415302E+00)
number of electron 98.0000027 magnetization
augmentation part 9.0676332 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4331
1.4452 0.4825 0.4825 0.3375 0.3375 0.1389 0.1389 0.1018
free energy = -0.345139588706E+01 energy without entropy= -0.340630618099E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 10) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.6302594E-01 (-0.1791825E+01)
number of electron 98.0000021 magnetization
augmentation part 8.6690158 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4355
1.4467 0.5879 0.5879 0.3347 0.3347 0.2086 0.2086 0.1279 0.0829
free energy = -0.338836994980E+01 energy without entropy= -0.328154483587E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 11) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.9519306E+00 (-0.3809522E+01)
number of electron 98.0000026 magnetization
augmentation part 9.2962640 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4454
1.4724 0.7463 0.7463 0.3325 0.3325 0.2860 0.1704 0.1704 0.1223 0.0752
free energy = -0.243643935556E+01 energy without entropy= -0.245069868624E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 12) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.1108696E+01 (-0.3722014E+01)
number of electron 98.0000022 magnetization
augmentation part 9.1741015 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4141
1.4835 0.7101 0.7101 0.3481 0.3481 0.2442 0.2442 0.1455 0.1455 0.1027
0.0737
free energy = -0.354513495280E+01 energy without entropy= -0.361761169827E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 13) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.3428265E+01 (-0.2501133E+00)
number of electron 98.0000022 magnetization
augmentation part 9.0968953 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3934
1.4832 0.6857 0.6857 0.3911 0.3911 0.2519 0.2519 0.1564 0.1564 0.1093
0.0793 0.0793
free energy = -0.116869704358E+00 energy without entropy= 0.162456840352E-01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 14) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.3412844E+00 (-0.1289619E+01)
number of electron 98.0000031 magnetization
augmentation part 8.9908896 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3878
1.4878 0.7332 0.7332 0.4301 0.4301 0.2538 0.2538 0.1805 0.1805 0.1111
0.0864 0.0864 0.0747
free energy = 0.224414703562E+00 energy without entropy= 0.348297299335E+00
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 15) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.2177124E+00 (-0.3083976E+00)
number of electron 98.0000025 magnetization
augmentation part 9.0470016 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3825
1.4626 0.7664 0.7664 0.4658 0.4658 0.2744 0.2744 0.2080 0.2080 0.1108
0.1108 0.0781 0.0818 0.0818
free energy = 0.442127131822E+00 energy without entropy= 0.728070620618E+00
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 16) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.2973417E+00 (-0.8375002E-01)
number of electron 98.0000030 magnetization
augmentation part 9.0380460 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3943
1.4247 0.8645 0.8645 0.4804 0.4804 0.3716 0.3716 0.2142 0.2142 0.1430
0.1430 0.1075 0.0771 0.0788 0.0788
free energy = 0.739468846266E+00 energy without entropy= 0.111605801458E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 17) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.7750044E-01 (-0.2217252E+00)
number of electron 98.0000019 magnetization
augmentation part 8.9370191 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4155
1.4488 1.0181 1.0181 0.6237 0.6237 0.3302 0.3302 0.3005 0.2049 0.2049
0.1184 0.1184 0.0810 0.0810 0.0730 0.0730
free energy = 0.661968405715E+00 energy without entropy= 0.815405267562E+00
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 18) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.6516252E+00 (-0.1527657E+00)
number of electron 98.0000024 magnetization
augmentation part 9.0000683 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4255
1.5507 1.1271 1.1271 0.6849 0.6849 0.3305 0.3305 0.3298 0.1950 0.1950
0.1331 0.1298 0.0829 0.0829 0.0804 0.0845 0.0845
free energy = 0.131359360072E+01 energy without entropy= 0.139363332299E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 19) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.2299812E+00 (-0.4844155E-01)
number of electron 98.0000026 magnetization
augmentation part 9.0068749 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4202
1.7088 1.1009 1.1009 0.7198 0.7198 0.3301 0.3301 0.3456 0.1995 0.1995
0.1918 0.1173 0.1173 0.0833 0.0833 0.0771 0.0693 0.0693
free energy = 0.154357482010E+01 energy without entropy= 0.183460352334E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 20) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.4815764E-01 (-0.3102254E+00)
number of electron 98.0000030 magnetization
augmentation part 8.9999604 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4051
1.7400 1.0565 1.0565 0.7432 0.7432 0.3392 0.3392 0.3379 0.2038 0.2038
0.1662 0.1271 0.1271 0.1214 0.0808 0.0808 0.0753 0.0775 0.0775
free energy = 0.149541718340E+01 energy without entropy= 0.157782002659E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 21) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.3227529E+00 (-0.1334116E+00)
number of electron 98.0000032 magnetization
augmentation part 8.9709583 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4122
1.5576 1.3613 1.0504 0.7392 0.7392 0.3785 0.3785 0.3399 0.3399 0.2121
0.2121 0.1669 0.1669 0.1062 0.1062 0.0831 0.0831 0.0772 0.0733 0.0733
free energy = 0.181817012320E+01 energy without entropy= 0.193002156641E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 22) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.9601600E-01 (-0.2194062E+00)
number of electron 98.0000028 magnetization
augmentation part 9.1034110 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4154
1.9300 1.0855 1.0855 0.7570 0.7570 0.4237 0.4237 0.3833 0.3833 0.2067
0.2067 0.2193 0.1472 0.1252 0.1066 0.0819 0.0819 0.0920 0.0776 0.0745
0.0745
free energy = 0.191418612704E+01 energy without entropy= 0.221538902742E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 23) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1992642E+00 (-0.1003307E+00)
number of electron 98.0000025 magnetization
augmentation part 9.0691311 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4138
1.9058 1.2860 0.7999 0.7999 0.7963 0.4769 0.4769 0.4266 0.4266 0.3118
0.2035 0.2035 0.1466 0.1466 0.1089 0.1089 0.0826 0.0826 0.0865 0.0770
0.0756 0.0756
free energy = 0.211345037648E+01 energy without entropy= 0.264662257933E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 24) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.3067449E-01 (-0.4573204E-01)
number of electron 98.0000023 magnetization
augmentation part 9.0584205 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4287
2.1406 1.0381 1.0381 0.7944 0.7944 0.7052 0.7052 0.3372 0.3372 0.3321
0.2072 0.2072 0.1863 0.1863 0.1516 0.1111 0.1111 0.0824 0.0824 0.0848
0.0773 0.0752 0.0752
free energy = 0.214412486460E+01 energy without entropy= 0.259673130914E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 25) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.8632862E-01 (-0.9748792E-01)
number of electron 98.0000029 magnetization
augmentation part 9.0585531 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4234
1.8303 1.4965 0.8877 0.8877 0.7538 0.6438 0.6438 0.3952 0.3952 0.3133
0.3133 0.2086 0.2086 0.1722 0.1722 0.1448 0.1091 0.1091 0.0824 0.0824
0.0833 0.0773 0.0752 0.0752
free energy = 0.223045348559E+01 energy without entropy= 0.259996869252E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 26) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1101892E-01 (-0.7299532E-02)
number of electron 98.0000027 magnetization
augmentation part 9.0740747 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4319
1.9276 1.1701 1.1701 0.9030 0.9030 0.6465 0.6465 0.6072 0.3399 0.3399
0.3338 0.2080 0.2080 0.2253 0.1657 0.1657 0.1411 0.1100 0.1100 0.0824
0.0824 0.0841 0.0773 0.0752 0.0752
free energy = 0.224147240763E+01 energy without entropy= 0.270155912516E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 27) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.1063681E-01 (-0.1247523E-01)
number of electron 98.0000027 magnetization
augmentation part 9.0404421 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4603
2.3443 1.2215 1.2215 1.0370 1.0370 0.6851 0.6851 0.5050 0.5050 0.3453
0.3453 0.2949 0.2076 0.2076 0.1723 0.1723 0.1540 0.1303 0.1099 0.1099
0.0824 0.0824 0.0840 0.0773 0.0752 0.0752
free energy = 0.223083559908E+01 energy without entropy= 0.265232914456E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 28) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2158149E-01 (-0.5943762E-02)
number of electron 98.0000025 magnetization
augmentation part 9.0452327 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4753
2.0573 2.0573 1.1626 1.1626 0.7612 0.7612 0.6885 0.6885 0.3436 0.3436
0.3642 0.3642 0.3276 0.2076 0.2076 0.1723 0.1723 0.1641 0.1306 0.1098
0.1098 0.0824 0.0824 0.0840 0.0773 0.0752 0.0752
free energy = 0.225241709142E+01 energy without entropy= 0.273129247376E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 29) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.1876947E-01 (-0.1542152E-01)
number of electron 98.0000024 magnetization
augmentation part 9.0584632 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4729
2.5027 1.5979 1.0109 1.0109 0.8373 0.8373 0.7082 0.7082 0.4658 0.4293
0.4293 0.3400 0.3400 0.2717 0.2075 0.2075 0.1731 0.1731 0.1645 0.1307
0.1098 0.1098 0.0824 0.0824 0.0840 0.0773 0.0752 0.0752
free energy = 0.223364762327E+01 energy without entropy= 0.271703839801E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 30) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1339498E-01 (-0.9642389E-02)
number of electron 98.0000025 magnetization
augmentation part 9.0529570 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4814
2.5405 1.4615 1.1694 1.1694 0.8927 0.7208 0.7208 0.6989 0.6989 0.4624
0.3445 0.3445 0.3541 0.3541 0.2730 0.2075 0.2075 0.1736 0.1736 0.1667
0.1308 0.1098 0.1098 0.0824 0.0824 0.0840 0.0773 0.0752 0.0752
free energy = 0.224704260569E+01 energy without entropy= 0.273364726959E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 31) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.6679261E-02 (-0.1671060E-02)
number of electron 98.0000026 magnetization
augmentation part 9.0508484 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4873
2.6088 1.2926 1.2926 1.1951 1.1951 0.7516 0.7516 0.6928 0.6928 0.4146
0.4146 0.3447 0.3447 0.2985 0.2985 0.2769 0.2075 0.2075 0.1734 0.1734
0.1657 0.1308 0.1098 0.1098 0.0824 0.0824 0.0840 0.0773 0.0752 0.0752
free energy = 0.224036334491E+01 energy without entropy= 0.270863859751E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 32) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.4368786E-02 (-0.2539758E-02)
number of electron 98.0000026 magnetization
augmentation part 9.0542597 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5263
2.4528 2.4528 1.2137 1.2137 1.0518 1.0518 0.6935 0.6935 0.5984 0.5984
0.5575 0.3945 0.3422 0.3422 0.3103 0.3103 0.2822 0.2075 0.2075 0.1735
0.1735 0.1658 0.1308 0.1098 0.1098 0.0824 0.0824 0.0840 0.0773 0.0752
0.0752
free energy = 0.224473213106E+01 energy without entropy= 0.271669245206E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 33) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.6327649E-02 (-0.7250417E-03)
number of electron 98.0000027 magnetization
augmentation part 9.0527019 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5344
2.5080 2.5080 1.1344 1.1344 1.1288 1.1288 0.6965 0.6965 0.7160 0.6670
0.6670 0.4430 0.3427 0.3427 0.3183 0.3183 0.3148 0.2800 0.2075 0.2075
0.1735 0.1735 0.1658 0.1308 0.1098 0.1098 0.0824 0.0824 0.0840 0.0773
0.0752 0.0752
free energy = 0.223840448233E+01 energy without entropy= 0.269681107328E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 34) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.5098891E-02 (-0.1187939E-02)
number of electron 98.0000026 magnetization
augmentation part 9.0562899 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5444
2.6422 2.6422 1.2176 1.2176 1.0979 1.0979 0.7021 0.7021 0.6326 0.6326
0.5923 0.5923 0.4595 0.3432 0.3432 0.3654 0.3231 0.3231 0.2855 0.2075
0.2075 0.1735 0.1735 0.1658 0.1308 0.1098 0.1098 0.0824 0.0824 0.0840
0.0773 0.0752 0.0752
free energy = 0.224350337288E+01 energy without entropy= 0.272144682886E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 35) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.3002362E-03 (-0.9020688E-03)
number of electron 98.0000026 magnetization
augmentation part 9.0535365 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5622
2.7789 2.7789 1.3651 1.3651 1.0590 1.0590 0.6990 0.6990 0.6882 0.6882
0.6925 0.5513 0.5513 0.4495 0.3431 0.3431 0.3178 0.3178 0.3325 0.2826
0.2075 0.2075 0.1735 0.1735 0.1658 0.1308 0.1098 0.1098 0.0824 0.0824
0.0840 0.0773 0.0752 0.0752
free energy = 0.224320313669E+01 energy without entropy= 0.272044116111E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 36) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1362227E-02 (-0.1544715E-03)
number of electron 98.0000026 magnetization
augmentation part 9.0552970 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5822
2.8994 2.8994 1.4969 1.4969 1.1096 1.1096 0.7851 0.7851 0.6966 0.6966
0.6415 0.6415 0.5535 0.4544 0.3431 0.3431 0.3775 0.3775 0.3173 0.3173
0.2819 0.2075 0.2075 0.1735 0.1735 0.1658 0.1308 0.1098 0.1098 0.0824
0.0824 0.0840 0.0773 0.0752 0.0752
free energy = 0.224184090970E+01 energy without entropy= 0.272672417684E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 37) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.3202496E-03 (-0.2329720E-03)
number of electron 98.0000026 magnetization
augmentation part 9.0561994 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6054
3.1467 3.1467 1.6418 1.6418 1.1298 1.1298 0.8501 0.8501 0.6970 0.6970
0.6669 0.6374 0.6374 0.4210 0.4040 0.4040 0.3431 0.3431 0.3398 0.3146
0.3146 0.2823 0.2075 0.2075 0.1735 0.1735 0.1658 0.1308 0.1098 0.1098
0.0824 0.0824 0.0840 0.0773 0.0752 0.0752
free energy = 0.224152066009E+01 energy without entropy= 0.272693506458E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 38) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.4463994E-03 (-0.3796736E-04)
number of electron 98.0000026 magnetization
augmentation part 9.0573898 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6314
3.6410 3.0118 1.6893 1.6893 1.1353 1.1353 0.9163 0.9163 0.8174 0.8174
0.6961 0.6961 0.6011 0.6011 0.4470 0.4470 0.3431 0.3431 0.4010 0.3465
0.3162 0.3162 0.2821 0.2075 0.2075 0.1735 0.1735 0.1658 0.1308 0.1098
0.1098 0.0824 0.0824 0.0840 0.0773 0.0752 0.0752
free energy = 0.224107426065E+01 energy without entropy= 0.272891985441E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 39) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2093672E-03 (-0.6262069E-04)
number of electron 98.0000026 magnetization
augmentation part 9.0569524 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6640
4.3555 2.8870 1.8772 1.8772 1.1191 1.1191 1.1398 1.1398 0.6966 0.6966
0.7720 0.6814 0.6814 0.5886 0.5886 0.4626 0.4626 0.3431 0.3431 0.3853
0.3483 0.3161 0.3161 0.2821 0.2075 0.2075 0.1735 0.1735 0.1658 0.1308
0.1098 0.1098 0.0824 0.0824 0.0840 0.0773 0.0752 0.0752
free energy = 0.224086489347E+01 energy without entropy= 0.273094266385E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 40) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.3785806E-03 (-0.4342203E-04)
number of electron 98.0000026 magnetization
augmentation part 9.0557527 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6631
4.5185 2.5850 2.1553 1.5482 1.1988 1.1988 1.1155 1.1155 0.9684 0.6965
0.6965 0.7016 0.7016 0.5646 0.5646 0.5769 0.4288 0.4288 0.3431 0.3431
0.3954 0.3459 0.3162 0.3162 0.2821 0.2075 0.2075 0.1735 0.1735 0.1658
0.1308 0.1098 0.1098 0.0824 0.0824 0.0840 0.0773 0.0752 0.0752
free energy = 0.224048631283E+01 energy without entropy= 0.272880985504E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 41) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) : 0.1299448E-03 (-0.2036068E-04)
number of electron 98.0000026 magnetization
augmentation part 9.0559898 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6857
4.6690 2.5016 2.5016 1.5883 1.5883 1.1096 1.1096 0.8973 0.8973 0.8051
0.8051 0.6961 0.6961 0.6803 0.6803 0.6149 0.6149 0.4387 0.4387 0.3431
0.3431 0.3934 0.3469 0.3161 0.3161 0.2821 0.2075 0.2075 0.1735 0.1735
0.1658 0.1308 0.1098 0.1098 0.0824 0.0824 0.0840 0.0773 0.0752 0.0752
free energy = 0.224061625766E+01 energy without entropy= 0.272868427135E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 42) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.8155842E-04 (-0.1640047E-04)
number of electron 98.0000026 magnetization
augmentation part 9.0562023 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7142
4.7054 3.0463 2.4737 1.6114 1.6114 1.2653 1.1294 1.1294 0.9724 0.9724
0.7902 0.7902 0.6962 0.6962 0.6749 0.6040 0.6040 0.5368 0.4391 0.4391
0.3431 0.3431 0.3931 0.3468 0.3161 0.3161 0.2821 0.2075 0.2075 0.1735
0.1735 0.1658 0.1308 0.1098 0.1098 0.0824 0.0824 0.0840 0.0773 0.0752
0.0752
free energy = 0.224053469924E+01 energy without entropy= 0.272776506822E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 43) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) :-0.1001082E-03 (-0.3322622E-05)
number of electron 98.0000026 magnetization
augmentation part 9.0561222 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7139
4.5425 2.9157 2.9157 1.7421 1.7421 1.1438 1.1438 1.0295 1.0295 0.9447
0.7901 0.7901 0.6962 0.6962 0.6656 0.6022 0.6022 0.5124 0.5124 0.4352
0.4352 0.3431 0.3431 0.3934 0.3468 0.3161 0.3161 0.2821 0.2075 0.2075
0.1735 0.1735 0.1658 0.1308 0.1098 0.1098 0.0824 0.0824 0.0840 0.0773
0.0752 0.0752
free energy = 0.224043459107E+01 energy without entropy= 0.272711865330E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 44) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.2452722E-04 (-0.1743678E-05)
number of electron 98.0000026 magnetization
augmentation part 9.0562260 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7562
4.8374 3.5241 2.8234 1.9397 1.9397 1.1954 1.1954 1.1177 1.1177 0.8724
0.8724 0.8106 0.8106 0.6962 0.6962 0.7437 0.6023 0.6023 0.5736 0.5736
0.4382 0.4382 0.3431 0.3431 0.3932 0.3468 0.3161 0.3161 0.2821 0.2075
0.2075 0.1735 0.1735 0.1658 0.1308 0.1098 0.1098 0.0824 0.0824 0.0840
0.0773 0.0752 0.0752
free energy = 0.224041006385E+01 energy without entropy= 0.272738513788E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 45) ---------------------------------------
eigenvalue-minimisations : 90
total energy-change (2. order) :-0.2889639E-04 (-0.7860127E-06)
number of electron 98.0000026 magnetization
augmentation part 9.0562037 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7886
5.5036 3.6784 2.9444 1.8910 1.8910 1.3995 1.3995 1.1325 1.1325 1.0274
1.0274 0.6962 0.6962 0.7565 0.7565 0.7031 0.6780 0.6780 0.6033 0.6033
0.5286 0.4383 0.4383 0.3431 0.3431 0.3932 0.3468 0.3161 0.3161 0.2821
0.2075 0.2075 0.1735 0.1735 0.1658 0.1308 0.1098 0.1098 0.0824 0.0824
0.0840 0.0773 0.0752 0.0752
free energy = 0.224038116746E+01 energy without entropy= 0.272713042543E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 46) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.8259769E-05 (-0.6438863E-06)
number of electron 98.0000026 magnetization
augmentation part 9.0562037 magnetization
free energy = 0.224037290769E+01 energy without entropy= 0.272761655193E+01
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201 0.7089 0.6991
(the norm of the test charge is 1.0000)
1-111.8715 2 -82.2502 3 -41.0675 4 -41.8406 5 -41.4116
6 -41.4266 7 -44.1583 8 -41.9953 9 -40.9091 10 -41.1848
11 -40.7578 12 -41.8499 13 -42.0458 14 -42.0940 15 -41.5529
16 -40.5632 17 -41.0822 18 -41.3722 19 -41.2780 20 -42.0079
21 -41.3981 22 -40.7300 23 -40.5475 24 -40.8583 25 -40.8661
26 -41.1321 27 -40.9127 28 -40.9950 29 -85.1514 30 -74.8705
31 -73.9343 32 -74.7507 33 -62.0902 34 -73.3611 35 -62.4267
36 -61.2678 37 -62.5404 38 -61.9815 39 -62.6054 40 -62.3896
E-fermi : -5.3961 XC(G=0): -2.4359 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.3610 2.00000
2 -26.3553 2.00000
3 -26.3255 2.00000
4 -26.2289 2.00000
5 -26.1454 2.00000
6 -26.1087 2.00000
7 -22.7487 2.00000
8 -19.4443 2.00000
9 -18.2184 2.00000
10 -18.1828 2.00000
11 -16.9620 2.00000
12 -16.9407 2.00000
13 -14.6836 2.00000
14 -14.5624 2.00000
15 -13.9213 2.00000
16 -13.8711 2.00000
17 -13.6953 2.00000
18 -13.6806 2.00000
19 -13.6690 2.00000
20 -10.6185 2.00000
21 -10.6161 2.00000
22 -10.1349 2.00000
23 -9.9331 2.00000
24 -9.8613 2.00000
25 -9.4298 2.00000
26 -9.4148 2.00000
27 -8.8444 2.00000
28 -8.6077 2.00000
29 -8.4507 2.00000
30 -7.7429 2.00000
31 -7.5532 2.00000
32 -7.3809 2.00000
33 -7.0503 2.00000
34 -6.6612 2.00000
35 -6.6178 2.00000
36 -6.1757 2.00000
37 -6.0407 2.00005
38 -5.8764 2.00355
39 -5.8635 2.00465
40 -5.8525 2.00580
41 -5.8071 2.01333
42 -5.6664 2.06676
43 -5.5687 2.00895
44 -5.5119 1.82060
45 -5.4716 1.59095
46 -5.4540 1.46826
47 -5.4237 1.23127
48 -5.4098 1.11529
49 -5.3693 0.77552
50 -5.3605 0.70389
51 -5.3500 0.62084
52 -5.3375 0.52691
53 -5.3281 0.45944
54 -5.3250 0.43871
55 -5.3094 0.33733
56 -5.3053 0.31245
57 -5.2887 0.22065
58 -5.2807 0.18117
59 -5.2558 0.07932
60 -5.2533 0.07080
61 -5.0987 -0.05643
62 -4.7409 -0.00004
63 -4.7339 -0.00003
64 -4.6865 -0.00001
65 -4.6537 -0.00000
66 -4.3668 -0.00000
67 -4.3022 -0.00000
68 -4.2846 -0.00000
69 -3.9798 -0.00000
70 -3.3069 -0.00000
71 -3.1132 -0.00000
72 -3.0004 -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
-25.743 0.060 0.010 -0.050 -0.001 7.952 -0.029 -0.005
0.060 -25.742 -0.028 -0.009 0.050 -0.029 7.951 0.014
0.010 -0.028 -25.798 0.037 0.051 -0.005 0.014 7.978
-0.050 -0.009 0.037 -25.822 0.064 0.024 0.004 -0.018
-0.001 0.050 0.051 0.064 -25.737 0.000 -0.024 -0.025
7.952 -0.029 -0.005 0.024 0.000 2.238 0.011 0.001
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 106.82377 -198.91231 195.62225 98.41617 -148.30469 -119.77600
Hartree 1527.53977 898.59570 1656.78458 -19.67223 -218.31151 -105.38436
E(xc) -350.03644 -348.86460 -351.13378 -0.17023 -0.47369 -0.23583
Local -2700.33253 -1542.06964 -2903.90918 43.69581 476.23861 256.89213
n-local -22.75647 -23.93960 -9.22109 -3.78223 -2.93135 5.42835
augment 191.79948 190.81441 191.42514 -0.93536 -1.04020 -0.26786
Kinetic 1234.35842 1223.19071 1214.76124 -11.47070 -4.63401 4.84541
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.4961313 210.9225360 6.4370170 106.0812196 100.5431613 41.5018368
in kB -0.2355231 100.1289794 3.0557756 50.3587927 47.7297700 19.7017191
external PRESSURE = 34.3164107 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.402E+02 -.235E+03 0.687E+02 -.459E+02 0.240E+03 -.750E+02 0.605E+01 -.636E+01 0.681E+01 0.376E-02 -.181E-02 0.655E-02
0.145E+03 0.372E+02 -.100E+03 -.179E+03 -.373E+02 0.122E+03 0.420E+02 0.592E-01 -.261E+02 0.367E-02 -.128E-02 0.480E-03
0.880E+01 0.576E+00 0.164E+01 -.758E+01 0.176E+01 -.267E+01 0.454E+00 0.804E+00 -.370E+00 -.139E-02 0.213E-02 -.129E-02
0.505E+01 0.674E+01 -.645E+01 -.475E+01 -.703E+01 0.550E+01 0.177E+00 -.139E+00 -.639E+00 -.362E-03 -.926E-03 -.504E-04
0.137E+01 -.596E+01 -.878E+01 -.159E+01 0.599E+01 0.840E+01 -.859E-02 0.109E-01 -.343E-01 -.370E-03 0.647E-03 -.345E-03
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0.148E+02 -.125E+02 0.611E+01 -.131E+02 0.114E+02 -.565E+01 0.665E+00 -.378E+00 0.176E+00 0.570E-03 -.192E-03 0.407E-03
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0.736E+01 0.845E+01 -.225E+02 -.134E+02 0.157E+01 0.257E+02 0.767E+01 -.129E+02 -.418E+01 -.203E-02 -.819E-03 0.570E-03
0.990E+02 0.293E+03 0.884E+02 -.298E+03 -.812E+03 -.282E+03 0.471E+01 0.116E+02 0.489E+01 0.383E-04 -.277E-02 -.810E-03
0.130E+02 0.106E+02 -.824E+01 -.128E+02 -.108E+02 0.849E+01 -.370E+00 0.327E+00 -.330E+00 -.296E-03 -.384E-03 0.162E-02
-.318E+02 0.114E+03 -.170E+02 0.339E+02 -.121E+03 0.167E+02 -.211E+01 0.759E+01 0.670E+00 0.178E-02 0.279E-02 0.127E-02
-.508E+00 0.644E+01 0.225E+02 0.593E+01 -.821E+01 -.210E+02 -.792E+01 0.257E+01 -.238E+01 0.543E-03 0.435E-04 0.117E-02
-.140E+03 0.130E+02 0.904E+02 0.150E+03 -.938E+01 -.982E+02 -.167E+02 -.484E+01 0.121E+02 0.781E-03 -.206E-02 0.189E-02
0.466E+01 -.107E+02 0.672E+01 -.662E+01 0.132E+02 -.778E+01 0.263E+01 -.353E+01 0.147E+01 -.119E-02 0.123E-02 -.192E-02
0.127E+02 -.443E+02 0.120E+02 -.539E+01 0.460E+02 -.108E+02 -.856E+01 -.217E+01 -.106E+01 0.158E-02 -.698E-03 0.279E-02
-----------------------------------------------------------------------------------------------
-.106E+02 0.368E+02 0.354E+02 -.320E-13 -.199E-12 -.172E-12 0.106E+02 -.368E+02 -.354E+02 0.143E-01 -.573E-02 -.362E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.73600 7.41664 7.85737 0.387122 -1.183946 0.523011
12.68782 1.45361 8.14407 7.938835 -0.047797 -4.848463
3.22177 4.61246 3.68461 1.674748 3.146538 -1.398940
2.34580 13.40774 3.86179 0.476478 -0.434783 -1.596457
2.25290 6.34506 10.28053 -0.235664 0.038929 -0.413966
2.55010 0.55453 9.97794 -1.647935 2.909165 0.927508
7.14992 4.59969 12.43243 1.841974 3.612754 -2.390729
2.17474 14.32337 1.94537 1.251767 -2.352367 0.754352
10.78644 3.84335 3.51840 2.625673 -0.828888 0.804863
5.17222 14.65630 0.78275 0.328895 1.142894 -0.263211
5.73584 14.38351 4.87501 -3.170597 1.426463 -2.644336
-0.05689 15.08153 7.19295 -1.156511 1.315536 0.432141
6.47957 1.60238 4.05813 -3.036548 -1.082608 -0.943919
2.67703 13.21973 2.45564 -1.612963 2.816384 0.822545
6.12004 4.53011 1.85845 0.799638 0.978515 -1.031863
12.31363 5.72090 1.84114 2.047147 3.554178 -1.739574
7.08767 9.27884 14.64215 -0.004901 -0.195514 0.093778
1.11116 4.47508 6.07623 -0.066085 0.872621 0.552118
6.99263 6.36915 1.04365 -0.685185 -1.195090 0.567489
7.08919 1.82389 4.24510 3.118578 1.186217 0.926016
9.12753 7.17562 9.16113 -0.539909 -0.598548 -0.471581
4.99046 14.73373 4.24019 3.074602 -1.509880 2.668554
12.80629 6.58867 1.41854 -2.019623 -3.600385 1.733634
14.04286 2.24656 0.62131 0.325444 1.190700 -0.428339
2.61924 4.97086 14.14113 -1.057701 -0.147304 0.124958
3.83176 5.82445 3.11208 -1.586311 -3.290706 1.497890
5.60364 12.00462 7.82810 0.016101 -0.029252 -0.009612
13.28081 9.83137 6.17642 2.356078 -1.523969 0.632392
6.30954 2.56608 0.54994 193.941686 507.533518 188.949151
7.43601 2.73206 10.52176 -0.488074 1.459447 1.672200
6.77026 3.87543 12.92421 -1.279460 -4.587642 0.316660
0.99330 6.81594 7.42922 -0.714663 0.975493 -0.995179
1.85920 1.74618 10.35419 1.650316 -2.919621 -0.968691
6.11707 2.06391 0.36291 -194.533311 -508.219146 -188.287348
4.45747 2.59459 5.40985 -0.179760 0.149578 -0.075114
8.15675 5.26145 8.36489 0.012234 1.305040 0.383839
12.67170 3.23878 4.08811 -2.492925 0.796876 -0.854250
13.79122 1.48097 7.44766 -6.783144 -1.172311 4.356080
14.68208 4.69091 14.50161 0.668703 -1.002431 0.409121
-0.02488 9.00840 6.62258 -1.244751 -0.488656 0.213270
-----------------------------------------------------------------------------------
total drift: 0.010375 0.006953 -0.004110
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = 2.2403729077 eV
energy without entropy= 2.7276165519 energy(sigma->0) = 2.40278746
d Force =-0.2044865E+03[-0.426E+03, 0.167E+02] d Energy =-0.8453240E+02-0.120E+03
d Force =-0.4617410E+03[-0.750E+03,-0.173E+03] d Ewald =-0.3521853E+03-0.110E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.320E+05 g(Stress)= 0.000E+00
retain information from N= 2 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 0.0092
eigenvalue spectrum of G is 0.0050 0.0135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1084323E+03 (-0.1169611E+03)
number of electron 98.0000017 magnetization
augmentation part 8.5354327 magnetization
free energy = -0.106191886925E+03 energy without entropy= -0.105647622352E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 2) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1631758E+02 (-0.1671837E+02)
number of electron 97.9999999 magnetization
augmentation part 8.6370822 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8775
0.8775
free energy = -0.122509466544E+03 energy without entropy= -0.122581947777E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 3) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.4919703E+00 (-0.3660040E+02)
number of electron 98.0000018 magnetization
augmentation part 9.5704902 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7699
1.2657 0.2742
free energy = -0.123001436817E+03 energy without entropy= -0.123025499774E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 4) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1031891E+02 (-0.2078529E+02)
number of electron 98.0000024 magnetization
augmentation part 8.4370486 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8207
1.8104 0.4095 0.2422
free energy = -0.112682521980E+03 energy without entropy= -0.112699164944E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 5) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.5226870E+01 (-0.2264967E+02)
number of electron 98.0000005 magnetization
augmentation part 9.2066788 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8453
2.3590 0.4179 0.4179 0.1864
free energy = -0.117909392009E+03 energy without entropy= -0.117865758700E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 6) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2538251E+01 (-0.7174091E+01)
number of electron 98.0000012 magnetization
augmentation part 8.1769466 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7956
2.6144 0.4675 0.4675 0.2460 0.1830
free energy = -0.115371140561E+03 energy without entropy= -0.115293045089E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 7) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1085165E+02 (-0.7501667E+01)
number of electron 98.0000031 magnetization
augmentation part 8.7426065 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7161
2.6142 0.5059 0.5059 0.2545 0.2545 0.1614
free energy = -0.104519493852E+03 energy without entropy= -0.104511324164E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 8) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.8296758E+01 (-0.3578744E+01)
number of electron 98.0000009 magnetization
augmentation part 8.8248212 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6793
2.6157 0.7494 0.4306 0.4306 0.1931 0.1677 0.1677
free energy = -0.962227359273E+02 energy without entropy= -0.961111132857E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 9) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1038593E+01 (-0.2496484E+01)
number of electron 98.0000020 magnetization
augmentation part 8.7449277 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6321
2.6118 0.8545 0.4524 0.4524 0.2009 0.2009 0.1419 0.1419
free energy = -0.972613292931E+02 energy without entropy= -0.974205984798E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 10) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.9970467E+00 (-0.2337134E+01)
number of electron 98.0000019 magnetization
augmentation part 8.5814391 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5941
2.5979 0.9486 0.4656 0.4656 0.2353 0.2353 0.1575 0.1575 0.0834
free energy = -0.962642825591E+02 energy without entropy= -0.962191907371E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 11) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1771417E+01 (-0.2811857E+01)
number of electron 98.0000022 magnetization
augmentation part 8.6670763 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5637
2.5939 0.9848 0.4589 0.4589 0.3884 0.1834 0.1834 0.1560 0.1560 0.0729
free energy = -0.944928659600E+02 energy without entropy= -0.942930036625E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 12) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.8933060E+00 (-0.5221469E+00)
number of electron 98.0000027 magnetization
augmentation part 8.5881744 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5471
2.6031 0.9508 0.7512 0.4237 0.4237 0.1594 0.1594 0.1838 0.1725 0.1150
0.0757
free energy = -0.935995599364E+02 energy without entropy= -0.936895810257E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 13) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.4918256E+00 (-0.2300065E+00)
number of electron 98.0000016 magnetization
augmentation part 8.6844299 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5323
2.6018 0.9389 0.9389 0.4353 0.4353 0.1969 0.1969 0.1731 0.1620 0.1620
0.0732 0.0732
free energy = -0.931077342871E+02 energy without entropy= -0.927808696349E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 14) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1132128E+00 (-0.3447044E+00)
number of electron 98.0000017 magnetization
augmentation part 8.7214745 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5167
2.6077 1.0186 1.0186 0.4520 0.4520 0.2120 0.2001 0.2001 0.1404 0.1404
0.1328 0.0711 0.0711
free energy = -0.929945214419E+02 energy without entropy= -0.926531620827E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 15) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.3559919E+00 (-0.4149638E+00)
number of electron 98.0000014 magnetization
augmentation part 8.6349523 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4946
2.6062 1.0081 1.0081 0.4642 0.4642 0.3507 0.1619 0.1619 0.1791 0.1791
0.1473 0.0749 0.0749 0.0432
free energy = -0.933505133839E+02 energy without entropy= -0.931769778727E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 16) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.6006219E+00 (-0.2968448E+00)
number of electron 98.0000011 magnetization
augmentation part 8.5856397 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4727
2.6154 0.9870 0.9870 0.4689 0.4689 0.4342 0.1910 0.1910 0.1613 0.1613
0.1167 0.1167 0.0780 0.0565 0.0565
free energy = -0.927498915190E+02 energy without entropy= -0.924287668334E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 17) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1298876E+00 (-0.1398466E+00)
number of electron 98.0000018 magnetization
augmentation part 8.6756096 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4884
2.6190 1.1256 0.8558 0.8558 0.4636 0.4636 0.3105 0.1875 0.1875 0.1695
0.1695 0.1203 0.1018 0.0731 0.0649 0.0463
free energy = -0.926200039426E+02 energy without entropy= -0.923005690394E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 18) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.6561009E-01 (-0.1618915E+00)
number of electron 98.0000019 magnetization
augmentation part 8.7020784 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5117
2.6120 1.5616 1.0815 0.6694 0.6694 0.4308 0.4308 0.1862 0.1862 0.1666
0.1666 0.1320 0.1320 0.0903 0.0741 0.0638 0.0464
free energy = -0.926856140291E+02 energy without entropy= -0.923160276941E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 19) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.5592569E-01 (-0.5952734E-01)
number of electron 98.0000017 magnetization
augmentation part 8.7238817 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5141
2.6052 1.7768 0.9690 0.9690 0.5990 0.4263 0.4263 0.2192 0.2041 0.2041
0.1640 0.1640 0.1265 0.1265 0.0882 0.0742 0.0641 0.0464
free energy = -0.926296883412E+02 energy without entropy= -0.921286189645E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 20) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.4997555E-01 (-0.1036041E+00)
number of electron 98.0000015 magnetization
augmentation part 8.6504285 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5044
2.6277 1.7498 0.9936 0.9494 0.7023 0.4432 0.4432 0.3385 0.1887 0.1887
0.1659 0.1659 0.1284 0.1284 0.1010 0.0838 0.0742 0.0641 0.0464
free energy = -0.926796638877E+02 energy without entropy= -0.922565163451E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 21) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.7689423E-01 (-0.6480671E-01)
number of electron 98.0000017 magnetization
augmentation part 8.6472274 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4939
2.6373 1.8637 0.9704 0.9704 0.6618 0.4447 0.4447 0.4109 0.1889 0.1889
0.1639 0.1639 0.1541 0.1254 0.1254 0.0918 0.0870 0.0741 0.0642 0.0464
free energy = -0.926027696573E+02 energy without entropy= -0.922211570138E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 22) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.1699286E-01 (-0.1142584E-01)
number of electron 98.0000018 magnetization
augmentation part 8.6697167 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4920
2.6226 2.0722 1.0053 1.0053 0.5392 0.5392 0.4363 0.4363 0.2130 0.2015
0.2015 0.1648 0.1648 0.1319 0.1319 0.1119 0.0881 0.0808 0.0739 0.0642
0.0464
free energy = -0.925857768000E+02 energy without entropy= -0.921617111578E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 23) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.3736607E-04 (-0.8270616E-02)
number of electron 98.0000016 magnetization
augmentation part 8.6780245 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5043
2.6224 2.1281 1.0731 1.0731 0.6366 0.6366 0.4513 0.4351 0.4351 0.2011
0.2011 0.1630 0.1630 0.1744 0.1274 0.1274 0.0999 0.0848 0.0642 0.0739
0.0773 0.0464
free energy = -0.925857394340E+02 energy without entropy= -0.920981924476E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 24) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.5541746E-02 (-0.6604807E-02)
number of electron 98.0000017 magnetization
augmentation part 8.6649951 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5094
2.6354 2.1757 1.1243 1.1243 0.6797 0.6797 0.5799 0.4277 0.4277 0.2668
0.1963 0.1963 0.1631 0.1631 0.1719 0.1278 0.1278 0.1007 0.0860 0.0642
0.0739 0.0773 0.0464
free energy = -0.925912811799E+02 energy without entropy= -0.921550908718E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 25) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.3981022E-03 (-0.5445157E-02)
number of electron 98.0000017 magnetization
augmentation part 8.6772156 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5093
2.6856 2.2294 1.1998 1.1998 0.6783 0.6783 0.6607 0.4312 0.4312 0.3447
0.1994 0.1994 0.1629 0.1629 0.1739 0.1279 0.1279 0.1009 0.0464 0.0642
0.0853 0.0828 0.0739 0.0765
free energy = -0.925916792820E+02 energy without entropy= -0.921483014557E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 26) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.7411584E-02 (-0.1737611E-02)
number of electron 98.0000017 magnetization
augmentation part 8.6774548 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5178
2.7200 2.3290 1.2233 1.2233 0.7851 0.7851 0.5247 0.5247 0.4318 0.4318
0.2816 0.1979 0.1979 0.1630 0.1630 0.1722 0.1275 0.1275 0.0464 0.1013
0.0642 0.0867 0.0867 0.0739 0.0773
free energy = -0.925842676985E+02 energy without entropy= -0.921295845346E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 27) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.4296487E-02 (-0.3144071E-02)
number of electron 98.0000016 magnetization
augmentation part 8.6772956 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5253
2.7418 2.3143 1.3090 1.3090 0.8292 0.8292 0.6117 0.6117 0.4307 0.4307
0.2748 0.2748 0.1992 0.1992 0.1629 0.1629 0.1737 0.1276 0.1276 0.1013
0.0464 0.0642 0.0869 0.0869 0.0739 0.0772
free energy = -0.925885641854E+02 energy without entropy= -0.921147569522E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 28) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.2162561E-02 (-0.5062713E-03)
number of electron 98.0000017 magnetization
augmentation part 8.6776520 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5498
2.7569 2.3459 1.3423 1.3423 1.0223 1.0223 0.6947 0.6947 0.4923 0.4315
0.4315 0.2892 0.2892 0.1991 0.1991 0.1629 0.1629 0.1731 0.1276 0.1276
0.1013 0.0464 0.0642 0.0869 0.0869 0.0739 0.0772
free energy = -0.925864016245E+02 energy without entropy= -0.921248667460E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 29) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1936032E-02 (-0.1868206E-03)
number of electron 98.0000017 magnetization
augmentation part 8.6745548 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5662
2.7900 2.3124 2.0782 1.1945 1.1945 0.7937 0.7937 0.6054 0.6054 0.4287
0.4287 0.3653 0.2866 0.2866 0.1991 0.1991 0.1629 0.1629 0.1731 0.1276
0.1276 0.1013 0.0464 0.0642 0.0869 0.0869 0.0739 0.0772
free energy = -0.925883376562E+02 energy without entropy= -0.921310331532E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 30) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1017505E-02 (-0.1133756E-03)
number of electron 98.0000017 magnetization
augmentation part 8.6771367 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5924
2.9686 2.5407 2.0203 1.2966 1.2966 0.8248 0.8248 0.8228 0.5649 0.5649
0.4292 0.4292 0.3288 0.2899 0.2899 0.1991 0.1991 0.1629 0.1629 0.1731
0.1276 0.1276 0.1013 0.0464 0.0642 0.0869 0.0869 0.0739 0.0772
free energy = -0.925893551612E+02 energy without entropy= -0.921304087029E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 31) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.8506358E-03 (-0.1957378E-03)
number of electron 98.0000017 magnetization
augmentation part 8.6731655 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6224
3.1601 2.8014 2.2056 1.2803 1.2803 1.0550 0.8134 0.8134 0.7407 0.5423
0.5423 0.4297 0.4297 0.2974 0.2974 0.2926 0.1991 0.1991 0.1629 0.1629
0.1731 0.1276 0.1276 0.0464 0.1013 0.0642 0.0869 0.0869 0.0739 0.0772
free energy = -0.925902057969E+02 energy without entropy= -0.921379619386E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 32) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.1397210E-03 (-0.1296429E-03)
number of electron 98.0000017 magnetization
augmentation part 8.6754100 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6442
3.6286 2.7462 2.3065 1.2961 1.2200 1.2200 0.8290 0.8290 0.8284 0.6376
0.5088 0.4862 0.4301 0.4301 0.2978 0.2978 0.2876 0.1991 0.1991 0.1629
0.1629 0.1731 0.1276 0.1276 0.0464 0.1013 0.0642 0.0869 0.0869 0.0739
0.0772
free energy = -0.925903455179E+02 energy without entropy= -0.921330828594E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 33) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.4219438E-03 (-0.2354325E-04)
number of electron 98.0000017 magnetization
augmentation part 8.6747878 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6685
4.0291 2.6579 2.2915 1.6132 1.1920 1.1920 1.1622 0.8119 0.8119 0.6124
0.6124 0.5490 0.4300 0.4300 0.4224 0.2986 0.2986 0.2889 0.1991 0.1991
0.1629 0.1629 0.1731 0.1276 0.1276 0.0464 0.1013 0.0642 0.0869 0.0869
0.0739 0.0772
free energy = -0.925907674617E+02 energy without entropy= -0.921316936349E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 34) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.2309219E-03 (-0.2260220E-04)
number of electron 98.0000017 magnetization
augmentation part 8.6747929 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6901
4.3859 2.6668 2.4486 1.8620 1.2245 1.2245 1.1756 0.8561 0.8561 0.6469
0.6469 0.5038 0.4302 0.4302 0.4498 0.3909 0.2992 0.2992 0.2887 0.1991
0.1991 0.1629 0.1629 0.1731 0.1276 0.1276 0.0464 0.1013 0.0642 0.0869
0.0869 0.0739 0.0772
free energy = -0.925909983836E+02 energy without entropy= -0.921338433231E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 35) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.1677379E-03 (-0.4403907E-05)
number of electron 98.0000017 magnetization
augmentation part 8.6744192 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7165
4.8977 2.7125 2.6194 1.8619 1.4134 1.1993 1.1993 0.8801 0.8211 0.8211
0.6009 0.6009 0.4304 0.4304 0.4504 0.4504 0.3970 0.2987 0.2987 0.2888
0.1991 0.1991 0.1629 0.1629 0.1731 0.1276 0.1276 0.0464 0.1013 0.0642
0.0869 0.0869 0.0739 0.0772
free energy = -0.925911661216E+02 energy without entropy= -0.921344453159E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 36) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.1082412E-03 (-0.4230228E-05)
number of electron 98.0000017 magnetization
augmentation part 8.6746283 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7593
5.4954 2.9776 2.6375 2.1995 1.4414 1.2092 1.2092 1.1256 0.8359 0.8359
0.6546 0.6546 0.5796 0.4303 0.4303 0.4639 0.4639 0.3550 0.2988 0.2988
0.2888 0.1991 0.1991 0.1629 0.1629 0.1731 0.1276 0.1276 0.0464 0.1013
0.0642 0.0869 0.0869 0.0739 0.0772
free energy = -0.925912743628E+02 energy without entropy= -0.921342399917E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 37) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.1064665E-03 (-0.1507622E-05)
number of electron 98.0000017 magnetization
augmentation part 8.6743842 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7843
5.8341 3.1583 2.6714 2.3043 1.4384 1.2805 1.2216 1.2216 0.8729 0.8729
0.7323 0.7323 0.5903 0.5903 0.4303 0.4303 0.4602 0.4602 0.3592 0.2988
0.2988 0.2888 0.1991 0.1991 0.1629 0.1629 0.1731 0.1276 0.1276 0.0464
0.1013 0.0642 0.0869 0.0869 0.0739 0.0772
free energy = -0.925913808293E+02 energy without entropy= -0.921342177803E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 38) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.4917836E-04 (-0.5987503E-06)
number of electron 98.0000017 magnetization
augmentation part 8.6745213 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8378
6.5080 3.4371 2.7616 2.4483 1.7910 1.5645 1.2190 1.2190 0.9480 0.8448
0.8448 0.7467 0.7467 0.6030 0.6030 0.4303 0.4303 0.4593 0.4593 0.3592
0.2988 0.2988 0.2888 0.1991 0.1991 0.1629 0.1629 0.1731 0.1276 0.1276
0.0464 0.1013 0.0642 0.0869 0.0869 0.0739 0.0772
free energy = -0.925914300077E+02 energy without entropy= -0.921338695218E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 39) ---------------------------------------
eigenvalue-minimisations : 90
total energy-change (2. order) :-0.3521152E-04 (-0.9618738E-06)
number of electron 98.0000017 magnetization
augmentation part 8.6745041 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8705
7.0171 3.7751 2.7820 2.5414 2.0420 1.4695 1.2133 1.2133 1.1517 0.8703
0.8703 0.7829 0.7829 0.6201 0.6201 0.6170 0.4303 0.4303 0.4581 0.4581
0.3593 0.2988 0.2988 0.2888 0.1991 0.1991 0.1629 0.1629 0.1731 0.1276
0.1276 0.0464 0.1013 0.0642 0.0869 0.0869 0.0739 0.0772
free energy = -0.925914652192E+02 energy without entropy= -0.921340280050E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 40) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.1407938E-04 (-0.1780625E-06)
number of electron 98.0000017 magnetization
augmentation part 8.6744945 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8911
7.1776 4.0837 2.7622 2.6161 2.2070 1.3761 1.3761 1.2176 1.2176 0.8466
0.8466 0.8128 0.8128 0.8068 0.6832 0.5999 0.5999 0.4303 0.4303 0.4582
0.4582 0.3592 0.2988 0.2988 0.2888 0.1991 0.1991 0.1629 0.1629 0.1731
0.1276 0.1276 0.0464 0.1013 0.0642 0.0869 0.0869 0.0739 0.0772
free energy = -0.925914792986E+02 energy without entropy= -0.921342028287E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 41) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.6917451E-05 (-0.1533440E-06)
number of electron 98.0000017 magnetization
augmentation part 8.6744945 magnetization
free energy = -0.925914862160E+02 energy without entropy= -0.921341644814E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201 0.7089 0.6991
(the norm of the test charge is 1.0000)
1-111.9297 2 -82.3052 3 -41.0902 4 -41.8400 5 -41.4747
6 -41.4952 7 -44.1257 8 -42.0501 9 -40.9751 10 -42.2379
11 -40.7613 12 -41.9209 13 -41.7890 14 -42.1366 15 -41.9838
16 -40.5779 17 -41.1859 18 -41.4314 19 -41.1522 20 -41.7548
21 -41.4541 22 -40.7307 23 -40.5617 24 -40.9334 25 -41.0005
26 -41.1421 27 -40.9834 28 -41.0548 29 -73.2492 30 -74.9275
31 -74.1122 32 -74.8087 33 -62.1522 34 -59.7508 35 -62.5234
36 -61.3287 37 -62.6056 38 -62.0382 39 -62.6684 40 -62.4471
E-fermi : -5.4526 XC(G=0): -2.4411 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.4189 2.00000
2 -26.4087 2.00000
3 -26.3833 2.00000
4 -26.2869 2.00000
5 -26.2041 2.00000
6 -26.1669 2.00000
7 -20.4094 2.00000
8 -19.4984 2.00000
9 -17.0043 2.00000
10 -16.9977 2.00000
11 -14.7556 2.00000
12 -14.6217 2.00000
13 -13.9831 2.00000
14 -13.9272 2.00000
15 -13.7498 2.00000
16 -13.7332 2.00000
17 -13.7263 2.00000
18 -10.6723 2.00000
19 -10.6000 2.00000
20 -10.3990 2.00000
21 -10.1919 2.00000
22 -9.9911 2.00000
23 -9.9126 2.00000
24 -9.4701 2.00000
25 -8.8471 2.00000
26 -8.6422 2.00000
27 -8.4545 2.00000
28 -7.9032 2.00000
29 -7.6902 2.00000
30 -7.6124 2.00000
31 -7.4346 2.00000
32 -7.1089 2.00000
33 -6.9666 2.00000
34 -6.7330 2.00000
35 -6.6958 2.00000
36 -6.1693 2.00000
37 -6.1007 2.00005
38 -6.0221 2.00043
39 -5.9147 2.00517
40 -5.9035 2.00646
41 -5.8620 2.01368
42 -5.6958 2.07089
43 -5.6165 1.98986
44 -5.5674 1.81623
45 -5.5276 1.58814
46 -5.5225 1.55374
47 -5.4909 1.31777
48 -5.4653 1.10737
49 -5.4251 0.77017
50 -5.4171 0.70511
51 -5.4078 0.63118
52 -5.3948 0.53280
53 -5.3836 0.45289
54 -5.3797 0.42630
55 -5.3648 0.33090
56 -5.3607 0.30611
57 -5.3377 0.18359
58 -5.3363 0.17698
59 -5.3115 0.07663
60 -5.2926 0.01998
61 -5.1539 -0.05590
62 -5.0862 -0.02649
63 -4.7914 -0.00003
64 -4.7119 -0.00000
65 -4.6814 -0.00000
66 -4.4130 -0.00000
67 -4.3564 -0.00000
68 -4.3363 -0.00000
69 -3.9397 -0.00000
70 -3.3237 -0.00000
71 -3.1647 -0.00000
72 -3.0504 -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
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0.060 -25.789 -0.028 -0.009 0.049 -0.029 7.977 0.014
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 75.34164 -421.11638 164.06686 9.21052 -221.76537 -149.44702
Hartree 1470.19703 859.79656 1598.15863 -10.52777 -199.57830 -97.19215
E(xc) -341.93747 -340.68166 -342.97313 -0.17441 -0.47568 -0.27302
Local -2625.22406 -1519.06463 -2824.37215 22.97740 433.72746 241.16540
n-local -1.54604 6.46646 12.21857 0.35171 1.32773 7.12040
augment 189.82014 190.16283 189.35497 -0.31935 -0.50952 -0.09051
Kinetic 1183.39694 1159.42218 1162.81134 -16.79466 -11.23966 2.66986
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -37.8439645 -52.9067754 -28.6270541 4.7234373 1.4866697 3.9529496
in kB -17.9652569 -25.1158625 -13.5898125 2.2423064 0.7057506 1.8765411
external PRESSURE = -18.8903106 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.402E+02 -.235E+03 0.685E+02 -.459E+02 0.240E+03 -.748E+02 0.607E+01 -.637E+01 0.679E+01 0.138E-02 -.318E-02 -.388E-03
0.145E+03 0.372E+02 -.101E+03 -.179E+03 -.373E+02 0.122E+03 0.420E+02 0.626E-01 -.261E+02 0.179E-02 0.650E-03 0.382E-04
0.889E+01 0.709E+00 0.161E+01 -.766E+01 0.163E+01 -.266E+01 0.457E+00 0.817E+00 -.367E+00 -.158E-03 -.643E-04 -.204E-03
0.504E+01 0.670E+01 -.648E+01 -.474E+01 -.700E+01 0.553E+01 0.177E+00 -.140E+00 -.643E+00 -.165E-03 0.139E-03 -.238E-03
0.136E+01 -.594E+01 -.878E+01 -.159E+01 0.596E+01 0.841E+01 -.888E-02 0.112E-01 -.347E-01 -.522E-04 -.323E-03 0.332E-03
-.134E+02 0.310E+02 0.374E+01 0.130E+02 -.302E+02 -.348E+01 -.124E+01 0.213E+01 0.669E+00 -.119E-02 0.184E-02 0.740E-03
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0.945E+01 -.155E+01 0.865E+01 -.864E+01 0.187E+00 -.829E+01 0.484E+00 -.977E+00 0.367E+00 -.570E-04 0.841E-04 -.145E-03
0.113E+02 -.319E+01 0.716E+01 -.926E+01 0.255E+01 -.655E+01 0.637E+00 -.188E+00 0.199E+00 0.359E-03 -.624E-04 0.230E-04
0.429E+01 0.219E+02 0.817E+00 -.390E+01 -.206E+02 -.123E+01 0.436E-01 0.219E+00 -.346E-01 -.209E-03 0.141E-03 -.117E-03
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-.156E+02 0.246E+02 0.604E+01 0.149E+02 -.237E+02 -.576E+01 -.442E+00 0.460E+00 0.155E+00 0.118E-03 0.265E-03 0.251E-03
0.105E+02 0.140E+02 0.510E+01 -.189E+02 -.170E+02 -.776E+01 0.552E+01 0.206E+01 0.177E+01 0.511E-04 0.850E-04 -.191E-03
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0.133E+00 0.318E+01 0.557E+01 -.203E+00 -.238E+01 -.507E+01 0.180E-02 0.747E-01 0.522E-01 -.128E-03 -.361E-03 -.641E-04
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-.438E+02 -.990E+01 -.393E+02 0.443E+02 0.922E+01 0.398E+02 -.106E+01 0.731E-01 -.986E+00 0.730E-04 -.121E-03 -.639E-04
0.104E+02 0.782E+01 0.829E+01 -.909E+01 -.849E+01 -.717E+01 0.179E+01 -.829E+00 0.154E+01 -.159E-03 0.158E-03 -.269E-03
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0.255E+01 0.109E+02 0.108E+01 -.227E+01 -.992E+01 -.146E+01 0.489E-01 0.172E+00 -.511E-01 0.181E-03 0.222E-03 -.473E-04
0.148E+01 -.672E+01 0.377E+00 -.237E+01 0.658E+01 -.270E+00 -.167E+00 -.549E-02 0.167E-01 -.221E-03 -.171E-03 -.840E-04
0.284E+00 -.164E+02 0.633E+01 -.146E+01 0.140E+02 -.524E+01 -.414E+00 -.860E+00 0.413E+00 -.108E-03 -.101E-03 -.200E-03
0.831E+00 -.165E+01 -.168E+01 -.822E+00 0.164E+01 0.168E+01 0.725E-02 -.163E-01 -.689E-02 -.107E-03 0.546E-04 0.684E-04
0.148E+02 -.125E+02 0.612E+01 -.131E+02 0.114E+02 -.566E+01 0.669E+00 -.381E+00 0.178E+00 -.160E-03 0.481E-04 -.124E-03
-.537E+02 -.938E+02 -.648E+02 0.619E+02 0.110E+03 0.688E+02 -.114E+02 -.236E+02 -.620E+01 -.156E-03 0.195E-03 -.649E-03
-.154E+02 0.633E+02 0.193E+02 0.158E+02 -.659E+02 -.211E+02 -.847E+00 0.407E+01 0.339E+01 -.912E-03 0.660E-03 0.120E-02
0.122E+02 -.693E+00 -.234E+02 -.257E+02 -.233E+02 0.409E+02 0.123E+02 0.195E+02 -.176E+02 -.112E-02 0.102E-02 0.217E-02
-.234E+01 -.487E+01 -.161E+02 0.567E+01 0.533E+01 0.167E+02 -.405E+01 0.515E+00 -.161E+01 -.433E-03 -.151E-02 0.570E-03
0.736E+01 0.831E+01 -.226E+02 -.134E+02 0.177E+01 0.258E+02 0.771E+01 -.130E+02 -.418E+01 -.195E-03 -.936E-04 0.569E-03
0.519E+02 0.169E+03 0.448E+02 -.532E+02 -.173E+03 -.473E+02 0.370E+01 0.104E+02 0.613E+01 -.535E-03 0.307E-03 -.243E-03
0.130E+02 0.109E+02 -.802E+01 -.129E+02 -.111E+02 0.829E+01 -.313E+00 0.308E+00 -.352E+00 -.660E-03 0.165E-03 -.177E-03
-.318E+02 0.114E+03 -.172E+02 0.339E+02 -.121E+03 0.169E+02 -.208E+01 0.756E+01 0.669E+00 0.383E-03 0.887E-03 -.739E-03
-.643E+00 0.656E+01 0.225E+02 0.608E+01 -.834E+01 -.210E+02 -.795E+01 0.259E+01 -.240E+01 0.191E-03 0.189E-03 -.237E-03
-.140E+03 0.130E+02 0.905E+02 0.150E+03 -.939E+01 -.982E+02 -.166E+02 -.483E+01 0.121E+02 0.940E-03 0.460E-03 0.504E-03
0.455E+01 -.106E+02 0.675E+01 -.649E+01 0.131E+02 -.781E+01 0.261E+01 -.352E+01 0.147E+01 0.511E-03 -.177E-03 -.115E-03
0.127E+02 -.443E+02 0.120E+02 -.537E+01 0.460E+02 -.107E+02 -.858E+01 -.216E+01 -.107E+01 -.728E-03 0.530E-03 -.593E-03
-----------------------------------------------------------------------------------------------
-.174E+02 0.129E+02 0.240E+02 -.631E-13 0.114E-12 0.231E-13 0.174E+02 -.129E+02 -.240E+02 -.187E-02 0.175E-02 0.141E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.73600 7.41664 7.85737 0.384342 -1.176526 0.517131
12.68822 1.45332 8.14390 7.948072 -0.045616 -4.855739
3.22285 4.61450 3.68371 1.686490 3.156975 -1.411756
2.34611 13.40746 3.86075 0.469484 -0.441136 -1.590864
2.25275 6.34509 10.28026 -0.235903 0.038930 -0.413340
2.54903 0.55642 9.97855 -1.640185 2.897873 0.925756
7.15112 4.60204 12.43088 1.832078 3.524601 -2.212696
2.17555 14.32184 1.94586 1.295512 -2.336533 0.726867
10.78814 3.84281 3.51893 2.648419 -0.837236 0.810503
5.17243 14.65705 0.78258 0.438841 1.568721 -0.451857
5.73378 14.38444 4.87329 -3.154744 1.414865 -2.634698
-0.05764 15.08238 7.19323 -1.163094 1.325287 0.432756
6.47760 1.60167 4.05751 -2.820257 -0.990822 -0.884852
2.67598 13.22156 2.45618 -1.607970 2.805981 0.838613
6.12056 4.53075 1.85778 0.818275 0.352797 -1.374572
12.31496 5.72321 1.84001 2.038804 3.541426 -1.736200
7.08767 9.27871 14.64221 -0.009249 -0.220880 0.109747
1.11112 4.47564 6.07659 -0.068311 0.876233 0.553876
6.99219 6.36837 1.04402 -0.640320 -1.029842 0.542558
7.09122 1.82466 4.24570 2.890249 1.104440 0.875216
9.12718 7.17524 9.16082 -0.539035 -0.601474 -0.469522
4.99246 14.73275 4.24193 3.054819 -1.500381 2.657425
12.80497 6.58633 1.41966 -2.011208 -3.587132 1.728570
14.04307 2.24733 0.62103 0.325943 1.196411 -0.430684
2.61855 4.97077 14.14121 -1.058798 -0.145352 0.123309
3.83073 5.82232 3.11306 -1.588952 -3.296725 1.504452
5.60365 12.00460 7.82810 0.015262 -0.029148 -0.009581
13.28234 9.83038 6.17683 2.362265 -1.528179 0.634391
6.43554 2.89583 0.67270 -3.222262 -6.934705 -2.272270
7.43569 2.73301 10.52285 -0.487917 1.492477 1.676467
6.76943 3.87245 12.92441 -1.256806 -4.458616 -0.069960
0.99283 6.81657 7.42857 -0.715900 0.974627 -0.996280
1.86027 1.74428 10.35356 1.645117 -2.907156 -0.964642
5.99067 1.73371 0.24057 2.406485 6.228814 3.687550
4.45736 2.59469 5.40980 -0.161061 0.144202 -0.084352
8.15676 5.26230 8.36514 0.013544 1.294700 0.393075
12.67009 3.23929 4.08755 -2.517083 0.804209 -0.861639
13.79157 1.48047 7.44752 -6.786847 -1.183287 4.364022
14.68252 4.69025 14.50188 0.663656 -1.006136 0.411481
-0.02569 9.00808 6.62272 -1.251755 -0.486687 0.211740
-----------------------------------------------------------------------------------
total drift: 0.015798 0.001296 -0.001527
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -92.5914862160 eV
energy without entropy= -92.1341644814 energy(sigma->0) = -92.43904564
d Force = 0.2125021E+03[-0.561E+01, 0.431E+03] d Energy = 0.9483186E+02 0.118E+03
d Force = 0.3922743E+03[ 0.122E+03, 0.662E+03] d Ewald = 0.2852414E+03 0.107E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.262E+02 g(Stress)= 0.000E+00
retain information from N= 1 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 0.0133
eigenvalue spectrum of G is 0.0133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 1) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1862600E+03 (-0.2503781E+03)
number of electron 98.0000051 magnetization
augmentation part 9.3852803 magnetization
free energy = 0.936684945643E+02 energy without entropy= 0.939713766382E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 2) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.4780061E+02 (-0.3280120E+02)
number of electron 98.0000070 magnetization
augmentation part 9.7898022 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 3.7891
3.7891
free energy = 0.458678876537E+02 energy without entropy= 0.459155203173E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 3) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.4986976E+03 (-0.3939271E+03)
number of electron 98.0000002 magnetization
augmentation part 9.6870279 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1240
1.5381 0.7100
free energy = -0.452829695131E+03 energy without entropy= -0.452766155622E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 4) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.4560019E+03 (-0.3318823E+02)
number of electron 98.0000024 magnetization
augmentation part 9.7212040 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8292
1.6691 0.4957 0.3227
free energy = 0.317215921473E+01 energy without entropy= 0.322442244054E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 5) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2940335E+02 (-0.1372450E+02)
number of electron 98.0000023 magnetization
augmentation part 9.6664646 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7123
1.8171 0.4430 0.4430 0.1463
free energy = 0.325755055097E+02 energy without entropy= 0.327303376800E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 6) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.2139506E+02 (-0.6418137E+01)
number of electron 98.0000024 magnetization
augmentation part 9.3791236 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6362
1.8106 0.3962 0.3962 0.2890 0.2890
free energy = 0.539705609560E+02 energy without entropy= 0.540229955032E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 7) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1256586E+02 (-0.1719532E+01)
number of electron 98.0000028 magnetization
augmentation part 9.3399902 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5881
1.7095 0.4886 0.4886 0.3616 0.3616 0.1184
free energy = 0.665364168275E+02 energy without entropy= 0.665262279628E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 8) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.7363896E+01 (-0.2098437E+01)
number of electron 98.0000047 magnetization
augmentation part 9.3972384 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5486
1.5365 0.6028 0.6028 0.5899 0.2698 0.1193 0.1193
free energy = 0.739003132643E+02 energy without entropy= 0.739534760254E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 9) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.4170142E+01 (-0.3490369E+01)
number of electron 98.0000056 magnetization
augmentation part 9.0464570 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5099
1.5296 0.6097 0.6097 0.5308 0.3617 0.1697 0.1697 0.0986
free energy = 0.780704553725E+02 energy without entropy= 0.781463408247E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 10) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2253786E+01 (-0.3924536E+01)
number of electron 98.0000037 magnetization
augmentation part 9.4461310 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4537
1.5296 0.6050 0.6050 0.5301 0.3631 0.1678 0.1678 0.0997 0.0151
free energy = 0.803242413276E+02 energy without entropy= 0.804541679904E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 11) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1410557E+00 (-0.3631039E-01)
number of electron 98.0000038 magnetization
augmentation part 9.4531881 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4226
1.5196 0.5990 0.5990 0.5490 0.3531 0.1703 0.1703 0.1123 0.0997 0.0532
free energy = 0.801831856563E+02 energy without entropy= 0.803212294928E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 12) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.1390281E+00 (-0.1210740E-02)
number of electron 98.0000038 magnetization
augmentation part 9.4622718 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4070
1.5323 0.6126 0.6126 0.5096 0.3823 0.2043 0.1769 0.1769 0.0935 0.0881
0.0881
free energy = 0.803222137993E+02 energy without entropy= 0.804686568203E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 13) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.6203860E+00 (-0.3445278E+00)
number of electron 98.0000048 magnetization
augmentation part 9.5963122 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4166
1.4991 0.6657 0.6657 0.4161 0.5454 0.3593 0.2051 0.2051 0.1346 0.1346
0.1036 0.0650
free energy = 0.809425997678E+02 energy without entropy= 0.810360529200E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 14) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.7452615E-01 (-0.2656211E-01)
number of electron 98.0000047 magnetization
augmentation part 9.5995614 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4129
1.4957 0.6911 0.6911 0.5875 0.5529 0.3397 0.2320 0.2320 0.1505 0.1505
0.1048 0.0701 0.0701
free energy = 0.810171259216E+02 energy without entropy= 0.811267059353E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 15) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.8703764E+00 (-0.1421004E+00)
number of electron 98.0000046 magnetization
augmentation part 9.4973206 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4439
1.4926 0.7194 0.7194 0.6568 0.6568 0.5711 0.2841 0.2841 0.2914 0.1389
0.1389 0.1053 0.0842 0.0710
free energy = 0.801467495260E+02 energy without entropy= 0.802079250542E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 16) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.3499441E+00 (-0.1971404E+00)
number of electron 98.0000042 magnetization
augmentation part 9.3322711 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4093
1.4969 0.6794 0.6794 0.6461 0.6461 0.5629 0.3097 0.2739 0.2739 0.1382
0.1382 0.1046 0.0840 0.0712 0.0345
free energy = 0.804966936283E+02 energy without entropy= 0.804907564249E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 17) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.7810929E+00 (-0.4715487E-02)
number of electron 98.0000042 magnetization
augmentation part 9.3372693 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4929
1.4862 1.2128 1.2128 0.6911 0.6911 0.4980 0.4980 0.3430 0.3430 0.2000
0.2000 0.1282 0.1282 0.1009 0.0817 0.0718
free energy = 0.797156007748E+02 energy without entropy= 0.796806522426E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 18) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.6816730E+01 (-0.1814138E+00)
number of electron 98.0000044 magnetization
augmentation part 9.3458585 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5103
1.4845 1.4845 1.4101 0.7032 0.5936 0.5936 0.4515 0.4515 0.2968 0.2968
0.2005 0.2005 0.1270 0.1270 0.1001 0.0815 0.0719
free energy = 0.865323304628E+02 energy without entropy= 0.865071067556E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 19) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1739432E+01 (-0.1574730E+00)
number of electron 98.0000043 magnetization
augmentation part 9.3209823 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4864
1.4977 1.4977 1.4003 0.7131 0.5913 0.5913 0.4594 0.4594 0.2957 0.2957
0.1997 0.1997 0.1267 0.1267 0.0999 0.0814 0.0719 0.0487
free energy = 0.882717626649E+02 energy without entropy= 0.883993045681E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 20) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.2098272E-01 (-0.6855972E-02)
number of electron 98.0000043 magnetization
augmentation part 9.3175714 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4721
1.5162 1.5162 1.4289 0.7024 0.5832 0.5832 0.4714 0.4714 0.2979 0.2979
0.2005 0.2005 0.1270 0.1270 0.1001 0.0815 0.0719 0.0962 0.0962
free energy = 0.882927453800E+02 energy without entropy= 0.884188209962E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 21) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.3339585E+00 (-0.2506541E-01)
number of electron 98.0000044 magnetization
augmentation part 9.3461954 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4752
1.5935 1.5935 1.3864 0.7398 0.6105 0.6105 0.4905 0.4905 0.3100 0.3100
0.2008 0.1929 0.1929 0.1357 0.1357 0.1284 0.1284 0.1002 0.0815 0.0719
free energy = 0.886267038613E+02 energy without entropy= 0.887503898103E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 22) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.6423016E-01 (-0.2206314E-02)
number of electron 98.0000044 magnetization
augmentation part 9.3593211 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4678
1.5507 1.5507 1.4099 0.7230 0.5624 0.5624 0.4524 0.4524 0.3922 0.3922
0.2939 0.2939 0.2291 0.1877 0.1877 0.1271 0.1271 0.1002 0.0818 0.0719
0.0757
free energy = 0.886909340245E+02 energy without entropy= 0.887979890894E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 23) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.4396187E+00 (-0.1266110E+00)
number of electron 98.0000044 magnetization
augmentation part 9.3100931 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4804
1.5867 1.5867 1.4094 0.6760 0.7116 0.5965 0.5965 0.4947 0.4947 0.3148
0.3148 0.3449 0.2362 0.2362 0.1947 0.1947 0.1271 0.1271 0.1002 0.0817
0.0718 0.0708
free energy = 0.882513153662E+02 energy without entropy= 0.883159635112E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 24) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1659729E+00 (-0.1362542E+00)
number of electron 98.0000044 magnetization
augmentation part 9.3685204 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4892
1.5750 1.5750 1.4574 0.6853 0.6853 0.6149 0.6149 0.6250 0.4970 0.4970
0.4212 0.3103 0.3103 0.2051 0.2051 0.1974 0.1974 0.1272 0.1272 0.1002
0.0816 0.0718 0.0695
free energy = 0.880853424180E+02 energy without entropy= 0.880659005038E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 25) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1764641E+01 (-0.3527586E-01)
number of electron 98.0000046 magnetization
augmentation part 9.3308579 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5271
1.5422 1.5422 1.4085 1.1297 1.1297 0.6748 0.6748 0.7172 0.5261 0.5261
0.3807 0.3807 0.3190 0.3190 0.2014 0.2014 0.1993 0.1993 0.1272 0.1272
0.1002 0.0816 0.0718 0.0693
free energy = 0.898499838030E+02 energy without entropy= 0.899355940159E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 26) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.8413835E+01 (-0.6766876E+01)
number of electron 98.0000058 magnetization
augmentation part 9.3050002 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4995
1.4267 1.4267 1.0513 1.0513 1.1461 1.1461 0.6699 0.6699 0.4863 0.4863
0.3490 0.3490 0.3139 0.3139 0.2500 0.1942 0.1942 0.1926 0.1926 0.1272
0.1272 0.1002 0.0816 0.0718 0.0693
free energy = 0.814361488011E+02 energy without entropy= 0.815390048009E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 27) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.3202099E+01 (-0.3101752E+00)
number of electron 98.0000056 magnetization
augmentation part 9.2728206 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4911
1.4838 1.4838 1.0641 1.0641 1.1542 1.1542 0.6712 0.6712 0.5006 0.5006
0.3581 0.3581 0.3187 0.3187 0.2481 0.1944 0.1944 0.1934 0.1934 0.1272
0.1272 0.0656 0.1002 0.0816 0.0718 0.0693
free energy = 0.846382478974E+02 energy without entropy= 0.848239201368E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 28) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.9749862E+00 (-0.9611508E-02)
number of electron 98.0000057 magnetization
augmentation part 9.2713023 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4867
1.4727 1.4727 1.0795 1.0795 1.1746 1.1746 0.6700 0.6700 0.4825 0.4825
0.3731 0.3731 0.3169 0.3169 0.1805 0.2712 0.1982 0.1982 0.1932 0.1932
0.1893 0.1272 0.1272 0.1002 0.0816 0.0718 0.0693
free energy = 0.836632616695E+02 energy without entropy= 0.838506738927E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 29) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.9418532E+00 (-0.4471698E-01)
number of electron 98.0000057 magnetization
augmentation part 9.2465534 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4701
1.4765 1.4765 1.0797 1.0797 1.1740 1.1740 0.6700 0.6700 0.4819 0.4819
0.3730 0.3730 0.3168 0.3168 0.1872 0.2716 0.1983 0.1983 0.1935 0.1935
0.1862 0.1272 0.1272 0.1002 0.0816 0.0718 0.0693 0.0132
free energy = 0.827214084808E+02 energy without entropy= 0.828719799100E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 30) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2933004E+01 (-0.2520919E-01)
number of electron 98.0000055 magnetization
augmentation part 9.2407583 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4812
1.5073 1.5073 1.0972 1.0972 1.1737 1.1737 0.6722 0.6722 0.4892 0.4892
0.3032 0.3137 0.3137 0.3494 0.3494 0.3177 0.3177 0.2484 0.1963 0.1963
0.2106 0.1906 0.1906 0.1272 0.1272 0.1002 0.0816 0.0718 0.0693
free energy = 0.856544119840E+02 energy without entropy= 0.858063336472E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 31) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.4273762E+00 (-0.1874776E-02)
number of electron 98.0000055 magnetization
augmentation part 9.2432008 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4749
1.5195 1.5195 1.1003 1.1003 1.1751 1.1751 0.6723 0.6723 0.4912 0.4912
0.3283 0.3388 0.3388 0.3615 0.3615 0.3162 0.3162 0.2648 0.1973 0.1973
0.1922 0.1922 0.1882 0.1272 0.1272 0.1602 0.1002 0.0816 0.0718 0.0693
free energy = 0.852270358319E+02 energy without entropy= 0.853783440189E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 32) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1643471E+01 (-0.1375978E-01)
number of electron 98.0000056 magnetization
augmentation part 9.2376785 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4753
1.5187 1.5187 1.0990 1.0990 1.1744 1.1744 0.6727 0.6727 0.4967 0.4967
0.3867 0.3867 0.2980 0.2980 0.3710 0.3710 0.3167 0.3167 0.2920 0.1962
0.1962 0.2133 0.2133 0.1884 0.1884 0.1272 0.1272 0.1002 0.0816 0.0718
0.0693
free energy = 0.868705071166E+02 energy without entropy= 0.870023715074E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 33) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.7719770E+00 (-0.1421361E-01)
number of electron 98.0000054 magnetization
augmentation part 9.2561570 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5504
1.8313 1.6127 1.6127 1.0881 1.0881 1.1611 1.1611 0.6663 0.6663 0.5775
0.5775 0.4099 0.5527 0.5527 0.4103 0.4103 0.4003 0.4003 0.3190 0.3190
0.2241 0.2241 0.1959 0.1959 0.1892 0.1892 0.1272 0.1272 0.1002 0.0816
0.0718 0.0693
free energy = 0.876424840740E+02 energy without entropy= 0.877831825678E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 34) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1614873E+01 (-0.1484364E+00)
number of electron 98.0000070 magnetization
augmentation part 9.1559629 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5521
2.3854 1.5077 1.5077 1.0933 1.0933 1.1839 1.1839 0.6022 0.6022 0.6609
0.6609 0.5836 0.5836 0.4090 0.4153 0.4153 0.3898 0.3898 0.3231 0.3231
0.2228 0.2228 0.1959 0.1959 0.1892 0.1892 0.1272 0.1272 0.1002 0.0816
0.0718 0.0693 0.1120
free energy = 0.892573572072E+02 energy without entropy= 0.892035206438E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 35) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1082051E+01 (-0.1514997E-01)
number of electron 98.0000064 magnetization
augmentation part 9.1654096 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5777
3.2526 1.4310 1.4310 1.1257 1.1257 1.0227 1.0227 0.9252 0.9252 0.6151
0.6151 0.4087 0.5341 0.5341 0.3868 0.3868 0.3856 0.3856 0.3594 0.3594
0.3052 0.3052 0.2254 0.2254 0.1959 0.1959 0.1892 0.1892 0.1272 0.1272
0.1002 0.0816 0.0718 0.0693
free energy = 0.881753061677E+02 energy without entropy= 0.882608109756E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 36) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.5917645E+01 (-0.1167486E+01)
number of electron 98.0000038 magnetization
augmentation part 9.2724031 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5625
3.2580 1.4440 1.4440 1.1256 1.1256 1.0197 1.0197 0.9160 0.9160 0.6165
0.6165 0.4088 0.5369 0.5369 0.3838 0.3838 0.3864 0.3864 0.3589 0.3589
0.3061 0.3061 0.2255 0.2255 0.1959 0.1959 0.1892 0.1892 0.1272 0.1272
0.1002 0.0816 0.0718 0.0693 0.0356
free energy = 0.822576611348E+02 energy without entropy= 0.822432249384E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 37) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1839218E+00 (-0.3543022E-01)
number of electron 98.0000039 magnetization
augmentation part 9.2774653 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5537
3.1128 1.1457 1.1457 1.3272 1.3272 0.9894 0.9894 0.9702 0.9702 0.6206
0.6206 0.4089 0.5408 0.5408 0.3246 0.3246 0.3743 0.3743 0.3524 0.3524
0.3632 0.3632 0.2985 0.2985 0.2256 0.2256 0.1959 0.1959 0.1891 0.1891
0.1272 0.1272 0.1002 0.0816 0.0718 0.0693
free energy = 0.820737392982E+02 energy without entropy= 0.820960922951E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 38) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.7827459E+00 (-0.4550989E-01)
number of electron 98.0000047 magnetization
augmentation part 9.1453595 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5605
2.9946 1.7348 1.2645 1.2645 1.1072 1.1072 0.9093 0.9093 0.6534 0.6534
0.4090 0.6770 0.5014 0.5014 0.4046 0.4046 0.4586 0.4586 0.4704 0.4275
0.4275 0.3068 0.3068 0.2954 0.2954 0.2247 0.2247 0.1959 0.1959 0.1891
0.1891 0.1272 0.1272 0.1002 0.0816 0.0718 0.0693
free energy = 0.828564851674E+02 energy without entropy= 0.828662450734E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 39) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1675174E+00 (-0.1023332E+00)
number of electron 98.0000043 magnetization
augmentation part 9.2520674 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5680
3.0062 1.5731 1.5731 1.3831 1.3831 0.9153 0.9153 0.8452 0.8452 0.6675
0.6675 0.4090 0.5772 0.5772 0.5178 0.5178 0.3882 0.3882 0.4075 0.4075
0.3748 0.3748 0.3120 0.3120 0.2253 0.2253 0.2237 0.2237 0.1959 0.1959
0.1891 0.1891 0.1272 0.1272 0.1002 0.0816 0.0718 0.0693
free energy = 0.826889677637E+02 energy without entropy= 0.827554286361E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 40) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.1642190E+01 (-0.1830342E+00)
number of electron 98.0000035 magnetization
augmentation part 9.3062033 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5827
2.7798 1.7337 1.7337 1.5448 1.5448 0.9787 0.9787 0.9264 0.9264 0.6467
0.6467 0.4090 0.5677 0.5677 0.5816 0.5816 0.3574 0.3574 0.3894 0.3894
0.3967 0.3356 0.3356 0.3387 0.3387 0.2704 0.2704 0.2252 0.2252 0.1959
0.1959 0.1891 0.1891 0.1272 0.1272 0.1002 0.0816 0.0718 0.0693
free energy = 0.810467776527E+02 energy without entropy= 0.811824568908E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 41) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1192507E+01 (-0.1486274E+00)
number of electron 98.0000046 magnetization
augmentation part 9.1913012 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5761
2.7307 1.5160 1.5160 1.6581 1.6581 0.9709 0.9709 0.9217 0.9217 0.6617
0.6617 0.4090 0.5883 0.5883 0.6136 0.6136 0.5805 0.3630 0.3630 0.4023
0.4023 0.3153 0.3153 0.3518 0.3215 0.3215 0.2556 0.2556 0.2253 0.2253
0.1959 0.1959 0.1891 0.1891 0.1272 0.1272 0.1002 0.0816 0.0718 0.0693
free energy = 0.822392842396E+02 energy without entropy= 0.825951797178E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 42) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1464706E+01 (-0.1560431E+00)
number of electron 98.0000059 magnetization
augmentation part 9.0863510 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5740
2.6748 1.7774 1.7774 1.5400 1.5400 0.9760 0.9760 0.9820 0.9820 0.6641
0.6641 0.4090 0.5777 0.5777 0.5978 0.5978 0.5052 0.4134 0.4134 0.3816
0.3816 0.3894 0.3225 0.3225 0.2905 0.2905 0.2357 0.2357 0.2438 0.2243
0.2243 0.1959 0.1959 0.1891 0.1891 0.1272 0.1272 0.1002 0.0816 0.0718
0.0693
free energy = 0.837039902556E+02 energy without entropy= 0.838455957391E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 43) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.7306507E+00 (-0.5981217E-01)
number of electron 98.0000055 magnetization
augmentation part 9.1111805 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5614
2.6688 1.7855 1.7855 1.5418 1.5418 0.9770 0.9770 0.9814 0.9814 0.6656
0.6656 0.4090 0.5777 0.5777 0.5960 0.5960 0.4940 0.4141 0.4141 0.3837
0.3837 0.3876 0.3221 0.3221 0.2845 0.2845 0.2273 0.2273 0.2236 0.2236
0.1959 0.1959 0.1891 0.1891 0.1272 0.1272 0.1002 0.0816 0.0718 0.1854
0.0693 0.1276
free energy = 0.844346409760E+02 energy without entropy= 0.846656122547E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 44) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1147540E+00 (-0.1476032E-02)
number of electron 98.0000054 magnetization
augmentation part 9.1141613 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5783
2.6483 1.8819 1.8819 1.5742 1.5742 0.9772 0.9772 0.9065 0.9065 0.7783
0.7783 0.6385 0.6385 0.4090 0.5928 0.5928 0.4469 0.4469 0.4258 0.4258
0.3231 0.3231 0.3792 0.3792 0.3657 0.3557 0.3557 0.2757 0.2757 0.2666
0.2666 0.2252 0.2252 0.1959 0.1959 0.1891 0.1891 0.1272 0.1272 0.1002
0.0816 0.0718 0.0693
free energy = 0.845493950241E+02 energy without entropy= 0.847978016608E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 45) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.1788469E+01 (-0.4058580E-01)
number of electron 98.0000054 magnetization
augmentation part 9.1770521 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5747
2.6055 1.8561 1.8561 1.5954 1.5954 0.9779 0.9779 0.9671 0.9671 0.8238
0.8238 0.6325 0.6325 0.4090 0.5798 0.5798 0.4827 0.4827 0.4593 0.4119
0.4119 0.3454 0.3454 0.3228 0.3228 0.3186 0.3186 0.3264 0.3264 0.2614
0.2614 0.1959 0.1959 0.2252 0.2252 0.1891 0.1891 0.1272 0.1272 0.2107
0.1002 0.0816 0.0718 0.0693
free energy = 0.863378635603E+02 energy without entropy= 0.865897679820E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 46) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.1298504E+01 (-0.2393474E-01)
number of electron 98.0000061 magnetization
augmentation part 9.1432162 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5613
2.2112 2.2112 1.7098 1.3847 1.3847 0.9080 0.9080 1.0964 0.7642 0.7642
0.6298 0.6298 0.6555 0.6555 0.5407 0.5407 0.4468 0.4468 0.2466 0.2466
0.4265 0.3538 0.3500 0.3500 0.2987 0.2987 0.2423 0.2423 0.1892 0.1892
0.2194 0.0516 0.0516 0.0800 0.0800 0.1298 0.1298 0.1542 0.1441 0.0911
free energy = 0.876363674172E+02 energy without entropy= 0.878355527826E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 47) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.6061639E+00 (-0.3983682E-01)
number of electron 98.0000050 magnetization
augmentation part 9.2973477 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5729
2.3415 2.3415 2.0497 1.3946 1.3946 1.1185 0.9168 0.9168 0.7926 0.7926
0.6511 0.6511 0.5816 0.5816 0.5515 0.5515 0.4442 0.4442 0.4513 0.4513
0.2810 0.2810 0.3383 0.3383 0.2842 0.2842 0.1887 0.1887 0.2738 0.2419
0.2419 0.2311 0.0780 0.0780 0.0467 0.0548 0.0748 0.1399 0.1399 0.1426
0.1426
free energy = 0.870302035162E+02 energy without entropy= 0.872872314049E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 48) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1971079E+00 (-0.1996170E-01)
number of electron 98.0000046 magnetization
augmentation part 9.2833977 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5809
2.4167 2.4167 1.9674 1.4356 1.4356 0.9670 0.9670 1.0851 0.7784 0.7784
0.7420 0.7420 0.6443 0.6443 0.5310 0.5310 0.4559 0.4559 0.4189 0.4189
0.2728 0.2728 0.4080 0.4080 0.3517 0.3517 0.2904 0.2904 0.2011 0.2011
0.2264 0.2264 0.0522 0.0522 0.0781 0.0781 0.1658 0.1658 0.0875 0.1256
0.1256 0.1362
free energy = 0.872273114115E+02 energy without entropy= 0.874693849713E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 49) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.4936537E+00 (-0.4106906E-02)
number of electron 98.0000046 magnetization
augmentation part 9.2766639 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6021
2.4843 2.4843 2.0026 1.6369 1.6369 1.1620 0.9768 0.9768 0.8346 0.8346
0.8345 0.8345 0.6200 0.6200 0.4785 0.4785 0.5409 0.5409 0.4679 0.4679
0.5212 0.2322 0.2322 0.3869 0.3869 0.2960 0.2960 0.3386 0.3386 0.0142
0.2162 0.2162 0.0474 0.0772 0.0772 0.0993 0.0993 0.2185 0.2185 0.1888
0.1888 0.1490 0.1371
free energy = 0.877209650747E+02 energy without entropy= 0.879909671957E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 50) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2549212E+00 (-0.8437743E-03)
number of electron 98.0000046 magnetization
augmentation part 9.2765382 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5993
2.5011 2.5011 1.9719 1.6686 1.6686 1.2098 0.9968 0.9968 0.8156 0.8156
0.8669 0.8669 0.4751 0.4751 0.6156 0.6156 0.4779 0.4779 0.5381 0.5381
0.5239 0.2227 0.2227 0.3993 0.3993 0.3247 0.3247 0.3515 0.3515 0.1972
0.1972 0.2542 0.2332 0.2332 0.0918 0.0918 0.0520 0.0520 0.0972 0.0972
0.0974 0.1472 0.1472 0.1685
free energy = 0.879758862585E+02 energy without entropy= 0.882634748424E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 51) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.4119783E+00 (-0.1058032E-02)
number of electron 98.0000046 magnetization
augmentation part 9.2839646 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5903
2.4263 1.8325 1.4933 1.4933 1.5062 1.5062 1.2064 1.2064 0.9299 0.7551
0.7551 0.6551 0.6551 0.3724 0.3724 0.5697 0.5697 0.4478 0.4478 0.4646
0.4646 0.4095 0.3588 0.3588 0.2516 0.2516 0.2532 0.2532 0.2290 0.2290
0.2174 0.0548 0.0548 0.0539 0.0607 0.0607 0.0735 0.0735 0.1032 0.1355
free energy = 0.883878646003E+02 energy without entropy= 0.886878246054E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 52) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1586623E+01 (-0.1811484E+00)
number of electron 98.0000040 magnetization
augmentation part 9.3073105 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5963
2.4383 1.8434 1.6456 1.6456 1.5219 1.5219 0.9866 0.9866 0.9440 0.8419
0.8419 0.5228 0.5228 0.6285 0.6285 0.6502 0.6502 0.4673 0.4673 0.3015
0.3015 0.4463 0.4463 0.4367 0.3034 0.3034 0.3497 0.2615 0.2615 0.2278
0.2278 0.1667 0.1438 0.0489 0.0489 0.1000 0.0605 0.0605 0.0497 0.0731
0.0731
free energy = 0.899744874795E+02 energy without entropy= 0.902084435909E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 53) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1015900E+01 (-0.5209726E-01)
number of electron 98.0000042 magnetization
augmentation part 9.2661166 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5985
2.4489 1.8432 1.6755 1.6755 1.6216 1.6216 0.6806 0.6806 0.9633 0.9633
0.9608 0.8279 0.8279 0.5994 0.5994 0.6143 0.6143 0.4777 0.4777 0.4771
0.4771 0.4755 0.1731 0.1731 0.3023 0.3023 0.2388 0.2388 0.3497 0.2876
0.2876 0.2313 0.2313 0.1671 0.0998 0.0998 0.0480 0.0480 0.0501 0.0501
0.0779 0.0779
free energy = 0.909903879291E+02 energy without entropy= 0.912590578119E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 54) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.9470075E+00 (-0.2397698E-01)
number of electron 98.0000044 magnetization
augmentation part 9.2543657 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6135
2.3228 1.8258 1.8258 1.6801 1.6801 1.7033 1.2475 0.7314 0.7314 0.8909
0.8909 0.6728 0.6728 0.7188 0.7188 0.6461 0.6461 0.5721 0.5721 0.3047
0.3047 0.4814 0.4814 0.4581 0.4581 0.3679 0.3679 0.2286 0.2286 0.2681
0.2681 0.2462 0.2455 0.2455 0.1658 0.0521 0.0521 0.0927 0.0738 0.0738
0.0511 0.0576 0.0576
free energy = 0.919373954723E+02 energy without entropy= 0.921766048713E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 55) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.8952474E+00 (-0.1132052E+00)
number of electron 98.0000041 magnetization
augmentation part 9.2226053 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5954
2.3305 1.6855 1.6855 1.8168 1.8168 1.7021 1.2816 0.5769 0.5769 0.8941
0.8941 0.6700 0.6700 0.7072 0.7072 0.6691 0.6691 0.5805 0.5805 0.3060
0.3060 0.4873 0.4873 0.4608 0.4608 0.3786 0.3786 0.2313 0.2313 0.3002
0.2595 0.2595 0.2184 0.2184 0.1316 0.1249 0.0486 0.0486 0.0246 0.0840
0.0556 0.0556 0.0687 0.0574
free energy = 0.928326428751E+02 energy without entropy= 0.928661084523E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 56) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.6575285E-01 (-0.9925198E-02)
number of electron 98.0000040 magnetization
augmentation part 9.2303797 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5873
2.3230 2.2072 1.7074 1.7074 1.3936 1.3936 1.0597 1.0597 0.8732 0.8732
0.5557 0.5557 0.7993 0.7141 0.7141 0.4942 0.4942 0.5173 0.4060 0.4060
0.3032 0.3032 0.3957 0.3957 0.0598 0.2565 0.2365 0.1844 0.1844 0.1646
0.1646 0.1206 0.1206 0.0557 0.0557 0.0727 0.0518 0.0518 0.0297 0.0297
free energy = 0.928983957275E+02 energy without entropy= 0.929564708303E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 57) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.4187045E+00 (-0.1126161E+00)
number of electron 98.0000040 magnetization
augmentation part 9.2491371 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5746
2.3118 2.3118 1.6940 1.6940 1.3950 1.3950 1.0340 1.0340 0.8383 0.8383
0.7900 0.7900 0.7762 0.4976 0.4976 0.5725 0.5725 0.4345 0.4345 0.4628
0.1715 0.3854 0.3854 0.2599 0.2599 0.1814 0.1814 0.1876 0.1876 0.1806
0.1806 0.1193 0.1193 0.0612 0.0612 0.0089 0.0771 0.0221 0.0529 0.0529
0.0461
free energy = 0.933171002119E+02 energy without entropy= 0.935875653650E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 58) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.6510025E-01 (-0.9951363E-03)
number of electron 98.0000039 magnetization
augmentation part 9.2512827 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5750
2.3544 2.3544 1.6547 1.6547 1.4342 1.4342 1.0338 1.0338 0.8497 0.8497
0.3646 0.7960 0.7960 0.7590 0.6174 0.6174 0.4284 0.4284 0.4482 0.4482
0.4586 0.3473 0.3473 0.4031 0.3524 0.3203 0.0995 0.0995 0.1607 0.1607
0.1755 0.1755 0.1682 0.1682 0.0007 0.0241 0.0241 0.0342 0.0536 0.0536
0.0730 0.0928
free energy = 0.932519999658E+02 energy without entropy= 0.935069327235E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 59) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.3047809E+00 (-0.6281947E-01)
number of electron 98.0000037 magnetization
augmentation part 9.2487248 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5828
2.3098 2.3098 1.6687 1.6687 1.4008 1.4008 0.6506 0.9665 0.9665 0.9078
0.9078 0.8428 0.8428 0.7745 0.5791 0.5791 0.4647 0.4647 0.4969 0.4969
0.5431 0.2008 0.4301 0.4301 0.3658 0.3157 0.3157 0.2805 0.1814 0.1814
0.1516 0.1516 0.1725 0.1725 0.0795 0.0795 0.0631 0.0631 0.0396 0.0396
0.0262 0.0413 0.0349
free energy = 0.929472190859E+02 energy without entropy= 0.930389231861E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 60) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.5068366E+00 (-0.5793890E+00)
number of electron 98.0000044 magnetization
augmentation part 9.2495988 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5772
2.2821 2.2821 1.6764 1.6764 1.3849 1.3849 1.0136 1.0136 0.8714 0.8714
0.4959 0.4959 0.6958 0.6958 0.8131 0.8131 0.7665 0.5051 0.5051 0.5530
0.3511 0.3511 0.4392 0.4392 0.4181 0.3296 0.3296 0.2528 0.2528 0.1894
0.1894 0.1694 0.1694 0.0727 0.0727 0.1244 0.1244 0.0850 0.0699 0.0398
0.0398 0.0246 0.0246 0.0396
free energy = 0.934540557002E+02 energy without entropy= 0.937333218675E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 61) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1218901E-01 (-0.4888028E-02)
number of electron 98.0000044 magnetization
augmentation part 9.2701911 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6070
2.1635 2.1635 2.0545 1.3372 1.3372 1.4016 1.4016 1.2736 1.2736 0.9354
0.9354 0.6626 0.6626 0.6803 0.6803 0.5965 0.5965 0.4966 0.4966 0.3076
0.3076 0.3486 0.3486 0.2432 0.2214 0.2214 0.1729 0.1729 0.0649 0.0649
0.1313 0.1313 0.0014 0.0803 0.0803 0.0539 0.0539 0.0324 0.0460 0.0460
free energy = 0.934662447125E+02 energy without entropy= 0.937761978739E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 62) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.7140362E-01 (-0.2207923E+00)
number of electron 98.0000052 magnetization
augmentation part 9.2298270 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6084
2.0990 2.0990 2.0540 2.1449 1.2751 1.2751 1.3372 1.2558 1.2558 0.9362
0.9362 0.8178 0.6948 0.6948 0.6547 0.6547 0.5022 0.5022 0.4833 0.3334
0.3334 0.3377 0.3377 0.2716 0.2192 0.2192 0.2024 0.2024 0.0736 0.0736
0.1254 0.1254 0.0120 0.0159 0.0159 0.1012 0.0397 0.0397 0.0633 0.0633
0.0663
free energy = 0.933948410958E+02 energy without entropy= 0.936714448773E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 63) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1668149E+00 (-0.5874047E-02)
number of electron 98.0000053 magnetization
augmentation part 9.2443294 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6247
2.1514 2.1514 2.1478 2.0574 1.3213 1.2651 1.2651 1.2394 1.2394 1.0551
1.0551 0.6521 0.6521 0.7871 0.7871 0.6216 0.6216 0.5980 0.5425 0.4588
0.4588 0.1212 0.1212 0.3206 0.3206 0.3199 0.3199 0.1506 0.1506 0.2386
0.1970 0.1970 0.1544 0.0000 0.1165 0.0281 0.0417 0.0417 0.0577 0.0577
0.0776 0.0776
free energy = 0.932280261941E+02 energy without entropy= 0.934744743290E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 64) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.7692969E-01 (-0.1108656E-01)
number of electron 98.0000053 magnetization
augmentation part 9.2333623 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6624
2.3308 2.3308 2.1420 1.9867 1.5277 1.4337 1.4337 1.2122 1.2122 0.9906
0.9906 0.8831 0.8831 0.5701 0.8398 0.8398 0.6854 0.6854 0.5840 0.5840
0.5845 0.4819 0.3872 0.3872 0.3397 0.3397 0.2477 0.2477 0.2090 0.2090
0.1415 0.1415 0.1227 0.1086 0.0954 0.0141 0.0141 0.0096 0.0697 0.0516
0.0516 0.0413 0.0413
free energy = 0.933049558817E+02 energy without entropy= 0.935441512698E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 65) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.6167370E+00 ( 0.7603847E-03)
number of electron 98.0000053 magnetization
augmentation part 9.2514962 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6733
2.3488 2.3488 2.1616 2.0721 1.5172 1.4130 1.4130 1.3809 1.3809 0.8192
1.1049 1.1049 0.8133 0.8133 0.8206 0.8206 0.6934 0.6934 0.6578 0.6578
0.5766 0.4813 0.3527 0.3527 0.3796 0.3796 0.3104 0.2499 0.2499 0.1562
0.1562 0.1729 0.1539 0.1160 0.1160 0.0009 0.0195 0.0195 0.0691 0.0691
0.0403 0.0403 0.0751 0.0506
free energy = 0.926882189235E+02 energy without entropy= 0.929696353330E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 66) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2770356E-01 (-0.3855162E-03)
number of electron 98.0000053 magnetization
augmentation part 9.2529398 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6332
2.3932 1.9654 1.9654 1.9966 1.8682 1.8682 1.2576 1.2576 0.9442 0.9442
0.8078 0.8078 0.6457 0.6457 0.4831 0.4831 0.3326 0.3326 0.4229 0.4229
0.4751 0.4562 0.4562 0.3849 0.1959 0.1959 0.2549 0.2032 0.2032 0.0545
0.1421 0.0481 0.0481 0.0226 0.0226 0.0372 0.0372 0.0554 0.1006 0.0886
free energy = 0.926605153666E+02 energy without entropy= 0.929424199206E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 67) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.6808387E+00 (-0.3527595E-01)
number of electron 98.0000053 magnetization
augmentation part 9.2221894 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6332
2.3998 2.1280 1.9057 1.9057 1.8713 1.8713 1.2660 1.2660 0.9220 0.9220
0.7680 0.7680 0.6607 0.6607 0.5177 0.5177 0.3047 0.3047 0.5780 0.4791
0.4791 0.4945 0.4338 0.4338 0.3932 0.2063 0.2063 0.2560 0.0620 0.1874
0.1874 0.1337 0.1087 0.0269 0.0269 0.0465 0.0465 0.0671 0.0671 0.0448
0.0351
free energy = 0.933413541084E+02 energy without entropy= 0.934951007567E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 68) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.3253777E-02 (-0.3162481E-02)
number of electron 98.0000054 magnetization
augmentation part 9.2095276 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6432
2.4040 2.2165 2.2165 2.1429 1.6119 1.4940 1.4940 1.3324 0.9046 0.9046
0.9487 0.9487 0.5743 0.5743 0.6092 0.5736 0.5736 0.5469 0.5469 0.5016
0.4341 0.4341 0.2965 0.2965 0.3233 0.2855 0.2855 0.2697 0.2449 0.1934
0.1934 0.1385 0.0143 0.0962 0.0962 0.0503 0.0503 0.0263 0.0263 0.0591
0.0459 0.0346
free energy = 0.933381003313E+02 energy without entropy= 0.934834884858E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 69) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.7801010E+00 (-0.4355868E-01)
number of electron 98.0000052 magnetization
augmentation part 9.2382237 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6525
2.4233 2.2506 2.2506 2.1697 1.8217 1.5545 1.5545 0.9341 0.9341 0.9082
0.9082 0.9146 0.9146 0.7829 0.6221 0.6221 0.5424 0.5424 0.2753 0.2753
0.6081 0.3974 0.3974 0.4720 0.4720 0.2343 0.2343 0.2846 0.2846 0.0704
0.2701 0.2701 0.2381 0.1321 0.0570 0.0570 0.0927 0.0927 0.0167 0.0292
0.0424 0.0424 0.0591
free energy = 0.925579993382E+02 energy without entropy= 0.928291143604E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 70) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2681003E+00 (-0.5912576E-02)
number of electron 98.0000052 magnetization
augmentation part 9.2362048 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6557
2.2643 2.1700 2.1700 1.7616 1.7616 1.6319 1.6319 1.0312 1.0312 0.8390
0.8390 0.9759 0.9759 0.8129 0.8129 0.7712 0.6768 0.6768 0.6128 0.5135
0.5135 0.5165 0.4630 0.4630 0.2423 0.2423 0.2717 0.2717 0.3214 0.2591
0.2591 0.2590 0.0626 0.1375 0.1375 0.0890 0.0890 0.0590 0.0590 0.0551
0.0467 0.0176 0.0272 0.0272
free energy = 0.922898990567E+02 energy without entropy= 0.925979459361E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 71) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.4440219E+00 (-0.1894911E-02)
number of electron 98.0000052 magnetization
augmentation part 9.2247209 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6363
2.3306 1.9187 1.9187 1.7979 1.7979 1.6342 1.2085 1.2085 1.3136 0.8651
0.8651 0.6571 0.6571 0.7235 0.7235 0.3922 0.3922 0.6530 0.6530 0.4453
0.4453 0.3816 0.3816 0.3008 0.3008 0.2408 0.2408 0.1882 0.0390 0.1523
0.1523 0.1129 0.0289 0.0289 0.0209 0.0209 0.0590 0.0590 0.0510 0.0898
free energy = 0.927339209706E+02 energy without entropy= 0.930331089349E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 72) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1023502E+01 (-0.1913405E-01)
number of electron 98.0000051 magnetization
augmentation part 9.2402650 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6307
2.3307 2.0298 2.0298 1.7781 1.7781 1.6360 1.4027 1.1958 1.1958 0.7185
0.7185 0.8070 0.8070 0.7852 0.7852 0.6382 0.2833 0.2833 0.5175 0.5175
0.4667 0.4151 0.2769 0.2769 0.3155 0.3155 0.1202 0.1202 0.2620 0.1813
0.1813 0.1881 0.1152 0.0337 0.0337 0.0769 0.0769 0.0634 0.0634 0.0136
0.0249
free energy = 0.937574233316E+02 energy without entropy= 0.940740041912E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 73) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2998549E-01 (-0.3494633E-02)
number of electron 98.0000052 magnetization
augmentation part 9.2269744 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6401
2.2824 2.0210 2.0210 1.9808 1.7178 1.7178 1.5744 1.1746 1.1746 0.8773
0.8773 0.7394 0.7394 0.6518 0.6518 0.6912 0.6286 0.6286 0.4534 0.4534
0.2407 0.2407 0.4852 0.3511 0.3511 0.4125 0.2799 0.2550 0.2550 0.1910
0.1247 0.1247 0.0842 0.0842 0.0892 0.0708 0.0708 0.0379 0.0379 0.0027
0.0143 0.0249
free energy = 0.937874088185E+02 energy without entropy= 0.940999964882E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 74) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.6342313E-02 (-0.3001551E-03)
number of electron 98.0000051 magnetization
augmentation part 9.2279828 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6498
2.2245 2.0336 2.0336 1.9761 1.6530 1.6530 1.5874 1.2036 1.2036 1.1848
0.8377 0.8377 0.6895 0.6895 0.7562 0.7562 0.3507 0.3507 0.6865 0.4895
0.4895 0.5484 0.5484 0.3068 0.3068 0.3919 0.3919 0.3072 0.2547 0.2547
0.0537 0.1338 0.1338 0.1250 0.1015 0.0888 0.0666 0.0666 0.0676 0.0336
0.0336 0.0134 0.0242
free energy = 0.937937511320E+02 energy without entropy= 0.941050524094E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 75) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2100105E-03 (-0.2072630E-03)
number of electron 98.0000051 magnetization
augmentation part 9.2235183 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6609
2.2542 2.2542 1.9706 1.9706 1.4958 1.4958 1.5158 1.5158 1.1416 1.1416
0.8944 0.8944 0.8646 0.8646 0.8480 0.8480 0.4013 0.4013 0.6994 0.6994
0.5225 0.5225 0.4911 0.2992 0.2992 0.2010 0.2010 0.4107 0.3532 0.3045
0.1820 0.1820 0.1737 0.1737 0.1019 0.1019 0.0934 0.0646 0.0646 0.0129
0.0352 0.0352 0.0244 0.0566
free energy = 0.937939611424E+02 energy without entropy= 0.940995241369E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 76) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.4119049E-01 (-0.2739363E-02)
number of electron 98.0000051 magnetization
augmentation part 9.2241924 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6315
2.5154 2.2314 1.8695 1.6101 1.6101 1.4499 1.2635 1.1259 1.1259 0.7098
0.7098 0.3328 0.3328 0.7214 0.7214 0.5021 0.5021 0.7550 0.7550 0.5269
0.5269 0.4246 0.4246 0.4361 0.4361 0.2963 0.2963 0.2745 0.1672 0.1190
0.0816 0.0816 0.0513 0.0513 0.0170 0.0315 0.0315 0.0523 0.0429 0.0457
free energy = 0.938351516306E+02 energy without entropy= 0.941439760344E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 77) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.7949035E+00 (-0.1976903E+00)
number of electron 98.0000044 magnetization
augmentation part 9.3076591 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6368
2.4592 2.2280 1.9026 1.7078 1.7078 1.2525 1.2525 1.1383 1.1383 0.7984
0.7984 0.4368 0.8347 0.8347 0.7322 0.7322 0.6416 0.6416 0.6426 0.5100
0.5100 0.2262 0.4664 0.4050 0.3169 0.3169 0.3107 0.2170 0.2170 0.1532
0.1232 0.0929 0.0313 0.0313 0.0613 0.0613 0.0557 0.0557 0.0250 0.0250
0.0163
free energy = 0.930402481327E+02 energy without entropy= 0.931091862769E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 78) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.5281942E+00 (-0.2132785E-01)
number of electron 98.0000043 magnetization
augmentation part 9.2801689 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6475
2.4227 2.2675 1.7363 1.7363 1.8369 1.3062 1.2613 1.2613 1.0447 1.0447
1.0698 1.0698 0.4415 0.7721 0.7721 0.6497 0.6497 0.7630 0.5104 0.5104
0.5226 0.5226 0.3689 0.3689 0.3890 0.2551 0.2551 0.1509 0.2980 0.1992
0.1378 0.1226 0.0844 0.0844 0.0037 0.0651 0.0651 0.0605 0.0266 0.0266
0.0218 0.0387
free energy = 0.925120539025E+02 energy without entropy= 0.925583997125E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 79) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1010847E-01 (-0.5023474E-03)
number of electron 98.0000043 magnetization
augmentation part 9.2800970 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6436
2.3974 2.2551 1.8372 1.6958 1.6958 1.3592 1.2448 1.2448 1.0905 1.0905
0.8911 0.8911 0.9030 0.9030 0.6338 0.6338 0.3149 0.3149 0.6928 0.3790
0.3790 0.5518 0.5210 0.5210 0.4748 0.4748 0.3946 0.3946 0.3061 0.2478
0.2478 0.1328 0.1224 0.0755 0.0691 0.0691 0.0594 0.0329 0.0329 0.0199
0.0199 0.0184 0.0400
free energy = 0.925221623714E+02 energy without entropy= 0.925699071891E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 80) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.4794806E-01 (-0.3933401E-03)
number of electron 98.0000043 magnetization
augmentation part 9.2797512 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6687
2.3747 2.2419 1.7159 1.7159 1.8489 1.0060 1.0060 1.3782 1.2595 1.2595
1.0535 1.0535 1.1034 1.1034 0.8352 0.8352 0.5444 0.5444 0.6677 0.6677
0.5157 0.5157 0.5212 0.5212 0.2748 0.2748 0.3636 0.3636 0.3161 0.3161
0.2461 0.2461 0.1660 0.1221 0.0851 0.0182 0.0182 0.0634 0.0634 0.0526
0.0526 0.0350 0.0350 0.0221
free energy = 0.924742143109E+02 energy without entropy= 0.925242156660E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 81) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.1146169E+00 (-0.1878644E-01)
number of electron 98.0000043 magnetization
augmentation part 9.2611481 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6651
2.1620 2.0908 2.0908 1.3488 1.3488 1.4632 1.3736 1.3247 1.3247 1.1662
1.1662 1.0994 0.7946 0.7946 0.6179 0.6179 0.6134 0.6134 0.4086 0.4086
0.6473 0.5758 0.3700 0.3700 0.4239 0.2452 0.2452 0.1824 0.1824 0.0973
0.0859 0.0859 0.0249 0.0249 0.0078 0.0652 0.0371 0.0371 0.0370 0.0301
free energy = 0.923595974216E+02 energy without entropy= 0.923785404819E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 82) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.1287748E+01 (-0.3894910E-02)
number of electron 98.0000046 magnetization
augmentation part 9.2350949 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6661
2.1637 2.0838 2.0838 1.5754 1.5754 1.2824 1.2824 1.1649 1.1649 1.1579
1.1579 1.1119 1.1119 0.6015 0.6015 0.7996 0.7996 0.4211 0.4211 0.6074
0.6074 0.5796 0.5796 0.4252 0.4252 0.2771 0.2771 0.1462 0.1462 0.1367
0.1367 0.0258 0.0258 0.0111 0.0650 0.0650 0.0659 0.0391 0.0391 0.0304
0.0373
free energy = 0.936473454482E+02 energy without entropy= 0.938299257356E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 83) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1119238E+00 (-0.5701835E-02)
number of electron 98.0000047 magnetization
augmentation part 9.2320023 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6684
2.1612 2.0722 2.0722 1.6154 1.6154 1.3346 1.3346 1.1273 1.1273 1.1979
1.1979 1.1398 1.1019 0.5030 0.5030 0.7275 0.7275 0.8065 0.8065 0.4804
0.4804 0.5740 0.5740 0.4216 0.4216 0.4926 0.2702 0.1768 0.1768 0.1518
0.1518 0.0853 0.0853 0.0699 0.0699 0.0476 0.0476 0.0164 0.0164 0.0349
0.0274 0.0274
free energy = 0.937592692203E+02 energy without entropy= 0.939907610072E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 84) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1131681E-01 (-0.3062058E-03)
number of electron 98.0000047 magnetization
augmentation part 9.2363867 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6834
2.4198 2.1629 1.8666 1.6024 1.6024 1.3772 1.3772 1.1879 1.1879 1.1679
1.1679 1.1675 0.8879 0.8879 0.9849 0.8006 0.8006 0.7009 0.7009 0.5052
0.5052 0.5930 0.5930 0.5263 0.3980 0.3980 0.4462 0.2922 0.2025 0.1602
0.1068 0.1068 0.1101 0.0510 0.0510 0.0169 0.0169 0.0665 0.0665 0.0373
0.0306 0.0306 0.0220
free energy = 0.937705860279E+02 energy without entropy= 0.940261486249E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 85) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.8274087E-01 (-0.1720015E+00)
number of electron 98.0000051 magnetization
augmentation part 9.2056044 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6882
2.4306 2.1528 1.8761 1.6164 1.6164 1.1818 1.1818 1.3110 1.3110 0.9452
0.9452 1.1478 1.1478 1.1696 1.0208 0.5044 0.5044 0.7985 0.7985 0.7122
0.7122 0.6876 0.6876 0.7056 0.5000 0.3979 0.3979 0.3866 0.2913 0.1991
0.1991 0.1198 0.1198 0.0808 0.0808 0.0189 0.0189 0.0693 0.0693 0.0159
0.0488 0.0328 0.0328 0.0361
free energy = 0.938533268947E+02 energy without entropy= 0.941525646237E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 86) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.2665494E+00 (-0.6802994E-01)
number of electron 98.0000052 magnetization
augmentation part 9.2071810 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6507
2.0485 2.0485 2.0001 2.0001 1.3439 1.3439 1.4065 0.8839 0.8839 1.0004
1.0004 1.1198 1.1198 0.9694 0.6584 0.6584 0.7253 0.5462 0.5462 0.5636
0.4212 0.4212 0.4514 0.3545 0.3545 0.2019 0.1669 0.1669 0.1227 0.0719
0.0719 0.0224 0.0224 0.0157 0.0336 0.0336 0.0298 0.0640 0.0640 0.0698
free energy = 0.935867774720E+02 energy without entropy= 0.938411724788E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 87) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1759141E+00 (-0.1654247E-01)
number of electron 98.0000051 magnetization
augmentation part 9.2099465 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6615
2.1997 2.1997 2.1316 1.9268 1.4637 1.3727 1.3727 1.2348 1.2348 0.9588
0.9588 0.9107 0.9107 0.9213 0.9213 0.7222 0.5973 0.5973 0.5455 0.5455
0.5413 0.4036 0.4036 0.4002 0.3543 0.2373 0.1513 0.1513 0.0618 0.1418
0.1205 0.0691 0.0691 0.0220 0.0220 0.0078 0.0360 0.0360 0.0633 0.0633
0.0412
free energy = 0.937626915853E+02 energy without entropy= 0.940507619661E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 88) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.3561384E-02 (-0.2739334E-03)
number of electron 98.0000051 magnetization
augmentation part 9.2113352 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6750
2.2100 2.2100 2.1850 1.9234 1.4930 1.3037 1.3037 1.3338 1.3338 0.9585
0.9585 0.8848 0.8848 1.0195 1.0195 0.6049 0.6049 0.7642 0.6675 0.6675
0.5245 0.4653 0.4653 0.3593 0.3593 0.3669 0.1627 0.1627 0.2781 0.2414
0.1241 0.0676 0.0676 0.0220 0.0220 0.0754 0.0754 0.0617 0.0349 0.0349
0.0176 0.0319
free energy = 0.937591302016E+02 energy without entropy= 0.940475593836E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 89) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.8474953E-01 (-0.1630283E-01)
number of electron 98.0000050 magnetization
augmentation part 9.2237625 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6788
2.2186 2.2186 1.9963 1.9180 1.4885 1.3241 1.3241 1.3060 1.3060 1.0474
1.0474 1.1555 1.1555 0.9430 0.9430 0.7888 0.6463 0.6463 0.5091 0.5091
0.5257 0.5257 0.5577 0.5577 0.3819 0.3819 0.2801 0.2801 0.2148 0.2148
0.1852 0.0827 0.0827 0.0480 0.0480 0.0211 0.0211 0.0244 0.0244 0.0392
0.0534 0.0731 0.0731
free energy = 0.938438797310E+02 energy without entropy= 0.941775815714E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 90) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1690055E-01 (-0.1210704E-02)
number of electron 98.0000049 magnetization
augmentation part 9.2257114 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6985
2.2327 2.2327 1.9515 1.9515 1.5956 1.5956 1.5194 1.3113 1.3113 1.1063
1.1063 1.1979 0.8869 0.8869 0.9996 0.9996 0.7404 0.7404 0.7011 0.7011
0.5370 0.5370 0.5346 0.5346 0.3794 0.3794 0.3027 0.3027 0.2372 0.2372
0.1586 0.1586 0.1569 0.0826 0.0826 0.0251 0.0251 0.0125 0.0285 0.0285
0.0458 0.0458 0.0704 0.0625
free energy = 0.938607802788E+02 energy without entropy= 0.941977601432E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 91) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.8692000E-02 (-0.7057309E-04)
number of electron 98.0000049 magnetization
augmentation part 9.2281976 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6866
2.3219 1.8664 1.8664 1.7288 1.7288 1.5505 1.5505 1.1675 1.1675 1.2609
1.2609 0.9267 0.9267 0.8945 0.8945 0.6806 0.6806 0.5083 0.5083 0.5424
0.5424 0.4370 0.4370 0.3736 0.3736 0.1885 0.1885 0.1960 0.1371 0.0136
0.0136 0.0651 0.0651 0.0882 0.0882 0.0180 0.0300 0.0537 0.0537 0.0673
free energy = 0.938694722783E+02 energy without entropy= 0.942138317210E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 92) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2965688E-02 (-0.2744570E-02)
number of electron 98.0000049 magnetization
augmentation part 9.2379213 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6907
2.3352 1.9623 1.9623 1.6414 1.6414 1.5769 1.5769 1.1512 1.1512 1.2395
1.2395 1.0155 0.9725 0.9725 0.9131 0.6432 0.6432 0.7464 0.4050 0.4050
0.5706 0.5706 0.4672 0.4672 0.4100 0.4100 0.1752 0.1752 0.1843 0.1375
0.0153 0.0153 0.0655 0.0655 0.0883 0.0883 0.0180 0.0285 0.0434 0.0674
0.0607
free energy = 0.938724379665E+02 energy without entropy= 0.942420933234E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 93) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.4711205E-02 (-0.9115740E-03)
number of electron 98.0000049 magnetization
augmentation part 9.2447903 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7106
2.5226 1.9067 1.9067 1.1955 1.1955 1.6868 1.6868 1.6214 1.6214 1.2207
1.2207 1.3107 1.0628 0.9946 0.9946 0.8174 0.6057 0.6057 0.6682 0.6682
0.4453 0.4453 0.5413 0.5413 0.4776 0.3625 0.3625 0.1543 0.1543 0.1713
0.1307 0.0648 0.0648 0.0201 0.0201 0.0805 0.0805 0.0150 0.0707 0.0512
0.0512 0.0283
free energy = 0.938771491719E+02 energy without entropy= 0.942588675400E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 94) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.2249427E-01 (-0.5532366E-02)
number of electron 98.0000050 magnetization
augmentation part 9.2415006 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7220
2.5688 1.9402 1.9402 1.7776 1.7776 1.6701 1.5876 1.4643 1.4643 1.1568
1.1568 1.1226 1.1226 0.9892 0.9892 0.5982 0.5982 0.7779 0.7779 0.7251
0.7251 0.5281 0.5281 0.3568 0.3568 0.4322 0.3738 0.3738 0.1603 0.1603
0.1707 0.1318 0.0655 0.0655 0.0205 0.0205 0.0796 0.0796 0.0156 0.0284
0.0425 0.0710 0.0550
free energy = 0.938546549059E+02 energy without entropy= 0.942256154401E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 95) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.5931461E-02 (-0.4547515E-03)
number of electron 98.0000049 magnetization
augmentation part 9.2461587 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7300
2.5358 1.8781 1.8781 1.9581 1.9581 1.4393 1.4393 1.5908 1.5908 1.0178
1.0178 1.2976 1.1551 1.0387 1.0387 0.9784 0.6230 0.6230 0.7513 0.7513
0.7182 0.4110 0.4110 0.5676 0.5676 0.4846 0.4846 0.3815 0.3815 0.1444
0.1444 0.1816 0.1257 0.0213 0.0213 0.0585 0.0585 0.0882 0.0882 0.0171
0.0294 0.0446 0.0680 0.0612
free energy = 0.938605863670E+02 energy without entropy= 0.942416361216E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 96) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.9850858E-02 (-0.4100092E-03)
number of electron 98.0000049 magnetization
augmentation part 9.2448683 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6833
2.0277 1.9143 1.9143 1.8775 1.4651 1.4651 0.8875 0.8875 1.3890 1.0519
1.0519 1.2033 1.2033 1.1199 1.1199 0.7404 0.7404 0.6614 0.5268 0.5268
0.5591 0.5591 0.5142 0.3809 0.3809 0.2113 0.1425 0.1425 0.0240 0.0240
0.1316 0.0630 0.0630 0.0805 0.0805 0.0185 0.0185 0.0437 0.0570 0.0623
free energy = 0.938704372246E+02 energy without entropy= 0.942532078605E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 97) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1764066E-01 (-0.2345006E-02)
number of electron 98.0000050 magnetization
augmentation part 9.2422844 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6847
2.4573 1.9469 1.7646 1.7646 1.4952 1.4952 1.4088 1.1519 1.1519 1.2425
1.0808 1.0808 0.6772 0.6772 0.9008 0.9008 0.7576 0.7576 0.4512 0.4512
0.6439 0.6439 0.5607 0.5607 0.5268 0.4071 0.1751 0.1263 0.1263 0.0499
0.0499 0.0676 0.0676 0.1042 0.0876 0.0876 0.0114 0.0159 0.0380 0.0441
0.0628
free energy = 0.938527965659E+02 energy without entropy= 0.942256907239E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 98) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.5672295E-02 (-0.1750133E-03)
number of electron 98.0000050 magnetization
augmentation part 9.2413868 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7133
2.7460 1.9857 1.8021 1.8021 1.5971 1.3944 1.3944 1.4730 1.4730 1.1824
1.1824 1.2213 0.8393 0.8393 1.0113 0.8401 0.7404 0.7404 0.5376 0.5376
0.6487 0.5927 0.5927 0.5352 0.3471 0.3471 0.3868 0.1624 0.1624 0.1364
0.1364 0.0105 0.0105 0.0693 0.0693 0.0177 0.0714 0.0714 0.0706 0.0706
0.0449 0.0636
free energy = 0.938584688604E+02 energy without entropy= 0.942332844405E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 99) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.3558338E-02 (-0.1660136E-04)
number of electron 98.0000050 magnetization
augmentation part 9.2434591 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7252
3.0725 1.9851 1.8166 1.8166 1.7730 1.5928 1.4324 1.4324 1.1475 1.1475
1.2652 1.2652 1.1700 0.7453 0.7453 0.8602 0.8352 0.8352 0.4930 0.4930
0.5471 0.5471 0.5912 0.5912 0.5334 0.4167 0.4167 0.4055 0.1648 0.1648
0.1736 0.1087 0.1087 0.0688 0.0688 0.0180 0.0180 0.0634 0.0634 0.0311
0.0338 0.0491 0.0761
free energy = 0.938620271989E+02 energy without entropy= 0.942412436133E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 100) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2506580E-01 (-0.3577942E-02)
number of electron 98.0000049 magnetization
augmentation part 9.2466933 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7399
3.2790 1.8878 1.8878 1.9349 1.7941 1.7941 1.1917 1.1917 1.4122 1.4122
1.2801 1.2801 1.0956 1.0956 0.9290 0.6884 0.6884 0.7998 0.7183 0.7183
0.6317 0.6317 0.5007 0.5007 0.5821 0.2725 0.2725 0.3902 0.3902 0.1861
0.1861 0.0965 0.0965 0.1279 0.1279 0.0158 0.0158 0.0399 0.0399 0.0957
0.0957 0.0452 0.0603 0.0728
free energy = 0.938870930001E+02 energy without entropy= 0.942850313417E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 101) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1067764E-01 (-0.1959477E-02)
number of electron 98.0000048 magnetization
augmentation part 9.2508741 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6976
2.7878 1.6899 1.6899 1.8588 1.8588 1.8295 1.4631 1.0638 1.0638 1.1184
1.0426 1.0426 0.9303 0.9303 0.8687 0.7078 0.7078 0.6620 0.6620 0.5742
0.5742 0.4529 0.3579 0.3579 0.2787 0.2077 0.1012 0.1012 0.1740 0.1325
0.1325 0.1189 0.0133 0.0271 0.0296 0.0481 0.0481 0.0639 0.0639 0.0693
free energy = 0.938977706440E+02 energy without entropy= 0.943083248969E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 102) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.9615079E-03 (-0.3592980E-03)
number of electron 98.0000048 magnetization
augmentation part 9.2508741 magnetization
free energy = 0.938987321519E+02 energy without entropy= 0.943042831727E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201 0.7089 0.6991
(the norm of the test charge is 1.0000)
1-111.5565 2-101.3105 3 -40.2724 4 -41.6438 5 -41.1622
6 -43.2134 7 -41.1193 8 -41.8427 9 -40.7534 10 -42.2163
11 -42.6007 12 -42.0660 13 -40.6376 14 -41.8897 15 -41.6020
16 -41.8959 17 -40.8400 18 -41.0270 19 -40.8156 20 -40.5911
21 -41.3363 22 -42.6128 23 -41.8993 24 -40.5802 25 -40.6869
26 -40.3086 27 -40.6228 28 -40.9246 29 -73.2575 30 -74.6560
31 -74.4377 32 -74.5552 33 -61.2079 34 -59.7958 35 -62.1276
36 -60.8656 37 -62.0185 38 -84.6068 39 -62.3501 40 -62.0008
E-fermi : -5.1915 XC(G=0): -2.4036 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -33.0521 2.00000
2 -29.2996 2.00000
3 -29.2858 2.00000
4 -26.0471 2.00000
5 -26.0157 2.00000
6 -25.9156 2.00000
7 -25.8532 2.00000
8 -25.8177 2.00000
9 -20.5292 2.00000
10 -17.5398 2.00000
11 -17.1247 2.00000
12 -16.7620 2.00000
13 -16.6358 2.00000
14 -15.9839 2.00000
15 -14.4623 2.00000
16 -13.7775 2.00000
17 -13.7157 2.00000
18 -13.5730 2.00000
19 -13.4625 2.00000
20 -10.8648 2.00000
21 -10.7002 2.00000
22 -10.6452 2.00000
23 -10.2735 2.00000
24 -10.2349 2.00000
25 -8.9137 2.00000
26 -8.4467 2.00000
27 -8.3363 2.00000
28 -8.0019 2.00000
29 -7.8856 2.00000
30 -7.4673 2.00000
31 -7.2747 2.00000
32 -7.1897 2.00000
33 -7.0333 2.00000
34 -6.8908 2.00000
35 -6.8120 2.00000
36 -6.0820 2.00000
37 -5.8930 2.00001
38 -5.8587 2.00003
39 -5.7325 2.00088
40 -5.6108 2.01157
41 -5.5932 2.01555
42 -5.5307 2.03744
43 -5.3775 2.03256
44 -5.3270 1.90369
45 -5.2676 1.59528
46 -5.2602 1.54515
47 -5.2225 1.25902
48 -5.2088 1.14565
49 -5.2005 1.07584
50 -5.1616 0.74986
51 -5.1514 0.66779
52 -5.1308 0.51119
53 -5.1124 0.38479
54 -5.1069 0.35018
55 -5.1010 0.31412
56 -5.0803 0.20142
57 -5.0747 0.17438
58 -5.0691 0.14935
59 -5.0198 -0.00708
60 -4.9934 -0.04824
61 -4.8481 -0.03563
62 -4.8461 -0.03478
63 -4.4969 -0.00001
64 -4.3926 -0.00000
65 -4.1728 -0.00000
66 -4.0188 -0.00000
67 -4.0019 -0.00000
68 -3.8932 -0.00000
69 -3.4701 -0.00000
70 -2.7754 -0.00000
71 -2.1439 -0.00000
72 -1.6838 -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
-25.487 0.050 0.011 -0.053 -0.002 7.814 -0.024 -0.006
0.050 -25.484 -0.030 -0.011 0.052 -0.024 7.813 0.015
0.011 -0.030 -25.542 0.031 0.053 -0.006 0.015 7.841
-0.053 -0.011 0.031 -25.569 0.055 0.026 0.005 -0.015
-0.002 0.052 0.053 0.055 -25.483 0.001 -0.025 -0.025
7.814 -0.024 -0.006 0.026 0.001 2.300 0.009 0.001
-0.024 7.813 0.015 0.005 -0.025 0.009 2.300 -0.005
-0.006 0.015 7.841 -0.015 -0.025 0.001 -0.005 2.290
0.026 0.005 -0.015 7.854 -0.026 -0.009 -0.001 0.006
0.001 -0.025 -0.025 -0.026 7.812 0.000 0.009 0.009
-0.000 -0.001 -0.001 0.002 -0.001 0.004 0.014 0.006
0.002 0.008 0.004 -0.010 0.007 -0.006 -0.023 -0.010
0.004 0.005 0.000 -0.000 0.000 0.005 0.005 0.004
-0.000 -0.000 0.006 0.005 0.000 -0.001 -0.007 0.005
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0.007 0.008 0.000 -0.000 0.001 0.009 0.008 0.006
-0.000 -0.000 0.009 0.007 0.000 -0.001 -0.011 0.009
-0.000 -0.000 -0.004 0.009 0.007 -0.011 -0.001 -0.005
total augmentation occupancy for first ion, spin component: 1
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-0.000 2.001 0.000 -0.000 -0.000 0.001 0.004 0.001 -0.001 0.002 -0.003 -0.008 -0.026 0.014 -0.007 0.019
0.000 0.000 2.001 -0.000 0.000 0.001 0.001 0.004 0.001 0.003 -0.002 -0.004 0.015 -0.063 0.034 -0.007
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0.004 0.001 0.001 -0.001 0.001 0.012 0.003 0.005 -0.010 0.003 -0.001 -0.006 0.091 -0.038 -0.114 -0.026
0.001 0.004 0.001 -0.001 0.002 0.003 0.016 0.002 -0.010 0.010 0.006 -0.007 0.130 -0.126 -0.031 -0.034
0.001 0.001 0.004 0.001 0.003 0.005 0.002 0.012 0.007 0.020 -0.006 -0.003 0.135 0.045 0.020 -0.035
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0.001 0.002 0.003 0.002 0.009 0.003 0.010 0.020 0.016 0.040 -0.007 -0.005 0.254 0.045 0.098 -0.064
-0.002 -0.003 -0.002 0.004 -0.003 -0.001 0.006 -0.006 0.013 -0.007 1.958 0.014 -0.040 -0.019 0.009 0.085
-0.003 -0.008 -0.004 0.008 -0.006 -0.006 -0.007 -0.003 0.008 -0.005 0.014 0.005 -0.082 0.061 0.059 0.025
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-0.007 0.014 -0.063 -0.001 0.009 -0.038 -0.126 0.045 0.167 0.045 -0.019 0.061 -0.503 1.485 0.804 0.136
0.020 -0.007 0.034 -0.007 -0.030 -0.114 -0.031 0.020 0.179 0.098 0.009 0.059 -0.230 0.804 1.516 0.093
0.022 0.019 -0.007 0.004 -0.016 -0.026 -0.034 -0.035 0.007 -0.064 0.085 0.025 -0.580 0.136 0.093 0.172
0.004 -0.010 0.041 0.005 -0.006 0.015 0.026 -0.006 -0.040 -0.009 -0.040 -0.016 0.138 -0.310 -0.236 -0.045
-0.013 0.004 -0.022 0.008 0.020 0.024 0.014 -0.005 -0.043 -0.017 -0.048 -0.016 0.096 -0.236 -0.325 -0.036
------------------------ aborting loop EDIFF was not reached (unconverged) ----------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The electronic self-consistency was not achieved in the given |
| number of steps (NELM). The forces and other quantities evaluated |
| might not be reliable so examine the results carefully. If you find |
| spurious results, we suggest increasing NELM, if you were close to |
| convergence or switching to a different ALGO or adjusting the |
| density mixing parameters otherwise. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 420.76350 -398.17009 315.31407 -50.56593 -204.59196 -360.54340
Hartree 1524.69015 961.51938 1690.85992 -14.41662 -198.97249 -72.63023
E(xc) -354.51441 -353.34255 -355.57546 -0.21881 -0.44666 -0.33161
Local -2658.71635 -1653.42132 -2931.09147 50.64543 426.71274 179.40367
n-local -48.72588 -19.68601 -23.63892 2.91709 -2.17099 18.35500
augment 197.77607 194.27637 195.24039 -0.46698 -0.03970 -2.33915
Kinetic 1279.20726 1208.79146 1236.62747 -20.17321 -0.31909 -18.98004
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 372.5882046 -47.9248938 139.8438582 -32.2790135 20.1718475 -257.0657505
in kB 176.8747777 -22.7508677 66.3865657 -15.3234677 9.5759635 -122.0340497
external PRESSURE = 73.5034919 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.432E+02 -.242E+03 0.724E+02 -.497E+02 0.248E+03 -.793E+02 0.584E+01 -.600E+01 0.661E+01 0.766E+00 -.113E+01 0.530E+00
0.269E+03 0.110E+02 -.176E+03 -.135E+04 0.650E+02 0.869E+03 0.541E+02 -.251E+01 -.348E+02 -.494E+00 0.217E+00 0.378E+00
0.107E+02 0.427E+01 -.795E+00 -.965E+01 -.253E+01 -.451E-02 0.935E+00 0.179E+01 -.851E+00 -.700E-01 0.132E+00 -.786E-01
0.491E+01 0.766E+01 -.803E+01 -.475E+01 -.778E+01 0.770E+01 0.167E+00 -.810E-01 -.789E+00 -.382E-01 -.568E-01 -.439E-02
0.141E+01 -.576E+01 -.869E+01 -.162E+01 0.582E+01 0.831E+01 -.150E-01 0.112E-01 -.294E-01 0.244E-02 -.366E-01 0.229E-01
-.191E+02 0.402E+02 0.650E+01 0.232E+02 -.470E+02 -.864E+01 -.293E+01 0.503E+01 0.158E+01 -.228E+00 0.376E+00 0.172E+00
-.166E+02 -.411E+02 0.843E+01 0.159E+02 0.396E+02 -.756E+01 -.101E+01 -.204E+01 0.119E+01 -.546E-02 -.826E-01 -.242E-01
0.102E+02 -.409E+01 0.117E+02 -.982E+01 0.368E+01 -.117E+02 0.747E+00 -.167E+01 0.898E+00 -.514E-01 -.149E-01 -.748E-01
0.158E+02 -.450E+01 0.855E+01 -.139E+02 0.389E+01 -.801E+01 0.104E+01 -.336E+00 0.336E+00 0.210E+00 -.648E-01 0.676E-01
0.509E+01 0.239E+02 0.618E+00 -.461E+01 -.223E+02 -.100E+01 0.829E-01 0.301E+00 -.490E-01 0.263E-01 -.104E-01 -.628E-01
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-.184E+02 0.244E+02 0.786E+01 0.182E+02 -.237E+02 -.786E+01 -.411E+00 0.305E+00 0.190E+00 -.107E-02 0.963E-02 0.658E-01
0.479E+01 0.118E+02 0.353E+01 -.404E+01 -.114E+02 -.323E+01 0.244E+01 0.942E+00 0.836E+00 0.257E+00 -.455E-02 -.222E-01
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0.114E+02 0.903E+01 -.506E+01 -.167E+02 -.184E+02 0.959E+01 0.306E+01 0.538E+01 -.261E+01 -.115E-01 -.604E-01 0.427E-01
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0.711E-01 0.368E+01 0.552E+01 -.663E-01 -.280E+01 -.504E+01 -.283E-01 0.602E-01 0.723E-01 -.100E+00 0.196E-02 0.305E-01
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-.225E+02 0.135E+01 -.577E+01 0.213E+02 -.163E+01 0.549E+01 -.251E+01 -.902E+00 -.726E+00 0.112E+00 -.266E-01 -.402E-01
-.453E+02 -.959E+01 -.405E+02 0.460E+02 0.886E+01 0.413E+02 -.108E+01 0.721E-01 -.102E+01 -.583E-01 -.843E-01 -.572E-01
0.155E+02 0.546E+01 0.128E+02 -.263E+02 -.434E+00 -.217E+02 0.525E+01 -.245E+01 0.447E+01 0.122E+00 -.125E+00 -.175E-01
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0.292E+01 0.115E+02 0.722E+00 -.251E+01 -.104E+02 -.118E+01 0.571E-01 0.193E+00 -.758E-01 -.521E-01 0.150E-01 0.958E-02
0.884E+00 -.692E+01 0.711E+00 -.186E+01 0.675E+01 -.519E+00 -.180E+00 -.149E-01 0.236E-01 -.210E-02 -.192E-01 -.559E-01
-.172E+01 -.203E+02 0.851E+01 0.802E+00 0.183E+02 -.759E+01 -.900E+00 -.183E+01 0.885E+00 -.139E-01 0.781E-01 -.493E-01
0.714E+00 -.168E+01 -.170E+01 -.723E+00 0.168E+01 0.167E+01 0.104E-01 -.842E-02 -.347E-02 0.182E-01 -.160E-01 0.313E-01
0.180E+02 -.147E+02 0.709E+01 -.163E+02 0.135E+02 -.664E+01 0.928E+00 -.541E+00 0.263E+00 -.599E-01 0.484E-02 -.259E-02
-.525E+02 -.990E+02 -.618E+02 0.602E+02 0.117E+03 0.660E+02 -.109E+02 -.250E+02 -.600E+01 0.314E+00 0.991E-01 -.333E+00
-.197E+02 0.611E+02 0.265E+02 0.201E+02 -.641E+02 -.291E+02 -.118E+01 0.411E+01 0.478E+01 0.661E-01 0.193E+00 0.102E+00
0.508E+01 -.123E+02 -.104E+02 -.118E+02 0.404E+00 0.186E+02 0.918E+01 0.145E+02 -.128E+02 0.109E+00 -.321E-01 -.296E+00
-.419E+01 -.219E+01 -.170E+02 0.830E+01 0.307E+01 0.172E+02 -.480E+01 0.263E+00 -.161E+01 -.175E+00 -.652E-01 0.232E+00
0.133E+02 -.264E+01 -.263E+02 -.228E+02 0.180E+02 0.308E+02 0.851E+01 -.139E+02 -.439E+01 0.212E-01 -.911E-01 0.150E+00
0.497E+02 0.173E+03 0.396E+02 -.509E+02 -.177E+03 -.414E+02 0.308E+01 0.978E+01 0.547E+01 0.188E+00 0.112E+00 -.285E+00
0.126E+02 0.106E+02 -.843E+01 -.129E+02 -.105E+02 0.865E+01 0.216E+00 -.682E-01 -.440E+00 0.118E+00 -.265E-02 0.125E+00
-.344E+02 0.123E+03 -.214E+02 0.359E+02 -.129E+03 0.213E+02 -.155E+01 0.752E+01 0.566E+00 0.211E+00 0.138E+00 0.882E-01
-.303E+01 0.709E+01 0.216E+02 0.105E+02 -.952E+01 -.194E+02 -.103E+02 0.332E+01 -.310E+01 -.173E+00 0.451E-01 -.310E-01
-.278E+03 0.355E+02 0.180E+03 0.131E+04 -.110E+03 -.843E+03 -.717E+01 -.308E+00 0.475E+01 -.166E+00 0.181E+00 0.136E+00
0.475E+01 -.100E+02 0.749E+01 -.681E+01 0.132E+02 -.866E+01 0.296E+01 -.416E+01 0.166E+01 -.179E+00 -.927E-01 -.478E-01
0.129E+02 -.454E+02 0.118E+02 -.414E+01 0.464E+02 -.981E+01 -.997E+01 -.154E+01 -.185E+01 -.128E+00 0.716E-01 0.271E-01
-----------------------------------------------------------------------------------------------
-.352E+02 0.115E+02 0.380E+02 0.668E-12 0.426E-13 -.343E-12 0.345E+02 -.110E+02 -.386E+02 0.736E+00 -.542E+00 0.610E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.73600 7.41664 7.85737 0.107926 -0.808539 0.247594
13.07165 1.45112 7.90965 -1026.664284 73.661711 657.869197
3.30419 4.76677 3.61562 1.861942 3.665526 -1.728429
2.36876 13.38618 3.78402 0.285792 -0.262651 -1.119700
2.24137 6.34696 10.26033 -0.227339 0.040456 -0.381662
2.46992 0.69620 10.02320 0.952537 -1.391942 -0.382269
7.23950 4.77210 12.32404 -1.746646 -3.593117 2.036322
2.23801 14.20913 1.98093 1.110653 -2.096558 0.854920
10.91587 3.80243 3.55802 3.157207 -1.007216 0.947316
5.19353 14.73244 0.76090 0.583415 1.852731 -0.493040
5.58161 14.45269 4.74620 5.307545 -2.567037 4.557390
-0.11374 15.14630 7.21410 -0.633987 0.985417 0.254986
6.34143 1.55383 4.01480 3.445064 1.378188 1.118808
2.59842 13.35691 2.49662 -1.272714 2.392715 0.253409
6.16001 4.54816 1.79170 0.905892 0.741406 -1.340847
12.41330 5.89404 1.75626 -2.280843 -4.034357 1.957108
7.08723 9.26807 14.64750 -0.008216 -0.162942 0.083098
1.10782 4.51791 6.10330 -0.125555 0.942366 0.583288
6.96127 6.31859 1.07021 -0.750964 -1.380939 0.657730
7.23077 1.87798 4.28795 -3.544202 -1.207485 -1.049144
9.10118 7.14623 9.13818 -0.385673 -0.736329 -0.309869
5.13982 14.66038 4.37011 -5.395932 2.454602 -4.542350
12.70796 6.41330 1.50304 2.285084 4.024510 -1.960233
14.05879 2.30504 0.60026 0.414016 1.326913 -0.527778
2.56749 4.96375 14.14716 -1.163951 -0.198454 0.159717
3.75409 5.66331 3.18562 -1.834828 -3.714430 1.756610
5.60439 12.00319 7.82764 0.017456 -0.031753 -0.005028
13.39628 9.75667 6.20743 2.576368 -1.780744 0.714031
6.40454 2.88600 0.68377 -2.959931 -6.951690 -2.101660
7.41216 2.80498 10.60371 -0.721530 1.378792 2.299441
6.70879 3.65731 12.92128 2.556099 2.631401 -4.851129
0.95830 6.86358 7.38052 -0.876467 1.076996 -1.108321
1.93962 1.60405 10.30703 -0.985306 1.375531 0.310194
5.98247 1.70951 0.29729 2.078585 5.870557 3.349317
4.44958 2.60165 5.40574 0.062131 0.021940 -0.095066
8.15741 5.32476 8.38409 0.150965 1.129350 0.473851
12.54869 3.27808 4.04600 -3.037328 0.938343 -0.927665
13.46416 1.42340 7.65804 1027.362896 -74.440202 -658.193500
14.71453 4.64173 14.52172 0.708563 -1.113174 0.437719
-0.08606 8.98460 6.63293 -1.314441 -0.409893 0.195642
-----------------------------------------------------------------------------------
total drift: 0.060377 0.032606 -0.032354
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = 93.8987321519 eV
energy without entropy= 94.3042831727 energy(sigma->0) = 94.03391583
d Force =-0.5006160E+03[-0.102E+04, 0.205E+02] d Energy =-0.1864902E+03-0.314E+03
d Force =-0.7915258E+03[-0.140E+04,-0.187E+03] d Ewald =-0.5196146E+03-0.272E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.144E+06 g(Stress)= 0.000E+00
retain information from N= 2 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 0.0102
eigenvalue spectrum of G is 0.0133 0.0071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1965801E+03 (-0.1798795E+03)
number of electron 98.0000004 magnetization
augmentation part 8.6431557 magnetization
free energy = -0.102682327674E+03 energy without entropy= -0.102259833633E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 2) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.7378365E+01 (-0.1171024E+02)
number of electron 98.0000007 magnetization
augmentation part 8.9055973 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.6322
2.6322
free energy = -0.110060692612E+03 energy without entropy= -0.110115481281E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 3) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.2309876E+03 (-0.1340489E+03)
number of electron 97.9999990 magnetization
augmentation part 9.2967527 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5756
2.6556 0.4956
free energy = -0.341048313309E+03 energy without entropy= -0.341044712996E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 4) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1412678E+03 (-0.3525677E+02)
number of electron 98.0000009 magnetization
augmentation part 8.6106985 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1251
2.6379 0.4225 0.3150
free energy = -0.199780508114E+03 energy without entropy= -0.199728952457E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 5) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.4370079E+02 (-0.9112228E+01)
number of electron 98.0000001 magnetization
augmentation part 9.0721932 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8970
2.6313 0.3438 0.3438 0.2689
free energy = -0.156079722756E+03 energy without entropy= -0.156184997735E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 6) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1356360E+02 (-0.3377160E+01)
number of electron 98.0000011 magnetization
augmentation part 8.6923465 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7698
2.6202 0.3981 0.3274 0.3274 0.1757
free energy = -0.142516126045E+03 energy without entropy= -0.142515082934E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 7) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.4556385E+01 (-0.6425496E+01)
number of electron 98.0000004 magnetization
augmentation part 8.6880558 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7396
2.6165 0.5431 0.5431 0.4129 0.1720 0.1501
free energy = -0.137959741075E+03 energy without entropy= -0.138003318852E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 8) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1676230E+02 (-0.1102947E+01)
number of electron 97.9999984 magnetization
augmentation part 8.8744988 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6720
2.6130 0.6158 0.6158 0.3991 0.1534 0.1534 0.1533
free energy = -0.121197444039E+03 energy without entropy= -0.121092808211E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 9) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.6723473E+01 (-0.8363981E+00)
number of electron 98.0000023 magnetization
augmentation part 8.5534068 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6609
2.6048 0.7678 0.7678 0.3743 0.3743 0.1782 0.1354 0.0850
free energy = -0.114473971217E+03 energy without entropy= -0.114384806438E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 10) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.5206226E+01 (-0.1593713E+01)
number of electron 97.9999986 magnetization
augmentation part 8.5273856 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6124
2.6024 0.7940 0.7940 0.3782 0.3782 0.2094 0.1392 0.1392 0.0765
free energy = -0.109267745299E+03 energy without entropy= -0.109246495408E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 11) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.3624619E+01 (-0.1631872E+01)
number of electron 98.0000012 magnetization
augmentation part 8.5892614 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5872
2.5967 0.8541 0.8541 0.4063 0.3281 0.3281 0.1440 0.1440 0.1420 0.0745
free energy = -0.105643126100E+03 energy without entropy= -0.105531326521E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 12) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1288635E+01 (-0.1381312E+01)
number of electron 97.9999991 magnetization
augmentation part 8.7348141 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5441
2.5933 0.8590 0.8590 0.4016 0.3440 0.3440 0.1505 0.1505 0.1439 0.0778
0.0612
free energy = -0.104354490902E+03 energy without entropy= -0.104438765063E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 13) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1340005E+01 (-0.2307834E+00)
number of electron 97.9999996 magnetization
augmentation part 8.6429042 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5415
2.5947 0.9425 0.9425 0.4236 0.3997 0.3997 0.2058 0.1734 0.1228 0.1228
0.0960 0.0741
free energy = -0.103014485477E+03 energy without entropy= -0.102928273901E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 14) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.3011852E+00 (-0.8012640E+00)
number of electron 97.9999997 magnetization
augmentation part 8.7758032 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5367
2.5942 1.0274 1.0274 0.4723 0.4723 0.3872 0.2277 0.2277 0.1381 0.1381
0.1132 0.0757 0.0757
free energy = -0.102713300303E+03 energy without entropy= -0.102543855216E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 15) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1075284E+01 (-0.1418851E+00)
number of electron 97.9999994 magnetization
augmentation part 8.8241965 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5155
2.5923 1.0516 1.0516 0.5036 0.5036 0.3608 0.2536 0.2536 0.1344 0.1344
0.1295 0.0747 0.0865 0.0865
free energy = -0.101638016466E+03 energy without entropy= -0.101373045490E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 16) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.4800646E+00 (-0.6706313E-01)
number of electron 97.9999995 magnetization
augmentation part 8.7576029 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5360
2.5905 1.2007 1.2007 0.5988 0.5988 0.4071 0.3203 0.3203 0.1564 0.1564
0.1140 0.1140 0.1078 0.0745 0.0792
free energy = -0.101157951824E+03 energy without entropy= -0.100854102909E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 17) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.9534612E+00 (-0.1145236E+00)
number of electron 97.9999998 magnetization
augmentation part 8.8123270 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5564
2.5835 1.4056 1.4056 0.6651 0.6651 0.4431 0.3735 0.3735 0.1851 0.1851
0.1352 0.1352 0.1028 0.0896 0.0804 0.0738
free energy = -0.100204490654E+03 energy without entropy= -0.999224834083E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 18) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.5083854E+00 (-0.1187732E+00)
number of electron 98.0000000 magnetization
augmentation part 8.8275624 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5321
2.5531 1.3564 1.3564 0.6379 0.6379 0.5777 0.3718 0.3718 0.2700 0.1594
0.1594 0.1253 0.1253 0.1047 0.0821 0.0821 0.0735
free energy = -0.996961052144E+02 energy without entropy= -0.993248411126E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 19) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.1456472E+00 (-0.7480333E+00)
number of electron 97.9999999 magnetization
augmentation part 8.7348810 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5255
2.5433 1.4201 1.4201 0.6351 0.6351 0.4750 0.4470 0.4470 0.2664 0.2664
0.1579 0.1579 0.1231 0.1231 0.1075 0.0807 0.0807 0.0734
free energy = -0.998417524391E+02 energy without entropy= -0.993944139555E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 20) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2424993E+00 (-0.1308717E+00)
number of electron 98.0000001 magnetization
augmentation part 8.7029729 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5137
2.5326 1.4234 1.4234 0.6441 0.6441 0.5193 0.5193 0.4343 0.2934 0.2934
0.1609 0.1483 0.1483 0.1187 0.1187 0.1018 0.0816 0.0816 0.0734
free energy = -0.995992531869E+02 energy without entropy= -0.994113435460E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 21) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.3496495E+00 (-0.6898337E-01)
number of electron 98.0000004 magnetization
augmentation part 8.7156735 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4957
2.5267 1.4227 1.4227 0.6445 0.6445 0.6156 0.4411 0.4411 0.2665 0.2540
0.2540 0.1593 0.1593 0.1244 0.1244 0.1049 0.0813 0.0813 0.0738 0.0717
free energy = -0.992496036518E+02 energy without entropy= -0.988526549010E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 22) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.8860945E-02 (-0.4838156E-01)
number of electron 98.0000002 magnetization
augmentation part 8.6778024 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4983
2.5284 1.4526 1.4526 0.7024 0.7024 0.6505 0.4906 0.4906 0.3139 0.3139
0.2970 0.1588 0.1588 0.1256 0.1256 0.1069 0.0736 0.0855 0.0820 0.0761
0.0761
free energy = -0.992407427070E+02 energy without entropy= -0.988803352011E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 23) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.2787115E+00 (-0.9466731E-01)
number of electron 98.0000000 magnetization
augmentation part 8.7066730 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5159
2.5149 1.4931 1.4931 1.0491 1.0491 0.5948 0.5948 0.3851 0.3851 0.2722
0.2344 0.1836 0.1836 0.1404 0.1404 0.1174 0.1174 0.1017 0.0809 0.0809
0.0733 0.0650
free energy = -0.995194541683E+02 energy without entropy= -0.991722010894E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 24) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.2897823E+00 (-0.1009859E+00)
number of electron 98.0000002 magnetization
augmentation part 8.7571425 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5028
2.5109 1.4578 1.4578 1.1389 1.1389 0.5958 0.5958 0.3625 0.3625 0.3368
0.1820 0.1820 0.1760 0.1760 0.1272 0.1272 0.1189 0.1189 0.0981 0.0804
0.0804 0.0732 0.0672
free energy = -0.992296718763E+02 energy without entropy= -0.988033838131E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 25) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.6233142E-01 (-0.3592894E-01)
number of electron 98.0000002 magnetization
augmentation part 8.7904920 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4997
2.5066 1.4524 1.4524 1.1583 1.1583 0.6147 0.6147 0.4202 0.3456 0.3456
0.2793 0.2793 0.1853 0.1723 0.1378 0.1378 0.1143 0.1143 0.1010 0.1010
0.0806 0.0806 0.0733 0.0659
free energy = -0.991673404586E+02 energy without entropy= -0.986740590750E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 26) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.2365920E-01 (-0.9884352E-01)
number of electron 98.0000002 magnetization
augmentation part 8.7349850 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4979
2.5180 1.4282 1.4282 1.2503 1.2503 0.6344 0.6344 0.4546 0.3935 0.3935
0.2101 0.2101 0.2228 0.2228 0.1798 0.1413 0.1413 0.1181 0.1181 0.1042
0.0917 0.0805 0.0805 0.0733 0.0664
free energy = -0.991436812545E+02 energy without entropy= -0.986928666484E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 27) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.9174587E-01 (-0.5786058E-01)
number of electron 98.0000004 magnetization
augmentation part 8.6777252 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5261
2.5109 1.4803 1.4803 1.4351 1.4351 0.7272 0.6211 0.6211 0.4253 0.4253
0.4143 0.2481 0.2481 0.2119 0.2119 0.1653 0.1420 0.1420 0.1182 0.1182
0.1035 0.0927 0.0805 0.0805 0.0733 0.0664
free energy = -0.990519353854E+02 energy without entropy= -0.986233954870E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 28) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2160200E-01 (-0.1179737E-01)
number of electron 98.0000004 magnetization
augmentation part 8.6909918 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5286
2.5247 2.1159 1.4362 1.4362 1.2032 0.7147 0.6234 0.6234 0.4831 0.4115
0.4115 0.2455 0.2455 0.2114 0.2114 0.1907 0.1686 0.1418 0.1418 0.1181
0.1181 0.1035 0.0925 0.0805 0.0805 0.0733 0.0664
free energy = -0.990735373886E+02 energy without entropy= -0.986270541498E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 29) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2459565E-02 (-0.7577069E-02)
number of electron 98.0000004 magnetization
augmentation part 8.7037655 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5289
2.5129 1.6937 1.6937 1.4335 1.4335 0.9079 0.6165 0.6165 0.4426 0.3934
0.3934 0.2961 0.2961 0.2756 0.2110 0.2110 0.1953 0.1700 0.1418 0.1418
0.1181 0.1181 0.1035 0.0926 0.0805 0.0805 0.0733 0.0664
free energy = -0.990759969535E+02 energy without entropy= -0.985851453822E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 30) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.3026826E-01 (-0.3633664E-01)
number of electron 98.0000003 magnetization
augmentation part 8.6809094 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5339
2.5721 2.1088 1.5543 1.4301 1.4301 0.6144 0.6144 0.6337 0.6337 0.4593
0.4005 0.4005 0.3985 0.2502 0.2502 0.2118 0.2118 0.1633 0.1422 0.1422
0.1182 0.1182 0.1288 0.1035 0.0926 0.0805 0.0805 0.0733 0.0664
free energy = -0.991062652098E+02 energy without entropy= -0.987263577225E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 31) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.4717294E-01 (-0.1085573E-01)
number of electron 98.0000004 magnetization
augmentation part 8.6964108 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5531
2.5986 2.3680 1.6070 1.4187 1.4187 0.8915 0.6185 0.6185 0.6468 0.6468
0.4101 0.4101 0.4156 0.2765 0.2533 0.2533 0.2115 0.2115 0.1624 0.1422
0.1422 0.1368 0.1181 0.1181 0.1035 0.0926 0.0805 0.0805 0.0733 0.0664
free energy = -0.990590922705E+02 energy without entropy= -0.985899011382E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 32) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1507075E-01 (-0.2130100E-02)
number of electron 98.0000004 magnetization
augmentation part 8.6888077 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5908
3.2149 2.5253 1.4285 1.4285 1.4213 1.4213 0.6154 0.6154 0.6841 0.6841
0.5222 0.4118 0.4118 0.4350 0.2115 0.2115 0.2530 0.2530 0.2529 0.1631
0.1422 0.1422 0.1181 0.1181 0.1331 0.1035 0.0926 0.0805 0.0805 0.0733
0.0664
free energy = -0.990741630198E+02 energy without entropy= -0.986347112835E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 33) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.3661707E-02 (-0.3974030E-02)
number of electron 98.0000004 magnetization
augmentation part 8.7026967 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5958
3.2192 2.5138 1.4321 1.4321 1.4908 1.4908 0.8607 0.6167 0.6167 0.6449
0.6449 0.4053 0.4053 0.3983 0.3983 0.2115 0.2115 0.2545 0.2545 0.2490
0.1632 0.1422 0.1422 0.1181 0.1181 0.1329 0.1035 0.0926 0.0805 0.0805
0.0733 0.0664
free energy = -0.990705013129E+02 energy without entropy= -0.985844478545E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 34) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.5278695E-02 (-0.3455411E-03)
number of electron 98.0000004 magnetization
augmentation part 8.7008064 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6163
3.3044 2.5314 1.7892 1.4302 1.4302 1.3807 0.8894 0.8894 0.7223 0.6150
0.6150 0.5723 0.4061 0.4061 0.4311 0.4311 0.2115 0.2115 0.2536 0.2536
0.2492 0.1632 0.1422 0.1422 0.1181 0.1181 0.1329 0.1035 0.0926 0.0805
0.0805 0.0733 0.0664
free energy = -0.990757800078E+02 energy without entropy= -0.985881928477E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 35) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1201505E-02 (-0.2313488E-02)
number of electron 98.0000004 magnetization
augmentation part 8.6930716 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6636
4.1120 2.4716 1.8910 1.8910 1.4309 1.4309 1.1485 0.7507 0.7507 0.6146
0.6146 0.7061 0.6060 0.4059 0.4059 0.4196 0.4196 0.2115 0.2115 0.2533
0.2533 0.2508 0.1632 0.1422 0.1422 0.1181 0.1181 0.1330 0.1035 0.0926
0.0805 0.0805 0.0733 0.0664
free energy = -0.990745785026E+02 energy without entropy= -0.986220900087E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 36) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2796732E-03 (-0.8148185E-03)
number of electron 98.0000004 magnetization
augmentation part 8.6933569 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6911
4.8425 2.4350 2.4350 1.6273 1.4290 1.4290 1.1562 0.8185 0.8185 0.7173
0.6144 0.6144 0.5548 0.5548 0.4063 0.4063 0.4166 0.4166 0.2115 0.2115
0.2534 0.2534 0.2509 0.1632 0.1422 0.1422 0.1181 0.1181 0.1330 0.1035
0.0926 0.0805 0.0805 0.0733 0.0664
free energy = -0.990748581758E+02 energy without entropy= -0.986125176088E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 37) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1245496E-02 (-0.1507807E-03)
number of electron 98.0000004 magnetization
augmentation part 8.6968101 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7030
5.0211 2.4407 2.4407 1.8048 1.4304 1.4304 1.1363 0.8205 0.8205 0.7682
0.6145 0.6145 0.6731 0.6731 0.4916 0.4063 0.4063 0.4110 0.4110 0.2115
0.2115 0.2534 0.2534 0.2509 0.1632 0.1422 0.1422 0.1181 0.1181 0.1330
0.1035 0.0926 0.0805 0.0805 0.0733 0.0664
free energy = -0.990761036714E+02 energy without entropy= -0.986041394316E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 38) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1333422E-03 (-0.1996592E-04)
number of electron 98.0000004 magnetization
augmentation part 8.6960109 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7324
5.3294 2.4693 2.2661 2.2661 1.4319 1.4319 1.1520 1.1520 1.0618 0.7257
0.7257 0.6143 0.6143 0.6075 0.6075 0.5044 0.4062 0.4062 0.4152 0.4152
0.2115 0.2115 0.2534 0.2534 0.2509 0.1632 0.1422 0.1422 0.1181 0.1181
0.1330 0.1035 0.0926 0.0805 0.0805 0.0733 0.0664
free energy = -0.990762370135E+02 energy without entropy= -0.986054717505E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 39) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1175374E-03 (-0.4234278E-04)
number of electron 98.0000004 magnetization
augmentation part 8.6957806 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7757
5.4555 3.3298 2.3786 2.3786 1.4315 1.4315 1.3867 1.3867 0.8561 0.8561
0.7472 0.7472 0.6144 0.6144 0.6247 0.6247 0.4062 0.4062 0.4752 0.4161
0.4161 0.2115 0.2115 0.2534 0.2534 0.2509 0.1632 0.1422 0.1422 0.1181
0.1181 0.1330 0.1035 0.0926 0.0805 0.0805 0.0733 0.0664
free energy = -0.990763545510E+02 energy without entropy= -0.986057378454E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 40) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.3369160E-03 (-0.5840706E-04)
number of electron 98.0000004 magnetization
augmentation part 8.6945176 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8006
6.1883 3.3486 2.4850 2.4850 1.4315 1.4315 1.4006 1.4006 0.8577 0.8577
0.8372 0.7630 0.7630 0.6144 0.6144 0.5703 0.5703 0.4062 0.4062 0.4624
0.4168 0.4168 0.2115 0.2115 0.2534 0.2534 0.2509 0.1632 0.1422 0.1422
0.1181 0.1181 0.1330 0.1035 0.0926 0.0805 0.0805 0.0733 0.0664
free energy = -0.990766914670E+02 energy without entropy= -0.986094542973E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 41) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1574484E-03 (-0.8982917E-05)
number of electron 98.0000004 magnetization
augmentation part 8.6952116 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8314
6.8346 3.2268 2.5720 2.5720 1.4313 1.4313 1.5627 1.2519 1.1545 1.1545
0.7791 0.7791 0.7549 0.7549 0.6144 0.6144 0.5781 0.5781 0.4062 0.4062
0.4751 0.4158 0.4158 0.2115 0.2115 0.2534 0.2534 0.2509 0.1632 0.1422
0.1422 0.1181 0.1181 0.1330 0.1035 0.0926 0.0805 0.0805 0.0733 0.0664
free energy = -0.990768489154E+02 energy without entropy= -0.986077070019E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 42) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) :-0.4672139E-04 (-0.3501173E-05)
number of electron 98.0000004 magnetization
augmentation part 8.6948948 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8525
7.2524 3.4034 2.5205 2.3395 1.9827 1.4313 1.4313 1.4383 1.1126 1.0691
1.0691 0.7527 0.7527 0.6144 0.6144 0.6987 0.6987 0.5775 0.5775 0.4785
0.4062 0.4062 0.4156 0.4156 0.2115 0.2115 0.2534 0.2534 0.2509 0.1632
0.1422 0.1422 0.1181 0.1181 0.1330 0.1035 0.0926 0.0805 0.0805 0.0733
0.0664
free energy = -0.990768956368E+02 energy without entropy= -0.986087672740E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 43) ---------------------------------------
eigenvalue-minimisations : 81
total energy-change (2. order) :-0.3639724E-04 (-0.1658286E-05)
number of electron 98.0000004 magnetization
augmentation part 8.6946534 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8810
7.6182 3.6342 2.8614 2.5197 1.8567 1.8567 1.4314 1.4314 1.1368 1.1368
0.8020 0.7927 0.7927 0.7529 0.7529 0.6144 0.6144 0.6584 0.5608 0.5608
0.4062 0.4062 0.4799 0.4157 0.4157 0.2115 0.2115 0.2534 0.2534 0.2509
0.1632 0.1422 0.1422 0.1181 0.1181 0.1330 0.1035 0.0926 0.0805 0.0805
0.0733 0.0664
free energy = -0.990769320340E+02 energy without entropy= -0.986096013995E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 44) ---------------------------------------
eigenvalue-minimisations : 81
total energy-change (2. order) :-0.3190845E-05 (-0.1559130E-05)
number of electron 98.0000004 magnetization
augmentation part 8.6946534 magnetization
free energy = -0.990769352249E+02 energy without entropy= -0.986089021221E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201 0.7089 0.6991
(the norm of the test charge is 1.0000)
1-111.7709 2 -82.4569 3 -40.4263 4 -41.8733 5 -41.4057
6 -43.4335 7 -41.3083 8 -42.0479 9 -40.9607 10 -42.4115
11 -42.6489 12 -42.3652 13 -40.7997 14 -42.0752 15 -41.7789
16 -41.9978 17 -41.0646 18 -41.2936 19 -40.9970 20 -40.7721
21 -41.5195 22 -42.6630 23 -41.9999 24 -40.8017 25 -40.8707
26 -40.4511 27 -40.8748 28 -41.1219 29 -73.4277 30 -74.8917
31 -74.6330 32 -74.7478 33 -61.5188 34 -59.9671 35 -62.4128
36 -61.1069 37 -62.3844 38 -62.2647 39 -62.5740 40 -62.1989
E-fermi : -5.3796 XC(G=0): -2.3973 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.5274 2.00000
2 -26.2599 2.00000
3 -26.2270 2.00000
4 -26.1293 2.00000
5 -26.0709 2.00000
6 -26.0315 2.00000
7 -20.6957 2.00000
8 -17.7372 2.00000
9 -16.9424 2.00000
10 -16.8306 2.00000
11 -16.2207 2.00000
12 -14.6722 2.00000
13 -14.0505 2.00000
14 -14.0089 2.00000
15 -13.9106 2.00000
16 -13.7524 2.00000
17 -13.6525 2.00000
18 -10.9997 2.00000
19 -10.8488 2.00000
20 -10.8128 2.00000
21 -10.7054 2.00000
22 -10.4635 2.00000
23 -10.3572 2.00000
24 -10.0541 2.00000
25 -9.7282 2.00000
26 -9.0708 2.00000
27 -8.4957 2.00000
28 -8.1732 2.00000
29 -8.0650 2.00000
30 -7.6403 2.00000
31 -7.4509 2.00000
32 -7.3561 2.00000
33 -7.1959 2.00000
34 -7.0723 2.00000
35 -6.9824 2.00000
36 -6.2645 2.00000
37 -6.0634 2.00001
38 -6.0156 2.00007
39 -5.9069 2.00123
40 -5.7958 2.01221
41 -5.7674 2.01938
42 -5.7157 2.03880
43 -5.5517 2.00796
44 -5.5023 1.85173
45 -5.4541 1.58434
46 -5.4414 1.49612
47 -5.4131 1.27929
48 -5.3946 1.12610
49 -5.3550 0.79324
50 -5.3491 0.74521
51 -5.3342 0.62662
52 -5.3173 0.49975
53 -5.3136 0.47371
54 -5.3048 0.41348
55 -5.2966 0.36033
56 -5.2836 0.28236
57 -5.2702 0.21041
58 -5.2627 0.17414
59 -5.2357 0.06694
60 -5.2081 -0.00673
61 -5.0193 -0.02875
62 -5.0172 -0.02796
63 -4.6628 -0.00000
64 -4.5687 -0.00000
65 -4.3517 -0.00000
66 -4.1966 -0.00000
67 -4.1711 -0.00000
68 -4.0758 -0.00000
69 -3.6370 -0.00000
70 -3.3322 -0.00000
71 -2.9568 -0.00000
72 -2.2909 -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
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0.051 -25.658 -0.029 -0.012 0.050 -0.025 7.907 0.014
0.013 -0.029 -25.715 0.032 0.051 -0.006 0.014 7.934
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 81.56119 -394.84347 178.00833 -30.74907 -219.18024 -147.36305
Hartree 1481.33166 873.49043 1618.50021 -19.65598 -201.44796 -100.32813
E(xc) -344.63487 -343.27599 -345.65513 -0.24214 -0.46146 -0.27823
Local -2645.02518 -1556.63296 -2859.83812 65.14279 430.53474 244.64154
n-local -6.00590 1.36517 7.89580 2.06095 -0.06862 6.11174
augment 189.74529 189.98500 189.25732 -0.27590 -0.31509 -0.12398
Kinetic 1194.33299 1169.37669 1173.96991 -17.83224 -7.28886 4.02658
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -36.5869457 -48.4272675 -25.7538168 -1.5515943 1.7725181 6.6864631
in kB -17.3685259 -22.9893541 -12.2258315 -0.7365716 0.8414484 3.1741925
external PRESSURE = -17.5279039 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.442E+02 -.243E+03 0.733E+02 -.499E+02 0.249E+03 -.796E+02 0.586E+01 -.604E+01 0.658E+01 0.110E-01 0.614E-02 -.785E-02
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0.144E+01 -.577E+01 -.864E+01 -.166E+01 0.580E+01 0.829E+01 -.722E-02 0.145E-01 -.302E-01 -.765E-03 -.236E-02 0.580E-03
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-.173E+01 -.202E+02 0.848E+01 0.807E+00 0.184E+02 -.762E+01 -.907E+00 -.184E+01 0.890E+00 -.127E-02 0.422E-03 -.947E-03
0.778E+00 -.168E+01 -.166E+01 -.767E+00 0.166E+01 0.166E+01 0.448E-02 -.124E-01 -.463E-02 -.485E-03 0.660E-03 0.844E-03
0.179E+02 -.147E+02 0.712E+01 -.163E+02 0.135E+02 -.664E+01 0.943E+00 -.554E+00 0.266E+00 -.124E-02 0.171E-04 -.784E-03
-.521E+02 -.989E+02 -.621E+02 0.601E+02 0.117E+03 0.660E+02 -.109E+02 -.250E+02 -.603E+01 0.416E-02 -.142E-02 -.187E-02
-.187E+02 0.611E+02 0.264E+02 0.193E+02 -.639E+02 -.289E+02 -.133E+01 0.416E+01 0.486E+01 -.214E-02 -.440E-02 0.192E-02
0.558E+01 -.123E+02 -.111E+02 -.122E+02 0.353E+00 0.191E+02 0.919E+01 0.146E+02 -.128E+02 -.309E-02 -.316E-02 0.284E-02
-.453E+01 -.209E+01 -.165E+02 0.812E+01 0.279E+01 0.172E+02 -.445E+01 0.378E+00 -.180E+01 -.848E-02 -.974E-02 -.136E-02
0.142E+02 -.227E+01 -.255E+02 -.236E+02 0.179E+02 0.304E+02 0.859E+01 -.144E+02 -.457E+01 -.345E-03 -.624E-02 0.122E-02
0.500E+02 0.173E+03 0.393E+02 -.510E+02 -.177E+03 -.413E+02 0.306E+01 0.963E+01 0.542E+01 0.544E-03 -.245E-03 -.309E-02
0.129E+02 0.104E+02 -.838E+01 -.130E+02 -.104E+02 0.862E+01 0.121E+00 0.263E-01 -.310E+00 -.418E-02 0.169E-03 0.308E-02
-.339E+02 0.122E+03 -.212E+02 0.357E+02 -.129E+03 0.211E+02 -.164E+01 0.775E+01 0.563E+00 0.608E-02 -.371E-02 -.148E-02
-.323E+01 0.760E+01 0.205E+02 0.107E+02 -.100E+02 -.183E+02 -.106E+02 0.337E+01 -.314E+01 -.196E-02 0.472E-03 -.138E-02
-.137E+03 0.261E+02 0.916E+02 0.145E+03 -.224E+02 -.992E+02 -.146E+02 -.437E+01 0.117E+02 -.174E-02 0.756E-02 -.351E-02
0.454E+01 -.101E+02 0.743E+01 -.673E+01 0.132E+02 -.860E+01 0.289E+01 -.415E+01 0.161E+01 -.429E-02 -.606E-02 0.423E-02
0.129E+02 -.453E+02 0.117E+02 -.415E+01 0.464E+02 -.980E+01 -.100E+02 -.154E+01 -.172E+01 -.569E-02 -.300E-03 -.299E-02
-----------------------------------------------------------------------------------------------
-.143E+02 0.166E+02 0.234E+02 0.355E-14 -.568E-13 -.107E-13 0.143E+02 -.166E+02 -.234E+02 -.623E-02 -.122E-01 -.323E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.73600 7.41664 7.85737 0.139790 -0.869563 0.265816
12.71843 1.47646 8.13598 7.784616 -0.945946 -4.753904
3.30483 4.76803 3.61502 1.857654 3.665190 -1.727707
2.36886 13.38609 3.78363 0.286677 -0.243459 -1.160686
2.24129 6.34698 10.26019 -0.223912 0.042451 -0.385814
2.47024 0.69572 10.02307 0.781662 -1.215138 -0.350851
7.23889 4.77086 12.32474 -1.743733 -3.607263 2.039312
2.23839 14.20841 1.98123 1.094678 -2.094203 0.890557
10.91696 3.80209 3.55834 3.192042 -1.026158 0.971881
5.19373 14.73308 0.76073 0.612846 1.895772 -0.510533
5.58343 14.45181 4.74777 5.007437 -2.420430 4.295762
-0.11396 15.14664 7.21419 -1.637542 1.678149 0.605682
6.34261 1.55430 4.01518 3.517625 1.395141 1.130084
2.59798 13.35774 2.49670 -1.258079 2.365853 0.250434
6.16032 4.54842 1.79124 0.907751 0.746040 -1.344302
12.41252 5.89265 1.75693 -2.174176 -3.848188 1.865858
7.08722 9.26802 14.64753 -0.008317 -0.163016 0.082252
1.10778 4.51823 6.10350 -0.106096 0.948524 0.579651
6.96101 6.31812 1.07043 -0.751534 -1.388888 0.659399
7.22955 1.87757 4.28758 -3.545186 -1.238108 -1.077917
9.10104 7.14597 9.13807 -0.397569 -0.746272 -0.321075
5.13796 14.66122 4.36855 -5.082768 2.306094 -4.284019
12.70875 6.41469 1.50237 2.181778 3.838746 -1.870020
14.05893 2.30549 0.60007 0.414259 1.339383 -0.524123
2.56708 4.96368 14.14721 -1.155129 -0.195568 0.157040
3.75346 5.66203 3.18622 -1.831789 -3.707585 1.753221
5.60439 12.00318 7.82763 0.014273 -0.031965 -0.006551
13.39717 9.75606 6.20767 2.589056 -1.789283 0.740540
6.40437 2.88582 0.68387 -2.958314 -6.955019 -2.106884
7.41191 2.80545 10.60450 -0.735738 1.392303 2.321777
6.70967 3.65821 12.91962 2.562166 2.651620 -4.872921
0.95800 6.86395 7.38013 -0.872880 1.062746 -1.073511
1.93928 1.60452 10.30714 -0.779371 1.196649 0.308109
5.98234 1.70932 0.29762 2.061313 5.845962 3.368178
4.44960 2.60165 5.40571 -0.013514 0.049388 -0.064007
8.15747 5.32514 8.38425 0.115916 1.218376 0.464664
12.54765 3.27840 4.04568 -3.072998 0.976582 -1.010023
13.81761 1.39779 7.43160 -6.156804 -0.626965 4.112169
14.71478 4.64134 14.52187 0.697481 -1.123633 0.438276
-0.08651 8.98446 6.63300 -1.313572 -0.378317 0.144184
-----------------------------------------------------------------------------------
total drift: 0.011944 0.000299 0.000062
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -99.0769352249 eV
energy without entropy= -98.6089021221 energy(sigma->0) = -98.92092419
d Force = 0.5103946E+03[-0.681E+01, 0.103E+04] d Energy = 0.1929757E+03 0.317E+03
d Force = 0.7485120E+03[ 0.165E+03, 0.133E+04] d Ewald = 0.4731806E+03 0.275E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.297E+02 g(Stress)= 0.000E+00
retain information from N= 1 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 0.0071
eigenvalue spectrum of G is 0.0071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.6998762E+02 (-0.1885481E+03)
number of electron 98.0000009 magnetization
augmentation part 9.2669338 magnetization
free energy = -0.290893074949E+02 energy without entropy= -0.288828802010E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 2) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.3880187E+02 (-0.3039919E+02)
number of electron 98.0000038 magnetization
augmentation part 9.7843005 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9856
0.9856
free energy = -0.678911752026E+02 energy without entropy= -0.678675344520E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 3) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1164897E+02 (-0.2090909E+02)
number of electron 98.0000024 magnetization
augmentation part 9.2216051 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9270
1.5343 0.3196
free energy = -0.795401403508E+02 energy without entropy= -0.794740263321E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 4) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.1250578E+02 (-0.2649685E+02)
number of electron 98.0000010 magnetization
augmentation part 9.2490438 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7264
1.4313 0.3739 0.3739
free energy = -0.670343612871E+02 energy without entropy= -0.670131204817E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 5) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.2433529E+02 (-0.9866323E+01)
number of electron 98.0000033 magnetization
augmentation part 9.0317810 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6408
1.5954 0.3744 0.3744 0.2191
free energy = -0.426990722222E+02 energy without entropy= -0.426926232040E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 6) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1039379E+02 (-0.7809592E+01)
number of electron 98.0000023 magnetization
augmentation part 8.9441916 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5960
1.5570 0.4956 0.4956 0.2473 0.1846
free energy = -0.323052777280E+02 energy without entropy= -0.320914415838E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 7) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.3660987E+01 (-0.1999802E+01)
number of electron 98.0000029 magnetization
augmentation part 9.1975079 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5226
1.5082 0.5267 0.5267 0.2283 0.2283 0.1171
free energy = -0.286442902775E+02 energy without entropy= -0.286195084100E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 8) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.2508186E+01 (-0.1942234E+01)
number of electron 98.0000023 magnetization
augmentation part 8.9048789 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5050
1.4549 0.5794 0.5794 0.3275 0.3275 0.1694 0.0971
free energy = -0.261361040096E+02 energy without entropy= -0.259129901477E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 9) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.1731566E+01 (-0.1665207E+01)
number of electron 98.0000016 magnetization
augmentation part 9.3769643 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4736
1.5656 0.6693 0.4004 0.4004 0.3188 0.1961 0.1461 0.0917
free energy = -0.278676697915E+02 energy without entropy= -0.278371581641E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 10) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1042840E+01 (-0.3720155E+01)
number of electron 98.0000029 magnetization
augmentation part 9.1892272 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4618
1.6757 0.6936 0.4771 0.4771 0.2502 0.2502 0.1523 0.0898 0.0898
free energy = -0.268248301598E+02 energy without entropy= -0.266614739766E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 11) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.4459074E+00 (-0.1782157E+01)
number of electron 98.0000029 magnetization
augmentation part 9.1211747 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4564
1.8141 0.5940 0.5940 0.5805 0.2571 0.2571 0.1759 0.1129 0.0892 0.0892
free energy = -0.263789227604E+02 energy without entropy= -0.261466485053E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 12) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1451225E+01 (-0.9511268E-01)
number of electron 98.0000028 magnetization
augmentation part 9.1062258 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4401
1.8015 0.7274 0.7274 0.3380 0.3380 0.2207 0.2207 0.1789 0.1060 0.0913
0.0913
free energy = -0.249276979903E+02 energy without entropy= -0.246655720430E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 13) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.5089465E+00 (-0.8714421E+00)
number of electron 98.0000017 magnetization
augmentation part 9.1987856 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4470
1.6789 0.7828 0.7828 0.5410 0.5410 0.2410 0.2410 0.1584 0.1179 0.1179
0.0808 0.0808
free energy = -0.254366445047E+02 energy without entropy= -0.253037373219E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 14) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1062685E+00 (-0.7955024E+00)
number of electron 98.0000031 magnetization
augmentation part 9.1636642 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4424
1.7310 0.8716 0.8716 0.6500 0.4026 0.2573 0.2573 0.1976 0.1426 0.1043
0.1043 0.0808 0.0808
free energy = -0.253303760275E+02 energy without entropy= -0.250324658553E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 15) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.3314921E+00 (-0.3947682E+00)
number of electron 98.0000032 magnetization
augmentation part 9.0679883 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4529
1.9296 0.9409 0.9409 0.6605 0.3748 0.3748 0.2568 0.2568 0.1463 0.1078
0.1078 0.0846 0.0846 0.0752
free energy = -0.256618681631E+02 energy without entropy= -0.256317752303E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 16) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1488269E-01 (-0.5614283E+00)
number of electron 98.0000022 magnetization
augmentation part 9.1434025 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4660
2.1232 1.0555 1.0555 0.5829 0.5829 0.3518 0.2545 0.2545 0.1637 0.1101
0.1101 0.1047 0.0891 0.0783 0.0736
free energy = -0.256469854734E+02 energy without entropy= -0.255716668286E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 17) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.9759372E+00 (-0.7554955E+00)
number of electron 98.0000024 magnetization
augmentation part 9.0540520 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4781
2.2817 1.1642 1.1642 0.6416 0.6416 0.3362 0.2482 0.2482 0.2388 0.1351
0.1082 0.1082 0.1073 0.0872 0.0766 0.0628
free energy = -0.246710482886E+02 energy without entropy= -0.243654338682E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 18) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.7114965E+00 (-0.2740909E+00)
number of electron 98.0000025 magnetization
augmentation part 9.3237893 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4877
2.4580 1.2533 1.2533 0.5777 0.5711 0.5711 0.2792 0.2659 0.2659 0.1530
0.1126 0.1126 0.0972 0.0972 0.0872 0.0763 0.0596
free energy = -0.253825447848E+02 energy without entropy= -0.252054358682E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 19) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.6784322E+00 (-0.3349874E+00)
number of electron 98.0000029 magnetization
augmentation part 9.1742752 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4734
2.5604 1.2298 1.2298 0.7508 0.5353 0.5353 0.2589 0.2589 0.2677 0.1527
0.1124 0.1124 0.1241 0.0873 0.0873 0.0825 0.0762 0.0600
free energy = -0.247041125570E+02 energy without entropy= -0.242448676515E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 20) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1409462E+00 (-0.4672874E-01)
number of electron 98.0000027 magnetization
augmentation part 9.1151705 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4557
2.3888 1.2853 1.2853 0.6055 0.4834 0.4834 0.4777 0.2490 0.2490 0.2321
0.1678 0.1123 0.1123 0.1258 0.0888 0.0888 0.0865 0.0741 0.0619
free energy = -0.245631663567E+02 energy without entropy= -0.241728718991E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 21) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1627822E-01 (-0.2996443E-01)
number of electron 98.0000029 magnetization
augmentation part 9.1479264 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4421
2.4094 1.2915 1.2915 0.6191 0.6191 0.4289 0.4289 0.2462 0.2462 0.2134
0.2134 0.1416 0.1122 0.1122 0.0925 0.0925 0.0859 0.0762 0.0603 0.0603
free energy = -0.245794445786E+02 energy without entropy= -0.242116378805E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 22) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.5202226E-01 (-0.7939223E-02)
number of electron 98.0000029 magnetization
augmentation part 9.1320012 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4628
2.5691 1.3036 1.3036 0.6168 0.6168 0.5696 0.5696 0.3854 0.2618 0.2618
0.2672 0.1556 0.1124 0.1124 0.1252 0.0954 0.0954 0.0847 0.0801 0.0698
0.0625
free energy = -0.245274223140E+02 energy without entropy= -0.241277681800E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 23) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.4009474E-01 (-0.2176002E-01)
number of electron 98.0000026 magnetization
augmentation part 9.1526510 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4754
2.5600 1.3829 1.3829 0.8154 0.8154 0.5656 0.5656 0.4428 0.2756 0.2583
0.2583 0.1584 0.1584 0.1124 0.1124 0.1147 0.0921 0.0921 0.0862 0.0784
0.0689 0.0625
free energy = -0.244873275729E+02 energy without entropy= -0.240136424009E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 24) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.1134328E-01 (-0.1587465E-01)
number of electron 98.0000026 magnetization
augmentation part 9.1587003 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4687
2.4802 1.4338 1.4338 0.8559 0.8559 0.5830 0.5347 0.5347 0.2589 0.2589
0.2790 0.2070 0.1597 0.1124 0.1124 0.1164 0.0946 0.0946 0.0832 0.0832
0.0625 0.0695 0.0759
free energy = -0.244759842927E+02 energy without entropy= -0.239269880090E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 25) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.2670902E-02 (-0.1079759E-01)
number of electron 98.0000025 magnetization
augmentation part 9.1484583 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4633
2.5723 1.4301 1.4301 0.8584 0.8584 0.5383 0.5383 0.5173 0.2848 0.2848
0.2622 0.2622 0.2029 0.1619 0.1123 0.1123 0.1229 0.0959 0.0959 0.0852
0.0852 0.0625 0.0689 0.0770
free energy = -0.244733133908E+02 energy without entropy= -0.239535728063E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 26) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.2917493E-02 (-0.7854053E-02)
number of electron 98.0000025 magnetization
augmentation part 9.1523778 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5153
2.5366 1.7326 1.7326 0.9050 0.9050 0.6757 0.6757 0.5998 0.5998 0.4311
0.2981 0.2597 0.2597 0.1954 0.1620 0.1123 0.1123 0.1206 0.0954 0.0954
0.0850 0.0850 0.0625 0.0689 0.0770
free energy = -0.244703958975E+02 energy without entropy= -0.239457098576E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 27) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2602324E-01 (-0.1718288E-01)
number of electron 98.0000027 magnetization
augmentation part 9.1333997 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5031
2.5012 1.5342 1.5342 0.9519 0.9519 0.7894 0.6718 0.6718 0.5194 0.5194
0.3458 0.3013 0.2593 0.2593 0.1938 0.1622 0.1123 0.1123 0.1206 0.0954
0.0954 0.0851 0.0851 0.0625 0.0689 0.0770
free energy = -0.244964191337E+02 energy without entropy= -0.240138110989E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 28) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2369719E-01 (-0.1650978E-01)
number of electron 98.0000025 magnetization
augmentation part 9.1521156 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5334
2.8397 1.7662 1.7662 0.9516 0.9516 0.8049 0.8049 0.6015 0.5280 0.5280
0.4245 0.3461 0.2992 0.2593 0.2593 0.1940 0.1621 0.1123 0.1123 0.1206
0.0954 0.0954 0.0851 0.0851 0.0625 0.0689 0.0770
free energy = -0.244727219455E+02 energy without entropy= -0.239527350495E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 29) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.2300554E-02 (-0.2192735E-02)
number of electron 98.0000026 magnetization
augmentation part 9.1446663 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5493
2.8226 1.8835 1.8835 1.0575 1.0575 0.8846 0.8846 0.5401 0.5401 0.5389
0.5389 0.3721 0.2593 0.2593 0.3002 0.2878 0.1939 0.1621 0.1123 0.1123
0.1206 0.0954 0.0954 0.0851 0.0851 0.0625 0.0689 0.0770
free energy = -0.244750224993E+02 energy without entropy= -0.239580060682E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 30) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.2367973E-03 (-0.1769117E-03)
number of electron 98.0000026 magnetization
augmentation part 9.1433438 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5527
2.5112 2.5112 1.2745 1.2745 0.9138 0.9138 0.8237 0.8237 0.5526 0.5526
0.5630 0.5630 0.3295 0.3295 0.3011 0.2593 0.2593 0.1939 0.1621 0.1123
0.1123 0.1206 0.0954 0.0954 0.0851 0.0851 0.0625 0.0689 0.0770
free energy = -0.244752592966E+02 energy without entropy= -0.239629712929E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 31) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.6330884E-03 (-0.3490523E-03)
number of electron 98.0000026 magnetization
augmentation part 9.1449247 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5586
2.6983 2.2887 1.6136 1.2107 1.2107 0.8653 0.8653 0.6313 0.6313 0.6057
0.5457 0.5457 0.3878 0.3088 0.3088 0.2593 0.2593 0.2523 0.1939 0.1621
0.1123 0.1123 0.1206 0.0954 0.0954 0.0851 0.0851 0.0625 0.0689 0.0770
free energy = -0.244758923849E+02 energy without entropy= -0.239654387324E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 32) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.1058018E-03 (-0.1376784E-03)
number of electron 98.0000026 magnetization
augmentation part 9.1446562 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5980
2.9705 2.3756 1.7863 1.3107 1.3107 0.8799 0.8799 0.8825 0.8825 0.5429
0.5429 0.5315 0.5315 0.4104 0.2593 0.2593 0.3104 0.3104 0.2908 0.1939
0.1621 0.1123 0.1123 0.1206 0.0954 0.0954 0.0851 0.0851 0.0625 0.0689
0.0770
free energy = -0.244759981868E+02 energy without entropy= -0.239633524358E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 33) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.5588176E-03 (-0.2240473E-04)
number of electron 98.0000026 magnetization
augmentation part 9.1453043 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6287
3.5148 2.6282 1.5270 1.5270 1.3005 0.9221 0.9221 0.8281 0.8281 0.8396
0.5483 0.5483 0.5448 0.5448 0.3893 0.2593 0.2593 0.3123 0.3123 0.2906
0.1939 0.1621 0.1123 0.1123 0.1206 0.0954 0.0954 0.0851 0.0851 0.0625
0.0689 0.0770
free energy = -0.244765570044E+02 energy without entropy= -0.239613172608E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 34) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.4027155E-03 (-0.2966605E-04)
number of electron 98.0000025 magnetization
augmentation part 9.1463417 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6648
3.9310 2.8028 1.7622 1.7622 1.1886 1.1886 0.9273 0.9273 0.7659 0.7175
0.7175 0.5452 0.5452 0.5322 0.5322 0.3891 0.2593 0.2593 0.3124 0.3124
0.2905 0.1939 0.1621 0.1123 0.1123 0.1206 0.0954 0.0954 0.0851 0.0851
0.0625 0.0689 0.0770
free energy = -0.244769597199E+02 energy without entropy= -0.239611876155E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 35) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1754611E-03 (-0.1383889E-04)
number of electron 98.0000026 magnetization
augmentation part 9.1458892 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7094
4.7326 2.4778 2.4778 1.5540 1.5540 1.0260 1.0260 0.9139 0.9139 0.7637
0.6939 0.6939 0.5476 0.5476 0.5512 0.5512 0.3884 0.2593 0.2593 0.3123
0.3123 0.2905 0.1939 0.1621 0.1123 0.1123 0.1206 0.0954 0.0954 0.0851
0.0851 0.0625 0.0689 0.0770
free energy = -0.244771351810E+02 energy without entropy= -0.239626188547E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 36) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.1814183E-03 (-0.1403009E-04)
number of electron 98.0000026 magnetization
augmentation part 9.1457100 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7396
5.1588 2.6228 2.6228 1.6485 1.6485 1.1073 1.1073 0.9070 0.9070 0.7935
0.6977 0.6977 0.7121 0.5467 0.5467 0.5337 0.5337 0.3887 0.2593 0.2593
0.3122 0.3122 0.2905 0.1939 0.1621 0.1123 0.1123 0.1206 0.0954 0.0954
0.0851 0.0851 0.0625 0.0689 0.0770
free energy = -0.244773165993E+02 energy without entropy= -0.239622662246E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 37) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.2897875E-04 (-0.2791223E-04)
number of electron 98.0000026 magnetization
augmentation part 9.1464330 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7736
5.9055 3.0666 2.4657 1.6900 1.6900 1.1133 1.1133 0.9188 0.9188 0.8746
0.8746 0.7144 0.7144 0.5467 0.5467 0.5424 0.5424 0.5185 0.3887 0.2593
0.2593 0.3122 0.3122 0.2905 0.1939 0.1621 0.1123 0.1123 0.1206 0.0954
0.0954 0.0851 0.0851 0.0625 0.0689 0.0770
free energy = -0.244773455780E+02 energy without entropy= -0.239618546149E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 38) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.2713859E-04 (-0.6530486E-05)
number of electron 98.0000026 magnetization
augmentation part 9.1459585 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8067
6.4788 3.1746 2.5856 1.7491 1.4532 1.4532 1.4200 0.9882 0.9882 0.9034
0.9034 0.6703 0.6703 0.6486 0.5468 0.5468 0.5306 0.5306 0.5131 0.3889
0.2593 0.2593 0.3122 0.3122 0.2905 0.1939 0.1621 0.1123 0.1123 0.1206
0.0954 0.0954 0.0851 0.0851 0.0625 0.0689 0.0770
free energy = -0.244773727166E+02 energy without entropy= -0.239625045937E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 39) ---------------------------------------
eigenvalue-minimisations : 81
total energy-change (2. order) :-0.1513102E-04 (-0.5327831E-06)
number of electron 98.0000026 magnetization
augmentation part 9.1460913 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8493
7.0013 3.1335 3.1335 1.8711 1.8711 1.4010 1.4010 1.0697 1.0697 0.9104
0.9104 0.7354 0.7354 0.6269 0.6269 0.5467 0.5467 0.5283 0.5283 0.5343
0.3888 0.2593 0.2593 0.3122 0.3122 0.2905 0.1939 0.1621 0.1123 0.1123
0.1206 0.0954 0.0954 0.0851 0.0851 0.0625 0.0689 0.0770
free energy = -0.244773878476E+02 energy without entropy= -0.239620653014E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 40) ---------------------------------------
eigenvalue-minimisations : 90
total energy-change (2. order) :-0.1236132E-04 (-0.4121113E-06)
number of electron 98.0000026 magnetization
augmentation part 9.1460486 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8600
7.1020 3.6028 2.7765 2.2351 1.6380 1.6380 1.1620 1.0769 1.0769 0.9063
0.9063 0.8387 0.8387 0.6610 0.6610 0.5467 0.5467 0.6152 0.5627 0.5287
0.5287 0.3888 0.2593 0.2593 0.3122 0.3122 0.2905 0.1939 0.1621 0.1123
0.1123 0.1206 0.0954 0.0954 0.0851 0.0851 0.0625 0.0689 0.0770
free energy = -0.244774002090E+02 energy without entropy= -0.239623144356E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 41) ---------------------------------------
eigenvalue-minimisations : 81
total energy-change (2. order) :-0.7099645E-05 (-0.1118244E-06)
number of electron 98.0000026 magnetization
augmentation part 9.1460486 magnetization
free energy = -0.244774073086E+02 energy without entropy= -0.239622773458E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201 0.7089 0.6991
(the norm of the test charge is 1.0000)
1-111.6165 2 -82.5988 3 -41.7220 4 -41.9944 5 -41.2622
6 -42.1575 7 -45.2139 8 -42.4334 9 -41.2896 10 -41.5746
11 -41.1010 12 -42.9052 13 -42.9156 14 -42.5223 15 -41.2243
16 -40.6681 17 -40.8992 18 -41.0982 19 -40.7850 20 -42.8827
21 -41.5498 22 -41.0419 23 -40.6841 24 -40.6579 25 -40.6557
26 -41.7176 27 -40.7322 28 -41.3249 29 -82.9489 30 -74.9488
31 -74.1032 32 -74.6599 33 -61.6057 34 -71.1458 35 -62.2619
36 -60.8707 37 -61.9384 38 -62.3953 39 -62.4594 40 -61.8524
E-fermi : -5.2772 XC(G=0): -2.3707 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.7204 2.00000
2 -26.1012 2.00000
3 -26.0728 2.00000
4 -25.9875 2.00000
5 -25.9311 2.00000
6 -25.9033 2.00000
7 -22.7797 2.00000
8 -20.0399 2.00000
9 -16.9499 2.00000
10 -16.8590 2.00000
11 -16.6556 2.00000
12 -16.6346 2.00000
13 -15.3226 2.00000
14 -14.7045 2.00000
15 -14.5060 2.00000
16 -14.4705 2.00000
17 -13.9287 2.00000
18 -13.7982 2.00000
19 -13.5381 2.00000
20 -11.8619 2.00000
21 -11.3429 2.00000
22 -10.9424 2.00000
23 -10.2369 2.00000
24 -10.2271 2.00000
25 -10.1148 2.00000
26 -9.9123 2.00000
27 -8.8814 2.00000
28 -8.6396 2.00000
29 -8.6009 2.00000
30 -8.2397 2.00000
31 -7.5957 2.00000
32 -7.5516 2.00000
33 -7.4596 2.00000
34 -7.4515 2.00000
35 -6.9714 2.00000
36 -6.7312 2.00000
37 -6.0736 2.00000
38 -5.9656 2.00001
39 -5.9174 2.00006
40 -5.8883 2.00014
41 -5.6597 2.02100
42 -5.6307 2.03142
43 -5.4705 2.04260
44 -5.4103 1.89446
45 -5.3569 1.61889
46 -5.3059 1.24006
47 -5.2991 1.18426
48 -5.2892 1.10115
49 -5.2583 0.84047
50 -5.2474 0.75128
51 -5.2339 0.64328
52 -5.2200 0.53741
53 -5.2094 0.46089
54 -5.2039 0.42355
55 -5.1963 0.37344
56 -5.1839 0.29775
57 -5.1798 0.27455
58 -5.1574 0.16086
59 -5.1464 0.11426
60 -5.1067 -0.00457
61 -4.8321 -0.00723
62 -4.4933 -0.00000
63 -4.4805 -0.00000
64 -4.4012 -0.00000
65 -3.9359 -0.00000
66 -3.9333 -0.00000
67 -3.7818 -0.00000
68 -3.6241 -0.00000
69 -3.5199 -0.00000
70 -3.3319 -0.00000
71 -2.7406 -0.00000
72 -2.0848 -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
-25.536 0.040 0.014 -0.052 -0.002 7.842 -0.020 -0.007
0.040 -25.531 -0.031 -0.013 0.051 -0.020 7.839 0.015
0.014 -0.031 -25.586 0.026 0.050 -0.007 0.015 7.866
-0.052 -0.013 0.026 -25.613 0.046 0.025 0.006 -0.013
-0.002 0.051 0.050 0.046 -25.533 0.001 -0.025 -0.024
7.842 -0.020 -0.007 0.025 0.001 2.288 0.008 0.002
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0.025 0.006 -0.013 7.879 -0.022 -0.009 -0.002 0.005
0.001 -0.025 -0.024 -0.022 7.840 0.000 0.009 0.009
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 119.61246 -115.84220 180.82451 40.94732 -187.35973 -139.68654
Hartree 1555.32049 932.47257 1695.27085 -32.10838 -216.35133 -109.98193
E(xc) -354.63739 -353.12562 -355.73145 -0.29702 -0.45275 -0.24568
Local -2751.55282 -1647.71234 -2956.58430 95.67031 468.56712 263.87039
n-local -31.05036 -33.76826 -16.08466 -3.45476 -1.26959 5.65057
augment 191.52399 190.13758 191.38514 -0.81184 -0.75284 -0.33282
Kinetic 1252.92361 1238.63444 1233.94437 -5.84946 -5.63391 3.74041
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.7521494 222.9040203 -14.8676627 94.0961747 56.7469814 23.0144034
in kB -2.7306558 105.8168202 -7.0579651 44.6692616 26.9388821 10.9253794
external PRESSURE = 32.0093998 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.480E+02 -.252E+03 0.804E+02 -.537E+02 0.257E+03 -.867E+02 0.556E+01 -.554E+01 0.635E+01 0.368E-03 0.378E-02 0.508E-02
0.146E+03 0.190E+02 -.101E+03 -.181E+03 -.141E+02 0.123E+03 0.425E+02 -.597E+01 -.267E+02 0.262E-02 -.727E-03 0.145E-02
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0.460E+01 0.884E+01 -.902E+01 -.457E+01 -.897E+01 0.940E+01 0.125E+00 0.203E-01 -.788E+00 -.295E-03 -.457E-03 -.108E-03
0.157E+01 -.580E+01 -.841E+01 -.177E+01 0.583E+01 0.808E+01 -.449E-02 0.965E-02 -.233E-01 -.119E-04 -.699E-04 0.518E-04
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0.118E+02 0.143E+02 0.458E+01 -.264E+02 -.196E+02 -.905E+01 0.685E+01 0.251E+01 0.209E+01 0.186E-02 -.104E-02 -.114E-02
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0.416E+00 -.153E+02 -.913E+01 0.481E+00 0.168E+02 0.808E+01 0.160E+00 0.335E+00 -.133E+00 0.263E-03 0.440E-03 -.852E-03
0.726E+01 0.183E+01 -.713E+00 -.614E+01 0.103E+00 -.257E+00 0.960E+00 0.168E+01 -.800E+00 -.205E-03 0.383E-03 -.290E-03
-.999E+00 -.685E+01 -.828E+00 0.992E+00 0.677E+01 0.868E+00 0.500E-02 -.545E-02 0.147E-02 0.127E-03 0.518E-04 -.209E-03
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-.295E+02 -.109E+01 -.824E+01 0.442E+02 0.640E+01 0.127E+02 -.687E+01 -.244E+01 -.209E+01 0.171E-02 -.637E-03 -.647E-03
-.466E+02 -.970E+01 -.414E+02 0.474E+02 0.872E+01 0.422E+02 -.113E+01 0.564E-01 -.105E+01 0.222E-05 0.101E-03 0.348E-03
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-.471E+01 -.203E+02 0.770E+01 0.360E+01 0.183E+02 -.675E+01 -.950E+00 -.169E+01 0.826E+00 -.203E-03 0.412E-03 -.195E-03
0.321E+01 0.122E+02 0.112E+00 -.276E+01 -.109E+02 -.649E+00 0.764E-01 0.243E+00 -.970E-01 -.723E-04 -.559E-03 -.300E-03
0.116E+00 -.707E+01 0.771E+00 -.119E+01 0.685E+01 -.603E+00 -.183E+00 -.334E-01 0.334E-01 0.387E-03 0.314E-05 -.566E-03
-.515E+01 -.265E+02 0.120E+02 0.971E+01 0.356E+02 -.164E+02 -.269E+01 -.540E+01 0.262E+01 -.214E-03 0.105E-02 -.695E-03
0.843E+00 -.173E+01 -.170E+01 -.831E+00 0.171E+01 0.169E+01 0.961E-02 -.732E-02 -.775E-02 0.311E-05 -.147E-03 0.329E-03
0.222E+02 -.178E+02 0.863E+01 -.209E+02 0.166E+02 -.824E+01 0.145E+01 -.873E+00 0.437E+00 0.979E-04 0.979E-04 0.202E-03
-.813E+02 -.209E+03 -.647E+02 0.243E+03 0.713E+03 0.175E+03 -.146E+02 -.453E+02 -.957E+01 0.950E-03 0.753E-03 -.449E-02
-.220E+02 0.701E+02 0.425E+02 0.229E+02 -.738E+02 -.467E+02 -.190E+01 0.605E+01 0.797E+01 -.540E-03 0.118E-03 0.224E-02
0.178E+02 0.914E+01 -.426E+02 -.316E+02 -.384E+02 0.577E+02 0.120E+02 0.201E+02 -.167E+02 0.520E-03 -.132E-02 -.448E-02
-.719E+01 0.372E+00 -.162E+02 0.109E+02 0.278E+00 0.172E+02 -.477E+01 0.614E+00 -.216E+01 -.239E-03 0.147E-02 0.169E-02
0.105E+02 0.315E+01 -.238E+02 -.183E+02 0.947E+01 0.277E+02 0.859E+01 -.142E+02 -.442E+01 -.948E-05 -.900E-03 0.769E-03
0.873E+02 0.307E+03 0.562E+02 -.237E+03 -.770E+03 -.157E+03 0.977E+00 0.276E+01 0.107E+01 0.618E-03 0.100E-03 -.348E-02
0.133E+02 0.106E+02 -.886E+01 -.133E+02 -.105E+02 0.893E+01 -.172E+00 -.654E-01 -.567E-01 -.496E-03 -.208E-03 0.152E-02
-.365E+02 0.130E+03 -.245E+02 0.379E+02 -.137E+03 0.243E+02 -.117E+01 0.794E+01 0.663E+00 0.325E-03 -.660E-04 0.285E-02
-.921E+01 0.987E+01 0.171E+02 0.200E+02 -.134E+02 -.140E+02 -.139E+02 0.453E+01 -.416E+01 0.684E-04 -.652E-03 0.507E-03
-.135E+03 0.274E+02 0.938E+02 0.143E+03 -.232E+02 -.101E+03 -.123E+02 -.501E+01 0.109E+02 0.567E-03 -.444E-03 0.224E-02
0.473E+01 -.985E+01 0.710E+01 -.721E+01 0.134E+02 -.855E+01 0.315E+01 -.478E+01 0.194E+01 0.306E-03 -.372E-03 -.170E-02
0.118E+02 -.459E+02 0.109E+02 -.151E+01 0.462E+02 -.840E+01 -.114E+02 -.772E+00 -.239E+01 0.408E-03 -.375E-04 0.163E-02
-----------------------------------------------------------------------------------------------
-.788E+01 0.451E+02 0.327E+02 0.473E-13 -.711E-14 0.107E-13 0.788E+01 -.451E+02 -.327E+02 0.529E-02 0.592E-03 0.728E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.73600 7.41664 7.85737 -0.078251 -0.549735 0.036157
12.76153 1.45481 8.11960 7.298145 -1.159214 -4.458140
3.39445 4.94484 3.53168 -1.862604 -3.680325 1.796961
2.38269 13.37434 3.72765 0.156554 -0.110713 -0.415973
2.23049 6.34902 10.24158 -0.203723 0.036810 -0.351861
2.50801 0.63705 10.00613 -0.853364 1.544821 0.493250
7.15477 4.59685 12.42312 2.857599 7.047346 -2.540567
2.29120 14.10739 2.02418 0.255011 -0.406034 -0.048227
11.07093 3.75259 3.60522 3.216178 -1.029992 0.962203
5.22328 14.82452 0.73611 0.746149 1.901997 -0.356812
5.82509 14.33500 4.95508 -3.248674 1.449381 -2.700853
-0.19263 15.22737 7.24330 -2.095626 2.089770 0.654228
6.51228 1.62160 4.06969 -7.736533 -2.768120 -2.371258
2.53729 13.47187 2.50879 -0.355584 0.547620 0.450204
6.20411 4.58441 1.72639 1.057085 1.784043 -1.185873
12.30760 5.70695 1.84697 2.087323 3.616536 -1.770156
7.08682 9.26015 14.65149 -0.002439 -0.086823 0.040972
1.10266 4.56398 6.13146 -0.123371 0.986262 0.566325
6.92476 6.25112 1.10224 -0.952153 -2.024349 0.834807
7.05853 1.81785 4.23560 7.836326 2.867849 2.344527
9.08187 7.10998 9.12258 -0.308024 -0.921271 -0.210614
4.89266 14.77252 4.16181 3.134666 -1.515908 2.752829
12.81403 6.59993 1.41213 -2.056779 -3.664567 1.768737
14.07892 2.37010 0.57479 0.529910 1.509222 -0.634991
2.51136 4.95425 14.15479 -1.258472 -0.259299 0.200002
3.66509 5.48317 3.27080 1.863674 3.672477 -1.794917
5.60508 12.00164 7.82732 0.022065 -0.026074 -0.016378
13.52206 9.66975 6.24339 2.691687 -2.005455 0.828395
6.26165 2.55030 0.58223 147.429207 458.955093 100.278147
7.37642 2.87261 10.71650 -1.019469 2.366335 3.773378
6.83327 3.78612 12.68455 -1.760504 -9.078537 -1.565403
0.91589 6.91522 7.32834 -1.101784 1.264539 -1.135645
1.90162 1.66231 10.32200 0.858773 -1.542792 -0.517093
6.08179 1.99135 0.46010 -148.305194 -460.508852 -99.604713
4.44897 2.60403 5.40261 -0.103700 0.000423 0.012809
8.16307 5.38389 8.40667 0.248753 1.140436 0.529519
12.39942 3.32550 3.99698 -3.123996 1.013034 -1.013914
13.85274 1.34382 7.41713 -5.206921 -0.835626 3.771230
14.74843 4.58714 14.54302 0.664366 -1.218046 0.498555
-0.14988 8.96620 6.63997 -1.196305 -0.402259 0.100156
-----------------------------------------------------------------------------------
total drift: 0.001137 0.011814 0.002704
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -24.4774073086 eV
energy without entropy= -23.9622773458 energy(sigma->0) = -24.30569732
d Force =-0.1658868E+03[-0.355E+03, 0.232E+02] d Energy =-0.7459953E+02-0.913E+02
d Force =-0.4003248E+03[-0.665E+03,-0.136E+03] d Ewald =-0.3198690E+03-0.805E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.235E+05 g(Stress)= 0.000E+00
retain information from N= 2 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 0.0113
eigenvalue spectrum of G is 0.0071 0.0156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.9378022E+02 (-0.1159654E+03)
number of electron 98.0000031 magnetization
augmentation part 8.6022804 magnetization
free energy = -0.118257623378E+03 energy without entropy= -0.117683181519E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 2) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1421740E+02 (-0.1967293E+02)
number of electron 97.9999989 magnetization
augmentation part 8.8355051 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7244
0.7244
free energy = -0.132475022559E+03 energy without entropy= -0.132417736109E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 3) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1486446E+02 (-0.1486100E+02)
number of electron 98.0000015 magnetization
augmentation part 9.3960273 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6677
1.0076 0.3278
free energy = -0.117610563195E+03 energy without entropy= -0.117579753845E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 4) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.3995477E+01 (-0.1698512E+02)
number of electron 97.9999999 magnetization
augmentation part 8.7282226 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7021
1.4551 0.4312 0.2201
free energy = -0.121606040290E+03 energy without entropy= -0.121731269532E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 5) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.4091780E+01 (-0.2545888E+02)
number of electron 98.0000005 magnetization
augmentation part 8.4164822 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7778
2.1079 0.4610 0.3097 0.2326
free energy = -0.117514260735E+03 energy without entropy= -0.117457703146E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 6) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.1387887E+01 (-0.1214443E+02)
number of electron 98.0000025 magnetization
augmentation part 9.0001804 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7691
2.4707 0.4936 0.3742 0.2535 0.2535
free energy = -0.118902147439E+03 energy without entropy= -0.118728471889E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 7) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.4214248E+01 (-0.3799823E+01)
number of electron 98.0000018 magnetization
augmentation part 8.3440487 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7083
2.5849 0.5345 0.3460 0.3460 0.2192 0.2192
free energy = -0.114687899769E+03 energy without entropy= -0.114624427535E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 8) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.7784424E+01 (-0.2709220E+01)
number of electron 98.0000020 magnetization
augmentation part 8.7709309 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6562
2.5905 0.5196 0.5196 0.2969 0.2969 0.1850 0.1850
free energy = -0.106903476064E+03 energy without entropy= -0.106821385871E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 9) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.7463685E+00 (-0.3028173E+01)
number of electron 98.0000014 magnetization
augmentation part 8.7453707 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6279
2.5777 0.6562 0.6562 0.3660 0.2228 0.2228 0.1608 0.1608
free energy = -0.106157107542E+03 energy without entropy= -0.106055440913E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 10) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.1138878E+01 (-0.2600920E+01)
number of electron 98.0000008 magnetization
augmentation part 8.5356442 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5862
2.5720 0.7041 0.7041 0.3918 0.2362 0.2362 0.1713 0.1713 0.0883
free energy = -0.107295985407E+03 energy without entropy= -0.107299032213E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 11) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2394078E+01 (-0.1050254E+01)
number of electron 98.0000010 magnetization
augmentation part 8.6246963 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5526
2.5546 0.7396 0.7396 0.4280 0.2658 0.2658 0.1820 0.1820 0.0841 0.0841
free energy = -0.104901907701E+03 energy without entropy= -0.104932214629E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 12) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.5979582E+00 (-0.8095529E+00)
number of electron 98.0000012 magnetization
augmentation part 8.7625376 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5244
2.5492 0.7525 0.7525 0.4655 0.3014 0.3014 0.1955 0.1955 0.0977 0.0977
0.0594
free energy = -0.104303949459E+03 energy without entropy= -0.104217376637E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 13) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.2560319E+00 (-0.6052895E+00)
number of electron 98.0000014 magnetization
augmentation part 8.7887926 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4989
2.5469 0.7772 0.7772 0.4817 0.3105 0.3105 0.2104 0.2104 0.1178 0.1178
0.0693 0.0567
free energy = -0.104047917586E+03 energy without entropy= -0.103795127706E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 14) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.3818589E+00 (-0.2777462E+00)
number of electron 98.0000021 magnetization
augmentation part 8.7265675 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4763
2.5411 0.8000 0.8000 0.4845 0.3100 0.3100 0.2209 0.2209 0.1482 0.1482
0.0770 0.0770 0.0548
free energy = -0.103666058652E+03 energy without entropy= -0.103404488501E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 15) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1737096E+00 (-0.2839561E-01)
number of electron 98.0000014 magnetization
augmentation part 8.7529735 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4690
2.5492 0.8401 0.8401 0.4155 0.3955 0.3955 0.2396 0.2396 0.1713 0.1713
0.1058 0.0730 0.0730 0.0572
free energy = -0.103492349065E+03 energy without entropy= -0.103089245686E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 16) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.8071884E-02 (-0.4316842E-01)
number of electron 98.0000018 magnetization
augmentation part 8.7171642 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4776
2.5545 0.8762 0.8762 0.5170 0.5170 0.4390 0.2755 0.2755 0.2110 0.1756
0.1408 0.1081 0.0706 0.0706 0.0563
free energy = -0.103500420950E+03 energy without entropy= -0.103227715604E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 17) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.1581818E+00 (-0.1448812E+00)
number of electron 98.0000020 magnetization
augmentation part 8.7472726 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4970
2.5613 0.9995 0.9995 0.6834 0.6834 0.5276 0.2857 0.2857 0.2107 0.1924
0.1291 0.1291 0.0714 0.0714 0.0559 0.0665
free energy = -0.103658602784E+03 energy without entropy= -0.103360537711E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 18) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1013510E+00 (-0.1350811E+00)
number of electron 98.0000011 magnetization
augmentation part 8.7478852 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5027
2.5513 1.1780 1.1780 0.6933 0.6933 0.5715 0.2766 0.2766 0.2332 0.2332
0.1485 0.1485 0.1004 0.0769 0.0656 0.0656 0.0553
free energy = -0.103759953787E+03 energy without entropy= -0.103471580371E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 19) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1464645E+00 (-0.2877217E+00)
number of electron 98.0000016 magnetization
augmentation part 8.8016917 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4910
2.5462 1.1689 1.1689 0.8365 0.6085 0.6085 0.3771 0.2715 0.2715 0.2210
0.1563 0.1563 0.1078 0.0782 0.0782 0.0642 0.0642 0.0546
free energy = -0.103613489259E+03 energy without entropy= -0.103177147834E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 20) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.2964550E-01 (-0.3395062E+00)
number of electron 98.0000011 magnetization
augmentation part 8.8512869 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4747
2.5619 1.1988 1.1988 0.7145 0.7145 0.4969 0.4969 0.2734 0.2734 0.2144
0.1732 0.1396 0.1245 0.0947 0.0807 0.0807 0.0634 0.0634 0.0547
free energy = -0.103583843759E+03 energy without entropy= -0.103148652047E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 21) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1773922E+00 (-0.9299030E-01)
number of electron 98.0000014 magnetization
augmentation part 8.7449979 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4683
2.5464 1.2029 1.2029 0.9784 0.5873 0.4565 0.3823 0.3823 0.2730 0.2730
0.2226 0.1722 0.1405 0.1188 0.0917 0.0805 0.0748 0.0628 0.0628 0.0546
free energy = -0.103406451530E+03 energy without entropy= -0.103003762064E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 22) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.8730330E-02 (-0.6700749E-01)
number of electron 98.0000015 magnetization
augmentation part 8.7589078 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4832
2.5285 1.2575 1.2575 1.2275 0.5353 0.5353 0.4978 0.4978 0.2800 0.2800
0.2094 0.2094 0.1511 0.1511 0.1086 0.0900 0.0750 0.0750 0.0626 0.0626
0.0546
free energy = -0.103397721199E+03 energy without entropy= -0.102921650161E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 23) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.4949920E-02 (-0.1980328E-01)
number of electron 98.0000017 magnetization
augmentation part 8.7590467 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4826
2.5064 1.8366 1.0537 1.0537 0.6535 0.6535 0.4362 0.4362 0.2796 0.2796
0.2428 0.2428 0.1546 0.1546 0.1175 0.0932 0.0932 0.0743 0.0743 0.0626
0.0626 0.0546
free energy = -0.103402671119E+03 energy without entropy= -0.102927819368E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 24) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1774793E-01 (-0.4003686E-01)
number of electron 98.0000015 magnetization
augmentation part 8.7603484 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4858
2.5065 2.0203 1.0515 1.0515 0.6929 0.6929 0.4440 0.4440 0.4014 0.2768
0.2768 0.2165 0.1871 0.1486 0.1486 0.1078 0.0924 0.0838 0.0747 0.0747
0.0626 0.0626 0.0546
free energy = -0.103384923188E+03 energy without entropy= -0.102914015090E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 25) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.4709669E-02 (-0.4842941E-02)
number of electron 98.0000013 magnetization
augmentation part 8.7551111 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4923
2.5388 1.9284 1.1858 1.1858 0.7076 0.7076 0.5256 0.4706 0.4706 0.2784
0.2784 0.2142 0.2008 0.2008 0.1522 0.1522 0.1110 0.0888 0.0888 0.0744
0.0744 0.0626 0.0626 0.0546
free energy = -0.103389632858E+03 energy without entropy= -0.102919029289E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 26) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1305067E-01 (-0.2380106E-01)
number of electron 98.0000015 magnetization
augmentation part 8.7510838 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5007
2.5469 2.0722 1.1691 1.1691 0.8095 0.8095 0.5176 0.5176 0.4247 0.4247
0.2793 0.2793 0.2123 0.1914 0.1710 0.1531 0.1531 0.1110 0.0887 0.0887
0.0744 0.0744 0.0626 0.0626 0.0546
free energy = -0.103376582192E+03 energy without entropy= -0.102893513758E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 27) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.2938843E-02 (-0.2677276E-02)
number of electron 98.0000014 magnetization
augmentation part 8.7611043 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5256
2.6108 2.0462 1.2544 1.2544 0.9757 0.9757 0.5564 0.5564 0.5404 0.4164
0.4164 0.2791 0.2791 0.2141 0.1841 0.1841 0.1530 0.1530 0.1110 0.0888
0.0888 0.0744 0.0744 0.0626 0.0626 0.0546
free energy = -0.103373643350E+03 energy without entropy= -0.102859324641E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 28) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2228206E-02 (-0.9473017E-03)
number of electron 98.0000013 magnetization
augmentation part 8.7570242 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5489
2.6564 2.3482 1.3029 1.2307 1.2307 0.9004 0.5812 0.5812 0.5434 0.5434
0.4191 0.4191 0.2792 0.2792 0.2131 0.1853 0.1853 0.1528 0.1528 0.1109
0.0888 0.0888 0.0744 0.0744 0.0626 0.0626 0.0546
free energy = -0.103375871555E+03 energy without entropy= -0.102874838129E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 29) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.2895600E-03 (-0.7414115E-03)
number of electron 98.0000014 magnetization
augmentation part 8.7580076 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5549
2.5742 2.3000 1.7940 1.1523 1.1523 0.7691 0.7231 0.7231 0.5312 0.5312
0.4473 0.3878 0.3878 0.2792 0.2792 0.2127 0.1855 0.1855 0.1528 0.1528
0.1110 0.0888 0.0888 0.0744 0.0744 0.0626 0.0626 0.0546
free energy = -0.103376161115E+03 energy without entropy= -0.102878037054E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 30) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.5069190E-03 (-0.3404410E-03)
number of electron 98.0000014 magnetization
augmentation part 8.7555528 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5704
2.5666 2.1627 2.1627 1.2110 1.2110 0.8657 0.8657 0.5646 0.5646 0.5819
0.5819 0.4022 0.4022 0.3346 0.2793 0.2793 0.2124 0.1857 0.1857 0.1528
0.1528 0.1109 0.0888 0.0888 0.0744 0.0744 0.0626 0.0626 0.0546
free energy = -0.103376668034E+03 energy without entropy= -0.102879164848E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 31) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.9320143E-04 (-0.1550596E-03)
number of electron 98.0000014 magnetization
augmentation part 8.7558546 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5972
2.7404 2.4003 2.1861 1.2228 1.2228 1.0843 1.0843 0.5564 0.5564 0.5926
0.5926 0.4901 0.4044 0.4044 0.2793 0.2793 0.3127 0.2124 0.1857 0.1857
0.1528 0.1528 0.1109 0.0888 0.0888 0.0744 0.0744 0.0626 0.0626 0.0546
free energy = -0.103376761236E+03 energy without entropy= -0.102878529961E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 32) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.4691723E-03 (-0.6445964E-04)
number of electron 98.0000014 magnetization
augmentation part 8.7573005 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6267
2.7930 2.7930 2.3989 1.2250 1.2250 1.1078 1.1078 0.7198 0.7198 0.5618
0.5618 0.5700 0.4829 0.4011 0.4011 0.2793 0.2793 0.2944 0.2124 0.1857
0.1857 0.1528 0.1528 0.1109 0.0888 0.0888 0.0744 0.0744 0.0546 0.0626
0.0626
free energy = -0.103377230408E+03 energy without entropy= -0.102875050651E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 33) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.2651552E-03 (-0.4736640E-04)
number of electron 98.0000014 magnetization
augmentation part 8.7561568 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6570
3.4582 2.6182 2.1860 1.3158 1.3158 1.2114 1.2114 0.9014 0.9014 0.5598
0.5598 0.5845 0.5845 0.4556 0.4005 0.4005 0.2793 0.2793 0.2945 0.2124
0.1857 0.1857 0.1528 0.1528 0.1109 0.0888 0.0888 0.0744 0.0744 0.0546
0.0626 0.0626
free energy = -0.103377495563E+03 energy without entropy= -0.102877744497E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 34) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.1936999E-03 (-0.5486059E-05)
number of electron 98.0000014 magnetization
augmentation part 8.7572606 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6856
3.8757 2.5470 2.1196 2.1196 1.2130 1.2130 1.1182 0.9818 0.7510 0.7510
0.5615 0.5615 0.6024 0.6024 0.4449 0.4013 0.4013 0.2793 0.2793 0.2949
0.2124 0.1857 0.1857 0.1528 0.1528 0.1109 0.0888 0.0888 0.0744 0.0744
0.0546 0.0626 0.0626
free energy = -0.103377689263E+03 energy without entropy= -0.102877064484E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 35) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.9489111E-04 (-0.1099154E-04)
number of electron 98.0000014 magnetization
augmentation part 8.7568642 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7297
4.8148 2.5775 2.5775 2.0931 1.2220 1.2220 1.1202 1.1202 0.8352 0.8352
0.5595 0.5595 0.5905 0.5905 0.4656 0.4656 0.4005 0.4005 0.2793 0.2793
0.2948 0.2124 0.1857 0.1857 0.1528 0.1528 0.1109 0.0888 0.0888 0.0744
0.0744 0.0546 0.0626 0.0626
free energy = -0.103377784154E+03 energy without entropy= -0.102877493462E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 36) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.5710712E-04 (-0.3335813E-05)
number of electron 98.0000014 magnetization
augmentation part 8.7567803 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7531
5.2005 2.5943 2.5943 2.1308 1.3118 1.3118 1.1837 1.1837 0.8046 0.8046
0.6838 0.6838 0.5597 0.5597 0.5639 0.5639 0.4610 0.4008 0.4008 0.2793
0.2793 0.2948 0.2124 0.1857 0.1857 0.1528 0.1528 0.1109 0.0888 0.0888
0.0744 0.0744 0.0546 0.0626 0.0626
free energy = -0.103377841261E+03 energy without entropy= -0.102877090896E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 37) ---------------------------------------
eigenvalue-minimisations : 81
total energy-change (2. order) :-0.3034716E-04 (-0.9462483E-06)
number of electron 98.0000014 magnetization
augmentation part 8.7567522 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7827
5.7138 2.6733 2.6733 2.2543 1.3302 1.3302 1.2102 1.2102 0.9893 0.9893
0.6847 0.6847 0.5597 0.5597 0.5651 0.5651 0.5666 0.4559 0.4009 0.4009
0.2793 0.2793 0.2948 0.2124 0.1857 0.1857 0.1528 0.1528 0.1109 0.0888
0.0888 0.0744 0.0744 0.0546 0.0626 0.0626
free energy = -0.103377871608E+03 energy without entropy= -0.102877435363E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 38) ---------------------------------------
eigenvalue-minimisations : 81
total energy-change (2. order) :-0.2452104E-04 (-0.1394672E-05)
number of electron 98.0000014 magnetization
augmentation part 8.7566261 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8276
6.2929 3.1616 2.4950 2.4950 1.7350 1.3630 1.1963 1.1963 1.0378 1.0378
0.7477 0.7477 0.5596 0.5596 0.6286 0.6286 0.5606 0.5606 0.4578 0.4009
0.4009 0.2793 0.2793 0.2948 0.2124 0.1857 0.1857 0.1528 0.1528 0.1109
0.0888 0.0888 0.0744 0.0744 0.0546 0.0626 0.0626
free energy = -0.103377896130E+03 energy without entropy= -0.102877844020E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 39) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.1111975E-04 (-0.1089477E-05)
number of electron 98.0000014 magnetization
augmentation part 8.7568481 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8425
6.4582 3.3448 2.6948 2.3370 1.9169 1.1953 1.1953 1.2368 1.2368 0.9282
0.9282 0.7374 0.7374 0.5597 0.5597 0.5911 0.5911 0.5730 0.5730 0.4590
0.4009 0.4009 0.2793 0.2793 0.2948 0.2124 0.1857 0.1857 0.1528 0.1528
0.1109 0.0888 0.0888 0.0744 0.0744 0.0546 0.0626 0.0626
free energy = -0.103377907249E+03 energy without entropy= -0.102877429032E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 40) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.5549250E-05 (-0.1138252E-06)
number of electron 98.0000014 magnetization
augmentation part 8.7568481 magnetization
free energy = -0.103377912799E+03 energy without entropy= -0.102877471011E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201 0.7089 0.6991
(the norm of the test charge is 1.0000)
1-111.6315 2 -82.6182 3 -41.6209 4 -41.9462 5 -41.2798
6 -42.1918 7 -44.9697 8 -42.4566 9 -41.3097 10 -42.7921
11 -41.1249 12 -42.9375 13 -42.5627 14 -42.5540 15 -41.4850
16 -40.6593 17 -40.9018 18 -41.1140 19 -40.8314 20 -42.5307
21 -41.5650 22 -41.0545 23 -40.6742 24 -40.6818 25 -40.7177
26 -41.6178 27 -40.7467 28 -41.3471 29 -73.6312 30 -74.9672
31 -74.1807 32 -74.6759 33 -61.6196 34 -60.3562 35 -62.3025
36 -60.8859 37 -61.9564 38 -62.4151 39 -62.4772 40 -61.8639
E-fermi : -5.2925 XC(G=0): -2.3764 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.7391 2.00000
2 -26.1161 2.00000
3 -26.0877 2.00000
4 -26.0025 2.00000
5 -25.9466 2.00000
6 -25.9187 2.00000
7 -20.5243 2.00000
8 -19.9814 2.00000
9 -16.9531 2.00000
10 -16.8748 2.00000
11 -15.3529 2.00000
12 -14.7215 2.00000
13 -14.5345 2.00000
14 -14.4968 2.00000
15 -13.9501 2.00000
16 -13.8161 2.00000
17 -13.5518 2.00000
18 -11.8958 2.00000
19 -11.3708 2.00000
20 -11.2365 2.00000
21 -10.7162 2.00000
22 -10.2547 2.00000
23 -10.2393 2.00000
24 -10.0523 2.00000
25 -9.9309 2.00000
26 -8.6167 2.00000
27 -8.6098 2.00000
28 -8.5996 2.00000
29 -8.2688 2.00000
30 -7.6157 2.00000
31 -7.5674 2.00000
32 -7.4746 2.00000
33 -7.4636 2.00000
34 -7.1938 2.00000
35 -7.1859 2.00000
36 -6.6426 2.00000
37 -6.1773 2.00000
38 -6.0719 2.00000
39 -5.9300 2.00006
40 -5.9023 2.00014
41 -5.6696 2.02276
42 -5.6449 2.03188
43 -5.4790 2.03320
44 -5.4250 1.89212
45 -5.3713 1.61277
46 -5.3300 1.31149
47 -5.3147 1.18671
48 -5.3083 1.13276
49 -5.2726 0.83242
50 -5.2622 0.74697
51 -5.2498 0.64709
52 -5.2348 0.53337
53 -5.2244 0.45876
54 -5.2188 0.42093
55 -5.2111 0.37005
56 -5.1984 0.29287
57 -5.1921 0.25736
58 -5.1726 0.16016
59 -5.1606 0.10992
60 -5.1017 -0.03931
61 -4.8502 -0.00762
62 -4.8447 -0.00686
63 -4.5069 -0.00000
64 -4.4095 -0.00000
65 -3.9480 -0.00000
66 -3.9399 -0.00000
67 -3.7897 -0.00000
68 -3.5826 -0.00000
69 -3.5392 -0.00000
70 -3.2422 -0.00000
71 -2.7531 -0.00000
72 -2.0789 -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
-25.549 0.040 0.015 -0.052 -0.002 7.848 -0.020 -0.007
0.040 -25.543 -0.031 -0.014 0.051 -0.020 7.846 0.015
0.015 -0.031 -25.599 0.026 0.050 -0.007 0.015 7.872
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7.848 -0.020 -0.007 0.025 0.001 2.286 0.008 0.002
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0.001 -0.025 -0.024 -0.022 7.847 0.000 0.009 0.009
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 95.89178 -344.45933 170.46126 -36.81253 -228.03655 -154.61998
Hartree 1497.68835 895.68385 1634.01330 -25.57724 -202.07044 -105.00995
E(xc) -346.68883 -345.10057 -347.73770 -0.29108 -0.44926 -0.27279
Local -2675.64057 -1621.77078 -2874.65937 82.30774 438.65175 255.43039
n-local -11.13294 -4.22728 3.41895 0.02915 1.18090 6.43052
augment 189.79171 190.05402 189.49097 -0.19514 -0.39808 -0.22067
Kinetic 1205.23180 1171.40609 1186.68307 -12.68118 -10.83676 2.46320
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -32.7508177 -46.3061338 -26.2216532 6.7797180 -1.9584450 4.2007150
in kB -15.5474423 -21.9824112 -12.4479224 3.2184623 -0.9297115 1.9941601
external PRESSURE = -16.6592586 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.481E+02 -.252E+03 0.803E+02 -.537E+02 0.257E+03 -.866E+02 0.557E+01 -.554E+01 0.634E+01 0.372E-02 -.360E-02 0.160E-02
0.146E+03 0.189E+02 -.101E+03 -.181E+03 -.141E+02 0.124E+03 0.426E+02 -.598E+01 -.267E+02 0.226E-03 0.843E-03 -.117E-02
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0.459E+01 0.879E+01 -.903E+01 -.457E+01 -.893E+01 0.942E+01 0.126E+00 0.186E-01 -.792E+00 -.189E-03 -.251E-03 -.371E-03
0.157E+01 -.578E+01 -.841E+01 -.177E+01 0.580E+01 0.808E+01 -.468E-02 0.101E-01 -.234E-01 -.141E-05 0.104E-03 0.135E-03
-.169E+02 0.362E+02 0.524E+01 0.182E+02 -.382E+02 -.580E+01 -.205E+01 0.344E+01 0.105E+01 -.315E-03 0.203E-03 0.312E-03
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0.107E+02 -.675E+01 0.159E+02 -.115E+02 0.918E+01 -.180E+02 0.113E+01 -.280E+01 0.204E+01 -.889E-04 -.480E-03 0.237E-03
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0.117E+02 0.143E+02 0.486E+01 -.250E+02 -.191E+02 -.898E+01 0.660E+01 0.241E+01 0.206E+01 0.972E-03 -.415E-03 -.641E-03
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0.142E+01 -.180E+02 -.115E+02 -.587E+00 0.191E+02 0.104E+02 0.174E+00 0.273E+00 -.178E+00 0.196E-03 0.157E-03 -.385E-03
0.725E+01 0.193E+01 -.768E+00 -.615E+01 -.249E-01 -.190E+00 0.976E+00 0.170E+01 -.811E+00 -.109E-03 -.732E-04 0.390E-03
-.101E+01 -.693E+01 -.793E+00 0.999E+00 0.683E+01 0.840E+00 0.288E-02 -.335E-02 0.299E-02 -.317E-04 0.169E-04 0.199E-04
-.134E-01 0.414E+01 0.544E+01 -.105E+00 -.324E+01 -.494E+01 -.448E-02 0.878E-01 0.659E-01 -.645E-03 0.148E-03 0.488E-05
-.446E+01 -.177E+02 0.193E+00 0.371E+01 0.161E+02 0.452E+00 -.164E+00 -.359E+00 0.170E+00 0.797E-04 0.261E-03 -.117E-03
-.292E+02 -.886E+00 -.794E+01 0.426E+02 0.574E+01 0.120E+02 -.664E+01 -.237E+01 -.198E+01 0.969E-03 -.169E-03 -.370E-03
-.466E+02 -.969E+01 -.414E+02 0.474E+02 0.871E+01 0.422E+02 -.113E+01 0.560E-01 -.105E+01 -.193E-03 -.260E-03 -.354E-03
0.778E+01 0.893E+01 0.575E+01 -.567E+01 -.997E+01 -.387E+01 0.103E+01 -.479E+00 0.887E+00 -.196E-03 -.944E-03 -.462E-03
-.480E+01 -.203E+02 0.774E+01 0.371E+01 0.184E+02 -.682E+01 -.963E+00 -.172E+01 0.838E+00 -.132E-03 0.984E-04 0.265E-03
0.320E+01 0.122E+02 0.103E+00 -.274E+01 -.110E+02 -.643E+00 0.787E-01 0.245E+00 -.976E-01 -.904E-04 -.228E-03 0.301E-03
0.941E-01 -.694E+01 0.780E+00 -.116E+01 0.671E+01 -.610E+00 -.194E+00 -.248E-01 0.295E-01 0.221E-03 0.917E-04 -.521E-04
-.498E+01 -.263E+02 0.119E+02 0.931E+01 0.349E+02 -.161E+02 -.264E+01 -.529E+01 0.258E+01 -.142E-03 0.552E-03 -.402E-03
0.841E+00 -.175E+01 -.169E+01 -.829E+00 0.173E+01 0.169E+01 0.917E-02 -.753E-02 -.775E-02 0.374E-05 -.180E-03 0.883E-04
0.222E+02 -.178E+02 0.865E+01 -.210E+02 0.167E+02 -.827E+01 0.146E+01 -.880E+00 0.441E+00 0.461E-04 -.152E-03 -.655E-04
-.450E+02 -.972E+02 -.421E+02 0.521E+02 0.115E+03 0.437E+02 -.103E+02 -.270E+02 -.341E+01 0.667E-03 0.162E-02 -.720E-03
-.221E+02 0.703E+02 0.425E+02 0.229E+02 -.740E+02 -.466E+02 -.188E+01 0.612E+01 0.798E+01 0.432E-03 0.669E-03 -.932E-04
0.179E+02 0.100E+02 -.425E+02 -.317E+02 -.392E+02 0.575E+02 0.124E+02 0.209E+02 -.171E+02 -.308E-03 0.880E-03 0.118E-02
-.723E+01 0.469E+00 -.162E+02 0.109E+02 0.175E+00 0.172E+02 -.478E+01 0.626E+00 -.217E+01 -.131E-02 0.804E-03 -.127E-03
0.105E+02 0.301E+01 -.239E+02 -.183E+02 0.966E+01 0.278E+02 0.862E+01 -.142E+02 -.442E+01 -.332E-03 -.437E-03 0.592E-03
0.426E+02 0.168E+03 0.285E+02 -.425E+02 -.169E+03 -.296E+02 0.185E+01 0.775E+01 0.396E+01 0.178E-03 0.842E-03 -.501E-03
0.133E+02 0.108E+02 -.859E+01 -.132E+02 -.107E+02 0.867E+01 -.139E+00 -.689E-01 -.699E-01 -.182E-03 0.239E-04 -.147E-04
-.365E+02 0.130E+03 -.246E+02 0.379E+02 -.137E+03 0.245E+02 -.115E+01 0.793E+01 0.661E+00 0.123E-02 0.146E-02 -.513E-03
-.943E+01 0.100E+02 0.171E+02 0.203E+02 -.136E+02 -.139E+02 -.139E+02 0.455E+01 -.418E+01 -.339E-03 0.407E-03 0.337E-03
-.135E+03 0.273E+02 0.938E+02 0.143E+03 -.232E+02 -.101E+03 -.123E+02 -.501E+01 0.108E+02 -.561E-03 0.426E-03 -.394E-03
0.461E+01 -.973E+01 0.713E+01 -.708E+01 0.133E+02 -.857E+01 0.313E+01 -.478E+01 0.194E+01 -.971E-04 0.984E-04 0.346E-03
0.117E+02 -.459E+02 0.109E+02 -.146E+01 0.462E+02 -.835E+01 -.115E+02 -.763E+00 -.240E+01 -.687E-03 0.379E-03 -.460E-03
-----------------------------------------------------------------------------------------------
-.139E+02 0.205E+02 0.243E+02 0.502E-13 0.426E-13 0.888E-14 0.139E+02 -.205E+02 -.243E+02 0.301E-02 0.277E-02 -.146E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.73600 7.41664 7.85737 -0.080887 -0.543353 0.031862
12.76232 1.45427 8.11926 7.298589 -1.159334 -4.458847
3.39305 4.94207 3.53303 -1.684542 -3.332909 1.626014
2.38281 13.37426 3.72734 0.146555 -0.125189 -0.399826
2.23034 6.34905 10.24132 -0.203371 0.036621 -0.350809
2.50736 0.63821 10.00651 -0.831443 1.510142 0.483650
7.15693 4.60216 12.42120 2.548775 6.237944 -2.226835
2.29140 14.10708 2.02414 0.276217 -0.370278 -0.097395
11.07336 3.75181 3.60594 3.211726 -1.030412 0.959510
5.22385 14.82595 0.73584 1.017596 2.632421 -0.577247
5.82265 14.33609 4.95305 -3.259776 1.450368 -2.718535
-0.19421 15.22894 7.24379 -2.101859 2.098325 0.653319
6.50645 1.61951 4.06791 -6.692597 -2.382623 -2.056975
2.53702 13.47229 2.50913 -0.342897 0.529359 0.483129
6.20491 4.58575 1.72549 1.007358 1.394679 -1.309962
12.30917 5.70967 1.84564 2.081261 3.607871 -1.767598
7.08682 9.26009 14.65153 -0.005003 -0.098766 0.049525
1.10256 4.56473 6.13189 -0.123930 0.987073 0.565955
6.92404 6.24960 1.10287 -0.916098 -1.908257 0.815477
7.06443 1.82001 4.23736 6.785538 2.489059 2.039574
9.08164 7.10928 9.12243 -0.307421 -0.924337 -0.209212
4.89502 14.77138 4.16388 3.142393 -1.521308 2.768019
12.81248 6.59717 1.41346 -2.051069 -3.655354 1.765378
14.07932 2.37124 0.57431 0.532218 1.514727 -0.638219
2.51041 4.95405 14.15494 -1.261376 -0.259263 0.199198
3.66650 5.48594 3.26945 1.687030 3.325507 -1.624174
5.60510 12.00162 7.82731 0.021618 -0.026267 -0.016331
13.52409 9.66824 6.24401 2.692100 -2.007994 0.829560
6.37268 2.89593 0.65775 -3.122167 -8.910269 -1.741208
7.37565 2.87439 10.71934 -1.032378 2.406519 3.828241
6.83194 3.77929 12.68337 -1.425295 -8.270166 -2.048380
0.91506 6.91618 7.32748 -1.106425 1.270207 -1.136421
1.90227 1.66115 10.32161 0.838675 -1.507736 -0.505972
5.97010 1.64454 0.38509 1.956409 6.869292 2.882452
4.44889 2.60403 5.40262 -0.093265 0.001514 0.006415
8.16326 5.38475 8.40707 0.251044 1.132726 0.535156
12.39706 3.32626 3.99622 -3.121360 1.011483 -1.011966
13.85353 1.34286 7.41695 -5.201563 -0.843800 3.773004
14.74893 4.58623 14.54339 0.662068 -1.221879 0.500820
-0.15078 8.96590 6.64005 -1.192448 -0.406346 0.099658
-----------------------------------------------------------------------------------
total drift: -0.000140 0.014708 0.000214
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -103.3779127985 eV
energy without entropy= -102.8774710106 energy(sigma->0) = -103.21109887
d Force = 0.1803580E+03[-0.600E+01, 0.367E+03] d Energy = 0.7890051E+02 0.101E+03
d Force = 0.3536687E+03[ 0.115E+03, 0.592E+03] d Ewald = 0.2627013E+03 0.910E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.351E+02 g(Stress)= 0.000E+00
retain information from N= 3 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 283.5183
eigenvalue spectrum of G is850.5332 0.0071 0.0146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.5803622E+01 (-0.2866735E+02)
number of electron 98.0000026 magnetization
augmentation part 8.7020647 magnetization
free energy = -0.109181529204E+03 energy without entropy= -0.108899787473E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 2) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.3801976E+02 (-0.2297592E+02)
number of electron 98.0000030 magnetization
augmentation part 9.0586699 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3116
0.3116
free energy = -0.147201291887E+03 energy without entropy= -0.147125632086E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 3) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.2606449E+02 (-0.9345751E+01)
number of electron 98.0000044 magnetization
augmentation part 8.8651514 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2575
0.2861 0.2289
free energy = -0.121136802807E+03 energy without entropy= -0.121103658017E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 4) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.7828037E+01 (-0.1803290E+01)
number of electron 98.0000021 magnetization
augmentation part 8.8537516 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2507
0.3235 0.3235 0.1053
free energy = -0.113308765968E+03 energy without entropy= -0.113313204049E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 5) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.4506843E+00 (-0.2721919E+01)
number of electron 98.0000032 magnetization
augmentation part 8.6723999 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2491
0.3883 0.3883 0.1534 0.0663
free energy = -0.112858081621E+03 energy without entropy= -0.112746023486E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 6) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1708453E+01 (-0.7616290E+00)
number of electron 98.0000027 magnetization
augmentation part 8.7470607 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2436
0.4397 0.4397 0.1716 0.1041 0.0628
free energy = -0.111149628455E+03 energy without entropy= -0.110903964600E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 7) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.9555565E+00 (-0.8646691E+00)
number of electron 98.0000034 magnetization
augmentation part 8.6920020 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2462
0.4570 0.4570 0.2573 0.1469 0.1030 0.0562
free energy = -0.110194071952E+03 energy without entropy= -0.110028340623E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 8) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2352346E+00 (-0.3820238E+00)
number of electron 98.0000027 magnetization
augmentation part 8.6976585 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2500
0.5238 0.5238 0.2974 0.1737 0.0951 0.0826 0.0540
free energy = -0.109958837320E+03 energy without entropy= -0.109651462990E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 9) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2842432E+00 (-0.2142413E+00)
number of electron 98.0000027 magnetization
augmentation part 8.7750758 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2818
0.6435 0.6435 0.3040 0.3040 0.1337 0.0973 0.0569 0.0714
free energy = -0.109674594075E+03 energy without entropy= -0.109370276915E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 10) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.3405325E+00 (-0.1035803E+00)
number of electron 98.0000030 magnetization
augmentation part 8.7442522 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3206
0.8433 0.8433 0.3766 0.3766 0.1451 0.0935 0.0568 0.0750 0.0750
free energy = -0.109334061623E+03 energy without entropy= -0.108918370993E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 11) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.4798497E+00 (-0.3053941E+00)
number of electron 98.0000031 magnetization
augmentation part 8.7281415 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2873
0.8304 0.8304 0.3733 0.3733 0.1456 0.0915 0.0748 0.0748 0.0568 0.0219
free energy = -0.108854211957E+03 energy without entropy= -0.108599748488E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 12) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.7717483E-01 (-0.3653415E-02)
number of electron 98.0000031 magnetization
augmentation part 8.7290679 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3025
0.9543 0.9543 0.3819 0.3819 0.1540 0.1009 0.1009 0.0908 0.0566 0.0760
0.0760
free energy = -0.108777037127E+03 energy without entropy= -0.108485601997E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 13) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.5729159E+00 (-0.1079914E+00)
number of electron 98.0000025 magnetization
augmentation part 8.7751642 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2858
0.8618 0.8618 0.5336 0.2826 0.2826 0.1238 0.1238 0.0805 0.0805 0.0569
0.0710 0.0710
free energy = -0.109349952983E+03 energy without entropy= -0.109131820752E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 14) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.6969021E+00 (-0.4413580E+00)
number of electron 98.0000029 magnetization
augmentation part 8.7288895 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2786
0.8451 0.8451 0.5557 0.2893 0.2560 0.2560 0.1446 0.0994 0.0566 0.0731
0.0731 0.0637 0.0637
free energy = -0.108653050846E+03 energy without entropy= -0.108316510222E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 15) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.4570171E-01 (-0.1099662E+00)
number of electron 98.0000030 magnetization
augmentation part 8.7284207 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3411
1.0575 1.0575 0.6767 0.6767 0.3286 0.3286 0.1349 0.1081 0.0694 0.0694
0.0753 0.0753 0.0568 0.0601
free energy = -0.108607349140E+03 energy without entropy= -0.108220390937E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 16) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.3006772E+00 (-0.2874515E+00)
number of electron 98.0000025 magnetization
augmentation part 8.8040642 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3443
1.1491 1.1491 0.7048 0.7048 0.3308 0.3308 0.1602 0.1175 0.1175 0.0679
0.0679 0.0737 0.0737 0.0566 0.0600
free energy = -0.108908026372E+03 energy without entropy= -0.108474696760E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 17) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.3240046E-01 (-0.3822319E-01)
number of electron 98.0000023 magnetization
augmentation part 8.7247333 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3433
1.4588 0.9932 0.7197 0.7197 0.3304 0.3304 0.1921 0.1231 0.1231 0.1025
0.0679 0.0679 0.0744 0.0744 0.0567 0.0592
free energy = -0.108875625913E+03 energy without entropy= -0.108482770207E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 18) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1367101E+00 (-0.4455668E-01)
number of electron 98.0000023 magnetization
augmentation part 8.8032556 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3657
1.5658 1.0714 0.7724 0.7724 0.4312 0.3282 0.3282 0.2326 0.1298 0.1118
0.0682 0.0682 0.0748 0.0748 0.0567 0.0595 0.0702
free energy = -0.108738915777E+03 energy without entropy= -0.108319966952E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 19) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2731138E+00 (-0.9521926E-01)
number of electron 98.0000026 magnetization
augmentation part 8.7486109 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3616
1.5720 1.1155 0.7846 0.7846 0.4409 0.3429 0.3429 0.2619 0.1468 0.1333
0.1109 0.0681 0.0681 0.0733 0.0733 0.0741 0.0567 0.0593
free energy = -0.108465802016E+03 energy without entropy= -0.107928065471E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 20) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.8720908E-01 (-0.1181778E-01)
number of electron 98.0000026 magnetization
augmentation part 8.7913341 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3865
1.5059 1.5059 0.8162 0.8162 0.6292 0.4207 0.3309 0.3309 0.2021 0.1305
0.1113 0.0681 0.0681 0.0780 0.0734 0.0734 0.0567 0.0594 0.0673
free energy = -0.108553011097E+03 energy without entropy= -0.108005153604E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 21) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2326126E-01 (-0.1763516E-01)
number of electron 98.0000026 magnetization
augmentation part 8.7455472 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3821
1.5552 1.5552 0.8255 0.8255 0.6896 0.4232 0.3283 0.3283 0.1977 0.1392
0.1283 0.1122 0.0681 0.0681 0.0740 0.0740 0.0725 0.0567 0.0594 0.0611
free energy = -0.108529749836E+03 energy without entropy= -0.108034200616E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 22) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.3157953E-02 (-0.1067413E-02)
number of electron 98.0000026 magnetization
augmentation part 8.7409196 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3805
1.6077 1.6077 0.8334 0.8334 0.7383 0.4250 0.3258 0.3258 0.2119 0.2119
0.1303 0.1117 0.0681 0.0681 0.0840 0.0789 0.0730 0.0730 0.0567 0.0594
0.0659
free energy = -0.108532907789E+03 energy without entropy= -0.108019453318E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 23) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2397690E-01 (-0.1942322E-02)
number of electron 98.0000026 magnetization
augmentation part 8.7392434 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4431
2.2929 1.1265 1.0817 1.0817 0.8219 0.8219 0.3911 0.3911 0.3319 0.3319
0.2033 0.1305 0.1114 0.0681 0.0681 0.0934 0.0748 0.0734 0.0734 0.0567
0.0594 0.0637
free energy = -0.108508930891E+03 energy without entropy= -0.107984518441E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 24) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2976704E-01 (-0.1140893E-01)
number of electron 98.0000028 magnetization
augmentation part 8.7306120 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4522
2.3306 1.1825 1.1825 1.1350 0.8118 0.8118 0.4863 0.3314 0.3314 0.3711
0.3513 0.2034 0.1305 0.1114 0.0681 0.0681 0.0933 0.0748 0.0734 0.0734
0.0567 0.0594 0.0637
free energy = -0.108479163846E+03 energy without entropy= -0.107964035209E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 25) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1755966E-01 (-0.7717450E-03)
number of electron 98.0000028 magnetization
augmentation part 8.7328717 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4687
2.3434 1.3596 1.3596 1.1002 0.8114 0.8114 0.6405 0.3338 0.3338 0.3763
0.3520 0.3520 0.2030 0.1305 0.1114 0.0681 0.0681 0.0933 0.0748 0.0734
0.0734 0.0567 0.0594 0.0637
free energy = -0.108496723509E+03 energy without entropy= -0.107977577620E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 26) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1970664E-02 (-0.1024206E-02)
number of electron 98.0000028 magnetization
augmentation part 8.7315164 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5023
2.3625 1.6552 1.6552 1.0488 0.8173 0.8173 0.7048 0.7048 0.3327 0.3327
0.3757 0.3757 0.2986 0.2030 0.1305 0.1114 0.0681 0.0681 0.0933 0.0748
0.0734 0.0734 0.0567 0.0594 0.0637
free energy = -0.108494752845E+03 energy without entropy= -0.107985179261E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 27) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2353454E-02 (-0.4659716E-03)
number of electron 98.0000028 magnetization
augmentation part 8.7289124 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5461
2.3932 1.9275 1.9275 1.0313 0.9807 0.9807 0.8186 0.8186 0.5547 0.3327
0.3327 0.3589 0.3589 0.3070 0.2030 0.1305 0.1114 0.0681 0.0681 0.0933
0.0748 0.0734 0.0734 0.0567 0.0594 0.0637
free energy = -0.108497106299E+03 energy without entropy= -0.108001678709E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 28) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2038942E-02 (-0.3234486E-03)
number of electron 98.0000028 magnetization
augmentation part 8.7300077 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5413
2.4621 1.7686 1.7686 1.1619 1.1619 0.8182 0.8182 0.9586 0.5944 0.3330
0.3330 0.3623 0.3508 0.3508 0.2982 0.2030 0.1305 0.1114 0.0681 0.0681
0.0933 0.0748 0.0734 0.0734 0.0567 0.0594 0.0637
free energy = -0.108499145241E+03 energy without entropy= -0.107999679925E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 29) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.7784872E-03 (-0.4518518E-03)
number of electron 98.0000028 magnetization
augmentation part 8.7281874 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5545
2.6545 1.7097 1.5312 1.5312 1.1582 0.8181 0.8181 0.8637 0.6208 0.6208
0.4169 0.3695 0.3695 0.3328 0.3328 0.3035 0.2030 0.1305 0.1114 0.0681
0.0681 0.0933 0.0748 0.0734 0.0734 0.0567 0.0594 0.0637
free energy = -0.108498366753E+03 energy without entropy= -0.108008843337E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 30) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.4265019E-03 (-0.2467256E-04)
number of electron 98.0000028 magnetization
augmentation part 8.7286804 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5912
2.9053 2.1102 1.5363 1.5363 1.1175 0.8181 0.8181 0.9236 0.9236 0.6603
0.6603 0.3329 0.3329 0.3631 0.3631 0.3645 0.3042 0.2030 0.1305 0.1114
0.0681 0.0681 0.0933 0.0748 0.0734 0.0734 0.0567 0.0594 0.0637
free energy = -0.108498793255E+03 energy without entropy= -0.108006504239E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 31) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.1323381E-03 (-0.1635662E-04)
number of electron 98.0000028 magnetization
augmentation part 8.7286364 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6197
2.7651 2.1539 1.6378 1.6378 1.4071 1.0511 1.0511 0.8181 0.8181 0.7473
0.7473 0.6122 0.3329 0.3329 0.3640 0.3640 0.3701 0.3036 0.2030 0.1305
0.1114 0.0681 0.0681 0.0933 0.0748 0.0734 0.0734 0.0567 0.0594 0.0637
free energy = -0.108498925593E+03 energy without entropy= -0.108007101391E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 32) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) : 0.2992529E-04 (-0.9289908E-05)
number of electron 98.0000028 magnetization
augmentation part 8.7288022 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6649
2.7564 2.7564 1.9440 1.6096 1.6096 1.0312 1.0312 1.0276 0.8181 0.8181
0.7477 0.7477 0.5744 0.3329 0.3329 0.3638 0.3638 0.3681 0.3037 0.2030
0.1305 0.1114 0.0681 0.0681 0.0933 0.0748 0.0734 0.0734 0.0567 0.0594
0.0637
free energy = -0.108498895668E+03 energy without entropy= -0.108005456872E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 33) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) :-0.9203808E-04 (-0.1017551E-04)
number of electron 98.0000028 magnetization
augmentation part 8.7294161 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6898
3.1846 2.6750 1.7955 1.6127 1.6127 1.2880 1.1057 1.1057 0.8181 0.8181
0.8972 0.7242 0.7242 0.5715 0.3329 0.3329 0.3638 0.3638 0.3691 0.3036
0.2030 0.1305 0.1114 0.0681 0.0681 0.0933 0.0748 0.0734 0.0734 0.0567
0.0594 0.0637
free energy = -0.108498987706E+03 energy without entropy= -0.108003277354E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 34) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.1024654E-03 (-0.1548438E-05)
number of electron 98.0000028 magnetization
augmentation part 8.7293255 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7134
3.0764 3.0764 2.0868 1.6333 1.6333 1.6813 0.8181 0.8181 0.9860 0.9860
0.9047 0.7556 0.7556 0.5938 0.5938 0.3329 0.3329 0.3690 0.3638 0.3638
0.3036 0.2030 0.1305 0.1114 0.0681 0.0681 0.0933 0.0748 0.0734 0.0734
0.0567 0.0594 0.0637
free energy = -0.108499090171E+03 energy without entropy= -0.108003544937E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 35) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.2285831E-04 (-0.8454686E-06)
number of electron 98.0000028 magnetization
augmentation part 8.7294690 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7642
3.8928 3.0753 2.3843 1.8257 1.6388 1.6388 1.0544 1.0544 0.8181 0.8181
0.9214 0.9214 0.8533 0.6882 0.6882 0.5685 0.3329 0.3329 0.3690 0.3638
0.3638 0.3036 0.2030 0.1305 0.1114 0.0681 0.0681 0.0933 0.0748 0.0734
0.0734 0.0567 0.0594 0.0637
free energy = -0.108499113030E+03 energy without entropy= -0.108003164656E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 36) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.1943769E-04 (-0.1561383E-05)
number of electron 98.0000028 magnetization
augmentation part 8.7294218 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7928
4.7040 2.6288 2.6288 2.1010 1.6333 1.6333 1.0643 1.0643 0.8181 0.8181
0.9755 0.9755 0.8342 0.8342 0.6656 0.6656 0.5631 0.3329 0.3329 0.3638
0.3638 0.3690 0.3036 0.2030 0.1305 0.1114 0.0681 0.0681 0.0933 0.0748
0.0734 0.0734 0.0567 0.0594 0.0637
free energy = -0.108499132467E+03 energy without entropy= -0.108003071839E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 37) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.7413896E-05 (-0.2437027E-06)
number of electron 98.0000028 magnetization
augmentation part 8.7294218 magnetization
free energy = -0.108499139881E+03 energy without entropy= -0.108003067563E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201 0.7089 0.6991
(the norm of the test charge is 1.0000)
1-111.5402 2 -82.6815 3 -40.4299 4 -41.8653 5 -41.2041
6 -42.7073 7 -41.9276 8 -42.4504 9 -41.7961 10 -43.0608
11 -40.8984 12 -43.3072 13 -40.7879 14 -42.5700 15 -41.2728
16 -40.6416 17 -40.8044 18 -41.0044 19 -40.6757 20 -40.7340
21 -41.5497 22 -40.8515 23 -40.6516 24 -40.5957 25 -40.6221
26 -40.4367 27 -40.6663 28 -41.5351 29 -73.6986 30 -74.9523
31 -74.6137 32 -74.6310 33 -61.4026 34 -60.4291 35 -62.2337
36 -60.7407 37 -61.6699 38 -62.4514 39 -62.4038 40 -61.6707
E-fermi : -5.2344 XC(G=0): -2.3680 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.8159 2.00000
2 -26.0235 2.00000
3 -25.9970 2.00000
4 -25.9167 2.00000
5 -25.8596 2.00000
6 -25.8398 2.00000
7 -20.9603 2.00000
8 -18.8309 2.00000
9 -16.8335 2.00000
10 -16.4905 2.00000
11 -15.7007 2.00000
12 -15.0085 2.00000
13 -14.8347 2.00000
14 -14.7096 2.00000
15 -14.1059 2.00000
16 -13.7602 2.00000
17 -13.4846 2.00000
18 -11.9389 2.00000
19 -11.6952 2.00000
20 -11.3243 2.00000
21 -10.3332 2.00000
22 -10.1031 2.00000
23 -10.0056 2.00000
24 -9.6081 2.00000
25 -9.2357 2.00000
26 -9.1731 2.00000
27 -8.8131 2.00000
28 -8.5594 2.00000
29 -8.5113 2.00000
30 -7.7057 2.00000
31 -7.5222 2.00000
32 -7.5210 2.00000
33 -7.5086 2.00000
34 -7.4657 2.00000
35 -7.4609 2.00000
36 -6.9605 2.00000
37 -6.3274 2.00000
38 -6.2475 2.00000
39 -5.9272 2.00001
40 -5.8264 2.00023
41 -5.5702 2.03891
42 -5.5554 2.04566
43 -5.4263 2.04089
44 -5.3724 1.91266
45 -5.3119 1.60484
46 -5.2638 1.24606
47 -5.2553 1.17614
48 -5.2430 1.07327
49 -5.2192 0.87187
50 -5.2061 0.76327
51 -5.1947 0.67121
52 -5.1800 0.55796
53 -5.1659 0.45677
54 -5.1584 0.40591
55 -5.1534 0.37278
56 -5.1412 0.29837
57 -5.1318 0.24573
58 -5.1170 0.17209
59 -5.0986 0.09536
60 -4.9087 -0.04350
61 -4.7551 -0.00363
62 -4.7438 -0.00285
63 -4.4152 -0.00000
64 -4.3167 -0.00000
65 -3.8061 -0.00000
66 -3.7819 -0.00000
67 -3.6399 -0.00000
68 -3.6114 -0.00000
69 -3.0205 -0.00000
70 -2.7392 -0.00000
71 -2.6351 -0.00000
72 -1.4462 -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
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0.036 -25.468 -0.030 -0.016 0.050 -0.017 7.805 0.015
0.018 -0.030 -25.525 0.024 0.051 -0.009 0.015 7.833
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 98.68392 -349.84341 186.26333 -54.33084 -226.49444 -158.04338
Hartree 1503.67075 898.60398 1643.81132 -25.97416 -206.07551 -107.66921
E(xc) -346.37778 -344.73664 -347.37337 -0.28073 -0.44064 -0.31529
Local -2688.01702 -1625.52430 -2900.65307 92.68308 442.70762 261.43367
n-local -9.09748 -1.51034 4.31265 1.39111 -0.12606 5.85093
augment 189.48472 189.69304 189.14268 -0.13306 -0.28513 -0.19111
Kinetic 1201.09778 1166.41044 1184.19608 -14.71591 -7.54192 4.08226
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -38.4472460 -54.7993670 -28.1925132 -1.3605043 1.7439295 5.1478766
in kB -18.2516462 -26.0143121 -13.3835275 -0.6458575 0.8278768 2.4437959
external PRESSURE = -19.2164953 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.498E+02 -.255E+03 0.824E+02 -.555E+02 0.260E+03 -.886E+02 0.550E+01 -.538E+01 0.617E+01 -.311E-02 -.674E-02 0.661E-02
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-.378E+02 0.133E+03 -.266E+02 0.390E+02 -.140E+03 0.266E+02 -.813E+00 0.820E+01 0.547E+00 -.236E-02 0.383E-02 0.364E-03
-.139E+02 0.115E+02 0.152E+02 0.268E+02 -.157E+02 -.114E+02 -.152E+02 0.494E+01 -.451E+01 0.295E-02 -.915E-03 0.223E-02
-.134E+03 0.261E+02 0.941E+02 0.140E+03 -.217E+02 -.101E+03 -.113E+02 -.517E+01 0.102E+02 -.192E-02 -.213E-02 -.113E-02
0.456E+01 -.957E+01 0.734E+01 -.717E+01 0.135E+02 -.888E+01 0.328E+01 -.522E+01 0.207E+01 0.238E-02 0.357E-02 -.146E-02
0.107E+02 -.461E+02 0.103E+02 0.207E+00 0.460E+02 -.753E+01 -.118E+02 -.531E+00 -.263E+01 0.304E-02 -.299E-03 0.222E-02
-----------------------------------------------------------------------------------------------
-.138E+02 0.212E+02 0.248E+02 -.158E-14 0.284E-13 0.178E-14 0.138E+02 -.212E+02 -.248E+02 0.687E-02 0.108E-01 -.361E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.73600 7.41664 7.85737 -0.172679 -0.385291 -0.070199
12.78511 1.43889 8.10935 7.091278 -1.202531 -4.314145
3.35641 4.86960 3.56839 0.929763 1.855873 -0.882520
2.38599 13.37154 3.71866 0.128755 -0.141449 -0.338545
2.22592 6.34985 10.23370 -0.190223 0.035221 -0.327324
2.48933 0.67098 10.01700 -0.084359 0.262301 0.101744
7.21236 4.73785 12.37275 -1.271772 -3.558540 0.736614
2.29739 14.09903 2.02204 0.184763 -0.149171 -0.272135
11.14307 3.72945 3.62677 2.397341 -0.764157 0.711371
5.24584 14.88284 0.72339 1.193048 3.034725 -0.632927
5.75192 14.36756 4.89407 -3.307353 1.470139 -2.765778
-0.23970 15.27440 7.25792 -2.141553 2.133094 0.633248
6.36080 1.56765 4.02314 3.248925 1.254077 1.033642
2.52957 13.48379 2.51960 -0.252587 0.316085 0.601182
6.22679 4.61616 1.69710 1.102677 1.918522 -1.261096
12.35434 5.78798 1.80728 1.534975 2.670661 -1.312464
7.08671 9.25795 14.65260 -0.003562 -0.069667 0.034900
1.09987 4.58615 6.14418 -0.129809 0.977778 0.539108
6.90414 6.20813 1.12058 -1.039101 -2.253013 0.920351
7.21210 1.87418 4.28175 -3.230539 -1.092377 -0.990761
9.07496 7.08922 9.11788 -0.285222 -1.014380 -0.178637
4.96320 14.73837 4.22393 3.194154 -1.577675 2.796726
12.76796 6.51784 1.45178 -1.517617 -2.694801 1.308446
14.09087 2.40412 0.56046 0.600000 1.603499 -0.696552
2.48303 4.94843 14.15927 -1.308072 -0.294834 0.219499
3.70318 5.55825 3.23413 -0.922111 -1.872119 0.890442
5.60557 12.00105 7.82695 0.020538 -0.030651 -0.011981
13.58252 9.62465 6.26201 2.620401 -2.037536 0.832698
6.35575 2.86052 0.65441 -2.816635 -8.249871 -1.530081
7.35325 2.92662 10.80242 -1.553678 2.374732 5.162803
6.80089 3.59947 12.63908 2.909341 1.495723 -6.303019
0.89104 6.94375 7.30281 -1.267476 1.498143 -1.181630
1.92045 1.62843 10.31063 0.092163 -0.259906 -0.122644
5.96182 1.63582 0.41304 1.511162 5.605428 2.558758
4.44687 2.60406 5.40276 -0.019168 0.005105 -0.039951
8.16871 5.40933 8.41869 0.329705 1.123588 0.577860
12.32931 3.34822 3.97426 -2.315649 0.734942 -0.750114
13.87613 1.31487 7.41202 -4.951258 -0.834395 3.656195
14.76330 4.55970 14.55426 0.659262 -1.288040 0.522367
-0.17667 8.95707 6.64222 -0.967826 -0.599232 0.144549
-----------------------------------------------------------------------------------
total drift: 0.010138 0.012487 0.000529
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -108.4991398814 eV
energy without entropy= -108.0030675633 energy(sigma->0) = -108.33378244
d Force = 0.6284914E+01[ 0.209E+01, 0.105E+02] d Energy = 0.5121227E+01 0.116E+01
d Force =-0.1168320E+02[-0.250E+02, 0.159E+01] d Ewald =-0.1321013E+02 0.153E+01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.244E+02 g(Stress)= 0.000E+00
retain information from N= 2 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 0.1526
eigenvalue spectrum of G is 0.0155 0.2896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 1) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.7486682E+02 (-0.2002394E+03)
number of electron 97.9999957 magnetization
augmentation part 9.4393333 magnetization
free energy = -0.336323171791E+02 energy without entropy= -0.333883345306E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 2) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.4651890E+02 (-0.2728437E+02)
number of electron 97.9999947 magnetization
augmentation part 10.1107854 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2625
0.2625
free energy = -0.801512132863E+02 energy without entropy= -0.802590853784E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 3) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.2790634E+02 (-0.4680018E+01)
number of electron 97.9999953 magnetization
augmentation part 9.2724772 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9907
1.6493 0.3321
free energy = -0.522448778852E+02 energy without entropy= -0.522562786625E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 4) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.5400481E+02 (-0.3046621E+02)
number of electron 97.9999956 magnetization
augmentation part 10.5539776 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2391
3.0098 0.4585 0.2491
free energy = -0.106249685174E+03 energy without entropy= -0.106261868794E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 5) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.8915980E+01 (-0.3116217E+02)
number of electron 97.9999956 magnetization
augmentation part 9.4756181 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9209
2.5157 0.4469 0.4469 0.2740
free energy = -0.973337055573E+02 energy without entropy= -0.972406238513E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 6) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.3898564E+02 (-0.6756734E+01)
number of electron 97.9999953 magnetization
augmentation part 9.7036384 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7787
2.1423 0.5506 0.5506 0.2516 0.3986
free energy = -0.583480611167E+02 energy without entropy= -0.581798643586E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 7) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.9273595E+01 (-0.3756811E+01)
number of electron 97.9999958 magnetization
augmentation part 9.4877100 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6533
2.0711 0.4953 0.4953 0.3738 0.2422 0.2422
free energy = -0.490744661173E+02 energy without entropy= -0.490259792583E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 8) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.5739436E+01 (-0.2108768E+01)
number of electron 97.9999949 magnetization
augmentation part 9.4128092 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5913
2.0477 0.5719 0.4203 0.4203 0.2829 0.2829 0.1129
free energy = -0.433350298176E+02 energy without entropy= -0.433010540068E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 9) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.4346808E+00 (-0.1230605E+01)
number of electron 97.9999952 magnetization
augmentation part 9.5519121 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5532
2.1246 0.5047 0.5047 0.4913 0.2911 0.2911 0.1212 0.0970
free energy = -0.429003490205E+02 energy without entropy= -0.427082558863E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 10) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.2185336E+01 (-0.2024300E+00)
number of electron 97.9999951 magnetization
augmentation part 9.4922474 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5709
2.2376 0.6845 0.6845 0.3992 0.3169 0.3169 0.2052 0.2052 0.0883
free energy = -0.407150133246E+02 energy without entropy= -0.404188119325E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 11) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.1224575E+01 (-0.5524770E+00)
number of electron 97.9999957 magnetization
augmentation part 9.3015180 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5664
2.3054 0.7777 0.7777 0.4389 0.4389 0.3447 0.2566 0.1241 0.1241 0.0761
free energy = -0.394904386702E+02 energy without entropy= -0.394411968986E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 12) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1419154E+01 (-0.3841489E+00)
number of electron 97.9999958 magnetization
augmentation part 9.2427262 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5669
2.1690 0.9303 0.9303 0.4729 0.4729 0.4341 0.2601 0.2141 0.1529 0.1201
0.0799
free energy = -0.380712851196E+02 energy without entropy= -0.379397138179E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 13) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2191636E+01 (-0.2227322E+01)
number of electron 97.9999951 magnetization
augmentation part 9.5858107 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5391
2.1087 0.9907 0.9907 0.4972 0.4972 0.4461 0.2449 0.2449 0.1613 0.0968
0.0968 0.0940
free energy = -0.402629209263E+02 energy without entropy= -0.402598846717E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 14) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1765000E+01 (-0.7351281E+00)
number of electron 97.9999952 magnetization
augmentation part 9.5070456 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5098
2.0874 1.0063 1.0063 0.5014 0.5014 0.4630 0.2341 0.2341 0.1866 0.1118
0.1118 0.1057 0.0771
free energy = -0.384979211006E+02 energy without entropy= -0.384989963974E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 15) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1022745E+01 (-0.1089028E+00)
number of electron 97.9999951 magnetization
augmentation part 9.4144720 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4904
2.0578 1.0316 1.0316 0.4872 0.4872 0.4898 0.2454 0.2454 0.1757 0.1757
0.1319 0.1319 0.0867 0.0867
free energy = -0.374751762129E+02 energy without entropy= -0.373432388285E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 16) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.6512722E-01 (-0.6448666E-01)
number of electron 97.9999951 magnetization
augmentation part 9.4537679 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4767
2.0625 1.0807 1.0807 0.4837 0.4837 0.4460 0.2463 0.2463 0.2451 0.2451
0.1548 0.1111 0.0941 0.0941 0.0760
free energy = -0.374100489920E+02 energy without entropy= -0.372411741379E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 17) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.7280570E-01 (-0.1016293E-01)
number of electron 97.9999952 magnetization
augmentation part 9.4440766 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5215
2.1128 1.3075 1.3075 0.5416 0.5416 0.4936 0.4936 0.3686 0.2606 0.1905
0.1905 0.1228 0.1228 0.1183 0.0814 0.0906
free energy = -0.373372432933E+02 energy without entropy= -0.371876117102E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 18) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.4578145E+00 (-0.2384202E+00)
number of electron 97.9999952 magnetization
augmentation part 9.4471049 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5492
2.2615 1.4869 1.4869 0.7204 0.7204 0.4927 0.4927 0.3693 0.2572 0.2119
0.2119 0.1271 0.1271 0.1122 0.0944 0.0820 0.0820
free energy = -0.368794288372E+02 energy without entropy= -0.365296317807E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 19) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1793017E+00 (-0.2498464E+00)
number of electron 97.9999952 magnetization
augmentation part 9.4029801 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5366
2.2709 1.3495 1.3495 0.9318 0.9318 0.5028 0.5028 0.3801 0.2551 0.2259
0.2259 0.1316 0.1316 0.1041 0.1041 0.0808 0.0899 0.0899
free energy = -0.367001271210E+02 energy without entropy= -0.363693687841E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 20) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1346644E+00 (-0.1643622E+00)
number of electron 97.9999955 magnetization
augmentation part 9.3254243 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5011
2.0586 1.2528 1.2528 1.0169 1.0169 0.5130 0.5130 0.3745 0.2570 0.2229
0.2229 0.1303 0.1303 0.1050 0.1050 0.1058 0.0985 0.0807 0.0630
free energy = -0.365654627274E+02 energy without entropy= -0.362920481437E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 21) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1579201E+00 (-0.6131285E-01)
number of electron 97.9999957 magnetization
augmentation part 9.3058350 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4948
2.1810 1.3150 1.3150 0.9853 0.9853 0.5000 0.5000 0.3532 0.2594 0.2321
0.2321 0.1704 0.1704 0.1244 0.1244 0.1024 0.1024 0.0831 0.0831 0.0764
free energy = -0.364075426065E+02 energy without entropy= -0.360607551810E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 22) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.3575719E-02 (-0.2767205E-01)
number of electron 97.9999957 magnetization
augmentation part 9.3284574 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4984
2.4287 1.3626 1.3626 0.9714 0.9714 0.4775 0.4775 0.3440 0.2594 0.2594
0.2600 0.2207 0.2207 0.1375 0.1375 0.1240 0.1048 0.1048 0.0901 0.0813
0.0707
free energy = -0.364111183256E+02 energy without entropy= -0.360409093372E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 23) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2271108E+00 (-0.9923854E-01)
number of electron 97.9999956 magnetization
augmentation part 9.3340021 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5072
2.3145 1.4730 1.4730 0.8989 0.8989 0.5699 0.5699 0.4889 0.4889 0.3343
0.2570 0.1985 0.1985 0.1937 0.1328 0.1328 0.1051 0.1051 0.0893 0.0816
0.0842 0.0697
free energy = -0.366382291309E+02 energy without entropy= -0.363403225414E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 24) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1310100E+00 (-0.1522817E+00)
number of electron 97.9999954 magnetization
augmentation part 9.2755901 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5008
2.0283 1.4825 1.4825 1.0100 1.0100 0.5765 0.5765 0.5528 0.5528 0.4377
0.2559 0.2176 0.2176 0.1601 0.1601 0.1266 0.1266 0.1055 0.1055 0.0906
0.0906 0.0813 0.0698
free energy = -0.367692391552E+02 energy without entropy= -0.365595277999E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 25) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1750713E+00 (-0.1011411E-01)
number of electron 97.9999954 magnetization
augmentation part 9.3231355 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5028
1.7254 1.7254 1.2999 1.1333 1.1333 0.7545 0.7545 0.5163 0.5163 0.3136
0.3136 0.2396 0.2303 0.2303 0.1904 0.1904 0.1305 0.1305 0.1051 0.1051
0.0813 0.0890 0.0890 0.0698
free energy = -0.365941678967E+02 energy without entropy= -0.362636085072E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 26) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.7341086E-01 (-0.8783604E-01)
number of electron 97.9999953 magnetization
augmentation part 9.3530183 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4944
1.8961 1.8961 1.1318 1.1318 0.8899 0.8899 0.5514 0.5514 0.5519 0.4362
0.3083 0.3083 0.2431 0.2136 0.1845 0.1845 0.1923 0.1296 0.1296 0.1052
0.1052 0.0813 0.0889 0.0889 0.0698
free energy = -0.365207570395E+02 energy without entropy= -0.361536690649E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 27) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.7639044E-01 (-0.6206743E-02)
number of electron 97.9999953 magnetization
augmentation part 9.3344197 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5116
2.0611 2.0611 1.2053 1.2053 0.8052 0.8052 0.5747 0.5747 0.5644 0.4509
0.4509 0.4074 0.3040 0.2254 0.2254 0.2078 0.1861 0.1861 0.1303 0.1303
0.1051 0.1051 0.0813 0.0889 0.0889 0.0698
free energy = -0.364443665994E+02 energy without entropy= -0.360831640631E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 28) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1192634E+00 (-0.7628534E-02)
number of electron 97.9999954 magnetization
augmentation part 9.3436509 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5122
2.0291 2.0291 1.2106 1.2106 0.8498 0.7579 0.7579 0.5875 0.5875 0.4979
0.4979 0.3182 0.3182 0.3274 0.2408 0.2408 0.1860 0.1860 0.1957 0.1303
0.1303 0.1051 0.1051 0.0813 0.0889 0.0889 0.0698
free energy = -0.363251032278E+02 energy without entropy= -0.359078721091E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 29) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1274037E-01 (-0.5348537E-02)
number of electron 97.9999955 magnetization
augmentation part 9.3375740 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5351
2.0899 2.0899 1.2645 1.2645 0.7579 0.7579 0.8287 0.8287 0.6404 0.6404
0.4705 0.4705 0.3715 0.3715 0.2972 0.2330 0.2330 0.2008 0.1859 0.1859
0.1303 0.1303 0.1051 0.1051 0.0813 0.0889 0.0889 0.0698
free energy = -0.363123628529E+02 energy without entropy= -0.358939295783E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 30) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1046748E-01 (-0.1114948E-01)
number of electron 97.9999956 magnetization
augmentation part 9.3427781 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5500
2.2723 2.2723 1.1320 1.1320 1.0058 1.0058 0.6817 0.6817 0.7088 0.7088
0.5339 0.5339 0.4903 0.3392 0.3392 0.2762 0.2324 0.2324 0.2007 0.1859
0.1859 0.1303 0.1303 0.1051 0.1051 0.0813 0.0889 0.0889 0.0698
free energy = -0.363228303305E+02 energy without entropy= -0.358744964570E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 31) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1087270E-01 (-0.7001677E-02)
number of electron 97.9999955 magnetization
augmentation part 9.3423005 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5681
2.2925 2.2925 1.4080 1.4080 0.9781 0.9781 0.8163 0.7003 0.7003 0.6511
0.6511 0.5283 0.5283 0.3475 0.3475 0.3183 0.2582 0.2321 0.2321 0.1859
0.1859 0.2023 0.1303 0.1303 0.1051 0.1051 0.0813 0.0889 0.0889 0.0698
free energy = -0.363337030335E+02 energy without entropy= -0.359005062725E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 32) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1077754E-01 (-0.2714194E-02)
number of electron 97.9999956 magnetization
augmentation part 9.3400444 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5962
2.7139 2.7139 1.1813 1.1813 1.2503 1.2503 0.6998 0.6998 0.7328 0.7328
0.6758 0.5216 0.5216 0.5094 0.3474 0.3474 0.3130 0.2501 0.2322 0.2322
0.1859 0.1859 0.2025 0.1303 0.1303 0.1051 0.1051 0.0813 0.0889 0.0889
0.0698
free energy = -0.363229254967E+02 energy without entropy= -0.358841655618E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 33) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1163358E-01 (-0.5372841E-02)
number of electron 97.9999955 magnetization
augmentation part 9.3492457 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5870
2.7531 2.7531 1.1941 1.1941 1.2383 1.2383 0.7579 0.7579 0.6808 0.6808
0.5789 0.5310 0.5310 0.4375 0.4375 0.3348 0.3348 0.2907 0.2336 0.2336
0.1859 0.1859 0.2143 0.2051 0.1303 0.1303 0.1051 0.1051 0.0813 0.0889
0.0889 0.0698
free energy = -0.363345590734E+02 energy without entropy= -0.359032679544E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 34) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.3766761E-02 (-0.8670842E-03)
number of electron 97.9999955 magnetization
augmentation part 9.3453663 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6178
2.9052 2.9052 1.3171 1.3171 1.2104 1.2104 0.9144 0.9144 0.7031 0.7031
0.6321 0.6321 0.4993 0.4993 0.4659 0.4659 0.3507 0.3507 0.3074 0.2436
0.2324 0.2324 0.1859 0.1859 0.2027 0.1303 0.1303 0.1051 0.1051 0.0813
0.0889 0.0889 0.0698
free energy = -0.363307923125E+02 energy without entropy= -0.359014947696E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 35) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1630684E-02 (-0.4392523E-02)
number of electron 97.9999956 magnetization
augmentation part 9.3514593 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6395
2.9845 2.9845 1.5477 1.5477 1.1291 1.1291 0.9990 0.9990 0.6784 0.6784
0.6554 0.6554 0.6057 0.6057 0.5118 0.5118 0.4361 0.3487 0.3487 0.3048
0.2435 0.2325 0.2325 0.1859 0.1859 0.2027 0.1303 0.1303 0.1051 0.1051
0.0813 0.0889 0.0889 0.0698
free energy = -0.363291616281E+02 energy without entropy= -0.358796261940E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 36) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.3695436E-02 (-0.1963829E-02)
number of electron 97.9999955 magnetization
augmentation part 9.3447837 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6464
3.0863 3.0863 1.6088 1.6088 1.0905 1.0905 0.9946 0.9946 0.6722 0.6722
0.7543 0.7543 0.6186 0.6186 0.5095 0.5095 0.5270 0.3490 0.3490 0.3429
0.3033 0.2325 0.2325 0.2440 0.1859 0.1859 0.2027 0.1303 0.1303 0.1051
0.1051 0.0813 0.0889 0.0889 0.0698
free energy = -0.363254661926E+02 energy without entropy= -0.358865929117E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 37) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2356968E-02 (-0.2005383E-03)
number of electron 97.9999955 magnetization
augmentation part 9.3429608 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6796
3.3607 3.3607 1.7902 1.7902 1.1587 1.1587 1.0758 1.0758 0.6813 0.6813
0.7777 0.7777 0.6285 0.6285 0.5090 0.5090 0.5090 0.5090 0.3974 0.3490
0.3490 0.3046 0.2325 0.2325 0.2438 0.1859 0.1859 0.2027 0.1303 0.1303
0.1051 0.1051 0.0813 0.0889 0.0889 0.0698
free energy = -0.363278231606E+02 energy without entropy= -0.358889524997E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 38) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.6811347E-03 (-0.7051672E-03)
number of electron 97.9999955 magnetization
augmentation part 9.3468612 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7170
5.0188 2.5707 1.8633 1.8633 1.2502 1.2502 1.1205 1.1205 0.7889 0.7889
0.6744 0.6744 0.6461 0.6461 0.7220 0.5117 0.5117 0.5251 0.5251 0.3492
0.3492 0.3716 0.3042 0.2325 0.2325 0.2438 0.1859 0.1859 0.2027 0.1303
0.1303 0.1051 0.1051 0.0813 0.0889 0.0889 0.0698
free energy = -0.363285042953E+02 energy without entropy= -0.358867800086E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 39) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.4926564E-03 (-0.2913395E-03)
number of electron 97.9999955 magnetization
augmentation part 9.3488211 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7276
5.3781 2.2386 2.2386 1.6476 1.6476 1.0826 1.0826 0.9660 0.9660 0.8262
0.8262 0.6755 0.6755 0.6585 0.6585 0.5097 0.5097 0.5658 0.5265 0.5265
0.3490 0.3490 0.3564 0.3041 0.2438 0.2325 0.2325 0.1859 0.1859 0.2027
0.1303 0.1303 0.1051 0.1051 0.0813 0.0889 0.0889 0.0698
free energy = -0.363289969517E+02 energy without entropy= -0.358794005468E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 40) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.2764983E-04 (-0.8291026E-04)
number of electron 97.9999955 magnetization
augmentation part 9.3471241 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7580
5.7541 2.4985 2.4985 1.6763 1.6763 1.1471 1.1471 1.0693 1.0693 0.6745
0.6745 0.7598 0.7598 0.6558 0.6558 0.6393 0.6276 0.6276 0.5115 0.5115
0.4795 0.3491 0.3491 0.3625 0.3042 0.2438 0.2325 0.2325 0.1859 0.1859
0.2027 0.1303 0.1303 0.1051 0.1051 0.0813 0.0889 0.0889 0.0698
free energy = -0.363290246016E+02 energy without entropy= -0.358816651904E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 41) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1359124E-03 (-0.6499486E-04)
number of electron 97.9999955 magnetization
augmentation part 9.3459270 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7732
6.0193 2.4780 2.0479 2.0479 1.5339 1.5339 1.0656 1.0656 1.1275 0.6739
0.6739 0.7708 0.7708 0.7953 0.7953 0.6669 0.6669 0.6137 0.6137 0.5105
0.5105 0.4981 0.3491 0.3491 0.3614 0.3042 0.2438 0.2325 0.2325 0.1859
0.1859 0.2027 0.1303 0.1303 0.1051 0.1051 0.0813 0.0889 0.0889 0.0698
free energy = -0.363288886891E+02 energy without entropy= -0.358844412689E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 42) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.2584484E-03 (-0.1430319E-04)
number of electron 97.9999955 magnetization
augmentation part 9.3455765 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8191
6.5874 2.6127 2.6127 2.3779 1.5500 1.5500 1.0715 1.0715 1.0314 1.0314
0.8611 0.8611 0.7940 0.7940 0.6743 0.6743 0.6617 0.6617 0.5765 0.5765
0.5107 0.5107 0.4839 0.3491 0.3491 0.3612 0.3042 0.2438 0.2325 0.2325
0.1859 0.1859 0.2027 0.1303 0.1303 0.1051 0.1051 0.0813 0.0889 0.0889
0.0698
free energy = -0.363291471375E+02 energy without entropy= -0.358862105744E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 43) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.1376496E-03 (-0.1293200E-04)
number of electron 97.9999955 magnetization
augmentation part 9.3457566 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8389
7.1133 2.8814 2.3457 2.3457 1.6140 1.6140 1.2214 1.2214 1.0659 1.0659
0.8573 0.8573 0.7925 0.7925 0.6742 0.6742 0.6622 0.6622 0.6723 0.5753
0.5753 0.5106 0.5106 0.4833 0.3491 0.3491 0.3612 0.3042 0.2438 0.2325
0.2325 0.1859 0.1859 0.2027 0.1303 0.1303 0.1051 0.1051 0.0813 0.0889
0.0889 0.0698
free energy = -0.363292847870E+02 energy without entropy= -0.358855916900E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 44) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) :-0.2493459E-04 (-0.8149827E-05)
number of electron 97.9999955 magnetization
augmentation part 9.3452588 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8697
7.4476 2.9792 2.9792 2.0671 2.0671 1.5445 1.5445 1.0780 1.0780 0.9541
0.9541 0.6743 0.6743 0.7900 0.7900 0.8536 0.8536 0.6621 0.6621 0.6271
0.5825 0.5825 0.5106 0.5106 0.4846 0.3491 0.3491 0.3612 0.3042 0.2325
0.2325 0.2438 0.1859 0.1859 0.2027 0.1303 0.1303 0.1051 0.1051 0.0813
0.0889 0.0889 0.0698
free energy = -0.363293097216E+02 energy without entropy= -0.358867545460E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 45) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) :-0.3288037E-04 (-0.4126442E-06)
number of electron 97.9999955 magnetization
augmentation part 9.3453465 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8968
7.6811 3.9441 2.2669 2.2212 2.2212 1.5894 1.5894 1.0803 1.0803 1.0775
1.0140 1.0140 0.8616 0.8616 0.7878 0.7878 0.6743 0.6743 0.6622 0.6622
0.6023 0.5775 0.5775 0.5106 0.5106 0.4843 0.3491 0.3491 0.3612 0.3042
0.2325 0.2325 0.2438 0.1859 0.1859 0.2027 0.1303 0.1303 0.1051 0.1051
0.0813 0.0889 0.0889 0.0698
free energy = -0.363293426020E+02 energy without entropy= -0.358866827758E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 46) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.1300968E-04 (-0.2419042E-05)
number of electron 97.9999955 magnetization
augmentation part 9.3457025 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9581
7.9603 4.2045 2.2278 2.2278 2.0971 1.4833 1.4833 1.4147 1.2298 0.9341
0.9341 1.0412 1.0412 0.8311 0.8311 0.6585 0.6585 0.7658 0.7658 0.5777
0.5777 0.6196 0.5852 0.5852 0.3648 0.3648 0.2934 0.2934 0.2602 0.1945
0.0166 0.1273 0.1273 0.0507 0.0507 0.1118 0.0917 0.0917 0.0773 0.0720
free energy = -0.363293556117E+02 energy without entropy= -0.358860310464E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 47) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.4852111E-05 (-0.7990487E-06)
number of electron 97.9999955 magnetization
augmentation part 9.3457025 magnetization
free energy = -0.363293604638E+02 energy without entropy= -0.358860766025E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201 0.7089 0.6991
(the norm of the test charge is 1.0000)
1-111.1555 2 -96.2370 3 -40.4497 4 -41.4601 5 -40.7852
6 -42.8180 7 -43.0275 8 -42.1215 9 -43.2086 10 -43.3486
11 -41.4170 12 -45.0302 13 -40.8598 14 -42.3029 15 -40.6795
16 -42.3480 17 -40.3625 18 -40.4380 19 -40.2206 20 -40.8208
21 -41.3286 22 -41.4231 23 -42.3440 24 -40.2233 25 -40.2284
26 -40.4514 27 -40.2571 28 -41.9358 29 -73.7904 30 -74.9677
31 -74.7590 32 -74.3464 33 -60.8222 34 -60.6087 35 -61.8534
36 -60.2146 37 -60.8019 38 -76.5705 39 -62.0312 40 -61.0699
E-fermi : -4.9262 XC(G=0): -2.3260 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -35.9051 2.00000
2 -25.6368 2.00000
3 -25.6150 2.00000
4 -25.5508 2.00000
5 -25.4813 2.00000
6 -25.4723 2.00000
7 -24.4147 2.00000
8 -24.3714 2.00000
9 -21.4422 2.00000
10 -21.0487 2.00000
11 -16.5910 2.00000
12 -16.1635 2.00000
13 -15.8829 2.00000
14 -15.8384 2.00000
15 -15.6148 2.00000
16 -14.4807 2.00000
17 -14.3440 2.00000
18 -13.4390 2.00000
19 -13.4011 2.00000
20 -13.1655 2.00000
21 -11.8424 2.00000
22 -11.7300 2.00000
23 -10.4345 2.00000
24 -10.3215 2.00000
25 -9.8420 2.00000
26 -9.6274 2.00000
27 -9.3570 2.00000
28 -9.2117 2.00000
29 -9.0484 2.00000
30 -8.0152 2.00000
31 -7.6669 2.00000
32 -7.6555 2.00000
33 -7.5659 2.00000
34 -7.4472 2.00000
35 -7.2614 2.00000
36 -7.2542 2.00000
37 -7.1987 2.00000
38 -6.3424 2.00000
39 -5.7689 2.00000
40 -5.5091 2.00030
41 -5.2572 2.04107
42 -5.1612 2.07011
43 -5.1435 2.06390
44 -5.0863 1.98040
45 -5.0088 1.63774
46 -4.9628 1.30413
47 -4.9465 1.17077
48 -4.9385 1.10418
49 -4.9132 0.89085
50 -4.8981 0.76548
51 -4.8857 0.66493
52 -4.8784 0.60823
53 -4.8597 0.47061
54 -4.8570 0.45145
55 -4.8367 0.32032
56 -4.8196 0.22461
57 -4.8147 0.20015
58 -4.7894 0.09193
59 -4.7140 -0.06070
60 -4.3577 -0.00044
61 -4.1362 -0.00000
62 -4.0867 -0.00000
63 -4.0543 -0.00000
64 -3.9527 -0.00000
65 -3.2968 -0.00000
66 -3.2743 -0.00000
67 -3.0745 -0.00000
68 -2.2611 -0.00000
69 -2.2506 -0.00000
70 -1.4128 -0.00000
71 -1.1835 -0.00000
72 -1.1351 -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
-25.162 0.023 0.024 -0.050 -0.003 7.640 -0.011 -0.012
0.023 -25.154 -0.030 -0.022 0.048 -0.011 7.636 0.015
0.024 -0.030 -25.214 0.017 0.054 -0.012 0.015 7.665
-0.050 -0.022 0.017 -25.244 0.031 0.024 0.010 -0.008
-0.003 0.048 0.054 0.031 -25.160 0.001 -0.023 -0.026
7.640 -0.011 -0.012 0.024 0.001 2.378 0.005 0.004
-0.011 7.636 0.015 0.010 -0.023 0.005 2.379 -0.005
-0.012 0.015 7.665 -0.008 -0.026 0.004 -0.005 2.369
0.024 0.010 -0.008 7.680 -0.014 -0.009 -0.004 0.003
0.001 -0.023 -0.026 -0.014 7.639 0.000 0.009 0.010
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0.004 0.008 0.005 -0.006 0.009 -0.010 -0.020 -0.008
0.004 0.004 -0.001 -0.000 -0.002 0.007 0.007 0.006
-0.000 0.002 0.005 0.004 0.000 -0.001 -0.009 0.006
0.002 -0.000 -0.002 0.004 0.004 -0.009 -0.001 -0.003
0.006 0.006 -0.001 0.000 -0.002 0.011 0.012 0.010
0.000 0.003 0.007 0.006 0.000 -0.002 -0.016 0.011
0.003 0.000 -0.003 0.007 0.006 -0.016 -0.002 -0.006
total augmentation occupancy for first ion, spin component: 1
2.002 0.001 0.000 -0.000 0.001 0.007 0.003 0.002 -0.002 0.003 -0.004 -0.005 -0.013 -0.011 0.001 0.014
0.001 2.002 0.001 -0.000 0.001 0.003 0.008 0.002 -0.002 0.004 -0.005 -0.009 -0.003 -0.005 -0.011 0.008
0.000 0.001 2.002 0.000 0.001 0.002 0.002 0.007 0.001 0.005 -0.003 -0.004 0.030 -0.054 0.026 -0.014
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0.001 0.001 0.001 0.000 2.003 0.003 0.004 0.005 0.003 0.014 -0.006 -0.008 0.058 0.002 -0.030 -0.029
0.007 0.003 0.002 -0.002 0.003 0.019 0.006 0.007 -0.015 0.004 -0.007 -0.009 0.128 -0.048 -0.157 -0.038
0.003 0.008 0.002 -0.002 0.004 0.006 0.024 0.002 -0.013 0.013 -0.008 -0.010 0.172 -0.173 -0.039 -0.049
0.002 0.002 0.007 0.001 0.005 0.007 0.002 0.015 0.008 0.023 -0.014 -0.004 0.158 0.059 0.006 -0.042
-0.002 -0.002 0.001 0.009 0.003 -0.015 -0.013 0.008 0.029 0.017 0.021 0.009 -0.029 0.176 0.191 0.013
0.003 0.004 0.005 0.003 0.014 0.004 0.013 0.023 0.017 0.047 -0.022 -0.006 0.299 0.031 0.098 -0.079
-0.004 -0.005 -0.003 0.004 -0.006 -0.007 -0.008 -0.014 0.021 -0.022 1.962 0.021 -0.139 0.030 0.044 0.130
-0.005 -0.009 -0.004 0.006 -0.008 -0.009 -0.010 -0.004 0.009 -0.006 0.021 0.007 -0.100 0.069 0.065 0.032
-0.013 -0.003 0.030 -0.012 0.058 0.128 0.172 0.158 -0.029 0.299 -0.139 -0.100 2.747 -0.635 -0.383 -0.716
-0.011 -0.005 -0.054 0.002 0.002 -0.048 -0.173 0.059 0.176 0.031 0.030 0.069 -0.635 1.691 0.711 0.198
0.001 -0.011 0.026 -0.000 -0.030 -0.157 -0.039 0.006 0.191 0.098 0.044 0.065 -0.383 0.711 1.674 0.143
0.014 0.008 -0.014 0.005 -0.029 -0.038 -0.049 -0.042 0.013 -0.079 0.130 0.032 -0.716 0.198 0.143 0.221
0.006 0.000 0.035 0.003 -0.002 0.022 0.038 -0.007 -0.045 -0.004 -0.060 -0.020 0.199 -0.370 -0.248 -0.070
-0.003 0.006 -0.018 0.005 0.020 0.035 0.021 -0.002 -0.048 -0.016 -0.062 -0.019 0.145 -0.248 -0.373 -0.055
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 347.80688 -301.59021 301.79160 -126.65423 -180.25386 -292.98577
Hartree 1574.07612 1000.97440 1733.69709 -27.72583 -205.13782 -86.73459
E(xc) -358.87513 -357.30008 -359.75505 -0.40087 -0.22038 -0.38962
Local -2794.93973 -1771.66448 -3039.06115 118.73105 418.68675 237.50805
n-local -49.03442 -27.13252 -29.97632 2.99097 -2.99283 12.00453
augment 192.59909 193.28396 193.19424 0.27970 -0.09419 0.46791
Kinetic 1292.81271 1213.00316 1254.44032 -19.28826 -2.80857 -12.37684
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 216.5533834 -38.3179024 66.4385906 -52.0674749 27.1791043 -142.5063405
in kB 102.8020509 -18.1902443 31.5396751 -24.7174305 12.9024429 -67.6504972
external PRESSURE = 38.7171606 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.529E+02 -.261E+03 0.879E+02 -.585E+02 0.265E+03 -.940E+02 0.527E+01 -.502E+01 0.582E+01 -.108E-02 -.396E-02 -.908E-03
0.281E+03 -.265E+02 -.175E+03 -.830E+03 0.140E+03 0.513E+03 0.795E+02 -.154E+02 -.493E+02 0.136E-02 -.538E-03 -.398E-03
0.126E+02 0.895E+01 -.364E+01 -.144E+02 -.124E+02 0.532E+01 0.200E+01 0.389E+01 -.190E+01 0.674E-03 -.585E-03 0.831E-03
0.450E+01 0.908E+01 -.966E+01 -.451E+01 -.930E+01 0.104E+02 0.122E+00 0.555E-01 -.915E+00 0.261E-03 0.245E-03 0.251E-03
0.171E+01 -.574E+01 -.807E+01 -.187E+01 0.576E+01 0.781E+01 -.237E-02 0.269E-02 -.879E-02 0.446E-03 -.184E-03 -.471E-03
-.197E+02 0.403E+02 0.640E+01 0.233E+02 -.459E+02 -.806E+01 -.287E+01 0.479E+01 0.146E+01 -.727E-03 0.165E-02 0.722E-04
-.153E+02 -.626E+02 -.946E+01 0.159E+02 0.646E+02 0.933E+01 -.129E+01 -.463E+01 0.123E+00 -.200E-03 -.369E-03 -.268E-03
0.100E+02 -.610E+01 0.170E+02 -.109E+02 0.878E+01 -.197E+02 0.102E+01 -.270E+01 0.229E+01 0.233E-03 0.833E-04 0.251E-03
0.372E+02 -.107E+02 0.144E+02 -.451E+02 0.133E+02 -.168E+02 0.585E+01 -.188E+01 0.170E+01 0.148E-03 -.417E-03 0.574E-03
0.942E+01 0.338E+02 -.301E+00 -.830E+01 -.310E+02 -.253E+00 0.468E+00 0.117E+01 -.185E+00 0.885E-04 0.416E-04 0.192E-03
-.168E+02 0.192E+02 -.143E+02 0.212E+02 -.213E+02 0.180E+02 -.385E+01 0.183E+01 -.329E+01 -.178E-03 0.603E-03 0.251E-03
-.334E+02 0.359E+02 0.128E+02 0.338E+02 -.352E+02 -.131E+02 -.149E+01 0.128E+01 0.495E+00 0.363E-03 0.176E-03 0.165E-03
0.726E+01 0.123E+02 0.347E+01 -.861E+01 -.128E+02 -.390E+01 0.350E+01 0.128E+01 0.110E+01 -.834E-03 0.371E-03 0.745E-03
-.127E+01 0.188E+02 0.154E+01 0.215E+01 -.213E+02 0.544E+00 -.109E+01 0.266E+01 -.143E+01 0.237E-03 0.137E-03 0.232E-03
0.113E+01 -.145E+02 -.949E+01 -.970E-01 0.167E+02 0.845E+01 0.288E+00 0.678E+00 -.211E+00 -.130E-03 -.187E-03 0.338E-03
0.115E+02 0.910E+01 -.474E+01 -.182E+02 -.210E+02 0.105E+02 0.332E+01 0.588E+01 -.284E+01 -.102E-02 0.294E-03 0.111E-02
-.987E+00 -.662E+01 -.866E+00 0.982E+00 0.659E+01 0.882E+00 0.774E-02 0.562E-02 -.135E-02 -.125E-03 0.940E-04 0.581E-04
-.283E+00 0.439E+01 0.510E+01 0.188E+00 -.354E+01 -.472E+01 -.336E-01 0.422E-01 0.735E-01 0.560E-03 -.422E-03 0.961E-04
-.524E+01 -.198E+02 0.116E+01 0.422E+01 0.175E+02 -.296E+00 -.274E+00 -.673E+00 0.254E+00 -.196E-03 -.711E-04 0.180E-03
-.249E+02 0.247E+00 -.685E+01 0.263E+02 0.302E+00 0.724E+01 -.351E+01 -.127E+01 -.104E+01 -.793E-03 0.128E-03 0.458E-03
-.479E+02 -.947E+01 -.421E+02 0.488E+02 0.828E+01 0.431E+02 -.114E+01 0.228E-02 -.105E+01 -.414E-03 -.164E-03 -.316E-03
0.141E+02 0.599E+01 0.111E+02 -.185E+02 -.398E+01 -.148E+02 0.385E+01 -.179E+01 0.323E+01 -.726E-04 0.698E-03 0.420E-03
-.904E+01 -.277E+02 0.119E+02 0.158E+02 0.396E+02 -.177E+02 -.334E+01 -.588E+01 0.288E+01 -.955E-03 0.671E-03 0.104E-02
0.402E+01 0.134E+02 -.782E+00 -.339E+01 -.120E+02 0.125E+00 0.113E+00 0.307E+00 -.149E+00 -.828E-03 -.290E-02 0.141E-02
-.102E+01 -.726E+01 0.104E+01 -.170E+00 0.694E+01 -.817E+00 -.210E+00 -.463E-01 0.372E-01 0.268E-02 0.210E-03 -.351E-03
-.430E+01 -.245E+02 0.110E+02 0.604E+01 0.280E+02 -.128E+02 -.196E+01 -.392E+01 0.192E+01 0.495E-03 -.403E-03 0.643E-03
0.722E+00 -.184E+01 -.167E+01 -.709E+00 0.181E+01 0.166E+01 0.132E-01 0.629E-03 -.291E-02 0.664E-04 0.245E-03 -.126E-03
0.295E+02 -.230E+02 0.113E+02 -.302E+02 0.229E+02 -.116E+02 0.273E+01 -.166E+01 0.883E+00 -.289E-03 0.263E-03 -.222E-04
-.469E+02 -.105E+03 -.331E+02 0.549E+02 0.128E+03 0.356E+02 -.109E+02 -.318E+02 -.402E+01 -.261E-03 -.408E-03 0.938E-03
-.414E+02 0.862E+02 0.105E+03 0.451E+02 -.935E+02 -.120E+03 -.610E+01 0.111E+02 0.229E+02 -.135E-02 -.593E-03 -.949E-03
0.285E+02 -.111E+02 -.966E+02 -.379E+02 -.310E+01 0.111E+03 0.126E+02 0.134E+02 -.232E+02 -.538E-03 -.134E-02 -.183E-02
-.116E+02 0.507E+01 -.163E+02 0.159E+02 -.546E+01 0.180E+02 -.605E+01 0.267E+01 -.305E+01 0.166E-02 -.135E-02 -.937E-03
0.133E+02 -.292E+01 -.257E+02 -.225E+02 0.175E+02 0.301E+02 0.852E+01 -.138E+02 -.436E+01 0.179E-02 -.151E-02 -.238E-02
0.441E+02 0.172E+03 0.237E+02 -.436E+02 -.170E+03 -.241E+02 0.699E+00 0.409E+01 0.282E+01 0.162E-03 0.290E-04 0.669E-03
0.129E+02 0.989E+01 -.908E+01 -.129E+02 -.987E+01 0.917E+01 -.120E+00 0.348E-01 -.782E-01 0.345E-03 -.364E-03 0.901E-03
-.409E+02 0.140E+03 -.297E+02 0.415E+02 -.147E+03 0.299E+02 -.160E+00 0.870E+01 0.420E+00 -.116E-02 -.853E-04 -.983E-03
-.248E+02 0.147E+02 0.120E+02 0.417E+02 -.204E+02 -.682E+01 -.149E+02 0.494E+01 -.448E+01 -.922E-03 -.121E-02 0.203E-02
-.300E+03 0.732E+02 0.192E+03 0.776E+03 -.171E+03 -.486E+03 -.581E+01 -.101E+01 0.436E+01 0.102E-02 -.190E-03 0.153E-03
0.437E+01 -.911E+01 0.752E+01 -.728E+01 0.138E+02 -.938E+01 0.353E+01 -.606E+01 0.243E+01 0.162E-02 -.163E-02 0.461E-03
0.769E+01 -.469E+02 0.922E+01 0.380E+01 0.458E+02 -.579E+01 -.114E+02 -.511E+00 -.291E+01 0.643E-03 -.692E-04 0.394E-05
-----------------------------------------------------------------------------------------------
-.569E+02 0.293E+02 0.493E+02 0.183E-12 0.000E+00 0.137E-12 0.569E+02 -.293E+02 -.493E+02 0.277E-02 -.130E-01 0.454E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.73600 7.41664 7.85737 -0.333961 -0.129988 -0.249324
13.12286 1.38681 7.90222 -469.419475 97.591051 289.286146
3.37080 4.89857 3.55498 0.229662 0.470066 -0.210915
2.39142 13.36592 3.70426 0.113386 -0.169571 -0.214523
2.21803 6.35130 10.22011 -0.156657 0.023857 -0.263450
2.47914 0.69295 10.02460 0.681419 -0.852520 -0.192933
7.19493 4.68101 12.37602 -0.741724 -2.626255 -0.010427
2.30575 14.09092 2.01252 0.120579 -0.017892 -0.427621
11.24837 3.69583 3.65807 -2.020136 0.715565 -0.655814
5.29285 15.00278 0.69816 1.594707 3.969078 -0.738595
5.61718 14.42746 4.78147 0.539274 -0.318911 0.480440
-0.32690 15.36128 7.28400 -1.088673 1.913590 0.236243
6.40354 1.58597 4.03740 2.150509 0.837545 0.667873
2.51843 13.49863 2.54309 -0.211304 0.213689 0.649744
6.27103 4.69010 1.64520 1.321456 2.895723 -1.244826
12.42199 5.90556 1.74955 -3.398926 -6.029712 2.926176
7.08656 9.25485 14.65415 0.002120 -0.031117 0.014147
1.09462 4.62620 6.16645 -0.128228 0.883375 0.461532
6.86276 6.11909 1.15726 -1.288673 -2.959895 1.114933
7.17078 1.86197 4.26869 -2.111136 -0.722394 -0.653105
9.06311 7.04858 9.11031 -0.256602 -1.189911 -0.126420
5.09328 14.67440 4.33797 -0.608925 0.218271 -0.465373
12.70114 6.39906 1.50936 3.405710 6.022501 -2.929363
14.11478 2.46885 0.53252 0.740243 1.758973 -0.804348
2.42999 4.93670 14.16805 -1.393175 -0.372044 0.260927
3.68907 5.52869 3.24781 -0.222570 -0.479283 0.214008
5.60642 11.99983 7.82642 0.025978 -0.033066 -0.007838
13.69025 9.54165 6.29602 1.992050 -1.792562 0.641713
6.33304 2.81309 0.65445 -2.939779 -9.033955 -1.516643
7.29445 3.02393 11.00137 -2.417906 3.672516 8.351526
6.88060 3.57230 12.42005 3.234247 -0.821198 -8.637914
0.84070 7.00292 7.25493 -1.721795 2.281430 -1.349105
1.93095 1.60656 10.30216 -0.724390 0.766701 0.068573
5.93263 1.58091 0.45576 1.288535 5.157478 2.412072
4.44541 2.60423 5.40155 -0.092876 0.053125 0.012068
8.18147 5.45534 8.44191 0.485815 1.120649 0.629446
12.22743 3.38074 3.94125 2.068134 -0.785498 0.704209
13.62548 1.28398 7.59199 470.583142 -99.262314 -289.521413
14.79027 4.50766 14.57542 0.620678 -1.384453 0.568969
-0.21824 8.93432 6.64772 0.079266 -1.552646 0.519203
-----------------------------------------------------------------------------------
total drift: -0.010699 -0.002945 0.015866
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -36.3293604638 eV
energy without entropy= -35.8860766025 energy(sigma->0) = -36.18159918
d Force =-0.1853898E+03[-0.386E+03, 0.150E+02] d Energy =-0.7216978E+02-0.113E+03
d Force =-0.5122914E+03[-0.802E+03,-0.222E+03] d Ewald =-0.4129047E+03-0.994E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.304E+05 g(Stress)= 0.000E+00
retain information from N= 3 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 0.1059
eigenvalue spectrum of G is 0.2895 0.0155 0.0126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.8410542E+02 (-0.1338810E+03)
number of electron 97.9999994 magnetization
augmentation part 8.7149429 magnetization
free energy = -0.120434773946E+03 energy without entropy= -0.119985151830E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 2) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.5701604E+01 (-0.9862961E+01)
number of electron 98.0000008 magnetization
augmentation part 9.2773612 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8072
1.8072
free energy = -0.126136378112E+03 energy without entropy= -0.126215525099E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 3) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.7033123E+02 (-0.4836466E+02)
number of electron 97.9999995 magnetization
augmentation part 8.9751187 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5307
2.6562 0.4053
free energy = -0.196467607505E+03 energy without entropy= -0.196611145145E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 4) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.1306578E+02 (-0.2221873E+02)
number of electron 97.9999979 magnetization
augmentation part 8.5385227 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1824
2.7793 0.3840 0.3840
free energy = -0.183401824041E+03 energy without entropy= -0.183343392074E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 5) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.3198350E+02 (-0.1090458E+02)
number of electron 97.9999996 magnetization
augmentation part 8.9835684 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9890
2.7218 0.5047 0.5047 0.2248
free energy = -0.151418326827E+03 energy without entropy= -0.151401001167E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 6) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1830637E+02 (-0.7427611E+01)
number of electron 97.9999997 magnetization
augmentation part 8.5741538 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8583
2.6854 0.5443 0.5443 0.2652 0.2522
free energy = -0.133111952899E+03 energy without entropy= -0.133078804602E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 7) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.4622029E+01 (-0.2994806E+01)
number of electron 97.9999989 magnetization
augmentation part 8.9574971 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7633
2.6807 0.5746 0.5746 0.2867 0.2867 0.1768
free energy = -0.128489923715E+03 energy without entropy= -0.128519489117E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 8) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1522860E+01 (-0.6227010E+01)
number of electron 98.0000002 magnetization
augmentation part 8.7607125 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6685
2.6814 0.5750 0.5750 0.2997 0.2997 0.1886 0.0604
free energy = -0.126967063551E+03 energy without entropy= -0.126952240096E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 9) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1679642E+01 (-0.2613896E+00)
number of electron 98.0000002 magnetization
augmentation part 8.6260848 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6268
2.6882 0.5909 0.5909 0.3663 0.3663 0.2027 0.1046 0.1046
free energy = -0.125287421625E+03 energy without entropy= -0.125437426123E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 10) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1004691E+01 (-0.3019294E+00)
number of electron 97.9999998 magnetization
augmentation part 8.7056017 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5960
2.6822 0.6414 0.6414 0.3999 0.3999 0.2054 0.1606 0.1606 0.0723
free energy = -0.124282731111E+03 energy without entropy= -0.124174109337E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 11) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1533945E+01 (-0.8865093E+00)
number of electron 97.9999997 magnetization
augmentation part 8.7734335 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5730
2.6880 0.7261 0.7261 0.4227 0.4227 0.1850 0.1850 0.1518 0.1116 0.1116
free energy = -0.122748786060E+03 energy without entropy= -0.122574611554E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 12) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.9244700E+00 (-0.1475635E+01)
number of electron 97.9999995 magnetization
augmentation part 8.7803923 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5586
2.6916 0.8390 0.8390 0.4225 0.4225 0.2270 0.2270 0.1684 0.1168 0.1168
0.0737
free energy = -0.121824316105E+03 energy without entropy= -0.121791764528E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 13) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1073723E+01 (-0.1021225E+00)
number of electron 97.9999994 magnetization
augmentation part 8.7634445 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6127
2.7329 1.2530 1.2530 0.4051 0.4051 0.3288 0.3288 0.2173 0.1210 0.1210
0.1007 0.0864
free energy = -0.120750593181E+03 energy without entropy= -0.120510074486E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 14) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1038192E+01 (-0.1090786E+01)
number of electron 97.9999998 magnetization
augmentation part 9.2032657 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5661
2.7282 1.2500 1.2500 0.4016 0.4016 0.3336 0.3336 0.2181 0.1201 0.1201
0.1016 0.0862 0.0142
free energy = -0.119712400886E+03 energy without entropy= -0.119626107333E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 15) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.7301494E+00 (-0.4098127E-01)
number of electron 97.9999999 magnetization
augmentation part 9.1583086 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5367
2.7160 1.2432 1.2432 0.4089 0.4089 0.3334 0.3334 0.2185 0.1226 0.1226
0.1029 0.0856 0.0877 0.0877
free energy = -0.118982251464E+03 energy without entropy= -0.118741224123E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 16) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.4380929E+00 (-0.1891685E-01)
number of electron 97.9999997 magnetization
augmentation part 9.1457113 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5283
2.7261 1.2584 1.2584 0.3961 0.3961 0.3590 0.3590 0.2248 0.2248 0.2140
0.1211 0.1211 0.0929 0.0929 0.0805
free energy = -0.118544158549E+03 energy without entropy= -0.118329719023E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 17) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.4713905E+00 (-0.3852233E-01)
number of electron 98.0000001 magnetization
augmentation part 9.0650470 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5330
2.7245 1.3425 1.3425 0.4233 0.4233 0.3479 0.3479 0.3436 0.3436 0.2233
0.1536 0.1187 0.1187 0.0956 0.0956 0.0830
free energy = -0.118072768016E+03 energy without entropy= -0.117811398172E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 18) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.4523052E+00 (-0.6611965E-01)
number of electron 98.0000007 magnetization
augmentation part 9.1491548 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5037
2.6738 1.2935 1.2935 0.4954 0.4954 0.3860 0.3336 0.3336 0.2522 0.2522
0.1749 0.1196 0.1196 0.0968 0.0968 0.0828 0.0638
free energy = -0.118525073201E+03 energy without entropy= -0.118323234492E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 19) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.7664244E+00 (-0.4959239E+00)
number of electron 98.0000003 magnetization
augmentation part 8.9904366 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4872
2.6417 1.1857 1.1857 0.5807 0.5807 0.4073 0.4073 0.2867 0.2867 0.2140
0.2140 0.2083 0.1228 0.1228 0.0951 0.0951 0.0826 0.0522
free energy = -0.117758648843E+03 energy without entropy= -0.117519250979E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 20) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.4951935E+00 (-0.4977546E+00)
number of electron 97.9999991 magnetization
augmentation part 8.8477868 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4749
2.6453 1.2162 1.2162 0.6175 0.6175 0.4046 0.4046 0.2876 0.2876 0.2183
0.2183 0.1897 0.1214 0.1214 0.1321 0.0950 0.0950 0.0824 0.0518
free energy = -0.118253842305E+03 energy without entropy= -0.118073036137E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 21) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.2003528E+00 (-0.1410813E-01)
number of electron 97.9999992 magnetization
augmentation part 8.8053647 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5168
2.6642 1.4251 1.4251 0.7646 0.7646 0.4511 0.4511 0.3215 0.3215 0.2768
0.2768 0.2137 0.2060 0.2060 0.1217 0.1217 0.0950 0.0950 0.0825 0.0520
free energy = -0.118053489458E+03 energy without entropy= -0.117857655930E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 22) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1059803E+00 (-0.3353970E+00)
number of electron 98.0000013 magnetization
augmentation part 9.0469224 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4954
2.6231 1.4138 1.4138 0.7315 0.7315 0.4589 0.4589 0.3517 0.3517 0.2741
0.2741 0.2235 0.1842 0.1842 0.1605 0.1217 0.1217 0.0950 0.0950 0.0825
0.0519
free energy = -0.117947509178E+03 energy without entropy= -0.117716736099E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 23) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.7129562E+00 (-0.4493658E+00)
number of electron 98.0000006 magnetization
augmentation part 8.8962408 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4853
2.5984 1.4137 1.4137 0.7623 0.7623 0.5157 0.5157 0.2891 0.2891 0.3186
0.2218 0.2218 0.2294 0.2294 0.2259 0.1217 0.1217 0.0950 0.0950 0.0825
0.1013 0.0520
free energy = -0.117234553015E+03 energy without entropy= -0.116970896849E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 24) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1563732E+00 (-0.6625285E-01)
number of electron 98.0000001 magnetization
augmentation part 8.8259910 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4906
2.5743 1.3334 1.3334 0.9366 0.9366 0.5840 0.5840 0.3570 0.3570 0.2571
0.2571 0.2304 0.2304 0.2207 0.2207 0.2108 0.1217 0.1217 0.0950 0.0950
0.0825 0.0914 0.0520
free energy = -0.117078179850E+03 energy without entropy= -0.116671875188E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 25) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2578713E+00 (-0.1280662E+00)
number of electron 98.0000001 magnetization
augmentation part 8.8957479 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4769
2.5736 1.2867 1.2867 0.9695 0.9695 0.6015 0.6015 0.3664 0.3664 0.2613
0.2613 0.2668 0.2337 0.2337 0.2152 0.2152 0.1217 0.1217 0.0950 0.0950
0.0825 0.0840 0.0840 0.0520
free energy = -0.117336051122E+03 energy without entropy= -0.116907138003E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 26) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2677537E+00 (-0.6673333E-01)
number of electron 98.0000001 magnetization
augmentation part 8.9010894 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4886
2.5592 1.2873 1.2873 1.0894 1.0894 0.6761 0.6761 0.4091 0.4091 0.2587
0.2587 0.2876 0.2876 0.2253 0.2253 0.1870 0.1870 0.1216 0.1216 0.1397
0.0950 0.0950 0.0825 0.1073 0.0520
free energy = -0.117068297454E+03 energy without entropy= -0.116553910115E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 27) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1708798E+00 (-0.7582301E-01)
number of electron 98.0000000 magnetization
augmentation part 8.8319795 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5060
2.5378 1.8926 1.1924 1.1924 1.0839 0.6852 0.6852 0.4393 0.4393 0.2662
0.2662 0.2726 0.2726 0.2477 0.2477 0.2313 0.2313 0.1776 0.1216 0.1216
0.0825 0.0950 0.0950 0.1141 0.1141 0.0520
free energy = -0.117239177271E+03 energy without entropy= -0.116846043165E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 28) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1236226E+00 (-0.5950514E-01)
number of electron 97.9999998 magnetization
augmentation part 8.8764661 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5188
2.4986 2.1491 1.3081 1.3081 0.8981 0.6512 0.6512 0.5881 0.5881 0.3375
0.3375 0.2637 0.2637 0.2974 0.2243 0.2243 0.2245 0.2245 0.1216 0.1216
0.1436 0.1436 0.0950 0.0950 0.0825 0.1142 0.0520
free energy = -0.117115554635E+03 energy without entropy= -0.116594795670E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 29) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.5852532E-01 (-0.1207739E-01)
number of electron 98.0000000 magnetization
augmentation part 8.8962494 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5260
2.3882 2.3882 1.3592 1.3592 0.6731 0.6731 0.6774 0.6774 0.5792 0.5792
0.3318 0.3318 0.2637 0.2637 0.2861 0.2264 0.2264 0.2325 0.2325 0.1695
0.1216 0.1216 0.0825 0.0950 0.0950 0.1237 0.1184 0.0520
free energy = -0.117057029314E+03 energy without entropy= -0.116521107177E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 30) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.3457990E-02 (-0.1267816E-01)
number of electron 98.0000002 magnetization
augmentation part 8.8863127 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5565
2.5435 2.2914 1.5399 1.5399 0.8958 0.8958 0.9324 0.6328 0.6328 0.4445
0.4445 0.3278 0.3278 0.2636 0.2636 0.2708 0.2277 0.2277 0.2303 0.2303
0.1664 0.1216 0.1216 0.0825 0.0950 0.0950 0.1254 0.1175 0.0520
free energy = -0.117060487305E+03 energy without entropy= -0.116554592400E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 31) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.8328741E-02 (-0.2400432E-02)
number of electron 98.0000001 magnetization
augmentation part 8.8764444 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5769
2.4630 2.4630 1.7291 1.7291 0.9844 0.9844 0.8379 0.6448 0.6448 0.5071
0.4827 0.4827 0.3294 0.3294 0.2636 0.2636 0.2747 0.2275 0.2275 0.2309
0.2309 0.1664 0.1216 0.1216 0.0825 0.0950 0.0950 0.1254 0.1176 0.0520
free energy = -0.117068816046E+03 energy without entropy= -0.116557155008E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 32) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.5457282E-02 (-0.7988597E-02)
number of electron 98.0000000 magnetization
augmentation part 8.8540731 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5740
2.6011 2.2975 1.7603 1.7603 0.9568 0.9568 0.9769 0.6393 0.6393 0.5141
0.5141 0.4112 0.4112 0.3315 0.3315 0.2636 0.2636 0.2708 0.2275 0.2275
0.2312 0.2312 0.1664 0.1216 0.1216 0.0825 0.0950 0.0950 0.1254 0.1176
0.0520
free energy = -0.117074273328E+03 energy without entropy= -0.116599035890E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 33) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.7341181E-03 (-0.3129068E-02)
number of electron 98.0000000 magnetization
augmentation part 8.8716872 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5831
2.5368 2.3610 1.8491 1.8491 0.9714 0.9714 0.9162 0.6468 0.6468 0.6725
0.6725 0.4537 0.4537 0.3300 0.3300 0.2636 0.2636 0.2955 0.2810 0.2275
0.2275 0.2315 0.2315 0.1664 0.1216 0.1216 0.0825 0.0950 0.0950 0.1254
0.1176 0.0520
free energy = -0.117075007446E+03 energy without entropy= -0.116565066601E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 34) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.6150004E-03 (-0.1546042E-02)
number of electron 97.9999999 magnetization
augmentation part 8.8635605 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5895
2.4048 2.4048 1.7100 1.7100 1.1006 1.1006 0.9062 0.9062 0.8266 0.6462
0.6462 0.4595 0.4595 0.4330 0.3810 0.3305 0.3305 0.2636 0.2636 0.2756
0.2275 0.2275 0.2314 0.2314 0.1664 0.1216 0.1216 0.0825 0.0950 0.0950
0.1254 0.1176 0.0520
free energy = -0.117074392446E+03 energy without entropy= -0.116579632541E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 35) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.4211241E-02 (-0.6224945E-03)
number of electron 97.9999999 magnetization
augmentation part 8.8528274 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6336
2.8375 2.4648 2.3103 1.5488 1.5488 0.9856 0.9856 0.9228 0.9228 0.6447
0.6447 0.6099 0.4638 0.4638 0.4158 0.4158 0.3307 0.3307 0.2636 0.2636
0.2752 0.2275 0.2275 0.2314 0.2314 0.1664 0.1216 0.1216 0.0825 0.0950
0.0950 0.1254 0.1176 0.0520
free energy = -0.117078603686E+03 energy without entropy= -0.116601816100E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 36) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1290577E-02 (-0.6899265E-03)
number of electron 98.0000000 magnetization
augmentation part 8.8516337 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6401
2.9092 2.4663 2.4663 1.5818 1.5818 0.9828 0.9828 0.9062 0.9062 0.6491
0.6491 0.5750 0.5750 0.5259 0.4590 0.4590 0.3691 0.3306 0.3306 0.2636
0.2636 0.2751 0.2275 0.2275 0.2314 0.2314 0.1664 0.1216 0.1216 0.0825
0.0950 0.0950 0.1254 0.1176 0.0520
free energy = -0.117077313109E+03 energy without entropy= -0.116599398708E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 37) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.5847766E-03 (-0.1117245E-03)
number of electron 98.0000000 magnetization
augmentation part 8.8556925 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6620
3.2780 2.5314 2.5314 1.6016 1.6016 0.9839 0.9839 0.9072 0.9072 0.7449
0.7449 0.6465 0.6465 0.5360 0.5360 0.4598 0.4598 0.3736 0.3306 0.3306
0.2636 0.2636 0.2752 0.2275 0.2275 0.2314 0.2314 0.1664 0.1216 0.1216
0.0825 0.0950 0.0950 0.1254 0.1176 0.0520
free energy = -0.117077897885E+03 energy without entropy= -0.116595106177E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 38) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.4601246E-03 (-0.3586374E-03)
number of electron 98.0000000 magnetization
augmentation part 8.8608446 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6701
3.5937 2.6339 2.3049 1.5684 1.5684 1.0135 1.0135 0.9783 0.9783 0.9693
0.6476 0.6476 0.6445 0.6445 0.4739 0.4739 0.4573 0.4573 0.3670 0.3306
0.3306 0.2636 0.2636 0.2752 0.2275 0.2275 0.2314 0.2314 0.1664 0.1216
0.1216 0.0825 0.0950 0.0950 0.1254 0.1176 0.0520
free energy = -0.117077437761E+03 energy without entropy= -0.116588459016E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 39) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.7088082E-03 (-0.1275460E-03)
number of electron 98.0000000 magnetization
augmentation part 8.8652835 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7188
4.1216 2.5918 2.5918 1.5747 1.5747 1.3849 1.3849 0.9728 0.9728 0.9355
0.9355 0.6474 0.6474 0.6789 0.6789 0.4869 0.4869 0.4599 0.4599 0.3681
0.3306 0.3306 0.2636 0.2636 0.2752 0.2275 0.2275 0.2314 0.2314 0.1664
0.1216 0.1216 0.0825 0.0950 0.0950 0.1254 0.1176 0.0520
free energy = -0.117078146569E+03 energy without entropy= -0.116584044011E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 40) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.1943144E-04 (-0.1269287E-03)
number of electron 98.0000000 magnetization
augmentation part 8.8609341 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7343
4.8863 2.5955 2.5955 1.4784 1.4784 1.4965 1.4965 0.9882 0.9882 0.8597
0.8597 0.8402 0.6473 0.6473 0.5883 0.5883 0.4599 0.4599 0.4787 0.4787
0.3672 0.3306 0.3306 0.2636 0.2636 0.2752 0.2275 0.2275 0.2314 0.2314
0.1664 0.1216 0.1216 0.0825 0.0950 0.0950 0.1254 0.1176 0.0520
free energy = -0.117078166000E+03 energy without entropy= -0.116586495865E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 41) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2643274E-03 (-0.1467172E-03)
number of electron 98.0000000 magnetization
augmentation part 8.8634180 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7551
5.2522 2.6968 2.4384 1.7053 1.4581 1.4581 1.2982 1.2982 1.0109 1.0109
0.8543 0.8543 0.6468 0.6468 0.6732 0.6401 0.6401 0.4882 0.4882 0.4597
0.4597 0.3677 0.3306 0.3306 0.2636 0.2636 0.2752 0.2275 0.2275 0.2314
0.2314 0.1664 0.1216 0.1216 0.0825 0.0950 0.0950 0.1254 0.1176 0.0520
free energy = -0.117078430328E+03 energy without entropy= -0.116581174928E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 42) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.3024366E-03 (-0.7028507E-05)
number of electron 98.0000000 magnetization
augmentation part 8.8633441 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7846
5.6826 3.0004 2.3423 2.3423 1.4320 1.4320 1.2509 1.2509 1.0479 1.0479
0.8909 0.8909 0.8288 0.6468 0.6468 0.6441 0.6441 0.5025 0.4995 0.4995
0.4596 0.4596 0.3672 0.3306 0.3306 0.2636 0.2636 0.2752 0.2275 0.2275
0.2314 0.2314 0.1664 0.1216 0.1216 0.0825 0.0950 0.0950 0.1254 0.1176
0.0520
free energy = -0.117078732764E+03 energy without entropy= -0.116580834342E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 43) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.2045007E-04 (-0.2022264E-04)
number of electron 98.0000000 magnetization
augmentation part 8.8635605 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8249
6.5080 3.1870 2.4766 2.4766 1.4461 1.4461 1.3580 1.3580 1.0392 1.0392
0.8839 0.8839 0.8979 0.8979 0.6468 0.6468 0.6112 0.6112 0.6160 0.4596
0.4596 0.4849 0.4849 0.3674 0.3306 0.3306 0.2636 0.2636 0.2752 0.2275
0.2275 0.2314 0.2314 0.1664 0.1216 0.1216 0.0825 0.0950 0.0950 0.1254
0.1176 0.0520
free energy = -0.117078753214E+03 energy without entropy= -0.116581380854E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 44) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) :-0.8239716E-04 (-0.4144988E-05)
number of electron 98.0000000 magnetization
augmentation part 8.8635718 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8535
7.3133 2.8519 2.6922 2.0133 2.0133 1.4692 1.4692 1.3673 1.0369 1.0369
1.0618 1.0618 0.8891 0.8891 0.8491 0.6468 0.6468 0.6234 0.6234 0.5164
0.4915 0.4915 0.4596 0.4596 0.3674 0.3306 0.3306 0.2636 0.2636 0.2752
0.2275 0.2275 0.2314 0.2314 0.1664 0.1216 0.1216 0.0825 0.0950 0.0950
0.1254 0.1176 0.0520
free energy = -0.117078835612E+03 energy without entropy= -0.116580804415E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 45) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.1995948E-04 (-0.8147931E-06)
number of electron 98.0000000 magnetization
augmentation part 8.8637079 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8823
7.5205 3.3721 2.5907 2.5907 1.7579 1.7579 1.4562 1.4562 1.0349 1.0349
1.0146 1.0146 0.8880 0.8880 0.8750 0.8750 0.6468 0.6468 0.6268 0.6268
0.5201 0.4914 0.4914 0.4596 0.4596 0.3674 0.3306 0.3306 0.2636 0.2636
0.2752 0.2275 0.2275 0.2314 0.2314 0.1664 0.1216 0.1216 0.0825 0.0950
0.0950 0.1254 0.1176 0.0520
free energy = -0.117078855571E+03 energy without entropy= -0.116580675252E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 46) ---------------------------------------
eigenvalue-minimisations : 81
total energy-change (2. order) :-0.9556828E-05 (-0.2358998E-05)
number of electron 98.0000000 magnetization
augmentation part 8.8637079 magnetization
free energy = -0.117078865128E+03 energy without entropy= -0.116581303650E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201 0.7089 0.6991
(the norm of the test charge is 1.0000)
1-111.3711 2 -82.9655 3 -40.5984 4 -41.7259 5 -41.0310
6 -43.0616 7 -43.2169 8 -42.3460 9 -43.4122 10 -43.5040
11 -41.5171 12 -44.6982 13 -40.9472 14 -42.5073 15 -40.8263
16 -42.3519 17 -40.6062 18 -40.8045 19 -40.3667 20 -40.9115
21 -41.5178 22 -41.5239 23 -42.3467 24 -40.4440 25 -40.4412
26 -40.6003 27 -40.5174 28 -42.1308 29 -73.9351 30 -75.1974
31 -74.9718 32 -74.5552 33 -61.1427 34 -60.7578 35 -62.0823
36 -60.4479 37 -61.1579 38 -62.6307 39 -62.2590 40 -61.2959
E-fermi : -5.1223 XC(G=0): -2.3228 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.1011 2.00000
2 -25.8503 2.00000
3 -25.8279 2.00000
4 -25.7667 2.00000
5 -25.6964 2.00000
6 -25.6912 2.00000
7 -21.7042 2.00000
8 -21.1916 2.00000
9 -16.7892 2.00000
10 -16.0803 2.00000
11 -16.0707 2.00000
12 -16.0436 2.00000
13 -15.8685 2.00000
14 -14.6904 2.00000
15 -14.5328 2.00000
16 -13.6409 2.00000
17 -13.3634 2.00000
18 -12.4064 2.00000
19 -11.9992 2.00000
20 -11.9259 2.00000
21 -10.6205 2.00000
22 -10.5203 2.00000
23 -10.4253 2.00000
24 -10.3101 2.00000
25 -10.0507 2.00000
26 -9.8211 2.00000
27 -9.4440 2.00000
28 -9.3627 2.00000
29 -9.1938 2.00000
30 -8.2192 2.00000
31 -7.8701 2.00000
32 -7.8597 2.00000
33 -7.7131 2.00000
34 -7.6031 2.00000
35 -7.4464 2.00000
36 -7.4142 2.00000
37 -7.3802 2.00000
38 -6.4969 2.00000
39 -5.9489 2.00000
40 -5.6922 2.00042
41 -5.4452 2.04479
42 -5.3474 2.06747
43 -5.3327 2.05939
44 -5.2756 1.96206
45 -5.1981 1.59305
46 -5.1444 1.18601
47 -5.1382 1.13388
48 -5.1194 0.97548
49 -5.1090 0.88732
50 -5.0948 0.76923
51 -5.0835 0.67858
52 -5.0788 0.64161
53 -5.0549 0.46363
54 -5.0519 0.44312
55 -5.0399 0.36386
56 -5.0327 0.31948
57 -5.0076 0.18454
58 -5.0014 0.15594
59 -4.9794 0.07046
60 -4.5418 -0.00032
61 -4.2706 -0.00000
62 -4.2483 -0.00000
63 -4.2351 -0.00000
64 -4.1419 -0.00000
65 -3.9904 -0.00000
66 -3.4738 -0.00000
67 -3.4531 -0.00000
68 -3.2574 -0.00000
69 -2.4349 -0.00000
70 -2.3993 -0.00000
71 -1.5559 -0.00000
72 -1.3382 -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
-25.335 0.025 0.026 -0.048 -0.003 7.734 -0.012 -0.012
0.025 -25.330 -0.029 -0.023 0.045 -0.012 7.731 0.014
0.026 -0.029 -25.388 0.018 0.053 -0.012 0.014 7.759
-0.048 -0.023 0.018 -25.417 0.032 0.023 0.011 -0.009
-0.003 0.045 0.053 0.032 -25.334 0.001 -0.022 -0.025
7.734 -0.012 -0.012 0.023 0.001 2.337 0.006 0.004
-0.012 7.731 0.014 0.011 -0.022 0.006 2.338 -0.005
-0.012 0.014 7.759 -0.009 -0.025 0.004 -0.005 2.327
0.023 0.011 -0.009 7.773 -0.015 -0.008 -0.004 0.003
0.001 -0.022 -0.025 -0.015 7.733 0.000 0.008 0.010
-0.001 -0.002 -0.001 0.002 -0.002 0.006 0.011 0.005
0.004 0.008 0.005 -0.006 0.009 -0.010 -0.019 -0.008
0.004 0.004 -0.001 -0.000 -0.001 0.007 0.007 0.006
-0.000 0.002 0.005 0.004 0.000 -0.001 -0.010 0.006
0.002 -0.000 -0.002 0.004 0.004 -0.009 -0.001 -0.003
0.006 0.006 -0.001 0.000 -0.002 0.011 0.012 0.010
0.000 0.002 0.007 0.006 0.000 -0.002 -0.016 0.011
0.003 0.000 -0.003 0.007 0.006 -0.016 -0.002 -0.006
total augmentation occupancy for first ion, spin component: 1
2.002 0.001 0.000 -0.000 0.001 0.007 0.003 0.002 -0.002 0.003 -0.004 -0.005 -0.014 -0.011 0.001 0.014
0.001 2.002 0.001 -0.000 0.001 0.003 0.008 0.002 -0.002 0.004 -0.005 -0.009 -0.003 -0.005 -0.011 0.008
0.000 0.001 2.002 0.000 0.001 0.002 0.002 0.007 0.001 0.005 -0.003 -0.004 0.030 -0.053 0.027 -0.014
-0.000 -0.000 0.000 2.003 0.000 -0.002 -0.002 0.001 0.009 0.003 0.004 0.006 -0.012 0.001 0.000 0.005
0.001 0.001 0.001 0.000 2.003 0.003 0.004 0.005 0.003 0.014 -0.005 -0.008 0.058 0.002 -0.031 -0.028
0.007 0.003 0.002 -0.002 0.003 0.019 0.006 0.007 -0.015 0.004 -0.006 -0.009 0.129 -0.049 -0.157 -0.038
0.003 0.008 0.002 -0.002 0.004 0.006 0.024 0.002 -0.013 0.013 -0.009 -0.010 0.170 -0.172 -0.041 -0.049
0.002 0.002 0.007 0.001 0.005 0.007 0.002 0.015 0.008 0.023 -0.014 -0.004 0.159 0.059 0.006 -0.042
-0.002 -0.002 0.001 0.009 0.003 -0.015 -0.013 0.008 0.029 0.017 0.021 0.009 -0.029 0.176 0.191 0.013
0.003 0.004 0.005 0.003 0.014 0.004 0.013 0.023 0.017 0.047 -0.022 -0.006 0.297 0.033 0.096 -0.078
-0.004 -0.005 -0.003 0.004 -0.005 -0.006 -0.009 -0.014 0.021 -0.022 1.963 0.021 -0.142 0.033 0.042 0.131
-0.005 -0.009 -0.004 0.006 -0.008 -0.009 -0.010 -0.004 0.009 -0.006 0.021 0.007 -0.100 0.069 0.065 0.032
-0.014 -0.003 0.030 -0.012 0.058 0.129 0.170 0.159 -0.029 0.297 -0.142 -0.100 2.727 -0.621 -0.394 -0.712
-0.011 -0.005 -0.053 0.001 0.002 -0.049 -0.172 0.059 0.176 0.033 0.033 0.069 -0.621 1.676 0.721 0.196
0.001 -0.011 0.027 0.000 -0.031 -0.157 -0.041 0.006 0.191 0.096 0.042 0.065 -0.394 0.721 1.668 0.145
0.014 0.008 -0.014 0.005 -0.028 -0.038 -0.049 -0.042 0.013 -0.078 0.131 0.032 -0.712 0.196 0.145 0.221
0.006 0.000 0.035 0.004 -0.002 0.022 0.038 -0.007 -0.045 -0.004 -0.061 -0.020 0.198 -0.366 -0.249 -0.070
-0.003 0.006 -0.019 0.004 0.021 0.035 0.021 -0.002 -0.048 -0.016 -0.061 -0.019 0.147 -0.249 -0.370 -0.056
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 126.08720 -303.42768 221.08963 -87.62439 -208.08522 -160.04335
Hartree 1534.35672 933.93171 1672.26306 -34.76029 -203.79830 -108.47623
E(xc) -351.42201 -349.66481 -352.22670 -0.37612 -0.27781 -0.35875
Local -2742.72835 -1701.69940 -2967.75219 131.54816 420.31020 266.57389
n-local -22.06936 -13.58761 -10.01624 1.43401 -0.55101 5.47217
augment 189.62824 189.68089 189.53582 -0.05755 -0.14044 -0.25569
Kinetic 1228.24517 1185.77685 1210.07082 -12.75408 -10.87020 4.88157
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -25.7945252 -46.8821749 -24.9279480 -2.5902639 -3.4127832 7.7936142
in kB -12.2451566 -22.2558690 -11.8337757 -1.2296480 -1.6201138 3.6997784
external PRESSURE = -15.4449338 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.530E+02 -.261E+03 0.882E+02 -.587E+02 0.266E+03 -.943E+02 0.534E+01 -.499E+01 0.577E+01 0.537E-02 0.205E-01 0.207E-02
0.150E+03 0.300E+01 -.982E+02 -.187E+03 0.597E+01 0.120E+03 0.437E+02 -.108E+02 -.263E+02 -.276E-02 0.645E-03 -.913E-02
0.126E+02 0.888E+01 -.361E+01 -.143E+02 -.122E+02 0.524E+01 0.198E+01 0.385E+01 -.188E+01 -.113E-02 0.291E-02 -.249E-02
0.453E+01 0.911E+01 -.971E+01 -.453E+01 -.932E+01 0.104E+02 0.129E+00 0.559E-01 -.930E+00 -.308E-03 -.139E-02 -.159E-03
0.174E+01 -.572E+01 -.804E+01 -.189E+01 0.573E+01 0.779E+01 0.544E-02 0.585E-02 -.886E-02 0.194E-04 0.153E-02 0.516E-03
-.196E+02 0.402E+02 0.636E+01 0.231E+02 -.458E+02 -.806E+01 -.289E+01 0.480E+01 0.145E+01 0.333E-02 -.711E-02 -.123E-02
-.152E+02 -.623E+02 -.961E+01 0.157E+02 0.642E+02 0.950E+01 -.127E+01 -.456E+01 0.112E+00 0.805E-03 0.134E-02 0.106E-02
0.100E+02 -.609E+01 0.170E+02 -.109E+02 0.876E+01 -.197E+02 0.103E+01 -.270E+01 0.230E+01 -.375E-03 -.744E-03 -.101E-02
0.368E+02 -.106E+02 0.144E+02 -.446E+02 0.132E+02 -.166E+02 0.583E+01 -.187E+01 0.169E+01 0.564E-02 -.149E-02 0.133E-02
0.949E+01 0.339E+02 -.323E+00 -.834E+01 -.311E+02 -.234E+00 0.472E+00 0.119E+01 -.187E+00 0.840E-03 -.116E-02 -.688E-03
-.168E+02 0.192E+02 -.142E+02 0.210E+02 -.213E+02 0.179E+02 -.382E+01 0.181E+01 -.326E+01 0.158E-02 -.369E-02 -.134E-03
-.347E+02 0.425E+02 0.102E+02 0.372E+02 -.456E+02 -.105E+02 -.336E+01 0.356E+01 0.705E+00 -.265E-02 0.315E-03 -.914E-03
0.719E+01 0.123E+02 0.347E+01 -.843E+01 -.127E+02 -.386E+01 0.345E+01 0.127E+01 0.108E+01 0.431E-02 -.218E-02 -.291E-02
-.124E+01 0.188E+02 0.155E+01 0.212E+01 -.213E+02 0.543E+00 -.109E+01 0.265E+01 -.142E+01 0.366E-04 -.133E-02 -.103E-02
0.114E+01 -.145E+02 -.947E+01 -.108E+00 0.167E+02 0.844E+01 0.288E+00 0.684E+00 -.212E+00 0.131E-02 0.178E-02 -.149E-02
0.114E+02 0.897E+01 -.469E+01 -.176E+02 -.200E+02 0.101E+02 0.323E+01 0.571E+01 -.276E+01 -.792E-03 -.601E-03 0.789E-03
-.980E+00 -.662E+01 -.877E+00 0.974E+00 0.659E+01 0.892E+00 0.488E-02 0.330E-02 -.951E-03 0.461E-03 0.944E-04 -.352E-04
-.180E+00 0.440E+01 0.503E+01 0.639E-01 -.359E+01 -.464E+01 -.440E-02 0.723E-01 0.586E-01 -.281E-02 0.103E-02 -.754E-03
-.524E+01 -.198E+02 0.116E+01 0.422E+01 0.175E+02 -.295E+00 -.277E+00 -.676E+00 0.254E+00 0.999E-03 0.288E-02 -.148E-02
-.248E+02 0.274E+00 -.678E+01 0.261E+02 0.231E+00 0.715E+01 -.348E+01 -.125E+01 -.103E+01 0.409E-02 -.953E-03 -.165E-02
-.479E+02 -.954E+01 -.421E+02 0.487E+02 0.834E+01 0.430E+02 -.115E+01 0.169E-03 -.105E+01 0.530E-03 0.108E-02 0.892E-03
0.140E+02 0.603E+01 0.110E+02 -.184E+02 -.407E+01 -.146E+02 0.381E+01 -.178E+01 0.320E+01 0.137E-02 -.389E-02 -.986E-03
-.897E+01 -.275E+02 0.118E+02 0.152E+02 0.386E+02 -.172E+02 -.324E+01 -.573E+01 0.280E+01 -.920E-03 -.284E-03 0.465E-03
0.401E+01 0.134E+02 -.834E+00 -.338E+01 -.120E+02 0.171E+00 0.118E+00 0.319E+00 -.146E+00 -.118E-02 0.438E-03 0.102E-02
-.101E+01 -.726E+01 0.104E+01 -.173E+00 0.694E+01 -.821E+00 -.210E+00 -.465E-01 0.383E-01 0.182E-03 0.890E-03 0.874E-03
-.425E+01 -.245E+02 0.110E+02 0.593E+01 0.278E+02 -.127E+02 -.194E+01 -.388E+01 0.190E+01 -.118E-03 0.242E-02 -.192E-02
0.753E+00 -.182E+01 -.166E+01 -.741E+00 0.179E+01 0.166E+01 0.800E-02 -.337E-02 -.387E-02 0.490E-03 -.948E-03 0.357E-03
0.295E+02 -.230E+02 0.114E+02 -.302E+02 0.229E+02 -.116E+02 0.275E+01 -.167E+01 0.892E+00 -.808E-03 0.261E-03 -.488E-03
-.468E+02 -.105E+03 -.331E+02 0.548E+02 0.128E+03 0.356E+02 -.110E+02 -.318E+02 -.405E+01 0.514E-02 0.259E-02 -.382E-02
-.412E+02 0.862E+02 0.106E+03 0.450E+02 -.937E+02 -.121E+03 -.628E+01 0.112E+02 0.233E+02 0.550E-02 0.598E-03 0.450E-02
0.292E+02 -.116E+02 -.981E+02 -.385E+02 -.236E+01 0.113E+03 0.126E+02 0.132E+02 -.234E+02 0.498E-02 0.329E-02 0.402E-02
-.118E+02 0.522E+01 -.160E+02 0.159E+02 -.579E+01 0.180E+02 -.584E+01 0.290E+01 -.326E+01 -.447E-02 0.392E-02 -.467E-02
0.139E+02 -.234E+01 -.251E+02 -.233E+02 0.174E+02 0.297E+02 0.876E+01 -.142E+02 -.441E+01 -.340E-02 -.162E-02 0.264E-02
0.442E+02 0.171E+03 0.236E+02 -.436E+02 -.170E+03 -.240E+02 0.686E+00 0.404E+01 0.281E+01 0.359E-02 -.125E-02 -.257E-02
0.130E+02 0.983E+01 -.904E+01 -.130E+02 -.981E+01 0.915E+01 -.713E-01 0.360E-01 -.100E+00 0.123E-02 -.323E-03 -.259E-02
-.407E+02 0.139E+03 -.296E+02 0.413E+02 -.147E+03 0.299E+02 -.101E+00 0.870E+01 0.388E+00 0.403E-02 0.365E-02 0.155E-02
-.242E+02 0.149E+02 0.114E+02 0.418E+02 -.207E+02 -.629E+01 -.156E+02 0.509E+01 -.457E+01 -.255E-02 0.111E-02 -.979E-03
-.128E+03 0.325E+02 0.915E+02 0.132E+03 -.279E+02 -.968E+02 -.101E+02 -.315E+01 0.889E+01 -.855E-02 0.156E-02 -.499E-02
0.431E+01 -.909E+01 0.749E+01 -.721E+01 0.138E+02 -.932E+01 0.352E+01 -.611E+01 0.240E+01 -.409E-02 0.164E-02 0.361E-02
0.762E+01 -.470E+02 0.900E+01 0.375E+01 0.459E+02 -.580E+01 -.113E+02 -.532E+00 -.272E+01 -.178E-02 0.289E-03 -.171E-02
-----------------------------------------------------------------------------------------------
-.148E+02 0.246E+02 0.217E+02 -.262E-13 -.213E-13 -.160E-13 0.148E+02 -.247E+02 -.216E+02 0.171E-01 0.277E-01 -.241E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.73600 7.41664 7.85737 -0.334504 -0.095101 -0.261525
12.83043 1.44776 8.08239 6.879747 -1.820447 -4.042204
3.37003 4.89707 3.55572 0.273974 0.558578 -0.255033
2.39147 13.36585 3.70419 0.124471 -0.160438 -0.274715
2.21797 6.35131 10.22002 -0.151736 0.025418 -0.260553
2.47939 0.69269 10.02456 0.615711 -0.891185 -0.250980
7.19577 4.68278 12.37505 -0.760853 -2.707696 0.005487
2.30580 14.09089 2.01236 0.107681 -0.017831 -0.397552
11.24680 3.69637 3.65758 -1.981617 0.662775 -0.577726
5.29353 15.00448 0.69786 1.613500 3.994149 -0.745333
5.61826 14.42694 4.78238 0.457131 -0.279180 0.410322
-0.32710 15.36200 7.28401 -0.861276 0.485509 0.410281
6.40150 1.58524 4.03676 2.214663 0.865377 0.688735
2.51833 13.49875 2.54333 -0.206385 0.195876 0.671295
6.27159 4.69134 1.64469 1.325001 2.907966 -1.246527
12.41968 5.90147 1.75153 -3.018303 -5.355647 2.597424
7.08656 9.25483 14.65416 0.000032 -0.032512 0.014251
1.09457 4.62653 6.16663 -0.123122 0.883336 0.447993
6.86222 6.11783 1.15773 -1.293250 -2.970616 1.118517
7.17287 1.86272 4.26931 -2.184123 -0.747245 -0.668506
9.06300 7.04808 9.11026 -0.260562 -1.198922 -0.127843
5.09218 14.67490 4.33706 -0.527632 0.178275 -0.394536
12.70345 6.40315 1.50737 3.024690 5.347158 -2.600666
14.11509 2.46957 0.53219 0.747563 1.777217 -0.808057
2.42943 4.93654 14.16816 -1.391502 -0.372300 0.260940
3.68983 5.53019 3.24707 -0.267582 -0.568711 0.258453
5.60643 11.99982 7.82642 0.021140 -0.036108 -0.007920
13.69094 9.54099 6.29623 2.012467 -1.789492 0.680351
6.33278 2.81234 0.65449 -2.948656 -9.052863 -1.522491
7.29343 3.02570 11.00508 -2.462262 3.685703 8.449417
6.88081 3.56883 12.41719 3.292220 -0.750574 -8.747766
0.83995 7.00395 7.25436 -1.747676 2.334205 -1.328563
1.93068 1.60676 10.30213 -0.616181 0.897563 0.218866
5.93218 1.57999 0.45608 1.282187 5.150695 2.419448
4.44534 2.60426 5.40157 -0.078357 0.052384 0.004916
8.18168 5.45579 8.44217 0.477532 1.103754 0.647890
12.22901 3.38016 3.94178 2.040322 -0.697046 0.553999
13.91816 1.22245 7.41181 -5.998949 1.435821 3.618233
14.79051 4.50710 14.57565 0.613416 -1.398661 0.573449
-0.21804 8.93354 6.64800 0.091080 -1.599187 0.468227
-----------------------------------------------------------------------------------
total drift: 0.001376 0.004971 0.010557
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -117.0788651280 eV
energy without entropy= -116.5813036499 energy(sigma->0) = -116.91301130
d Force = 0.1931663E+03[-0.518E+01, 0.392E+03] d Energy = 0.8074950E+02 0.112E+03
d Force = 0.4013761E+03[ 0.134E+03, 0.669E+03] d Ewald = 0.3042594E+03 0.971E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.302E+02 g(Stress)= 0.000E+00
retain information from N= 1 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 0.0127
eigenvalue spectrum of G is 0.0127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 1) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1314609E+03 (-0.3305412E+03)
number of electron 97.9999953 magnetization
augmentation part 10.2433610 magnetization
free energy = 0.143820024678E+02 energy without entropy= 0.146725953560E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 2) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.2734828E+02 (-0.2918013E+02)
number of electron 97.9999955 magnetization
augmentation part 10.2519490 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5842
1.5842
free energy = -0.129662810513E+02 energy without entropy= -0.129103875730E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 3) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.8000826E+02 (-0.6070765E+02)
number of electron 97.9999941 magnetization
augmentation part 10.1457930 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8836
1.2622 0.5051
free energy = -0.929745376961E+02 energy without entropy= -0.928646482691E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 4) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.8184102E+02 (-0.1364100E+02)
number of electron 97.9999950 magnetization
augmentation part 10.1185379 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6899
1.2987 0.4801 0.2909
free energy = -0.111335156892E+02 energy without entropy= -0.110749168955E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 5) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1010035E+02 (-0.9987177E+01)
number of electron 97.9999949 magnetization
augmentation part 9.7712546 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5753
1.3503 0.3784 0.3784 0.1939
free energy = -0.103316633875E+01 energy without entropy= -0.979015399254E+00
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 6) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.5995314E+01 (-0.1011444E+01)
number of electron 97.9999949 magnetization
augmentation part 9.7137295 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5549
1.3674 0.4894 0.3978 0.3978 0.1219
free energy = 0.496214803528E+01 energy without entropy= 0.496381461807E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 7) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.6952649E+00 (-0.3804130E+01)
number of electron 97.9999947 magnetization
augmentation part 9.9034763 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5511
1.3430 0.5420 0.5420 0.5280 0.2560 0.0958
free energy = 0.565741292566E+01 energy without entropy= 0.572289822731E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 8) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.2933626E+01 (-0.1359327E+01)
number of electron 97.9999952 magnetization
augmentation part 9.6679799 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5684
1.2607 0.8059 0.8059 0.5349 0.2748 0.1985 0.0981
free energy = 0.859103935525E+01 energy without entropy= 0.866442570999E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 9) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2512617E+01 (-0.1094606E+01)
number of electron 97.9999947 magnetization
augmentation part 9.8129151 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5887
1.1612 1.1612 0.9025 0.6331 0.2917 0.2917 0.1692 0.0993
free energy = 0.111036563931E+02 energy without entropy= 0.112395345595E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 10) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2434400E+01 (-0.1401558E+01)
number of electron 97.9999951 magnetization
augmentation part 10.0034438 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5774
1.3963 1.3963 0.6917 0.6917 0.2888 0.2888 0.2166 0.1000 0.1267
free energy = 0.866925617940E+01 energy without entropy= 0.882166705028E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 11) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.2814863E+01 (-0.9614473E+00)
number of electron 97.9999953 magnetization
augmentation part 9.7488563 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5446
1.4488 1.4488 0.6993 0.6993 0.3102 0.3102 0.1769 0.0999 0.1265 0.1265
free energy = 0.114841188020E+02 energy without entropy= 0.116384617133E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 12) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.4193560E+00 (-0.7713221E-01)
number of electron 97.9999953 magnetization
augmentation part 9.8627800 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5087
1.4740 1.4740 0.7021 0.7021 0.3132 0.3132 0.1471 0.1471 0.1457 0.0997
0.0773
free energy = 0.119034747764E+02 energy without entropy= 0.123423369948E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 13) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.5000125E-01 (-0.2365763E+00)
number of electron 97.9999948 magnetization
augmentation part 9.9066321 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4873
1.5018 1.5018 0.6968 0.6968 0.3138 0.3138 0.1965 0.1965 0.1696 0.1008
0.1185 0.0402
free energy = 0.119534760263E+02 energy without entropy= 0.124037411933E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 14) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.4898865E-01 (-0.1579545E+00)
number of electron 97.9999950 magnetization
augmentation part 9.8633283 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4620
1.5151 1.5151 0.6859 0.6859 0.3248 0.3248 0.2267 0.2267 0.1759 0.1214
0.1007 0.0630 0.0396
free energy = 0.120024646779E+02 energy without entropy= 0.124321674424E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 15) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.4753367E-01 (-0.6522899E-01)
number of electron 97.9999951 magnetization
augmentation part 9.8487016 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4638
1.5515 1.5515 0.6773 0.6773 0.4324 0.4324 0.2574 0.2574 0.1928 0.1264
0.1264 0.1011 0.0702 0.0392
free energy = 0.120499983490E+02 energy without entropy= 0.125579093768E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 16) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.1054664E+00 (-0.1137904E+00)
number of electron 97.9999949 magnetization
augmentation part 9.9203134 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4649
1.5789 1.5789 0.6914 0.6914 0.5598 0.5598 0.2792 0.2792 0.1710 0.1710
0.1305 0.1004 0.0890 0.0535 0.0388
free energy = 0.119445319750E+02 energy without entropy= 0.124453005391E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 17) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.7227283E-01 (-0.1063333E+00)
number of electron 97.9999949 magnetization
augmentation part 9.8745946 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4826
1.6380 1.6380 0.7616 0.7616 0.6883 0.6883 0.3684 0.2854 0.1954 0.1954
0.1308 0.1057 0.1035 0.0713 0.0515 0.0390
free energy = 0.120168048046E+02 energy without entropy= 0.124460775401E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 18) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.2644590E-01 (-0.7211485E-01)
number of electron 97.9999951 magnetization
augmentation part 9.8297885 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4908
1.7580 1.7580 0.9072 0.7896 0.7896 0.6035 0.3192 0.3192 0.2112 0.1958
0.1958 0.1314 0.1013 0.1013 0.0708 0.0521 0.0390
free energy = 0.120432507020E+02 energy without entropy= 0.124965587555E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 19) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1308959E+00 (-0.2153669E+00)
number of electron 97.9999951 magnetization
augmentation part 9.8909695 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4913
1.7979 1.7979 0.9473 0.9473 0.6888 0.6888 0.3707 0.3707 0.2611 0.1961
0.1961 0.1328 0.1071 0.1025 0.0768 0.0720 0.0515 0.0390
free energy = 0.119123548014E+02 energy without entropy= 0.124393200230E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 20) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.6429912E-01 (-0.2880471E+00)
number of electron 97.9999950 magnetization
augmentation part 9.8171850 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4769
1.8206 1.8206 0.9596 0.9596 0.7019 0.7019 0.3975 0.3975 0.2647 0.1974
0.1974 0.1337 0.1034 0.1034 0.0770 0.0675 0.0675 0.0518 0.0390
free energy = 0.119766539245E+02 energy without entropy= 0.123310534976E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 21) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.8847993E-01 (-0.7335919E-02)
number of electron 97.9999950 magnetization
augmentation part 9.8108715 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4958
1.9138 1.9138 1.0616 1.0616 0.7098 0.7098 0.4496 0.4496 0.2966 0.2124
0.2124 0.1712 0.1712 0.1199 0.1199 0.1011 0.0795 0.0715 0.0516 0.0390
free energy = 0.120651338534E+02 energy without entropy= 0.124767100205E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 22) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.1006028E-01 (-0.8534129E-02)
number of electron 97.9999950 magnetization
augmentation part 9.8198324 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4874
1.9297 1.9297 1.0333 1.0333 0.7251 0.7251 0.5158 0.5158 0.3495 0.2423
0.1968 0.1968 0.1720 0.1180 0.1180 0.1011 0.0894 0.0817 0.0714 0.0516
0.0390
free energy = 0.120751941310E+02 energy without entropy= 0.125250631916E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 23) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1431015E-01 (-0.1520466E-01)
number of electron 97.9999950 magnetization
augmentation part 9.8613851 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5011
2.0517 2.0517 1.1000 1.1000 0.7228 0.7228 0.5837 0.5837 0.3340 0.3340
0.2324 0.1995 0.1995 0.1428 0.1147 0.1147 0.1005 0.0938 0.0796 0.0715
0.0516 0.0390
free energy = 0.120895042855E+02 energy without entropy= 0.126501850803E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 24) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.2347904E-01 (-0.4157118E-01)
number of electron 97.9999950 magnetization
augmentation part 9.8369976 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5154
2.1771 2.1771 1.1741 1.1741 0.7568 0.7568 0.5567 0.5567 0.4253 0.3263
0.3263 0.2124 0.2124 0.2008 0.1520 0.1171 0.1171 0.1007 0.0934 0.0797
0.0714 0.0516 0.0390
free energy = 0.120660252455E+02 energy without entropy= 0.125501217202E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 25) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1611372E-01 (-0.1714942E-01)
number of electron 97.9999950 magnetization
augmentation part 9.8413692 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5657
2.7784 2.2163 1.2896 1.2896 0.7639 0.7639 0.7072 0.7072 0.5015 0.5015
0.3399 0.2809 0.2104 0.2104 0.1967 0.1501 0.1171 0.1171 0.1007 0.0933
0.0798 0.0714 0.0516 0.0390
free energy = 0.120821389645E+02 energy without entropy= 0.126098890705E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 26) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.3235217E-02 (-0.3712091E-02)
number of electron 97.9999950 magnetization
augmentation part 9.8364533 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5687
2.6490 2.6490 1.2996 1.2996 0.7392 0.7392 0.7549 0.7549 0.4674 0.4674
0.3482 0.3035 0.3035 0.2114 0.2114 0.1983 0.1504 0.1171 0.1171 0.1007
0.0933 0.0798 0.0714 0.0516 0.0390
free energy = 0.120789037471E+02 energy without entropy= 0.126000819059E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 27) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.9266158E-03 (-0.9975355E-03)
number of electron 97.9999950 magnetization
augmentation part 9.8508172 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6089
3.3962 2.4696 1.3474 1.3474 0.9261 0.9261 0.7442 0.7442 0.5634 0.5634
0.4667 0.3570 0.2847 0.2540 0.2107 0.2107 0.1985 0.1503 0.1171 0.1171
0.1007 0.0933 0.0798 0.0714 0.0516 0.0390
free energy = 0.120779771313E+02 energy without entropy= 0.126323298918E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 28) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.4967356E-02 (-0.2281709E-02)
number of electron 97.9999950 magnetization
augmentation part 9.8356853 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6505
4.0175 2.1522 1.8804 1.2604 1.2604 0.7525 0.7525 0.7361 0.7361 0.6194
0.6194 0.4732 0.3444 0.2862 0.2106 0.2106 0.2324 0.1986 0.1503 0.1171
0.1171 0.1007 0.0933 0.0798 0.0714 0.0516 0.0390
free energy = 0.120730097757E+02 energy without entropy= 0.126019170075E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 29) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.9279234E-03 (-0.1004454E-02)
number of electron 97.9999950 magnetization
augmentation part 9.8457541 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6818
4.1095 2.7179 1.6468 1.6468 1.2484 0.7506 0.7506 0.8258 0.7216 0.7216
0.5876 0.5876 0.4707 0.3457 0.2860 0.2106 0.2106 0.2329 0.1986 0.1503
0.1171 0.1171 0.1007 0.0933 0.0798 0.0714 0.0516 0.0390
free energy = 0.120720818523E+02 energy without entropy= 0.126114232424E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 30) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1725053E-02 (-0.2415072E-03)
number of electron 97.9999950 magnetization
augmentation part 9.8470337 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7217
4.8959 2.5193 1.8650 1.8650 1.0905 1.0905 0.7489 0.7489 0.7660 0.7660
0.6103 0.6103 0.5821 0.4656 0.3464 0.2860 0.2106 0.2106 0.2331 0.1986
0.1503 0.1171 0.1171 0.1007 0.0933 0.0798 0.0714 0.0516 0.0390
free energy = 0.120703567997E+02 energy without entropy= 0.126205443349E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 31) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.9791536E-03 (-0.3273569E-04)
number of electron 97.9999950 magnetization
augmentation part 9.8479922 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7805
5.6789 2.4415 2.4415 1.5915 1.5915 1.0110 1.0110 0.7487 0.7487 0.8708
0.6230 0.6230 0.6315 0.6315 0.4664 0.3463 0.2860 0.2106 0.2106 0.2330
0.1986 0.1503 0.1171 0.1171 0.1007 0.0933 0.0798 0.0714 0.0516 0.0390
free energy = 0.120693776461E+02 energy without entropy= 0.126194890324E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 32) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1230389E-02 (-0.1432890E-03)
number of electron 97.9999950 magnetization
augmentation part 9.8431292 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8171
6.0469 2.9208 2.1211 2.1211 1.5204 1.1218 0.9844 0.9844 0.7499 0.7499
0.7516 0.7516 0.5869 0.5869 0.5540 0.4721 0.3462 0.2860 0.2106 0.2106
0.2330 0.1986 0.1503 0.1171 0.1171 0.1007 0.0933 0.0798 0.0714 0.0516
0.0390
free energy = 0.120681472567E+02 energy without entropy= 0.126082225254E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 33) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.4074888E-04 (-0.5130882E-04)
number of electron 97.9999950 magnetization
augmentation part 9.8467656 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8462
6.4293 3.0631 2.5448 1.7866 1.7866 1.1264 1.0597 1.0597 0.7496 0.7496
0.8047 0.7234 0.7234 0.5851 0.5851 0.5242 0.4722 0.3462 0.2860 0.2106
0.2106 0.2330 0.1986 0.1503 0.1171 0.1171 0.1007 0.0933 0.0798 0.0714
0.0516 0.0390
free energy = 0.120681065078E+02 energy without entropy= 0.126143747997E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 34) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.2289729E-03 (-0.2018992E-04)
number of electron 97.9999950 magnetization
augmentation part 9.8481018 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8854
6.8388 3.5657 2.1273 2.1273 1.6465 1.6465 1.0539 1.0539 0.7499 0.7499
0.8943 0.7478 0.7478 0.7827 0.5881 0.5881 0.5350 0.4714 0.3462 0.2860
0.2106 0.2106 0.2330 0.1986 0.1503 0.1171 0.1171 0.1007 0.0933 0.0798
0.0714 0.0516 0.0390
free energy = 0.120678775350E+02 energy without entropy= 0.126176441134E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 35) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.9361179E-04 (-0.8833365E-05)
number of electron 97.9999950 magnetization
augmentation part 9.8468608 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9105
7.0729 3.8640 2.2394 2.2394 2.0036 1.5596 1.0308 0.9622 0.9622 0.7497
0.7497 0.7987 0.7987 0.7098 0.7098 0.5866 0.5866 0.5565 0.4704 0.3462
0.2860 0.2106 0.2106 0.2330 0.1986 0.1503 0.1171 0.1171 0.1007 0.0933
0.0798 0.0714 0.0516 0.0390
free energy = 0.120677839232E+02 energy without entropy= 0.126147589480E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 36) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) :-0.4847979E-04 (-0.3919930E-05)
number of electron 97.9999950 magnetization
augmentation part 9.8465092 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9586
7.5616 4.1446 2.7358 2.0952 2.0952 1.6333 1.1213 1.0181 1.0181 0.9751
0.9751 0.7498 0.7498 0.7407 0.7407 0.6969 0.5889 0.5889 0.5466 0.4707
0.3462 0.2860 0.2106 0.2106 0.2330 0.1986 0.1503 0.1171 0.1171 0.1007
0.0933 0.0798 0.0714 0.0516 0.0390
free energy = 0.120677354434E+02 energy without entropy= 0.126142060099E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 37) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.3846205E-04 (-0.1408737E-05)
number of electron 97.9999950 magnetization
augmentation part 9.8467189 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9764
7.7223 4.4010 2.7077 2.1734 2.1734 1.8262 1.2254 1.2254 0.9720 0.9720
0.7498 0.7498 0.8463 0.7372 0.7372 0.7805 0.6497 0.5887 0.5887 0.5483
0.4707 0.3462 0.2860 0.2106 0.2106 0.2330 0.1986 0.1503 0.1171 0.1171
0.1007 0.0933 0.0798 0.0714 0.0516 0.0390
free energy = 0.120676969814E+02 energy without entropy= 0.126147675910E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 38) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.1487273E-04 (-0.2588461E-05)
number of electron 97.9999950 magnetization
augmentation part 9.8468219 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0174
7.8628 4.9650 3.0521 2.5148 1.9544 1.9544 1.3452 1.3452 1.0246 1.0246
0.7498 0.7498 0.7556 0.7556 0.8461 0.8461 0.8162 0.5887 0.5887 0.5648
0.5648 0.4706 0.3462 0.2860 0.2106 0.2106 0.2330 0.1986 0.1503 0.1171
0.1171 0.1007 0.0933 0.0798 0.0714 0.0516 0.0390
free energy = 0.120676821086E+02 energy without entropy= 0.126151654755E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 39) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.5277867E-05 (-0.4001466E-06)
number of electron 97.9999950 magnetization
augmentation part 9.8468219 magnetization
free energy = 0.120676768307E+02 energy without entropy= 0.126150213932E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201 0.7089 0.6991
(the norm of the test charge is 1.0000)
1-110.8732 2 -82.5596 3 -40.9076 4 -41.3399 5 -40.4148
6 -41.7983 7 -48.8616 8 -41.8552 9 -41.4005 10 -41.8911
11 -40.9118 12 -44.6132 13 -42.6849 14 -42.0533 15 -40.4885
16 -40.6386 17 -39.9838 18 -40.3787 19 -40.3473 20 -42.6569
21 -41.2267 22 -40.9111 23 -40.6761 24 -40.0861 25 -39.9507
26 -40.9071 27 -40.0265 28 -42.6217 29 -83.4723 30 -86.3492
31 -88.2401 32 -74.2762 33 -60.8081 34 -72.4524 35 -61.5994
36 -59.6744 37 -61.0553 38 -62.1216 39 -61.8415 40 -60.8065
E-fermi : -4.7484 XC(G=0): -2.3089 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -37.1859 2.00000
2 -26.8248 2.00000
3 -25.3573 2.00000
4 -25.3377 2.00000
5 -25.2925 2.00000
6 -25.2262 2.00000
7 -25.1761 2.00000
8 -23.4024 2.00000
9 -22.5969 2.00000
10 -22.5252 2.00000
11 -19.1678 2.00000
12 -17.5190 2.00000
13 -17.4841 2.00000
14 -16.7960 2.00000
15 -15.9136 2.00000
16 -14.8731 2.00000
17 -14.5644 2.00000
18 -14.4797 2.00000
19 -14.3821 2.00000
20 -13.2482 2.00000
21 -13.0426 2.00000
22 -12.8504 2.00000
23 -12.1032 2.00000
24 -11.5611 2.00000
25 -10.8630 2.00000
26 -10.3562 2.00000
27 -10.3157 2.00000
28 -9.9642 2.00000
29 -9.5776 2.00000
30 -9.5409 2.00000
31 -9.2476 2.00000
32 -7.9913 2.00000
33 -7.9903 2.00000
34 -7.8423 2.00000
35 -7.2084 2.00000
36 -7.0592 2.00000
37 -7.0309 2.00000
38 -6.5088 2.00000
39 -5.8714 2.00000
40 -5.4475 2.00001
41 -5.3456 2.00020
42 -5.0964 2.03367
43 -4.9192 2.00530
44 -4.8747 1.86734
45 -4.8310 1.63771
46 -4.7719 1.19772
47 -4.7551 1.05719
48 -4.7508 1.02059
49 -4.7354 0.89052
50 -4.7300 0.84562
51 -4.7217 0.77631
52 -4.7082 0.66774
53 -4.6910 0.53632
54 -4.6842 0.48656
55 -4.6642 0.35268
56 -4.6500 0.26883
57 -4.6260 0.14932
58 -4.6253 0.14631
59 -4.6023 0.06006
60 -4.0598 -0.00001
61 -3.8114 -0.00000
62 -3.6953 -0.00000
63 -3.5518 -0.00000
64 -2.8315 -0.00000
65 -2.8021 -0.00000
66 -2.5774 -0.00000
67 -2.4355 -0.00000
68 -1.9830 -0.00000
69 -1.5431 -0.00000
70 -1.4155 -0.00000
71 -1.1027 -0.00000
72 -0.8204 -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
-24.926 0.009 0.045 -0.039 -0.003 7.513 -0.004 -0.022
0.009 -24.926 -0.025 -0.039 0.035 -0.004 7.513 0.012
0.045 -0.025 -24.990 0.009 0.058 -0.022 0.012 7.544
-0.039 -0.039 0.009 -25.022 0.017 0.019 0.019 -0.004
-0.003 0.035 0.058 0.017 -24.926 0.001 -0.017 -0.028
7.513 -0.004 -0.022 0.019 0.001 2.434 0.003 0.008
-0.004 7.513 0.012 0.019 -0.017 0.003 2.434 -0.004
-0.022 0.012 7.544 -0.004 -0.028 0.008 -0.004 2.422
0.019 0.019 -0.004 7.560 -0.008 -0.007 -0.007 0.002
0.001 -0.017 -0.028 -0.008 7.513 0.000 0.007 0.011
-0.001 -0.002 -0.001 0.002 -0.003 0.009 0.008 0.006
0.007 0.007 0.005 -0.004 0.010 -0.016 -0.014 -0.010
0.004 0.003 -0.002 -0.000 -0.003 0.007 0.008 0.006
-0.000 0.003 0.003 0.004 0.000 -0.001 -0.011 0.006
0.003 -0.000 -0.002 0.003 0.004 -0.011 -0.001 -0.003
0.006 0.004 -0.002 0.000 -0.004 0.012 0.013 0.011
0.000 0.004 0.005 0.006 0.000 -0.002 -0.018 0.011
0.004 0.000 -0.003 0.005 0.006 -0.018 -0.002 -0.006
total augmentation occupancy for first ion, spin component: 1
2.002 0.001 0.000 -0.001 0.001 0.009 0.004 0.002 -0.003 0.003 -0.005 -0.007 -0.005 -0.013 -0.010 0.009
0.001 2.003 0.000 -0.000 0.001 0.004 0.010 0.002 -0.002 0.006 -0.006 -0.008 0.011 -0.014 -0.012 0.000
0.000 0.000 2.002 0.000 0.001 0.002 0.002 0.008 0.001 0.006 -0.004 -0.005 0.038 -0.043 0.023 -0.019
-0.001 -0.000 0.000 2.003 0.000 -0.003 -0.002 0.001 0.010 0.003 0.004 0.005 -0.014 -0.003 0.007 0.006
0.001 0.001 0.001 0.000 2.003 0.003 0.006 0.006 0.003 0.015 -0.007 -0.009 0.070 -0.002 -0.036 -0.035
0.009 0.004 0.002 -0.003 0.003 0.023 0.008 0.010 -0.017 0.005 -0.006 -0.010 0.156 -0.049 -0.182 -0.045
0.004 0.010 0.002 -0.002 0.006 0.008 0.026 0.001 -0.014 0.014 -0.019 -0.011 0.182 -0.186 -0.045 -0.055
0.002 0.002 0.008 0.001 0.006 0.010 0.001 0.018 0.008 0.024 -0.015 -0.004 0.172 0.070 -0.012 -0.044
-0.003 -0.002 0.001 0.010 0.003 -0.017 -0.014 0.008 0.030 0.016 0.024 0.009 -0.038 0.172 0.193 0.017
0.003 0.006 0.006 0.003 0.015 0.005 0.014 0.024 0.016 0.048 -0.028 -0.007 0.308 0.029 0.084 -0.081
-0.005 -0.006 -0.004 0.004 -0.007 -0.006 -0.019 -0.015 0.024 -0.028 1.962 0.024 -0.185 0.061 0.044 0.150
-0.007 -0.008 -0.005 0.005 -0.009 -0.010 -0.011 -0.004 0.009 -0.007 0.024 0.007 -0.106 0.070 0.067 0.035
-0.005 0.011 0.038 -0.014 0.070 0.156 0.182 0.172 -0.038 0.308 -0.185 -0.106 2.907 -0.615 -0.551 -0.762
-0.013 -0.014 -0.043 -0.003 -0.002 -0.049 -0.186 0.070 0.172 0.029 0.061 0.070 -0.615 1.734 0.630 0.215
-0.010 -0.012 0.023 0.007 -0.036 -0.182 -0.045 -0.012 0.193 0.084 0.044 0.067 -0.551 0.630 1.751 0.180
0.009 0.000 -0.019 0.006 -0.035 -0.045 -0.055 -0.044 0.017 -0.081 0.150 0.035 -0.762 0.215 0.180 0.237
0.007 0.005 0.028 0.006 -0.001 0.025 0.044 -0.008 -0.046 -0.003 -0.072 -0.022 0.217 -0.392 -0.244 -0.081
0.004 0.007 -0.016 0.000 0.024 0.041 0.024 0.000 -0.050 -0.014 -0.061 -0.020 0.182 -0.244 -0.396 -0.066
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 162.16413 46.38829 427.74161 -32.14232 -89.65040 -200.67306
Hartree 1672.25229 1069.74959 1762.22967 -45.34257 -223.51580 -97.94285
E(xc) -367.24981 -365.20358 -367.81457 -0.49549 -0.07131 -0.35438
Local -2907.40468 -1884.99959 -3130.23645 166.21523 428.37578 258.41584
n-local -57.97646 -58.83772 -53.10744 -3.30827 -4.95232 5.75915
augment 194.91363 192.00562 190.49862 -0.00184 -2.77392 0.94949
Kinetic 1308.18315 1285.59269 1309.40257 -2.57566 0.73445 2.34193
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 16.9901034 296.8031586 150.8218830 82.3490798 108.1464758 -31.5038867
in kB 8.0655284 140.8981607 71.5980450 39.0926900 51.3392094 -14.9555001
external PRESSURE = 73.5205780 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.569E+02 -.267E+03 0.966E+02 -.626E+02 0.272E+03 -.102E+03 0.524E+01 -.437E+01 0.499E+01 -.243E-02 -.290E-01 0.820E-02
0.154E+03 0.550E+01 -.101E+03 -.191E+03 0.264E+01 0.124E+03 0.435E+02 -.959E+01 -.267E+02 -.240E-02 -.184E-02 -.591E-03
0.129E+02 0.981E+01 -.420E+01 -.160E+02 -.158E+02 0.717E+01 0.239E+01 0.461E+01 -.228E+01 0.207E-02 -.203E-02 0.226E-02
0.451E+01 0.945E+01 -.104E+02 -.451E+01 -.970E+01 0.112E+02 0.138E+00 0.953E-01 -.110E+01 0.102E-02 0.474E-03 0.191E-03
0.190E+01 -.574E+01 -.762E+01 -.199E+01 0.573E+01 0.749E+01 0.368E-01 -.122E-01 0.183E-01 0.924E-03 0.109E-02 -.587E-03
-.179E+02 0.368E+02 0.530E+01 0.193E+02 -.391E+02 -.601E+01 -.215E+01 0.355E+01 0.106E+01 0.682E-02 -.964E-02 -.409E-02
-.826E+01 -.724E+02 -.337E+02 0.822E+01 0.780E+02 0.374E+02 -.660E+00 -.489E+01 -.157E+01 0.151E-03 0.110E-02 -.905E-03
0.941E+01 -.490E+01 0.173E+02 -.101E+02 0.710E+01 -.198E+02 0.843E+00 -.236E+01 0.224E+01 0.985E-03 -.114E-03 0.136E-02
0.296E+02 -.832E+01 0.121E+02 -.306E+02 0.866E+01 -.123E+02 0.325E+01 -.106E+01 0.933E+00 -.116E-01 0.369E-02 -.255E-02
0.108E+02 0.383E+02 0.106E+01 -.986E+01 -.358E+02 -.126E+01 0.432E+00 0.111E+01 -.870E-01 0.784E-04 0.759E-04 0.134E-02
-.159E+02 0.186E+02 -.135E+02 0.181E+02 -.198E+02 0.154E+02 -.319E+01 0.153E+01 -.272E+01 -.100E-02 0.228E-02 0.310E-03
-.365E+02 0.457E+02 0.982E+01 0.404E+02 -.506E+02 -.103E+02 -.379E+01 0.428E+01 0.641E+00 -.651E-03 -.475E-04 -.127E-02
0.112E+02 0.134E+02 0.388E+01 -.246E+02 -.182E+02 -.785E+01 0.664E+01 0.239E+01 0.196E+01 -.424E-02 0.182E-02 0.267E-02
-.674E+00 0.177E+02 0.197E+01 0.135E+01 -.196E+02 -.210E+00 -.942E+00 0.228E+01 -.119E+01 0.735E-03 0.365E-03 0.112E-02
0.135E+01 -.724E+01 -.685E+01 -.237E+00 0.983E+01 0.587E+01 0.539E+00 0.132E+01 -.421E+00 -.867E-03 -.850E-04 0.121E-02
0.634E+01 -.123E+00 0.790E+00 -.495E+01 0.248E+01 -.193E+01 0.672E+00 0.121E+01 -.581E+00 -.293E-03 0.285E-02 -.216E-02
-.958E+00 -.639E+01 -.102E+01 0.957E+00 0.636E+01 0.102E+01 0.887E-02 -.170E-01 -.881E-02 -.158E-03 -.517E-04 -.955E-04
-.506E+00 0.390E+01 0.434E+01 0.446E+00 -.346E+01 -.414E+01 0.392E-02 0.209E-01 0.319E-01 0.306E-02 0.207E-03 -.104E-03
-.645E+01 -.222E+02 0.236E+01 0.534E+01 0.196E+02 -.144E+01 -.513E+00 -.131E+01 0.405E+00 -.698E-03 0.236E-03 0.520E-03
-.296E+02 -.158E+01 -.852E+01 0.430E+02 0.640E+01 0.125E+02 -.663E+01 -.237E+01 -.201E+01 -.426E-02 0.104E-02 0.183E-02
-.488E+02 -.970E+01 -.425E+02 0.497E+02 0.833E+01 0.434E+02 -.116E+01 -.913E-01 -.104E+01 -.289E-02 -.195E-02 -.183E-02
0.132E+02 0.649E+01 0.100E+02 -.154E+02 -.551E+01 -.118E+02 0.320E+01 -.148E+01 0.267E+01 -.630E-03 0.278E-02 0.105E-02
-.372E+01 -.185E+02 0.717E+01 0.239E+01 0.161E+02 -.602E+01 -.704E+00 -.122E+01 0.593E+00 0.212E-03 0.158E-02 -.875E-03
0.499E+01 0.147E+02 -.163E+01 -.421E+01 -.131E+02 0.896E+00 0.158E+00 0.402E+00 -.198E+00 0.106E-02 -.210E-03 -.993E-03
-.191E+01 -.761E+01 0.123E+01 0.688E+00 0.722E+01 -.964E+00 -.175E+00 -.809E-01 0.381E-01 0.723E-03 0.975E-03 0.441E-03
-.514E+01 -.255E+02 0.117E+02 0.817E+01 0.315E+02 -.147E+02 -.232E+01 -.465E+01 0.227E+01 0.121E-02 -.148E-02 0.174E-02
0.726E+00 -.191E+01 -.167E+01 -.708E+00 0.186E+01 0.167E+01 0.143E-01 0.882E-02 0.386E-02 0.381E-03 -.501E-03 -.546E-03
0.326E+02 -.265E+02 0.129E+02 -.345E+02 0.272E+02 -.135E+02 0.337E+01 -.213E+01 0.115E+01 0.351E-03 -.869E-04 0.251E-03
-.904E+02 -.215E+03 -.111E+02 0.292E+03 0.779E+03 0.201E+02 -.161E+02 -.458E+02 -.179E+01 -.208E-02 0.118E-02 0.619E-02
-.808E+02 0.218E+03 0.314E+03 0.161E+03 -.416E+03 -.663E+03 -.154E+02 0.327E+02 0.635E+02 0.276E-02 0.438E-02 -.741E-02
0.702E+02 -.129E+03 -.309E+03 -.148E+03 0.307E+03 0.636E+03 0.129E+02 -.138E+02 -.432E+02 0.201E-02 0.370E-02 -.524E-02
-.189E+02 0.141E+02 -.176E+02 0.240E+02 -.181E+02 0.204E+02 -.820E+01 0.904E+01 -.477E+01 0.616E-02 0.167E-02 0.235E-02
0.113E+02 0.169E+01 -.234E+02 -.193E+02 0.111E+02 0.274E+02 0.866E+01 -.140E+02 -.435E+01 0.868E-03 0.530E-02 -.280E-02
0.948E+02 0.296E+03 0.329E+01 -.281E+03 -.813E+03 -.104E+02 -.148E+01 -.406E+01 0.147E+00 -.972E-03 0.116E-02 0.533E-02
0.129E+02 0.924E+01 -.976E+01 -.126E+02 -.935E+01 0.973E+01 -.425E+00 0.201E+00 0.914E-01 0.327E-02 0.179E-02 -.154E-02
-.447E+02 0.145E+03 -.326E+02 0.445E+02 -.154E+03 0.334E+02 0.876E+00 0.984E+01 -.120E-01 -.417E-02 0.304E-02 -.148E-02
-.136E+02 0.119E+02 0.145E+02 0.266E+02 -.163E+02 -.108E+02 -.152E+02 0.513E+01 -.440E+01 0.200E-02 -.600E-03 0.275E-02
-.128E+03 0.253E+02 0.952E+02 0.132E+03 -.200E+02 -.101E+03 -.103E+02 -.310E+01 0.901E+01 -.120E-02 -.957E-03 -.172E-02
0.470E+01 -.916E+01 0.730E+01 -.779E+01 0.148E+02 -.963E+01 0.354E+01 -.717E+01 0.298E+01 0.264E-02 0.316E-02 -.115E-02
0.832E+01 -.566E+02 0.976E+01 0.717E+00 0.544E+02 -.661E+01 -.715E+01 -.216E+01 -.186E+01 0.211E-02 0.102E-03 0.732E-03
-----------------------------------------------------------------------------------------------
0.115E+00 0.460E+02 0.561E+01 0.686E-13 -.192E-12 0.622E-14 -.857E-01 -.460E+02 -.560E+01 0.110E-02 -.251E-02 0.390E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.73600 7.41664 7.85737 -0.512185 0.163241 -0.418748
12.85685 1.42369 8.07551 6.246624 -1.460703 -3.765952
3.38323 4.92398 3.54343 -0.708135 -1.384337 0.694104
2.39746 13.35810 3.69097 0.138306 -0.157985 -0.319033
2.21065 6.35253 10.20745 -0.049428 -0.016317 -0.107966
2.50913 0.64973 10.01249 -0.687474 1.178017 0.343839
7.15907 4.55219 12.37532 -0.701528 0.676284 2.137556
2.31101 14.09003 1.99317 0.137293 -0.164596 -0.254447
11.15120 3.72837 3.62966 2.239836 -0.712323 0.672299
5.37135 15.19713 0.66191 1.396850 3.603654 -0.289598
5.64035 14.41345 4.80221 -1.002461 0.416426 -0.823533
-0.36879 15.38634 7.30369 0.161322 -0.604040 0.178781
6.50833 1.62698 4.06998 -6.704493 -2.380483 -2.012210
2.50837 13.50821 2.57570 -0.266361 0.335564 0.574604
6.33550 4.83161 1.58456 1.654113 3.917534 -1.404351
12.27386 5.64271 1.87703 2.065986 3.567574 -1.721883
7.08656 9.25327 14.65484 0.006152 -0.041268 -0.008981
1.08863 4.66914 6.18825 -0.053345 0.460437 0.238778
6.79984 5.97454 1.21168 -1.620930 -3.887647 1.328945
7.06752 1.82668 4.23707 6.787697 2.447475 1.985486
9.05044 6.99025 9.10409 -0.255139 -1.457141 -0.116417
5.06669 14.68352 4.31799 0.942646 -0.494712 0.840415
12.84959 6.66149 1.38172 -2.036918 -3.636498 1.743029
14.15114 2.55528 0.49321 0.936421 1.996206 -0.933480
2.36230 4.91858 14.18075 -1.396797 -0.467733 0.304486
3.67694 5.50279 3.25952 0.712811 1.378525 -0.695540
5.60745 11.99808 7.82604 0.031877 -0.036949 -0.002611
13.78800 9.45466 6.32903 1.483571 -1.371986 0.480433
6.19054 2.37563 0.58104 185.953760 517.405100 7.270356
7.17468 3.20348 11.41259 65.236510 -164.940800 -285.423756
7.03960 3.53262 11.99529 -64.542480 164.409824 283.165507
0.75566 7.11651 7.19026 -3.130639 5.100898 -1.900967
1.90089 1.64997 10.31259 0.676186 -1.170351 -0.389561
5.99405 1.82849 0.57279 -187.395049 -521.053366 -6.982486
4.44155 2.60679 5.40182 -0.195575 0.096540 0.061345
8.20472 5.50904 8.47341 0.669118 1.292122 0.748177
12.32744 3.34649 3.96860 -2.172804 0.724636 -0.713944
13.93442 1.22713 7.39836 -6.374618 2.182151 3.569016
14.82011 4.43964 14.60331 0.446946 -1.522155 0.651502
-0.21365 8.85643 6.67061 1.882335 -4.390815 1.296804
-----------------------------------------------------------------------------------
total drift: 0.029973 0.010054 0.008160
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = 12.0676768307 eV
energy without entropy= 12.6150213932 energy(sigma->0) = 12.25012502
d Force =-0.3300670E+03[-0.685E+03, 0.246E+02] d Energy =-0.1291465E+03-0.201E+03
d Force =-0.7830606E+03[-0.132E+04,-0.250E+03] d Ewald =-0.5925452E+03-0.191E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.402E+05 g(Stress)= 0.000E+00
retain information from N= 2 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 0.0149
eigenvalue spectrum of G is 0.0127 0.0170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 1) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.1494043E+03 (-0.2421827E+03)
number of electron 97.9999964 magnetization
augmentation part 8.7808098 magnetization
free energy = -0.137336590257E+03 energy without entropy= -0.136800817180E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 2) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.2093846E+02 (-0.1863224E+02)
number of electron 97.9999974 magnetization
augmentation part 9.4461748 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8641
0.8641
free energy = -0.158275049113E+03 energy without entropy= -0.158247525136E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 3) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.2699581E+02 (-0.2366831E+02)
number of electron 97.9999962 magnetization
augmentation part 9.0344759 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9936
1.5232 0.4639
free energy = -0.131279242624E+03 energy without entropy= -0.131324441238E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 4) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.2426603E+02 (-0.2503515E+02)
number of electron 97.9999964 magnetization
augmentation part 9.1083279 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0007
2.1384 0.4318 0.4318
free energy = -0.155545276342E+03 energy without entropy= -0.155542669477E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 5) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1951813E+02 (-0.7272158E+01)
number of electron 97.9999967 magnetization
augmentation part 8.8457131 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9624
2.4673 0.5976 0.3922 0.3922
free energy = -0.136027142882E+03 energy without entropy= -0.135958181743E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 6) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.2380846E+01 (-0.4967601E+01)
number of electron 97.9999963 magnetization
augmentation part 8.9996862 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8696
2.5414 0.6166 0.5760 0.3069 0.3069
free energy = -0.133646297325E+03 energy without entropy= -0.133539649076E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 7) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.7616213E+01 (-0.1740465E+01)
number of electron 97.9999963 magnetization
augmentation part 8.8936995 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7908
2.5343 0.7729 0.5675 0.3461 0.2619 0.2619
free energy = -0.126030084796E+03 energy without entropy= -0.125894792953E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 8) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1717432E+01 (-0.8081097E+01)
number of electron 97.9999973 magnetization
augmentation part 8.8670738 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7340
2.5188 0.9517 0.5405 0.4633 0.2510 0.2510 0.1614
free energy = -0.127747516523E+03 energy without entropy= -0.127701892173E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 9) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.4454128E+01 (-0.8967104E+00)
number of electron 97.9999967 magnetization
augmentation part 9.0161913 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6696
2.5157 0.9759 0.5082 0.5082 0.2926 0.2926 0.1318 0.1318
free energy = -0.123293388312E+03 energy without entropy= -0.123205232310E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 10) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1639373E+00 (-0.1782086E+01)
number of electron 97.9999964 magnetization
augmentation part 8.8678378 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6408
2.5101 1.0116 0.5525 0.5525 0.4565 0.2226 0.2226 0.1553 0.0834
free energy = -0.123129451027E+03 energy without entropy= -0.123214467753E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 11) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.6514639E+00 (-0.5242071E+00)
number of electron 97.9999971 magnetization
augmentation part 8.8515103 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6201
2.5068 1.0822 0.7569 0.5064 0.5064 0.2509 0.2509 0.1665 0.0870 0.0870
free energy = -0.122477987102E+03 energy without entropy= -0.122393563932E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 12) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.3072835E+00 (-0.5335233E+00)
number of electron 97.9999967 magnetization
augmentation part 8.8988392 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6201
2.4979 1.4450 0.8675 0.5004 0.5004 0.2799 0.2799 0.1489 0.1489 0.0832
0.0690
free energy = -0.122170703652E+03 energy without entropy= -0.122100801227E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 13) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2105501E+00 (-0.3939756E+00)
number of electron 97.9999966 magnetization
augmentation part 9.0340539 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6053
2.5108 1.6081 0.8331 0.5458 0.5458 0.3750 0.2354 0.1889 0.1889 0.0820
0.0820 0.0675
free energy = -0.121960153527E+03 energy without entropy= -0.121684033661E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 14) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1833687E+00 (-0.6547164E+00)
number of electron 97.9999966 magnetization
augmentation part 8.9722867 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5790
2.5217 1.6012 0.7899 0.6168 0.6168 0.4121 0.2396 0.2396 0.1589 0.1010
0.1010 0.0693 0.0589
free energy = -0.121776784810E+03 energy without entropy= -0.121450240587E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 15) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2270847E-01 (-0.1922903E+00)
number of electron 97.9999964 magnetization
augmentation part 9.0120650 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5696
2.5191 1.7044 0.7321 0.7321 0.6044 0.4782 0.2796 0.2796 0.1456 0.1456
0.1388 0.0777 0.0777 0.0594
free energy = -0.121799493282E+03 energy without entropy= -0.121490346896E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 16) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1777831E+00 (-0.1202856E+00)
number of electron 97.9999965 magnetization
augmentation part 9.0229181 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5538
2.5273 1.6396 0.8815 0.8815 0.5229 0.4986 0.2772 0.2772 0.1721 0.1604
0.1604 0.0911 0.0792 0.0792 0.0583
free energy = -0.121621710205E+03 energy without entropy= -0.121327037898E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 17) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1404793E+00 (-0.6563357E-01)
number of electron 97.9999968 magnetization
augmentation part 8.8825889 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5449
2.5346 1.6499 0.9701 0.9701 0.5318 0.4354 0.3639 0.2659 0.2659 0.1588
0.1588 0.1195 0.0830 0.0830 0.0685 0.0592
free energy = -0.121481230925E+03 energy without entropy= -0.121221692590E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 18) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.2895057E-01 (-0.1554632E+00)
number of electron 97.9999964 magnetization
augmentation part 9.0065842 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5351
2.5461 1.7862 0.9884 0.9884 0.4938 0.4938 0.3792 0.2885 0.2885 0.1604
0.1604 0.1568 0.0919 0.0770 0.0770 0.0582 0.0625
free energy = -0.121452280356E+03 energy without entropy= -0.120957470100E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 19) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.3427630E-01 (-0.2005556E-01)
number of electron 97.9999965 magnetization
augmentation part 8.9894755 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5218
2.5483 1.9032 0.8957 0.8957 0.5501 0.4582 0.4069 0.4069 0.2529 0.2529
0.1676 0.1365 0.1365 0.0905 0.0905 0.0750 0.0590 0.0664
free energy = -0.121486556656E+03 energy without entropy= -0.120981442307E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 20) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.5318385E-01 (-0.1485886E+00)
number of electron 97.9999965 magnetization
augmentation part 8.9837695 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5101
2.5440 1.9252 0.9260 0.9260 0.5856 0.4177 0.4177 0.3866 0.2798 0.2798
0.1831 0.1831 0.1531 0.0989 0.0989 0.0853 0.0760 0.0588 0.0652
free energy = -0.121433372805E+03 energy without entropy= -0.121004935104E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 21) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2251197E-01 (-0.9862771E-01)
number of electron 97.9999967 magnetization
augmentation part 8.9669986 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5094
2.5528 1.8762 0.9951 0.9951 0.5810 0.5810 0.5684 0.4161 0.2643 0.2643
0.1954 0.1954 0.1528 0.1069 0.0924 0.0924 0.0748 0.0667 0.0590 0.0584
free energy = -0.121410860837E+03 energy without entropy= -0.120966675834E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 22) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.3860241E-01 (-0.6348310E-02)
number of electron 97.9999967 magnetization
augmentation part 8.9301849 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4913
2.5496 1.8963 0.9704 0.9704 0.6273 0.6273 0.5580 0.4289 0.2607 0.2607
0.1941 0.1941 0.1527 0.1039 0.0940 0.0940 0.0753 0.0588 0.0657 0.0679
0.0679
free energy = -0.121449463243E+03 energy without entropy= -0.121085239824E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 23) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.5029499E-01 (-0.1782077E-02)
number of electron 97.9999967 magnetization
augmentation part 8.9395371 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5698
2.6143 2.3798 1.5908 0.9441 0.9441 0.9071 0.5309 0.4358 0.4358 0.2396
0.2396 0.2036 0.2036 0.1566 0.1566 0.0998 0.0998 0.0885 0.0750 0.0588
0.0684 0.0638
free energy = -0.121399168251E+03 energy without entropy= -0.120986709694E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 24) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.2403445E-01 (-0.9392850E-02)
number of electron 97.9999966 magnetization
augmentation part 8.9628688 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5667
2.8562 2.5256 1.2679 1.0776 1.0776 0.8601 0.5018 0.5018 0.3274 0.3274
0.2367 0.2367 0.1878 0.1878 0.1668 0.1424 0.0997 0.0997 0.0883 0.0750
0.0588 0.0682 0.0637
free energy = -0.121375133803E+03 energy without entropy= -0.120887221271E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 25) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.4950369E-03 (-0.6355526E-02)
number of electron 97.9999966 magnetization
augmentation part 8.9653926 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5933
3.3205 2.5146 1.6495 1.0275 1.0275 0.8046 0.5173 0.5173 0.4836 0.4836
0.2272 0.2272 0.2165 0.2165 0.1596 0.1596 0.1343 0.0998 0.0998 0.0880
0.0750 0.0588 0.0683 0.0638
free energy = -0.121374638766E+03 energy without entropy= -0.120883466601E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 26) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.6933222E-02 (-0.1600627E-01)
number of electron 97.9999966 magnetization
augmentation part 8.9595132 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5875
2.8805 2.4877 1.8725 0.9843 0.9843 0.8903 0.6354 0.6354 0.4996 0.4668
0.4668 0.2349 0.2349 0.2093 0.2093 0.1561 0.1561 0.1289 0.0996 0.0996
0.0881 0.0750 0.0588 0.0683 0.0638
free energy = -0.121381571988E+03 energy without entropy= -0.120870940471E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 27) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1132770E-01 (-0.4921472E-02)
number of electron 97.9999966 magnetization
augmentation part 8.9617992 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6053
3.0178 2.4712 1.8798 1.2321 1.2321 0.7859 0.7032 0.7032 0.5123 0.5123
0.4035 0.4035 0.2331 0.2331 0.2107 0.2107 0.1564 0.1564 0.1284 0.0996
0.0996 0.0881 0.0750 0.0588 0.0683 0.0638
free energy = -0.121370244292E+03 energy without entropy= -0.120853843241E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 28) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.2855318E-02 (-0.1873528E-02)
number of electron 97.9999966 magnetization
augmentation part 8.9532995 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6143
2.7881 2.7394 1.8941 1.2322 0.9978 0.9978 0.9636 0.6143 0.6143 0.5573
0.4693 0.4693 0.3661 0.2330 0.2330 0.2111 0.2111 0.1564 0.1564 0.1285
0.0996 0.0996 0.0881 0.0750 0.0588 0.0683 0.0638
free energy = -0.121367388974E+03 energy without entropy= -0.120870564347E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 29) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.4556765E-02 (-0.2900637E-03)
number of electron 97.9999967 magnetization
augmentation part 8.9537646 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6453
2.8549 2.8549 1.9485 1.6357 1.1210 1.1210 0.7668 0.7668 0.7803 0.5418
0.4648 0.4648 0.4318 0.4318 0.2331 0.2331 0.2109 0.2109 0.1564 0.1564
0.1284 0.0996 0.0996 0.0881 0.0750 0.0588 0.0683 0.0638
free energy = -0.121371945738E+03 energy without entropy= -0.120875086614E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 30) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.7847654E-03 (-0.3590067E-03)
number of electron 97.9999966 magnetization
augmentation part 8.9578002 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6576
2.7982 2.7982 2.0789 2.0789 1.1072 1.1072 0.8369 0.8369 0.6652 0.6652
0.5097 0.5097 0.4271 0.4271 0.3428 0.2331 0.2331 0.2109 0.2109 0.1564
0.1564 0.1284 0.0996 0.0996 0.0881 0.0750 0.0588 0.0683 0.0638
free energy = -0.121371160973E+03 energy without entropy= -0.120861039718E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 31) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1732958E-02 (-0.3939136E-03)
number of electron 97.9999967 magnetization
augmentation part 8.9533471 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7018
3.6056 2.9441 2.5469 1.7247 1.1461 1.1461 0.9244 0.9244 0.6790 0.6790
0.6235 0.4983 0.4983 0.4343 0.3980 0.3980 0.2331 0.2331 0.2109 0.2109
0.1564 0.1564 0.1284 0.0996 0.0996 0.0881 0.0750 0.0588 0.0683 0.0638
free energy = -0.121372893931E+03 energy without entropy= -0.120872909440E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 32) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.6538022E-03 (-0.7948978E-03)
number of electron 97.9999966 magnetization
augmentation part 8.9590887 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7199
4.1133 2.5158 2.5158 1.7080 1.7080 1.0777 1.0777 0.8016 0.8016 0.7943
0.6290 0.5082 0.5082 0.5146 0.4170 0.4170 0.3262 0.2331 0.2331 0.2109
0.2109 0.1564 0.1564 0.1284 0.0996 0.0996 0.0881 0.0750 0.0588 0.0683
0.0638
free energy = -0.121372240129E+03 energy without entropy= -0.120864002397E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 33) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1675005E-03 (-0.2331371E-03)
number of electron 97.9999966 magnetization
augmentation part 8.9573589 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7572
4.8009 2.4582 2.3658 2.3658 1.5084 1.1877 1.1877 0.8489 0.8489 0.7063
0.7063 0.6728 0.5111 0.5111 0.4972 0.4191 0.4191 0.3335 0.2331 0.2331
0.2109 0.2109 0.1564 0.1564 0.1284 0.0996 0.0996 0.0881 0.0750 0.0588
0.0683 0.0638
free energy = -0.121372407630E+03 energy without entropy= -0.120864497320E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 34) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1901483E-03 (-0.3904465E-04)
number of electron 97.9999966 magnetization
augmentation part 8.9564569 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8066
5.6039 2.6808 2.5007 2.5007 1.6629 1.3711 1.0567 1.0567 0.9036 0.7781
0.7781 0.5547 0.5547 0.5359 0.5142 0.5142 0.4176 0.4176 0.3334 0.2331
0.2331 0.2109 0.2109 0.1564 0.1564 0.1284 0.0996 0.0996 0.0881 0.0750
0.0588 0.0683 0.0638
free energy = -0.121372597778E+03 energy without entropy= -0.120867268588E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 35) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1690723E-03 (-0.5533639E-04)
number of electron 97.9999966 magnetization
augmentation part 8.9569661 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8226
6.0352 2.8540 2.2929 2.2183 2.2183 1.4899 1.0868 1.0868 0.8506 0.8014
0.8014 0.6332 0.6332 0.5144 0.5144 0.4891 0.4163 0.4163 0.4032 0.3292
0.2331 0.2331 0.2109 0.2109 0.1564 0.1564 0.1284 0.0996 0.0996 0.0881
0.0750 0.0588 0.0683 0.0638
free energy = -0.121372766850E+03 energy without entropy= -0.120867325732E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 36) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.6035257E-04 (-0.2141408E-04)
number of electron 97.9999966 magnetization
augmentation part 8.9567296 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8574
6.6818 2.9065 2.6646 1.9266 1.9266 1.9377 1.0988 1.0988 0.9425 0.9425
0.7900 0.7900 0.7055 0.5990 0.5166 0.5166 0.4953 0.4181 0.4181 0.4203
0.3310 0.2331 0.2331 0.2109 0.2109 0.1564 0.1564 0.1284 0.0996 0.0996
0.0881 0.0750 0.0588 0.0683 0.0638
free energy = -0.121372827203E+03 energy without entropy= -0.120866783327E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 37) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.1104315E-03 (-0.2782592E-05)
number of electron 97.9999966 magnetization
augmentation part 8.9567315 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8789
6.8962 2.8099 2.4962 2.4962 2.3163 1.4724 1.3128 1.3128 0.9188 0.9188
0.8711 0.8711 0.7055 0.7055 0.5567 0.5130 0.5130 0.4895 0.4164 0.4164
0.4204 0.3305 0.2331 0.2331 0.2109 0.2109 0.1564 0.1564 0.1284 0.0996
0.0996 0.0881 0.0750 0.0588 0.0683 0.0638
free energy = -0.121372937634E+03 energy without entropy= -0.120867039624E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 38) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.5036666E-04 (-0.2767084E-05)
number of electron 97.9999966 magnetization
augmentation part 8.9564321 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9223
7.4280 3.6379 2.6249 2.2002 2.2002 1.9983 1.6197 1.1385 1.1385 0.9384
0.8344 0.8344 0.7028 0.7028 0.5707 0.5707 0.5155 0.5155 0.4759 0.4290
0.4181 0.4181 0.3307 0.2331 0.2331 0.2109 0.2109 0.1564 0.1564 0.1284
0.0996 0.0996 0.0881 0.0750 0.0588 0.0683 0.0638
free energy = -0.121372988001E+03 energy without entropy= -0.120867806839E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 39) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.2667706E-04 (-0.1668039E-05)
number of electron 97.9999966 magnetization
augmentation part 8.9565476 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9582
7.8660 4.0016 2.7919 2.2542 2.2045 2.2045 1.6973 1.1873 1.1873 0.8553
0.8553 0.8217 0.8217 0.8357 0.6507 0.6507 0.5133 0.5133 0.5415 0.4853
0.4170 0.4170 0.4247 0.3307 0.2331 0.2331 0.2109 0.2109 0.1564 0.1564
0.1284 0.0996 0.0996 0.0881 0.0750 0.0588 0.0683 0.0638
free energy = -0.121373014678E+03 energy without entropy= -0.120867731932E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 40) ---------------------------------------
eigenvalue-minimisations : 90
total energy-change (2. order) :-0.1339613E-04 (-0.3440548E-06)
number of electron 97.9999966 magnetization
augmentation part 8.9566005 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9878
8.1149 4.5176 2.4902 2.4685 2.4685 2.0580 2.0580 1.2107 1.2107 0.9361
0.9195 0.9195 0.8391 0.8391 0.6879 0.6879 0.5857 0.5137 0.5137 0.5314
0.4820 0.4169 0.4169 0.4250 0.3307 0.2331 0.2331 0.2109 0.2109 0.1564
0.1564 0.1284 0.0996 0.0996 0.0881 0.0750 0.0588 0.0683 0.0638
free energy = -0.121373028074E+03 energy without entropy= -0.120867360266E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 41) ---------------------------------------
eigenvalue-minimisations : 90
total energy-change (2. order) :-0.7590602E-05 (-0.9889849E-06)
number of electron 97.9999966 magnetization
augmentation part 8.9566005 magnetization
free energy = -0.121373035665E+03 energy without entropy= -0.120867453747E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201 0.7089 0.6991
(the norm of the test charge is 1.0000)
1-111.1900 2 -82.7885 3 -40.9436 4 -41.5776 5 -40.7568
6 -42.0401 7 -47.9131 8 -42.0944 9 -41.6268 10 -43.8813
11 -41.0690 12 -44.8424 13 -42.4192 14 -42.2912 15 -40.3458
16 -40.7354 17 -40.3447 18 -40.6338 19 -40.1391 20 -42.3905
21 -41.4753 22 -41.0681 23 -40.7738 24 -40.3084 25 -40.2254
26 -40.9424 27 -40.3264 28 -42.8517 29 -74.5885 30 -76.4163
31 -76.7686 32 -74.5073 33 -61.1282 34 -61.3776 35 -61.9102
36 -60.0753 37 -61.3208 38 -62.3587 39 -62.0854 40 -61.0463
E-fermi : -4.9777 XC(G=0): -2.3172 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.1455 2.00000
2 -27.0443 2.00000
3 -25.6653 2.00000
4 -25.6464 2.00000
5 -25.6164 2.00000
6 -25.5432 2.00000
7 -25.4992 2.00000
8 -20.0521 2.00000
9 -18.8050 2.00000
10 -17.0409 2.00000
11 -16.1290 2.00000
12 -15.1317 2.00000
13 -14.8091 2.00000
14 -14.6900 2.00000
15 -14.6815 2.00000
16 -14.3092 2.00000
17 -13.4878 2.00000
18 -13.2439 2.00000
19 -12.3021 2.00000
20 -12.1086 2.00000
21 -11.7988 2.00000
22 -11.1359 2.00000
23 -10.7340 2.00000
24 -10.5927 2.00000
25 -10.5241 2.00000
26 -10.1796 2.00000
27 -9.6998 2.00000
28 -9.6841 2.00000
29 -9.5767 2.00000
30 -9.5044 2.00000
31 -8.2333 2.00000
32 -8.1113 2.00000
33 -7.5941 2.00000
34 -7.4530 2.00000
35 -7.3951 2.00000
36 -7.2774 2.00000
37 -7.2579 2.00000
38 -7.2260 2.00000
39 -6.0532 2.00000
40 -5.6799 2.00001
41 -5.5809 2.00017
42 -5.2368 2.06953
43 -5.1468 2.00146
44 -5.1381 1.98101
45 -5.0566 1.61357
46 -4.9969 1.16140
47 -4.9929 1.12800
48 -4.9749 0.97609
49 -4.9744 0.97185
50 -4.9600 0.85033
51 -4.9475 0.74731
52 -4.9380 0.67050
53 -4.9147 0.49498
54 -4.9108 0.46720
55 -4.8905 0.33367
56 -4.8780 0.26121
57 -4.8526 0.13766
58 -4.8400 0.08810
59 -4.8271 0.04595
60 -4.2780 -0.00001
61 -3.9537 -0.00000
62 -3.9200 -0.00000
63 -3.9082 -0.00000
64 -3.7654 -0.00000
65 -3.1796 -0.00000
66 -3.0495 -0.00000
67 -2.9936 -0.00000
68 -2.8074 -0.00000
69 -2.6240 -0.00000
70 -2.1991 -0.00000
71 -1.8299 -0.00000
72 -1.5989 -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
-25.188 0.010 0.034 -0.044 -0.004 7.655 -0.005 -0.017
0.010 -25.182 -0.028 -0.030 0.041 -0.005 7.652 0.014
0.034 -0.028 -25.240 0.010 0.054 -0.017 0.014 7.680
-0.044 -0.030 0.010 -25.272 0.018 0.021 0.014 -0.005
-0.004 0.041 0.054 0.018 -25.188 0.002 -0.020 -0.026
7.655 -0.005 -0.017 0.021 0.002 2.372 0.003 0.006
-0.005 7.652 0.014 0.014 -0.020 0.003 2.373 -0.004
-0.017 0.014 7.680 -0.005 -0.026 0.006 -0.004 2.363
0.021 0.014 -0.005 7.695 -0.008 -0.008 -0.005 0.002
0.002 -0.020 -0.026 -0.008 7.655 0.000 0.008 0.010
-0.001 -0.002 -0.001 0.002 -0.003 0.007 0.010 0.004
0.006 0.008 0.005 -0.004 0.009 -0.012 -0.017 -0.008
0.004 0.003 -0.001 -0.000 -0.002 0.007 0.008 0.006
-0.000 0.003 0.004 0.004 0.000 -0.001 -0.011 0.006
0.003 -0.000 -0.002 0.003 0.004 -0.011 -0.001 -0.003
0.006 0.005 -0.002 0.000 -0.003 0.012 0.013 0.011
0.000 0.004 0.006 0.006 0.000 -0.002 -0.018 0.011
0.004 0.000 -0.003 0.005 0.006 -0.018 -0.002 -0.006
total augmentation occupancy for first ion, spin component: 1
2.002 0.001 0.000 -0.000 0.001 0.009 0.004 0.003 -0.003 0.003 -0.005 -0.007 -0.005 -0.013 -0.008 0.009
0.001 2.002 0.001 -0.001 0.001 0.004 0.010 0.002 -0.003 0.006 -0.006 -0.009 0.009 -0.014 -0.013 0.002
0.000 0.001 2.002 0.000 0.001 0.003 0.002 0.007 0.001 0.006 -0.003 -0.004 0.036 -0.047 0.022 -0.017
-0.000 -0.001 0.000 2.003 0.000 -0.003 -0.003 0.001 0.010 0.003 0.004 0.005 -0.014 0.000 0.003 0.006
0.001 0.001 0.001 0.000 2.003 0.003 0.006 0.006 0.003 0.015 -0.007 -0.008 0.068 -0.002 -0.033 -0.034
0.009 0.004 0.003 -0.003 0.003 0.023 0.008 0.009 -0.017 0.004 -0.009 -0.010 0.148 -0.052 -0.177 -0.044
0.004 0.010 0.002 -0.003 0.006 0.008 0.027 0.001 -0.014 0.015 -0.017 -0.011 0.187 -0.190 -0.045 -0.056
0.003 0.002 0.007 0.001 0.006 0.009 0.001 0.017 0.008 0.024 -0.017 -0.004 0.166 0.067 -0.006 -0.044
-0.003 -0.003 0.001 0.010 0.003 -0.017 -0.014 0.008 0.030 0.016 0.023 0.009 -0.037 0.175 0.191 0.016
0.003 0.006 0.006 0.003 0.015 0.004 0.015 0.024 0.016 0.048 -0.029 -0.007 0.307 0.024 0.090 -0.082
-0.005 -0.006 -0.003 0.004 -0.007 -0.009 -0.017 -0.017 0.023 -0.029 1.967 0.023 -0.183 0.055 0.050 0.149
-0.007 -0.009 -0.004 0.005 -0.008 -0.010 -0.011 -0.004 0.009 -0.007 0.023 0.007 -0.106 0.071 0.066 0.035
-0.005 0.009 0.036 -0.014 0.068 0.148 0.187 0.166 -0.037 0.307 -0.183 -0.106 2.849 -0.661 -0.491 -0.755
-0.013 -0.014 -0.047 0.000 -0.002 -0.052 -0.190 0.067 0.175 0.024 0.055 0.071 -0.661 1.739 0.647 0.222
-0.008 -0.013 0.022 0.003 -0.033 -0.177 -0.045 -0.006 0.191 0.090 0.050 0.066 -0.491 0.647 1.712 0.173
0.009 0.002 -0.017 0.006 -0.034 -0.044 -0.056 -0.044 0.016 -0.082 0.149 0.035 -0.755 0.222 0.173 0.237
0.007 0.005 0.031 0.004 -0.000 0.026 0.044 -0.008 -0.047 -0.002 -0.070 -0.022 0.224 -0.387 -0.248 -0.082
0.002 0.007 -0.016 0.002 0.022 0.040 0.024 -0.001 -0.050 -0.014 -0.063 -0.020 0.175 -0.248 -0.386 -0.066
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 121.45770 -245.86581 243.44078 -100.42268 -190.21466 -158.65013
Hartree 1551.46550 976.14913 1669.32603 -37.25011 -209.84522 -104.07556
E(xc) -352.88575 -350.90012 -353.58931 -0.45355 -0.25859 -0.35191
Local -2756.93222 -1799.30732 -2985.27404 145.10426 419.46661 261.53049
n-local -25.34850 -16.91620 -18.42616 0.67823 -2.56202 5.75547
augment 189.89879 189.65477 190.07814 -0.06713 -0.12329 -0.30700
Kinetic 1233.07820 1184.21739 1224.25997 -9.36765 -11.03928 2.86899
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -27.1584074 -50.8602917 -18.0767252 -1.7786364 5.4235561 6.7703656
in kB -12.8926177 -24.1443574 -8.5813687 -0.8443529 2.5746662 3.2140226
external PRESSURE = -15.2061146 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.573E+02 -.267E+03 0.956E+02 -.629E+02 0.272E+03 -.101E+03 0.507E+01 -.444E+01 0.522E+01 -.208E-01 0.545E-02 -.114E-01
0.153E+03 0.557E+01 -.101E+03 -.191E+03 0.252E+01 0.125E+03 0.438E+02 -.952E+01 -.270E+02 0.151E-03 -.336E-02 0.822E-02
0.129E+02 0.992E+01 -.421E+01 -.159E+02 -.158E+02 0.710E+01 0.236E+01 0.458E+01 -.225E+01 0.310E-02 -.503E-02 0.405E-02
0.453E+01 0.941E+01 -.104E+02 -.453E+01 -.967E+01 0.112E+02 0.140E+00 0.964E-01 -.111E+01 0.143E-02 0.178E-02 0.121E-02
0.188E+01 -.568E+01 -.760E+01 -.197E+01 0.567E+01 0.748E+01 0.223E-01 -.348E-02 0.105E-01 0.666E-03 -.576E-03 -.647E-03
-.179E+02 0.368E+02 0.527E+01 0.194E+02 -.392E+02 -.599E+01 -.219E+01 0.359E+01 0.107E+01 0.130E-02 0.515E-03 -.151E-02
-.142E+02 -.822E+02 -.243E+02 0.174E+02 0.994E+02 0.274E+02 -.189E+01 -.101E+02 -.188E+01 -.849E-03 -.794E-03 -.288E-04
0.948E+01 -.495E+01 0.173E+02 -.102E+02 0.714E+01 -.198E+02 0.856E+00 -.236E+01 0.224E+01 0.127E-02 0.159E-02 0.421E-03
0.297E+02 -.830E+01 0.121E+02 -.307E+02 0.866E+01 -.123E+02 0.332E+01 -.108E+01 0.956E+00 -.104E-01 0.282E-02 -.260E-02
0.144E+02 0.471E+02 -.102E+00 -.142E+02 -.467E+02 0.405E-01 0.128E+01 0.329E+01 -.260E+00 -.227E-03 0.101E-02 0.141E-02
-.159E+02 0.186E+02 -.135E+02 0.182E+02 -.197E+02 0.155E+02 -.321E+01 0.153E+01 -.274E+01 -.198E-02 0.549E-02 0.946E-03
-.364E+02 0.457E+02 0.978E+01 0.403E+02 -.505E+02 -.103E+02 -.377E+01 0.428E+01 0.631E+00 0.277E-02 -.836E-03 0.116E-03
0.111E+02 0.134E+02 0.433E+01 -.233E+02 -.177E+02 -.802E+01 0.640E+01 0.230E+01 0.194E+01 -.808E-02 0.346E-02 0.480E-02
-.603E+00 0.176E+02 0.193E+01 0.127E+01 -.195E+02 -.160E+00 -.931E+00 0.227E+01 -.119E+01 0.145E-02 0.116E-02 0.310E-03
0.197E+01 -.915E+01 -.876E+01 -.888E+00 0.118E+02 0.782E+01 0.548E+00 0.134E+01 -.418E+00 -.156E-02 -.138E-02 0.196E-02
0.630E+01 -.242E-01 0.724E+00 -.492E+01 0.237E+01 -.187E+01 0.692E+00 0.123E+01 -.581E+00 -.255E-03 0.219E-02 -.184E-02
-.979E+00 -.651E+01 -.976E+00 0.977E+00 0.650E+01 0.982E+00 0.567E-02 -.339E-02 -.387E-02 -.441E-03 0.119E-04 0.196E-03
-.520E+00 0.390E+01 0.431E+01 0.462E+00 -.347E+01 -.411E+01 0.231E-02 0.187E-01 0.316E-01 0.497E-02 -.170E-02 -.121E-03
-.650E+01 -.233E+02 0.197E+01 0.541E+01 0.207E+02 -.105E+01 -.525E+00 -.132E+01 0.433E+00 -.119E-02 -.109E-02 0.102E-02
-.292E+02 -.141E+01 -.807E+01 0.415E+02 0.583E+01 0.117E+02 -.642E+01 -.230E+01 -.191E+01 -.783E-02 0.173E-02 0.292E-02
-.487E+02 -.964E+01 -.425E+02 0.496E+02 0.828E+01 0.434E+02 -.118E+01 -.914E-01 -.106E+01 0.512E-03 0.960E-03 0.852E-03
0.132E+02 0.633E+01 0.100E+02 -.155E+02 -.532E+01 -.119E+02 0.321E+01 -.150E+01 0.268E+01 -.105E-02 0.653E-02 0.239E-02
-.382E+01 -.186E+02 0.721E+01 0.249E+01 0.162E+02 -.607E+01 -.707E+00 -.124E+01 0.608E+00 0.271E-03 0.127E-02 -.687E-03
0.498E+01 0.147E+02 -.164E+01 -.420E+01 -.131E+02 0.895E+00 0.169E+00 0.412E+00 -.196E+00 0.126E-02 -.116E-02 -.813E-03
-.189E+01 -.745E+01 0.127E+01 0.646E+00 0.705E+01 -.993E+00 -.217E+00 -.671E-01 0.445E-01 0.136E-02 -.183E-03 0.833E-04
-.497E+01 -.253E+02 0.116E+02 0.795E+01 0.312E+02 -.145E+02 -.232E+01 -.461E+01 0.226E+01 0.153E-02 -.393E-02 0.292E-02
0.733E+00 -.191E+01 -.168E+01 -.717E+00 0.187E+01 0.167E+01 0.104E-01 -.705E-03 -.208E-02 -.491E-03 0.121E-02 -.448E-03
0.326E+02 -.265E+02 0.129E+02 -.344E+02 0.273E+02 -.135E+02 0.336E+01 -.213E+01 0.115E+01 0.352E-03 0.299E-03 0.209E-03
-.407E+02 -.771E+02 -.135E+02 0.473E+02 0.945E+02 0.133E+02 -.111E+02 -.301E+02 -.509E-01 -.593E-02 -.132E-02 0.851E-02
-.470E+02 0.139E+03 0.166E+03 0.539E+02 -.158E+03 -.197E+03 -.784E+01 0.217E+02 0.356E+02 -.565E-02 -.293E-02 -.200E-02
0.392E+02 -.408E+02 -.158E+03 -.502E+02 0.262E+02 0.178E+03 0.107E+02 0.472E+01 -.252E+02 -.401E-02 -.316E-02 -.132E-02
-.193E+02 0.146E+02 -.177E+02 0.243E+02 -.187E+02 0.207E+02 -.827E+01 0.936E+01 -.484E+01 0.739E-02 -.248E-02 0.150E-02
0.110E+02 0.155E+01 -.236E+02 -.191E+02 0.113E+02 0.276E+02 0.876E+01 -.140E+02 -.435E+01 0.567E-02 0.110E-02 -.508E-02
0.321E+02 0.124E+03 0.517E+01 -.299E+02 -.119E+03 -.537E+01 0.927E+00 0.334E+01 0.752E+00 -.299E-02 0.163E-02 0.698E-02
0.128E+02 0.944E+01 -.929E+01 -.126E+02 -.953E+01 0.928E+01 -.383E+00 0.187E+00 0.616E-01 0.108E-02 -.391E-03 0.224E-03
-.445E+02 0.145E+03 -.338E+02 0.444E+02 -.153E+03 0.341E+02 0.761E+00 0.940E+01 0.509E+00 -.719E-02 -.538E-02 -.211E-02
-.139E+02 0.121E+02 0.144E+02 0.269E+02 -.166E+02 -.107E+02 -.152E+02 0.515E+01 -.442E+01 0.245E-02 -.169E-02 0.126E-02
-.128E+03 0.251E+02 0.955E+02 0.132E+03 -.200E+02 -.101E+03 -.103E+02 -.302E+01 0.895E+01 0.827E-02 -.338E-02 0.324E-02
0.442E+01 -.889E+01 0.735E+01 -.765E+01 0.146E+02 -.971E+01 0.369E+01 -.724E+01 0.301E+01 0.497E-02 -.618E-04 -.212E-02
0.856E+01 -.572E+02 0.979E+01 0.295E+00 0.549E+02 -.673E+01 -.696E+01 -.222E+01 -.176E+01 0.270E-02 0.199E-03 0.651E-03
-----------------------------------------------------------------------------------------------
-.126E+02 0.185E+02 0.131E+02 -.655E-13 -.284E-13 0.835E-13 0.127E+02 -.185E+02 -.131E+02 -.261E-01 -.424E-03 0.237E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.73600 7.41664 7.85737 -0.508084 0.214462 -0.463284
12.85691 1.42355 8.07554 6.337303 -1.441075 -3.839647
3.38265 4.92284 3.54401 -0.656633 -1.278680 0.642043
2.39758 13.35797 3.69071 0.137896 -0.157660 -0.320730
2.21061 6.35252 10.20736 -0.062001 -0.009267 -0.110024
2.50857 0.65070 10.01278 -0.653762 1.165979 0.352222
7.15849 4.55274 12.37708 1.337907 7.128102 1.238331
2.31112 14.08989 1.99296 0.131115 -0.161283 -0.252886
11.15304 3.72778 3.63021 2.225575 -0.710227 0.665178
5.37250 15.20009 0.66167 1.430384 3.685185 -0.320064
5.63953 14.41379 4.80154 -0.962420 0.397142 -0.792388
-0.36866 15.38585 7.30384 0.151016 -0.555502 0.160235
6.50281 1.62502 4.06833 -5.800588 -2.047547 -1.746982
2.50815 13.50849 2.57617 -0.264307 0.331987 0.577094
6.33686 4.83483 1.58341 1.631872 3.976197 -1.350846
12.27555 5.64564 1.87561 2.070500 3.578438 -1.732431
7.08657 9.25323 14.65484 0.002136 -0.016939 0.002009
1.08858 4.66952 6.18844 -0.051272 0.445262 0.229807
6.79851 5.97135 1.21277 -1.623661 -3.888682 1.347223
7.07310 1.82869 4.23870 5.875541 2.122167 1.733895
9.05023 6.98906 9.10400 -0.268099 -1.449836 -0.095096
5.06747 14.68311 4.31868 0.900472 -0.476476 0.809614
12.84792 6.65851 1.38315 -2.038712 -3.648296 1.750682
14.15191 2.55692 0.49244 0.954592 2.018453 -0.938926
2.36115 4.91820 14.18100 -1.463481 -0.474085 0.317522
3.67753 5.50393 3.25895 0.661395 1.272800 -0.642476
5.60748 11.99805 7.82604 0.025321 -0.038982 -0.007113
13.78922 9.45354 6.32942 1.525187 -1.382193 0.501534
6.34348 2.80117 0.58702 -4.530574 -12.758510 -0.268834
7.22834 3.06782 11.17784 -1.028235 2.894906 4.508504
6.98652 3.66785 12.22818 -0.263682 -9.843296 -5.912857
0.75309 7.12070 7.18870 -3.193262 5.229344 -1.917051
1.90144 1.64901 10.31227 0.641591 -1.148652 -0.389317
5.83992 1.39995 0.56705 3.101190 9.003861 0.555125
4.44139 2.60687 5.40187 -0.182802 0.098523 0.052381
8.20527 5.51011 8.47402 0.658624 1.103103 0.755644
12.32565 3.34708 3.96801 -2.160455 0.721657 -0.709038
13.93425 1.22785 7.39817 -6.454892 2.116897 3.656579
14.82047 4.43839 14.60384 0.468238 -1.521534 0.651093
-0.21211 8.85282 6.67168 1.899069 -4.495742 1.303276
-----------------------------------------------------------------------------------
total drift: 0.021747 0.007085 0.006880
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -121.3730356649 eV
energy without entropy= -120.8674537466 energy(sigma->0) = -121.20450836
d Force = 0.3356128E+03[-0.144E+02, 0.686E+03] d Energy = 0.1334407E+03 0.202E+03
d Force = 0.7030252E+03[ 0.221E+03, 0.119E+04] d Ewald = 0.5172617E+03 0.186E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.433E+02 g(Stress)= 0.000E+00
retain information from N= 1 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 0.0167
eigenvalue spectrum of G is 0.0167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 1) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1006486E+03 (-0.2574402E+03)
number of electron 98.0000036 magnetization
augmentation part 9.8186004 magnetization
free energy = -0.207243934513E+02 energy without entropy= -0.206729254750E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 2) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.6142128E+02 (-0.5712115E+02)
number of electron 98.0000031 magnetization
augmentation part 9.7588650 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8530
0.8530
free energy = -0.821456776089E+02 energy without entropy= -0.820229689948E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 3) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.4644745E+02 (-0.7257352E+01)
number of electron 98.0000030 magnetization
augmentation part 9.5832262 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5402
2.5236 0.5568
free energy = -0.356982290887E+02 energy without entropy= -0.355639580878E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 4) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.1075983E+03 (-0.6778310E+02)
number of electron 98.0000029 magnetization
augmentation part 10.0471733 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0557
2.0901 0.5385 0.5385
free energy = -0.143296509930E+03 energy without entropy= -0.143232477934E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 5) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.9618321E+02 (-0.1749924E+02)
number of electron 98.0000032 magnetization
augmentation part 9.5430501 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8881
2.0506 0.5538 0.5538 0.3944
free energy = -0.471132990678E+02 energy without entropy= -0.469808416490E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 6) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1500178E+02 (-0.2635375E+01)
number of electron 98.0000027 magnetization
augmentation part 9.4712686 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7477
1.8768 0.6260 0.4713 0.4713 0.2932
free energy = -0.321115158458E+02 energy without entropy= -0.321203154977E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 7) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1886488E+01 (-0.5347908E+01)
number of electron 98.0000029 magnetization
augmentation part 9.4107565 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6664
1.8855 0.6198 0.5016 0.5016 0.3728 0.1174
free energy = -0.302250279005E+02 energy without entropy= -0.301270192536E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 8) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2161204E+01 (-0.1414136E+01)
number of electron 98.0000031 magnetization
augmentation part 9.4824303 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6681
1.9872 0.6920 0.6920 0.5302 0.5302 0.1341 0.1107
free energy = -0.280638238465E+02 energy without entropy= -0.279327264487E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 9) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.2658240E+01 (-0.2608810E+01)
number of electron 98.0000027 magnetization
augmentation part 9.4310884 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6243
1.8859 0.7320 0.7320 0.6656 0.4655 0.2156 0.2156 0.0820
free energy = -0.254055837646E+02 energy without entropy= -0.252383825275E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 10) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.7488910E+00 (-0.1637403E+01)
number of electron 98.0000026 magnetization
augmentation part 9.3457277 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5705
1.5072 1.1277 0.6443 0.6443 0.4419 0.2563 0.2563 0.1738 0.0831
free energy = -0.246566927304E+02 energy without entropy= -0.247201850699E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 11) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.6975232E+00 (-0.2574435E+01)
number of electron 98.0000027 magnetization
augmentation part 9.6360314 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5255
1.5547 1.0800 0.6535 0.6535 0.3802 0.3608 0.2085 0.2085 0.0775 0.0775
free energy = -0.239591695034E+02 energy without entropy= -0.237504508350E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 12) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.8344817E+00 (-0.5771404E+00)
number of electron 98.0000028 magnetization
augmentation part 9.4284712 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5141
1.6317 1.0013 0.7075 0.7075 0.4671 0.4671 0.1927 0.1927 0.1400 0.0797
0.0678
free energy = -0.231246878296E+02 energy without entropy= -0.228475473223E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 13) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1448272E+00 (-0.8873417E-01)
number of electron 98.0000027 magnetization
augmentation part 9.4602056 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5124
1.8271 0.7567 0.7567 0.7541 0.7541 0.4722 0.2113 0.2113 0.1292 0.1292
0.0805 0.0669
free energy = -0.229798606447E+02 energy without entropy= -0.226444365620E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 14) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1248239E+00 (-0.3014900E+00)
number of electron 98.0000029 magnetization
augmentation part 9.3894564 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4977
2.0030 0.8105 0.8105 0.7058 0.7058 0.4421 0.2463 0.1926 0.1926 0.1562
0.0801 0.0622 0.0622
free energy = -0.228550367384E+02 energy without entropy= -0.226337900189E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 15) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1732892E+00 (-0.2775265E+00)
number of electron 98.0000028 magnetization
augmentation part 9.4183478 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5194
1.8122 1.1423 0.9408 0.9408 0.5671 0.5671 0.3664 0.2213 0.2213 0.1617
0.1098 0.0788 0.0788 0.0627
free energy = -0.226817475437E+02 energy without entropy= -0.224226254289E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 16) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1788657E+01 (-0.2475350E+00)
number of electron 98.0000030 magnetization
augmentation part 9.6049898 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5338
2.0108 1.1022 1.1022 0.9546 0.6451 0.6451 0.4290 0.2407 0.2407 0.1586
0.1586 0.0939 0.0809 0.0809 0.0632
free energy = -0.244704045765E+02 energy without entropy= -0.244481599628E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 17) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.8745650E+00 (-0.1408676E+01)
number of electron 98.0000026 magnetization
augmentation part 9.5178135 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4992
1.8179 1.0906 1.0906 1.1284 0.6075 0.6075 0.4324 0.2325 0.2325 0.2095
0.1161 0.1161 0.0844 0.0787 0.0787 0.0631
free energy = -0.235958395668E+02 energy without entropy= -0.234072870491E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 18) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1844738E+00 (-0.8204688E-01)
number of electron 98.0000026 magnetization
augmentation part 9.5530351 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5116
2.0181 1.2610 1.2610 0.9290 0.6221 0.6221 0.3780 0.3780 0.2126 0.2126
0.1783 0.1783 0.1228 0.0980 0.0810 0.0810 0.0634
free energy = -0.234113657345E+02 energy without entropy= -0.233272026934E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 19) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.7198561E+00 (-0.8769178E-01)
number of electron 98.0000026 magnetization
augmentation part 9.4911184 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4861
2.0265 1.2711 1.2711 0.9253 0.6218 0.6218 0.3801 0.3436 0.2145 0.2145
0.1895 0.1895 0.1318 0.0963 0.0811 0.0811 0.0634 0.0272
free energy = -0.226915096003E+02 energy without entropy= -0.224916039737E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 20) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.4103250E-01 (-0.1990177E-02)
number of electron 98.0000026 magnetization
augmentation part 9.4917455 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4700
2.0568 1.2651 1.2651 0.9153 0.6265 0.6265 0.3741 0.3741 0.2183 0.2183
0.1836 0.1836 0.0990 0.1361 0.0946 0.0815 0.0815 0.0648 0.0648
free energy = -0.226504770976E+02 energy without entropy= -0.224394596017E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 21) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.1374992E-01 (-0.2367815E-03)
number of electron 98.0000026 magnetization
augmentation part 9.4915811 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4913
1.8742 1.4611 1.4611 0.9046 0.6138 0.6138 0.4097 0.4097 0.3867 0.3867
0.2232 0.2232 0.1643 0.1643 0.1143 0.0950 0.0950 0.0810 0.0810 0.0635
free energy = -0.226642270134E+02 energy without entropy= -0.224519950112E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 22) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.3822252E+00 (-0.1733088E-01)
number of electron 98.0000026 magnetization
augmentation part 9.4534716 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5748
2.6070 2.6070 1.0714 0.7563 0.7563 0.6643 0.6643 0.3832 0.3832 0.4814
0.4064 0.2264 0.2264 0.1627 0.1627 0.0966 0.0966 0.0930 0.0808 0.0808
0.0635
free energy = -0.222820017670E+02 energy without entropy= -0.219596750672E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 23) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.3149684E+00 (-0.2905184E+00)
number of electron 98.0000027 magnetization
augmentation part 9.4451380 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5675
2.5663 2.5663 0.9315 0.9315 0.9335 0.6543 0.6543 0.4155 0.4155 0.4601
0.4115 0.2262 0.2262 0.2514 0.1641 0.1641 0.0970 0.0970 0.0932 0.0808
0.0808 0.0635
free energy = -0.225969701904E+02 energy without entropy= -0.223116588840E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 24) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.2475645E+00 (-0.4335596E-01)
number of electron 98.0000028 magnetization
augmentation part 9.4434585 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5754
2.8476 2.2939 1.0155 1.0155 1.0058 0.6151 0.6151 0.5586 0.4356 0.4356
0.3755 0.3755 0.3512 0.2273 0.2273 0.1633 0.1633 0.0969 0.0969 0.0931
0.0808 0.0808 0.0635
free energy = -0.223494056504E+02 energy without entropy= -0.219817852043E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 25) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1163990E+00 (-0.4215835E-01)
number of electron 98.0000027 magnetization
augmentation part 9.4719781 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5408
2.1968 2.1968 1.1457 1.1457 0.6590 0.6590 0.6566 0.5627 0.5627 0.4225
0.4225 0.3900 0.3900 0.2750 0.2274 0.2274 0.1636 0.1636 0.0969 0.0969
0.0931 0.0808 0.0808 0.0635
free energy = -0.222330066319E+02 energy without entropy= -0.218001614035E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 26) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1468557E+00 (-0.3685360E-01)
number of electron 98.0000026 magnetization
augmentation part 9.4798304 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5382
2.3987 2.3987 1.1039 1.1039 0.7236 0.7236 0.6223 0.6223 0.4156 0.4156
0.4219 0.4219 0.2886 0.2886 0.2277 0.2277 0.2118 0.1635 0.1635 0.0969
0.0969 0.0931 0.0808 0.0808 0.0635
free energy = -0.220861509132E+02 energy without entropy= -0.216184232117E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 27) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.4392092E-01 (-0.1446599E-01)
number of electron 98.0000026 magnetization
augmentation part 9.4723381 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5780
2.5802 2.5802 1.0705 1.0705 0.9403 0.9403 0.6382 0.6382 0.4875 0.4875
0.4244 0.4244 0.4774 0.3705 0.3705 0.2274 0.2274 0.2346 0.1636 0.1636
0.0969 0.0969 0.0931 0.0808 0.0808 0.0635
free energy = -0.221300718327E+02 energy without entropy= -0.216858057867E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 28) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.5458887E-02 (-0.5982998E-02)
number of electron 98.0000027 magnetization
augmentation part 9.4791752 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5823
2.4741 2.4741 1.1738 1.1738 1.0324 1.0324 0.6464 0.6464 0.5763 0.5763
0.4305 0.4305 0.3702 0.3702 0.3873 0.3873 0.2275 0.2275 0.2448 0.1636
0.1636 0.0969 0.0969 0.0931 0.0808 0.0808 0.0635
free energy = -0.221355307197E+02 energy without entropy= -0.216514909180E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 29) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.2386473E-01 (-0.4156496E-02)
number of electron 98.0000027 magnetization
augmentation part 9.4723060 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6050
2.6917 2.6917 1.4273 1.4273 0.9282 0.9282 0.6381 0.6381 0.6417 0.6417
0.4317 0.4317 0.4175 0.4175 0.3637 0.3637 0.3247 0.2275 0.2275 0.2414
0.1636 0.1636 0.0969 0.0969 0.0931 0.0808 0.0808 0.0635
free energy = -0.221116659887E+02 energy without entropy= -0.216355618670E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 30) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1491763E-01 (-0.2420352E-02)
number of electron 98.0000027 magnetization
augmentation part 9.4713866 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6333
2.8762 2.8762 1.5304 1.5304 0.8612 0.8612 0.7935 0.7101 0.7101 0.6342
0.6342 0.4304 0.4304 0.3839 0.3839 0.4425 0.3960 0.3479 0.2275 0.2275
0.2403 0.1636 0.1636 0.0969 0.0969 0.0931 0.0808 0.0808 0.0635
free energy = -0.220967483621E+02 energy without entropy= -0.216132972644E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 31) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1566013E-01 (-0.1256718E-01)
number of electron 98.0000027 magnetization
augmentation part 9.5047046 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6193
2.6327 2.6327 1.4780 1.4780 1.1163 0.8349 0.8349 0.9242 0.6424 0.6424
0.6152 0.4310 0.4310 0.4480 0.4162 0.4162 0.3775 0.3775 0.3132 0.2275
0.2275 0.2416 0.1636 0.1636 0.0969 0.0969 0.0931 0.0808 0.0808 0.0635
free energy = -0.221124084872E+02 energy without entropy= -0.215893038595E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 32) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1916571E-02 (-0.2104323E-01)
number of electron 98.0000027 magnetization
augmentation part 9.4900125 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6469
3.4115 2.1928 2.1928 1.2182 1.2182 0.9513 0.9513 0.8853 0.6385 0.6385
0.4297 0.4297 0.5481 0.5481 0.3750 0.3750 0.4529 0.3916 0.3916 0.2275
0.2275 0.2760 0.2429 0.1636 0.1636 0.0969 0.0969 0.0931 0.0808 0.0808
0.0635
free energy = -0.221104919161E+02 energy without entropy= -0.215921552530E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 33) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.5997870E-02 (-0.3390269E-02)
number of electron 98.0000027 magnetization
augmentation part 9.4871061 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6507
3.2297 2.1618 2.1618 1.3217 1.3217 1.0621 1.0621 0.6351 0.6351 0.7217
0.7217 0.4298 0.4298 0.5700 0.5700 0.3768 0.3768 0.4324 0.3956 0.3956
0.2275 0.2275 0.2738 0.2433 0.1636 0.1636 0.0969 0.0969 0.0931 0.0808
0.0808 0.0635
free energy = -0.221044940462E+02 energy without entropy= -0.215954038586E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 34) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.3336822E-03 (-0.1204074E-02)
number of electron 98.0000027 magnetization
augmentation part 9.4861318 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6742
3.1173 2.5381 2.5381 1.3359 1.3359 1.0611 1.0611 0.8452 0.8452 0.6341
0.6341 0.6532 0.4298 0.4298 0.5072 0.5072 0.3760 0.3760 0.4137 0.3976
0.3976 0.2275 0.2275 0.2763 0.2432 0.1636 0.1636 0.0969 0.0969 0.0931
0.0808 0.0808 0.0635
free energy = -0.221048277284E+02 energy without entropy= -0.215926119750E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 35) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2425205E-02 (-0.8614111E-03)
number of electron 98.0000027 magnetization
augmentation part 9.4902189 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6919
3.6862 2.3834 2.0520 1.6473 1.6473 1.0155 1.0155 0.9678 0.9678 0.6362
0.6362 0.7243 0.4298 0.4298 0.5543 0.5543 0.3764 0.3764 0.4585 0.3868
0.3868 0.3798 0.2275 0.2275 0.2741 0.2433 0.1636 0.1636 0.0635 0.0969
0.0969 0.0808 0.0808 0.0931
free energy = -0.221072529335E+02 energy without entropy= -0.215982867927E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 36) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1347665E-04 (-0.3811131E-02)
number of electron 98.0000027 magnetization
augmentation part 9.4850750 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7147
3.8310 2.9419 1.8693 1.8693 1.4333 1.4333 0.9900 0.9900 0.8730 0.8730
0.6348 0.6348 0.4298 0.4298 0.5504 0.5504 0.5698 0.3765 0.3765 0.3930
0.3930 0.3961 0.3648 0.2275 0.2275 0.2728 0.2434 0.1636 0.1636 0.0635
0.0969 0.0969 0.0808 0.0808 0.0931
free energy = -0.221072394568E+02 energy without entropy= -0.215980681980E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 37) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.9618903E-03 (-0.7446066E-03)
number of electron 98.0000027 magnetization
augmentation part 9.4829600 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7358
4.1825 3.0777 1.8885 1.8885 1.5413 1.5413 1.0002 1.0002 0.8922 0.8922
0.6352 0.6352 0.7164 0.4298 0.4298 0.5440 0.5440 0.3765 0.3765 0.4509
0.4509 0.3959 0.3959 0.3916 0.2275 0.2275 0.2725 0.2434 0.1636 0.1636
0.0635 0.0969 0.0969 0.0808 0.0808 0.0931
free energy = -0.221062775665E+02 energy without entropy= -0.216007836562E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 38) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.6249677E-03 (-0.1460562E-03)
number of electron 98.0000027 magnetization
augmentation part 9.4850996 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7510
4.3852 3.0176 1.8101 1.8101 1.8524 1.8524 1.0043 1.0043 0.8977 0.8977
0.8492 0.6349 0.6349 0.4298 0.4298 0.5524 0.5524 0.5900 0.3765 0.3765
0.4323 0.3997 0.3997 0.3937 0.3937 0.2275 0.2275 0.2725 0.2434 0.1636
0.1636 0.0635 0.0969 0.0969 0.0808 0.0808 0.0931
free energy = -0.221069025342E+02 energy without entropy= -0.215994804341E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 39) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.3346470E-03 (-0.1355488E-03)
number of electron 98.0000027 magnetization
augmentation part 9.4855725 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7931
5.2143 3.3486 2.0502 2.0502 1.9348 1.3842 1.1911 1.1911 1.0004 1.0004
0.6351 0.6351 0.7277 0.7277 0.4298 0.4298 0.5316 0.5316 0.3765 0.3765
0.5295 0.3964 0.3964 0.4194 0.4100 0.4100 0.2275 0.2275 0.2726 0.2434
0.1636 0.1636 0.0635 0.0969 0.0969 0.0808 0.0808 0.0931
free energy = -0.221072371813E+02 energy without entropy= -0.215990991318E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 40) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.6642622E-04 (-0.6347852E-04)
number of electron 98.0000027 magnetization
augmentation part 9.4843977 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8267
5.9204 3.3086 2.0486 2.0486 1.8723 1.8723 1.2226 1.2226 1.0064 1.0064
0.8753 0.8753 0.6351 0.6351 0.4298 0.4298 0.6248 0.5402 0.5402 0.5599
0.3765 0.3765 0.4326 0.4007 0.4007 0.3859 0.3859 0.2275 0.2275 0.2726
0.2434 0.1636 0.1636 0.0635 0.0969 0.0969 0.0808 0.0808 0.0931
free energy = -0.221073036075E+02 energy without entropy= -0.216003164406E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 41) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.1073632E-03 (-0.1860627E-04)
number of electron 98.0000027 magnetization
augmentation part 9.4843441 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8536
6.4318 2.9282 2.9282 1.9364 1.9364 1.6638 1.3624 1.1812 1.1812 1.0056
1.0056 0.8114 0.8114 0.6351 0.6351 0.6526 0.4298 0.4298 0.5403 0.5403
0.5317 0.3765 0.3765 0.4328 0.4008 0.4008 0.3840 0.3840 0.2275 0.2275
0.2726 0.2434 0.1636 0.1636 0.0635 0.0969 0.0969 0.0808 0.0808 0.0931
free energy = -0.221074109707E+02 energy without entropy= -0.215999314347E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 42) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.9263087E-04 (-0.1767672E-04)
number of electron 98.0000027 magnetization
augmentation part 9.4848316 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8671
6.7901 2.7680 2.7680 2.1552 1.9289 1.9289 1.3584 1.0080 1.0080 1.1052
1.1052 0.9778 0.9778 0.6351 0.6351 0.6965 0.6965 0.4298 0.4298 0.5431
0.5431 0.3765 0.3765 0.4956 0.4317 0.4031 0.4031 0.3839 0.3839 0.2275
0.2275 0.2726 0.2434 0.1636 0.1636 0.0635 0.0969 0.0969 0.0808 0.0808
0.0931
free energy = -0.221075036016E+02 energy without entropy= -0.215995170057E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 43) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.2992792E-04 (-0.1234102E-04)
number of electron 98.0000027 magnetization
augmentation part 9.4842054 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9002
7.2577 3.1581 3.1581 2.2511 1.8987 1.8987 1.4624 1.2603 1.2603 1.0065
1.0065 0.8802 0.8802 0.8558 0.6351 0.6351 0.4298 0.4298 0.6436 0.6436
0.5416 0.5416 0.5060 0.3765 0.3765 0.4317 0.4031 0.4031 0.3838 0.3838
0.2275 0.2275 0.2726 0.2434 0.1636 0.1636 0.0635 0.0969 0.0969 0.0808
0.0808 0.0931
free energy = -0.221075335295E+02 energy without entropy= -0.216003882198E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 44) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.1437523E-04 (-0.2666461E-05)
number of electron 98.0000027 magnetization
augmentation part 9.4843969 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9303
7.5001 3.8136 3.2841 1.9502 1.9502 1.9064 1.9064 1.2772 1.2772 1.0070
1.0070 0.9698 0.9698 0.8160 0.8160 0.6351 0.6351 0.4298 0.4298 0.6340
0.6340 0.5413 0.5413 0.3765 0.3765 0.5015 0.4318 0.4030 0.4030 0.3838
0.3838 0.2275 0.2275 0.2726 0.2434 0.1636 0.1636 0.0635 0.0969 0.0969
0.0808 0.0808 0.0931
free energy = -0.221075479047E+02 energy without entropy= -0.216003732829E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 45) ---------------------------------------
eigenvalue-minimisations : 90
total energy-change (2. order) :-0.1584781E-04 (-0.1124555E-05)
number of electron 98.0000027 magnetization
augmentation part 9.4844041 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9412
7.7892 4.0706 3.1537 1.9012 1.9012 1.9032 1.9032 1.2861 1.2861 1.1185
1.1185 1.0068 1.0068 0.8363 0.8363 0.6351 0.6351 0.7645 0.4298 0.4298
0.6289 0.6289 0.5412 0.5412 0.3765 0.3765 0.4931 0.4323 0.4030 0.4030
0.3838 0.3838 0.2275 0.2275 0.2726 0.2434 0.1636 0.1636 0.0635 0.0969
0.0969 0.0808 0.0808 0.0931
free energy = -0.221075637525E+02 energy without entropy= -0.216004943841E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 46) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.3735884E-05 (-0.2854404E-06)
number of electron 98.0000027 magnetization
augmentation part 9.4844041 magnetization
free energy = -0.221075674884E+02 energy without entropy= -0.216004892764E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201 0.7089 0.6991
(the norm of the test charge is 1.0000)
1-111.0179 2 -97.2472 3 -40.0585 4 -41.3772 5 -40.4563
6 -42.9803 7 -42.1248 8 -41.8471 9 -43.3200 10 -45.4634
11 -41.9238 12 -44.3197 13 -40.8782 14 -42.0947 15 -39.9861
16 -40.6402 17 -40.1644 18 -40.3009 19 -39.9412 20 -40.7712
21 -41.3962 22 -41.9378 23 -40.6466 24 -40.1179 25 -40.0432
26 -40.0571 27 -40.0569 28 -43.3534 29 -74.3685 30 -75.3006
31 -75.7338 32 -74.2001 33 -60.6190 34 -60.8802 35 -61.7172
36 -59.6922 37 -60.5816 38 -78.4670 39 -61.7905 40 -60.8512
E-fermi : -4.7886 XC(G=0): -2.2974 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -25.9195 2.00000
3 -25.5010 2.00000
4 -25.4749 2.00000
5 -25.4692 2.00000
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28 -9.3783 2.00000
29 -9.1436 2.00000
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36 -7.0995 2.00000
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40 -6.9031 2.00000
41 -6.1474 2.00000
42 -5.0464 2.06976
43 -4.9144 1.86484
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45 -4.8863 1.72702
46 -4.8204 1.26513
47 -4.8170 1.23767
48 -4.7949 1.05286
49 -4.7864 0.98086
50 -4.7766 0.89863
51 -4.7604 0.76374
52 -4.7484 0.66723
53 -4.7278 0.51049
54 -4.7251 0.49111
55 -4.7191 0.44899
56 -4.6895 0.26471
57 -4.6451 0.06830
58 -4.6183 -0.00435
59 -4.5479 -0.07077
60 -3.6698 -0.00000
61 -3.2381 -0.00000
62 -2.9690 -0.00000
63 -2.9258 -0.00000
64 -2.5908 -0.00000
65 -2.5256 -0.00000
66 -2.3553 -0.00000
67 -2.3227 -0.00000
68 -1.9557 -0.00000
69 -1.4517 -0.00000
70 -1.4475 -0.00000
71 -1.1285 -0.00000
72 -0.8979 -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
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-0.006 -25.041 -0.030 -0.032 0.041 0.003 7.576 0.014
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 384.12254 -263.85953 382.28300 -117.90164 -274.86120 -345.74058
Hartree 1613.95389 1060.15298 1751.80481 -31.78172 -233.34984 -90.26034
E(xc) -362.62728 -360.99243 -363.27997 -0.51000 -0.55466 -0.51144
Local -2842.09444 -1883.25383 -3098.95439 143.88571 518.68397 254.08989
n-local -57.88823 -35.00855 -47.59226 2.24389 -3.37937 14.53588
augment 194.17746 193.06607 194.20371 -0.12381 0.33094 -0.47042
Kinetic 1306.00266 1227.05700 1280.10239 -14.52758 7.58372 -16.17538
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 247.7544658 -50.7304444 110.6751633 -18.7151549 14.4535645 -184.5323973
in kB 117.6138040 -24.0827164 52.5396260 -8.8844435 6.8613847 -87.6010737
external PRESSURE = 48.6902379 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.629E+02 -.271E+03 0.992E+02 -.681E+02 0.275E+03 -.105E+03 0.447E+01 -.371E+01 0.477E+01 0.485E-02 -.915E-02 -.408E-02
0.277E+03 0.113E+02 -.188E+03 -.938E+03 0.239E+02 0.641E+03 0.699E+02 -.194E+01 -.487E+02 0.712E-02 0.107E-02 -.697E-02
0.116E+02 0.749E+01 -.293E+01 -.121E+02 -.834E+01 0.337E+01 0.157E+01 0.304E+01 -.150E+01 -.128E-03 -.612E-03 0.145E-03
0.452E+01 0.981E+01 -.111E+02 -.453E+01 -.101E+02 0.121E+02 0.129E+00 0.151E+00 -.127E+01 -.448E-03 0.597E-03 0.290E-03
0.194E+01 -.549E+01 -.708E+01 -.195E+01 0.546E+01 0.706E+01 0.891E-02 0.197E-02 0.118E-01 -.205E-03 -.813E-03 -.238E-03
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-.756E+01 -.413E+02 -.139E+02 0.726E+01 0.406E+02 0.141E+02 -.190E+00 -.100E+01 -.148E+00 0.329E-04 -.148E-02 -.756E-03
0.914E+01 -.407E+01 0.176E+02 -.976E+01 0.612E+01 -.202E+02 0.730E+00 -.215E+01 0.227E+01 -.475E-03 0.431E-03 0.448E-03
0.382E+02 -.110E+02 0.145E+02 -.472E+02 0.139E+02 -.171E+02 0.618E+01 -.200E+01 0.175E+01 0.753E-02 -.286E-02 0.247E-02
0.193E+02 0.599E+02 -.887E+00 -.236E+02 -.710E+02 0.156E+01 0.274E+01 0.710E+01 -.466E+00 -.273E-03 0.552E-03 0.125E-03
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0.134E+01 0.959E+01 0.179E+01 0.116E+01 -.852E+01 -.928E+00 0.138E+01 0.528E+00 0.468E+00 0.206E-03 0.199E-03 0.511E-03
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-.986E+00 -.623E+01 -.966E+00 0.983E+00 0.621E+01 0.960E+00 0.851E-02 0.792E-02 0.122E-02 -.948E-04 -.369E-04 0.857E-04
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-.901E+01 -.297E+02 0.394E+01 0.949E+01 0.309E+02 -.432E+01 -.137E+01 -.342E+01 0.111E+01 -.696E-04 -.230E-02 0.113E-02
-.184E+02 0.195E+01 -.480E+01 0.158E+02 -.281E+01 0.402E+01 -.140E+01 -.518E+00 -.414E+00 0.534E-03 0.107E-03 0.329E-03
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0.626E+01 0.166E+02 -.282E+01 -.528E+01 -.149E+02 0.199E+01 0.261E+00 0.576E+00 -.287E+00 -.919E-03 -.128E-02 0.147E-02
-.275E+01 -.785E+01 0.163E+01 0.147E+01 0.734E+01 -.131E+01 -.246E+00 -.862E-01 0.601E-01 0.302E-03 -.778E-03 -.192E-03
-.389E+01 -.228E+02 0.103E+02 0.433E+01 0.237E+02 -.108E+02 -.154E+01 -.305E+01 0.151E+01 -.279E-03 -.633E-03 0.354E-03
0.674E+00 -.188E+01 -.165E+01 -.653E+00 0.183E+01 0.164E+01 0.119E-01 -.714E-03 -.341E-02 -.113E-03 0.603E-03 -.219E-03
0.302E+02 -.290E+02 0.128E+02 -.294E+02 0.285E+02 -.126E+02 0.252E+01 -.182E+01 0.938E+00 -.144E-03 0.115E-03 -.318E-04
-.414E+02 -.786E+02 -.131E+02 0.480E+02 0.966E+02 0.129E+02 -.114E+02 -.312E+02 0.207E+00 0.209E-03 -.207E-02 0.886E-03
-.641E+02 0.955E+02 0.182E+03 0.734E+02 -.105E+03 -.214E+03 -.113E+02 0.112E+02 0.380E+02 -.664E-03 -.218E-02 -.249E-02
0.479E+02 -.289E+02 -.176E+03 -.583E+02 0.296E+02 0.204E+03 0.129E+02 -.389E+00 -.348E+02 -.711E-03 -.353E-02 -.236E-02
-.480E+02 0.582E+02 -.298E+02 0.575E+02 -.737E+02 0.346E+02 -.156E+02 0.266E+02 -.797E+01 -.258E-02 0.120E-02 -.819E-03
0.145E+02 -.498E+01 -.252E+02 -.243E+02 0.201E+02 0.298E+02 0.860E+01 -.136E+02 -.424E+01 -.126E-03 -.277E-02 -.193E-02
0.252E+02 0.104E+03 0.368E+01 -.211E+02 -.936E+02 -.410E+01 0.224E+01 0.636E+01 0.192E+00 -.457E-03 0.763E-03 0.402E-03
0.121E+02 0.849E+01 -.947E+01 -.121E+02 -.846E+01 0.974E+01 -.581E-01 0.183E-01 -.346E+00 -.646E-04 -.181E-02 0.135E-02
-.482E+02 0.149E+03 -.405E+02 0.474E+02 -.158E+03 0.407E+02 0.166E+01 0.106E+02 0.575E+00 0.113E-02 -.210E-02 -.211E-02
-.254E+02 0.156E+02 0.115E+02 0.431E+02 -.216E+02 -.650E+01 -.148E+02 0.501E+01 -.413E+01 -.198E-02 -.107E-02 0.620E-03
-.289E+03 0.211E+02 0.208E+03 0.883E+03 -.530E+02 -.615E+03 -.302E+01 -.282E+01 0.319E+01 0.266E-02 0.449E-06 -.256E-02
0.383E+01 -.856E+01 0.809E+01 -.734E+01 0.158E+02 -.111E+02 0.377E+01 -.897E+01 0.373E+01 -.450E-03 -.326E-02 0.164E-02
0.403E+02 -.112E+03 0.234E+02 -.364E+02 0.108E+03 -.216E+02 -.101E+01 -.476E+01 0.218E+00 -.125E-02 0.436E-03 -.620E-03
-----------------------------------------------------------------------------------------------
-.521E+02 -.122E+01 0.466E+02 -.121E-12 0.128E-12 0.636E-12 0.521E+02 0.126E+01 -.465E+02 0.808E-02 -.320E-01 -.746E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.73600 7.41664 7.85737 -0.705241 0.517703 -0.628550
13.16255 1.35401 7.89038 -590.425436 33.304569 404.165224
3.35093 4.86107 3.57502 1.111245 2.186993 -1.053113
2.40423 13.35037 3.67525 0.118778 -0.153463 -0.250878
2.20763 6.35206 10.20205 -0.002634 -0.030827 -0.005647
2.47700 0.70694 10.02975 1.166194 -1.623480 -0.434413
7.22098 4.89006 12.43769 -0.489066 -1.782727 0.045290
2.31745 14.08211 1.98076 0.109022 -0.099321 -0.300879
11.26039 3.69353 3.66230 -2.816038 0.978739 -0.828470
5.44144 15.37773 0.64626 -1.532127 -3.966831 0.204504
5.59307 14.43296 4.76329 2.613200 -1.307603 2.224251
-0.36137 15.35902 7.31158 -0.309483 1.623069 -0.219011
6.22217 1.52594 3.98381 3.877983 1.604404 1.326350
2.49540 13.52450 2.60400 -0.230661 0.268745 0.562982
6.41558 5.02652 1.51821 0.899618 2.241860 -0.713721
12.37540 5.81820 1.79208 0.935233 1.632157 -0.797461
7.08667 9.25239 14.65492 0.005312 -0.011434 -0.004080
1.08611 4.69101 6.19953 0.125392 -0.140033 0.011353
6.72021 5.78381 1.27772 -0.891500 -2.147911 0.733381
7.35736 1.93136 4.32257 -3.967512 -1.378730 -1.193767
9.03731 6.91913 9.09939 -0.292268 -1.716726 -0.094442
5.11093 14.66011 4.35775 -2.692568 1.177274 -2.205669
12.74960 6.48258 1.46757 -0.925166 -1.648105 0.798914
14.19793 2.65424 0.44717 1.236820 2.315850 -1.115100
2.29064 4.89534 14.19630 -1.524163 -0.597812 0.378395
3.70947 5.56542 3.22791 -1.100451 -2.196533 1.057291
5.60871 11.99617 7.82570 0.032599 -0.049115 -0.008095
13.86273 9.38689 6.35359 3.294519 -2.287920 1.180588
6.31514 2.71512 0.58159 -4.793361 -13.224821 -0.003868
7.24490 3.03988 11.10584 -1.979347 1.532060 6.385233
6.90963 3.36710 12.23161 2.480804 0.314010 -6.482795
0.59915 7.37276 7.09626 -6.181836 11.119596 -3.166385
1.93242 1.59359 10.29349 -1.222875 1.544227 0.307375
5.79931 1.30503 0.58629 6.319855 17.096044 -0.227902
4.43256 2.61162 5.40440 -0.057652 0.041626 -0.078121
8.23705 5.56349 8.51046 0.942195 1.198765 0.774052
12.22145 3.38189 3.93381 2.854565 -1.041677 0.901695
13.62293 1.33002 7.57449 590.840411 -34.670306 -403.963131
14.84303 4.36501 14.63524 0.262266 -1.720205 0.747101
-0.12054 8.63612 6.73453 2.913373 -8.902111 1.971518
-----------------------------------------------------------------------------------
total drift: 0.009717 0.007640 0.001816
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -22.1075674884 eV
energy without entropy= -21.6004892764 energy(sigma->0) = -21.93854142
d Force =-0.2445843E+03[-0.514E+03, 0.250E+02] d Energy =-0.9926547E+02-0.145E+03
d Force =-0.5044632E+03[-0.882E+03,-0.127E+03] d Ewald =-0.3835132E+03-0.121E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.496E+05 g(Stress)= 0.000E+00
retain information from N= 2 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 0.0137
eigenvalue spectrum of G is 0.0167 0.0106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 1) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1108572E+03 (-0.1477702E+03)
number of electron 98.0000008 magnetization
augmentation part 8.8459621 magnetization
free energy = -0.132964740521E+03 energy without entropy= -0.132460877871E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 2) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.4749259E+01 (-0.9503656E+01)
number of electron 98.0000025 magnetization
augmentation part 9.4148793 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3428
2.3428
free energy = -0.137713999959E+03 energy without entropy= -0.137664264322E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 3) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.1610467E+03 (-0.1163259E+03)
number of electron 97.9999992 magnetization
augmentation part 8.5951148 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6030
2.7578 0.4482
free energy = -0.298760690320E+03 energy without entropy= -0.298739093762E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 4) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.9382191E+02 (-0.7722998E+01)
number of electron 98.0000019 magnetization
augmentation part 9.1465189 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1732
2.6927 0.4135 0.4135
free energy = -0.204938775495E+03 energy without entropy= -0.205003642221E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 5) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2521469E+02 (-0.6490183E+01)
number of electron 98.0000019 magnetization
augmentation part 9.0290432 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9445
2.6801 0.3683 0.3648 0.3648
free energy = -0.179724086725E+03 energy without entropy= -0.179739764995E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 6) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.8671728E+01 (-0.1235635E+02)
number of electron 98.0000013 magnetization
augmentation part 8.9909664 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9870
2.6960 0.8096 0.8096 0.4411 0.1787
free energy = -0.171052358402E+03 energy without entropy= -0.170949105175E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 7) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2670103E+02 (-0.1827253E+01)
number of electron 98.0000008 magnetization
augmentation part 8.9081835 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8763
2.6762 0.8480 0.8480 0.4298 0.2280 0.2280
free energy = -0.144351325558E+03 energy without entropy= -0.144414255419E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 8) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.6055221E+01 (-0.4874111E+01)
number of electron 98.0000007 magnetization
augmentation part 8.8777338 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7845
2.6726 0.8574 0.8574 0.4072 0.2575 0.2575 0.1816
free energy = -0.138296105049E+03 energy without entropy= -0.138260109906E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 9) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2577870E+01 (-0.2307836E+01)
number of electron 98.0000005 magnetization
augmentation part 8.7416805 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7189
2.6794 0.8782 0.8782 0.4147 0.2697 0.2697 0.1808 0.1808
free energy = -0.135718235091E+03 energy without entropy= -0.135710658884E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 10) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1019414E+01 (-0.1927775E+01)
number of electron 98.0000007 magnetization
augmentation part 8.9623727 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6480
2.6784 0.8795 0.8795 0.4133 0.2842 0.2842 0.1839 0.1839 0.0455
free energy = -0.134698820639E+03 energy without entropy= -0.134586487132E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 11) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.5773147E+00 (-0.1300647E+00)
number of electron 98.0000007 magnetization
augmentation part 8.8976594 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6276
2.6781 0.9033 0.9033 0.4184 0.3943 0.3943 0.1671 0.1671 0.1249 0.1249
free energy = -0.134121505926E+03 energy without entropy= -0.133843686902E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 12) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.8024152E+00 (-0.1503195E+00)
number of electron 98.0000008 magnetization
augmentation part 8.8589193 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6173
2.6853 0.9467 0.9467 0.4933 0.4933 0.4235 0.1895 0.1895 0.1999 0.1466
0.0762
free energy = -0.133319090731E+03 energy without entropy= -0.133042446660E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 13) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2217828E+00 (-0.3820498E+00)
number of electron 98.0000007 magnetization
augmentation part 9.0045474 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6103
2.6863 0.9787 0.9787 0.6184 0.6184 0.4232 0.2335 0.2335 0.2299 0.1746
0.0744 0.0744
free energy = -0.133097307949E+03 energy without entropy= -0.132925038660E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 14) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.3675911E+00 (-0.3299255E+00)
number of electron 98.0000007 magnetization
augmentation part 8.9505365 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6346
2.6861 1.2556 1.2556 0.7017 0.7017 0.4191 0.2860 0.2860 0.1880 0.1880
0.1259 0.0850 0.0705
free energy = -0.132729716824E+03 energy without entropy= -0.132715084490E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 15) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1875970E+01 (-0.3710601E+00)
number of electron 98.0000006 magnetization
augmentation part 9.0334144 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6142
2.6702 1.3147 1.3147 0.7517 0.7517 0.4339 0.2951 0.2951 0.1810 0.1810
0.1734 0.0953 0.0773 0.0642
free energy = -0.130853746714E+03 energy without entropy= -0.130550042200E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 16) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.2870682E+00 (-0.8554260E+00)
number of electron 98.0000016 magnetization
augmentation part 9.2743840 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5600
2.6059 1.1996 1.1996 0.6981 0.6981 0.5138 0.2731 0.2731 0.1668 0.1668
0.1807 0.1807 0.0953 0.0807 0.0680
free energy = -0.131140814949E+03 energy without entropy= -0.130889822232E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 17) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.3041761E+00 (-0.7453912E+00)
number of electron 98.0000006 magnetization
augmentation part 8.9032429 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5415
2.5982 1.2307 1.2307 0.6764 0.6764 0.4716 0.3494 0.3494 0.2001 0.1827
0.1827 0.1346 0.1178 0.1178 0.0756 0.0693
free energy = -0.130836638843E+03 energy without entropy= -0.130554304806E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 18) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.9926123E-01 (-0.8587503E-01)
number of electron 98.0000006 magnetization
augmentation part 8.8530240 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5702
2.6116 1.4116 1.4116 0.7932 0.7932 0.5241 0.5241 0.3751 0.2034 0.2034
0.1832 0.1567 0.1567 0.1014 0.1014 0.0751 0.0682
free energy = -0.130935900078E+03 energy without entropy= -0.130676974974E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 19) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.7633849E+00 (-0.2614504E+00)
number of electron 98.0000017 magnetization
augmentation part 8.9818861 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5389
2.5993 1.4025 1.4025 0.7703 0.7703 0.5186 0.5186 0.3960 0.1995 0.1995
0.1829 0.1540 0.1540 0.1200 0.0846 0.0846 0.0707 0.0725
free energy = -0.131699284948E+03 energy without entropy= -0.131458297917E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 20) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1240254E+00 (-0.1331334E-01)
number of electron 98.0000013 magnetization
augmentation part 8.9275654 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5849
2.5959 1.5573 1.5573 1.0138 1.0138 0.5604 0.5604 0.4204 0.2786 0.2786
0.2475 0.1655 0.1655 0.1775 0.1775 0.0997 0.0997 0.0751 0.0684
free energy = -0.131575259529E+03 energy without entropy= -0.131297485086E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 21) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.4598293E-01 (-0.1655448E+00)
number of electron 98.0000017 magnetization
augmentation part 9.0304183 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5728
2.5964 1.5036 1.5036 1.1519 1.1519 0.5807 0.5807 0.3763 0.3041 0.3041
0.2505 0.1654 0.1654 0.1885 0.1885 0.1040 0.1040 0.0684 0.0749 0.0921
free energy = -0.131529276599E+03 energy without entropy= -0.131290571391E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 22) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.8065586E-01 (-0.6722916E-01)
number of electron 98.0000019 magnetization
augmentation part 9.0452518 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5706
2.5837 1.3234 1.3234 1.3363 1.3363 0.6742 0.6742 0.4172 0.4172 0.3256
0.2559 0.2343 0.1646 0.1646 0.1639 0.1639 0.0990 0.0990 0.0684 0.0749
0.0818
free energy = -0.131448620740E+03 energy without entropy= -0.131054684174E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 23) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.6006131E+00 (-0.3484396E-01)
number of electron 98.0000019 magnetization
augmentation part 9.0403821 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5585
2.5892 1.3631 1.3631 1.3290 1.3290 0.6710 0.6710 0.4340 0.4340 0.3600
0.1993 0.2021 0.2021 0.1863 0.1863 0.1677 0.1677 0.1003 0.1003 0.0684
0.0750 0.0873
free energy = -0.130848007674E+03 energy without entropy= -0.130552957185E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 24) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1877301E+00 (-0.6050065E-02)
number of electron 98.0000018 magnetization
augmentation part 9.0226889 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6024
2.6274 1.5725 1.5725 1.3314 1.3314 0.7850 0.7850 0.5528 0.5528 0.3954
0.3954 0.3168 0.3168 0.2173 0.1650 0.1650 0.1726 0.1726 0.0997 0.0997
0.0684 0.0750 0.0858
free energy = -0.130660277563E+03 energy without entropy= -0.130346713327E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 25) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.7148883E+00 (-0.2102439E-01)
number of electron 98.0000016 magnetization
augmentation part 9.0053203 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6161
2.6529 1.8820 1.3663 1.3663 1.2757 0.9195 0.9195 0.6430 0.6430 0.4421
0.4421 0.3285 0.2920 0.2920 0.2156 0.1651 0.1651 0.1731 0.1731 0.0997
0.0997 0.0684 0.0750 0.0858
free energy = -0.129945389264E+03 energy without entropy= -0.129688217572E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 26) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.3457670E+00 (-0.3649013E-01)
number of electron 98.0000016 magnetization
augmentation part 9.0079913 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5915
2.6504 1.8733 1.3611 1.3611 1.2889 0.9104 0.9104 0.6429 0.6429 0.4431
0.4431 0.3304 0.2919 0.2919 0.2155 0.1651 0.1651 0.1731 0.1731 0.0250
0.0997 0.0997 0.0684 0.0750 0.0858
free energy = -0.129599622270E+03 energy without entropy= -0.129210661109E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 27) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1448507E-01 (-0.6417897E-03)
number of electron 98.0000016 magnetization
augmentation part 9.0092946 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5713
2.6629 1.8181 1.3581 1.3581 1.3306 0.8910 0.8910 0.6426 0.6426 0.4427
0.4427 0.3268 0.2912 0.2912 0.2155 0.1651 0.1651 0.1731 0.1731 0.0893
0.0997 0.0997 0.0684 0.0750 0.0858 0.0554
free energy = -0.129614107335E+03 energy without entropy= -0.129222665344E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 28) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.9454654E-02 (-0.8185617E-04)
number of electron 98.0000015 magnetization
augmentation part 9.0055030 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5648
2.6630 1.7888 1.3590 1.3590 1.3570 0.8985 0.8985 0.6449 0.6449 0.4480
0.4480 0.3269 0.2905 0.2905 0.1798 0.1798 0.2153 0.1651 0.1651 0.1733
0.1733 0.1520 0.0997 0.0997 0.0684 0.0750 0.0858
free energy = -0.129623561989E+03 energy without entropy= -0.129232297990E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 29) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1442188E-01 (-0.2334135E-03)
number of electron 98.0000015 magnetization
augmentation part 9.0004661 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5474
2.6635 1.7867 1.3595 1.3595 1.3585 0.8991 0.8991 0.6457 0.6457 0.4479
0.4479 0.3261 0.2905 0.2905 0.1997 0.1997 0.2154 0.1651 0.1651 0.1732
0.1732 0.1437 0.0997 0.0997 0.0684 0.0750 0.0858 0.0432
free energy = -0.129609140111E+03 energy without entropy= -0.129218719728E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 30) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2203729E-01 (-0.2555955E-03)
number of electron 98.0000016 magnetization
augmentation part 9.0012928 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5615
2.6623 1.8151 1.3417 1.3417 1.3391 0.8648 0.8648 0.6576 0.6576 0.4568
0.4568 0.4488 0.4488 0.3357 0.2919 0.2919 0.2559 0.2559 0.1651 0.1651
0.2139 0.1732 0.1732 0.1775 0.0997 0.0997 0.0684 0.0750 0.0858
free energy = -0.129631177402E+03 energy without entropy= -0.129245277443E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 31) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.8667822E-02 (-0.7192665E-02)
number of electron 98.0000017 magnetization
augmentation part 9.0130979 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5683
2.6543 1.7511 1.3295 1.3295 1.4282 0.7611 0.8445 0.8445 0.6542 0.6542
0.4128 0.4128 0.4530 0.4530 0.3622 0.3065 0.3065 0.2917 0.2917 0.1651
0.1651 0.2109 0.1731 0.1731 0.1922 0.0997 0.0997 0.0684 0.0750 0.0858
free energy = -0.129639845224E+03 energy without entropy= -0.129308457456E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 32) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1598890E+00 (-0.6432253E-02)
number of electron 98.0000018 magnetization
augmentation part 9.0043877 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5660
2.6538 1.7635 1.3304 1.3304 1.4261 0.9939 0.8275 0.8275 0.6636 0.6636
0.4568 0.4568 0.4562 0.4562 0.3224 0.3224 0.3599 0.2919 0.2919 0.1651
0.1651 0.2113 0.1953 0.1731 0.1731 0.0997 0.0997 0.0684 0.0750 0.0858
0.1399
free energy = -0.129799734175E+03 energy without entropy= -0.129489854826E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 33) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.7058696E-01 (-0.5272188E-03)
number of electron 98.0000018 magnetization
augmentation part 9.0112072 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5543
2.6532 1.7781 1.3253 1.3253 1.4105 0.8247 0.8247 0.5755 0.5755 0.6613
0.6613 0.4331 0.4331 0.4572 0.4572 0.3378 0.3378 0.3584 0.2923 0.2923
0.1651 0.1651 0.2239 0.2107 0.1731 0.1731 0.1835 0.0997 0.0997 0.0684
0.0750 0.0858
free energy = -0.129870321133E+03 energy without entropy= -0.129553165816E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 34) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.6909127E-01 (-0.3130420E-03)
number of electron 98.0000018 magnetization
augmentation part 9.0068339 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6334
2.6452 1.7397 1.7397 1.7263 1.4976 1.3224 1.3224 0.7515 0.7515 0.7408
0.7408 0.5050 0.5050 0.4735 0.4735 0.4163 0.4163 0.3762 0.3301 0.3301
0.2966 0.2966 0.1651 0.1651 0.2110 0.1731 0.1731 0.1880 0.0997 0.0997
0.0684 0.0750 0.0858
free energy = -0.129801229860E+03 energy without entropy= -0.129501473670E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 35) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.2725696E+00 (-0.8830780E-03)
number of electron 98.0000018 magnetization
augmentation part 8.9937513 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6248
2.6446 1.8434 1.8434 1.7501 1.4744 1.3241 1.3241 0.7455 0.7455 0.7536
0.7536 0.5097 0.5097 0.4683 0.4683 0.4180 0.4180 0.3736 0.3238 0.3238
0.2974 0.2974 0.1651 0.1651 0.2110 0.1731 0.1731 0.1881 0.0997 0.0997
0.0684 0.0750 0.0858 0.1279
free energy = -0.129528660299E+03 energy without entropy= -0.129283711765E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 36) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2063745E-01 (-0.1788065E-03)
number of electron 98.0000018 magnetization
augmentation part 8.9936232 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6332
2.6463 1.9610 1.9610 1.7923 1.3207 1.3207 1.4434 0.7731 0.7731 0.7409
0.7409 0.5109 0.5109 0.3718 0.4376 0.4376 0.4563 0.4563 0.3663 0.3663
0.3700 0.2952 0.2952 0.3094 0.1651 0.1651 0.2110 0.1731 0.1731 0.1879
0.0997 0.0997 0.0684 0.0750 0.0858
free energy = -0.129549297749E+03 energy without entropy= -0.129297594081E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 37) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1506864E-01 (-0.1381860E-03)
number of electron 98.0000018 magnetization
augmentation part 8.9897562 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6837
2.6304 2.1046 2.1046 1.6734 1.7801 1.3307 1.3307 1.4531 0.8004 0.8004
0.7846 0.7846 0.5136 0.5136 0.4766 0.4766 0.4621 0.4621 0.4823 0.4823
0.3789 0.3469 0.3469 0.2955 0.2955 0.1651 0.1651 0.2110 0.1731 0.1731
0.1880 0.0997 0.0997 0.0684 0.0750 0.0858
free energy = -0.129564366386E+03 energy without entropy= -0.129317572232E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 38) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.5631610E-01 (-0.2869031E-02)
number of electron 98.0000016 magnetization
augmentation part 8.9652224 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7228
2.8283 2.6316 2.1810 2.1810 1.6754 1.6754 1.3543 1.3543 0.8550 0.8550
0.7209 0.7209 0.5120 0.5120 0.5668 0.5668 0.5580 0.4449 0.4449 0.4674
0.4674 0.3619 0.3563 0.3563 0.2955 0.2955 0.1651 0.1651 0.2110 0.1731
0.1731 0.1880 0.0997 0.0997 0.0684 0.0750 0.0858
free energy = -0.129508050288E+03 energy without entropy= -0.129252692796E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 39) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.6501013E-01 (-0.2130804E-01)
number of electron 98.0000012 magnetization
augmentation part 8.9272066 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7054
2.8786 2.6325 2.1762 2.1762 1.6769 1.6769 1.3540 1.3540 0.8557 0.8557
0.7183 0.7183 0.5120 0.5120 0.5699 0.5699 0.5582 0.4445 0.4445 0.4669
0.4669 0.3564 0.3564 0.3615 0.2955 0.2955 0.1651 0.1651 0.2110 0.1731
0.1731 0.1880 0.0188 0.0997 0.0997 0.0684 0.0750 0.0858
free energy = -0.129573060415E+03 energy without entropy= -0.129171071857E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 40) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.6525038E+00 (-0.1046763E-01)
number of electron 98.0000011 magnetization
augmentation part 8.9075999 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7129
3.2730 2.6342 2.1758 2.1758 1.6971 1.6971 1.3589 1.3589 0.8279 0.8279
0.7091 0.7091 0.5125 0.5125 0.5679 0.5679 0.5616 0.4413 0.4413 0.4692
0.4692 0.3190 0.3190 0.3705 0.3554 0.3554 0.2955 0.2955 0.1651 0.1651
0.2110 0.1731 0.1731 0.1880 0.0997 0.0997 0.0684 0.0750 0.0858
free energy = -0.130225564261E+03 energy without entropy= -0.129875060230E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 41) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.3250922E+00 (-0.3132274E-02)
number of electron 98.0000010 magnetization
augmentation part 8.9059706 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7166
2.5877 2.6451 2.1155 2.1155 1.7126 1.7126 1.3535 1.3535 1.1057 0.9059
0.9059 0.6966 0.6966 0.5104 0.5104 0.6647 0.6647 0.5255 0.5255 0.4484
0.4484 0.4866 0.3920 0.3920 0.3873 0.3536 0.3536 0.2955 0.2955 0.1651
0.1651 0.2110 0.1731 0.1731 0.1880 0.0997 0.0997 0.0684 0.0750 0.0858
free energy = -0.130550656419E+03 energy without entropy= -0.130176028231E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 42) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.3396637E+00 (-0.3868484E-02)
number of electron 98.0000011 magnetization
augmentation part 8.9102811 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7422
2.5800 2.5800 2.6527 1.9658 1.9658 1.7021 1.7021 1.3421 1.3421 0.9784
0.9784 0.7258 0.7258 0.7047 0.7047 0.5102 0.5102 0.5133 0.5133 0.4531
0.4531 0.4855 0.4339 0.4339 0.3727 0.3557 0.3557 0.2955 0.2955 0.2929
0.1651 0.1651 0.2110 0.1731 0.1731 0.1880 0.0997 0.0997 0.0684 0.0750
0.0858
free energy = -0.130210992702E+03 energy without entropy= -0.129824695838E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 43) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2411015E+00 (-0.1343978E-02)
number of electron 98.0000011 magnetization
augmentation part 8.9042104 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7813
3.4672 3.4672 2.6670 1.8326 1.8326 1.7007 1.7007 1.3669 1.3669 1.0185
1.0185 0.7448 0.7448 0.7045 0.7045 0.5103 0.5103 0.5577 0.5577 0.5690
0.4514 0.4514 0.4734 0.4734 0.3964 0.3663 0.3663 0.3502 0.3502 0.2955
0.2955 0.1651 0.1651 0.2110 0.1731 0.1731 0.1880 0.0997 0.0997 0.0684
0.0750 0.0858
free energy = -0.129969891194E+03 energy without entropy= -0.129611182023E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 44) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.3958454E+00 (-0.2675305E-02)
number of electron 98.0000011 magnetization
augmentation part 8.9031316 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7741
3.6564 3.6564 2.6656 1.8047 1.8047 1.6952 1.6952 1.3693 1.3693 1.0237
1.0237 0.7450 0.7450 0.6920 0.6920 0.5103 0.5103 0.5660 0.5660 0.5751
0.4508 0.4508 0.4860 0.4860 0.3885 0.3640 0.3640 0.3518 0.3518 0.2955
0.2955 0.1651 0.1651 0.2110 0.1731 0.1731 0.1880 0.0997 0.0997 0.0684
0.0750 0.0858 0.1327
free energy = -0.129574045809E+03 energy without entropy= -0.129187749872E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 45) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.7632032E-01 (-0.2566891E-03)
number of electron 98.0000011 magnetization
augmentation part 8.9040491 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7524
2.7934 2.6796 2.0521 2.0521 1.7463 1.7463 1.7686 1.5872 1.3710 1.3710
1.0249 1.0249 0.7526 0.7526 0.7459 0.7459 0.5103 0.5103 0.6245 0.5597
0.5597 0.4507 0.4507 0.4819 0.4819 0.3934 0.3934 0.3792 0.3531 0.3531
0.2955 0.2955 0.2938 0.1651 0.1651 0.2110 0.1731 0.1731 0.1880 0.0997
0.0997 0.0684 0.0750 0.0858
free energy = -0.129650366128E+03 energy without entropy= -0.129259927709E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 46) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.5305721E+00 (-0.4172500E-02)
number of electron 98.0000011 magnetization
augmentation part 8.9036200 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9036
5.7892 5.7892 1.9005 1.9005 2.2936 2.1430 1.0855 1.0855 1.2503 1.2503
0.9895 0.7598 0.7598 0.4601 0.4601 0.7490 0.7490 0.6399 0.6399 0.5694
0.4611 0.4611 0.4754 0.4754 0.4585 0.3976 0.3819 0.2773 0.2773 0.2025
0.2025 0.0279 0.1458 0.1458 0.0569 0.0667 0.1058 0.0967 0.0782 0.0863
free energy = -0.130180938269E+03 energy without entropy= -0.129791305285E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 47) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1031423E+01 (-0.4163276E-01)
number of electron 98.0000011 magnetization
augmentation part 8.9707249 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8860
5.7150 5.7150 2.2789 2.2789 1.9576 1.9576 1.1390 1.1390 1.2475 1.2475
0.7494 0.7494 0.8632 0.7911 0.7911 0.4646 0.4646 0.5994 0.5994 0.5769
0.4611 0.4611 0.4675 0.4675 0.4298 0.4298 0.3795 0.2387 0.2387 0.2071
0.2071 0.1689 0.1689 0.1629 0.0284 0.0586 0.0586 0.0711 0.1091 0.0981
0.0872
free energy = -0.129149515542E+03 energy without entropy= -0.128592027365E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 48) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.4239782E-01 (-0.6902088E-02)
number of electron 98.0000009 magnetization
augmentation part 8.9400418 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8849
5.6342 5.6342 2.2479 2.2479 2.0698 2.0698 1.3546 1.3546 1.1983 1.1983
0.9312 0.9312 0.7837 0.7837 0.4330 0.4330 0.6741 0.6741 0.2305 0.2305
0.4187 0.4187 0.5041 0.5041 0.4705 0.4705 0.4292 0.4278 0.4278 0.3814
0.2597 0.2597 0.1924 0.1924 0.1609 0.0274 0.0703 0.0703 0.0710 0.1060
0.0985 0.0876
free energy = -0.129191913365E+03 energy without entropy= -0.128672738080E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 49) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.1741277E+01 (-0.2796979E+00)
number of electron 98.0000008 magnetization
augmentation part 8.9906109 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8766
5.5870 5.5870 2.1170 2.1170 2.2595 2.2595 1.3396 1.3396 1.2297 1.2297
0.9583 0.9583 0.7986 0.7986 0.4523 0.4523 0.4692 0.4692 0.6274 0.6274
0.1741 0.1741 0.5102 0.5102 0.4871 0.4871 0.4104 0.4104 0.4330 0.4330
0.4192 0.3762 0.2194 0.2194 0.1602 0.0369 0.0268 0.0823 0.0823 0.0733
0.0857 0.0985 0.1073
free energy = -0.130933190564E+03 energy without entropy= -0.130563272094E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 50) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1515582E+01 (-0.1245094E+00)
number of electron 98.0000010 magnetization
augmentation part 8.9115083 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8904
5.5211 5.5211 2.1695 2.1695 2.3254 2.3254 1.3489 1.3489 1.2214 1.2214
1.1191 1.1191 0.8248 0.8248 0.4966 0.4966 0.7606 0.7606 0.5072 0.5072
0.5805 0.5805 0.5715 0.4341 0.4341 0.4607 0.4607 0.4646 0.1426 0.1426
0.4141 0.3744 0.3278 0.1920 0.1920 0.1852 0.0272 0.0481 0.1181 0.0773
0.0773 0.0973 0.0973 0.0869
free energy = -0.129417608755E+03 energy without entropy= -0.129020077825E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 51) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2208238E+00 (-0.2448104E-02)
number of electron 98.0000011 magnetization
augmentation part 8.9328407 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9042
5.1321 5.1321 2.5689 2.3315 1.8001 1.8001 1.6405 1.2104 1.2104 0.6090
0.6090 1.0671 1.0671 0.9007 0.9007 1.0789 0.9438 0.5168 0.5168 0.5938
0.5938 0.4790 0.4790 0.4894 0.4894 0.4187 0.3375 0.3375 0.1227 0.1227
0.0253 0.0420 0.0515 0.0515 0.1010 0.1010 0.0872 0.0765 0.0765 0.0558
free energy = -0.129196784925E+03 energy without entropy= -0.128759941609E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 52) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.4621325E-01 (-0.4051895E-01)
number of electron 98.0000012 magnetization
augmentation part 8.9777556 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8969
5.2872 5.2872 2.5438 2.3302 1.8174 1.8174 1.6324 1.2061 1.2061 0.6736
0.6736 1.0572 1.0572 1.1320 0.8800 0.8800 0.9266 0.5273 0.5273 0.5851
0.5851 0.4938 0.4938 0.5117 0.4899 0.4187 0.3563 0.3563 0.1221 0.1221
0.1196 0.1044 0.1044 0.0634 0.0634 0.0253 0.0307 0.0747 0.0706 0.0589
0.0589
free energy = -0.129150571676E+03 energy without entropy= -0.128612193566E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 53) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1186174E-01 (-0.2362743E-01)
number of electron 98.0000013 magnetization
augmentation part 8.9700049 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9184
5.2512 5.2512 2.6543 2.3493 1.8289 1.8289 1.2566 1.2566 1.3738 1.3738
1.3785 1.2803 0.5900 0.5900 0.8610 0.8610 0.8492 0.8492 0.8399 0.5412
0.5412 0.5513 0.5513 0.4853 0.4853 0.3631 0.3631 0.4402 0.4085 0.4085
0.1201 0.1201 0.0254 0.0991 0.0991 0.0924 0.0781 0.0781 0.0491 0.0491
0.0445 0.0559
free energy = -0.129138709934E+03 energy without entropy= -0.128615342256E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 54) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.8668884E-02 (-0.2506818E-02)
number of electron 98.0000012 magnetization
augmentation part 8.9742466 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9315
5.2480 5.2480 2.5509 2.3499 1.8343 1.8343 1.9381 1.5834 1.5834 1.0855
1.0855 0.8094 0.8094 1.1361 0.8812 0.8812 0.9428 0.9428 0.5153 0.5153
0.7445 0.1253 0.1253 0.5660 0.5660 0.4599 0.4599 0.5094 0.5094 0.4509
0.4311 0.3868 0.2799 0.0254 0.0483 0.0483 0.0428 0.0588 0.0752 0.0752
0.0991 0.0991 0.0934
free energy = -0.129147378817E+03 energy without entropy= -0.128596762381E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 55) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.1090427E+00 (-0.4849850E-01)
number of electron 98.0000013 magnetization
augmentation part 9.0144208 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8925
4.5845 4.5845 2.4908 2.3420 1.8041 1.7523 1.7523 1.6407 1.6407 1.2237
1.2237 1.2139 0.8361 0.8361 0.9925 0.9925 0.8245 0.8245 0.8039 0.4424
0.4424 0.5986 0.5986 0.5483 0.5483 0.5171 0.5171 0.2710 0.2710 0.4269
0.3794 0.1030 0.1030 0.2784 0.2663 0.0253 0.0950 0.0950 0.0996 0.0756
0.0415 0.0523 0.0523 0.0595
free energy = -0.129256421500E+03 energy without entropy= -0.128740070652E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 56) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.3993650E-01 (-0.2840505E+00)
number of electron 98.0000014 magnetization
augmentation part 8.9754443 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8869
4.3096 4.3096 2.4623 1.4044 1.8551 1.8551 1.8126 1.6065 1.6065 1.2875
1.2875 0.8635 0.8635 0.9864 0.9014 0.9014 0.7209 0.7209 0.6512 0.6512
0.6057 0.4670 0.4670 0.5112 0.4304 0.4128 0.3498 0.3498 0.0574 0.1283
0.0939 0.0939 0.0934 0.0934 0.0238 0.0350 0.0350 0.0588 0.0588 0.0544
free energy = -0.129216485004E+03 energy without entropy= -0.128774906715E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 57) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.3119793E+00 (-0.7440469E-02)
number of electron 98.0000013 magnetization
augmentation part 8.9622220 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9021
4.8710 4.8710 2.5526 1.6812 1.6812 1.9588 1.7420 1.7420 1.7749 0.9895
0.9895 1.2448 0.5641 1.0121 0.7739 0.7739 0.7957 0.7957 0.5956 0.5956
0.6841 0.4166 0.4166 0.1241 0.5077 0.5077 0.3889 0.3889 0.4219 0.3576
0.1383 0.0678 0.0678 0.1058 0.0847 0.0847 0.0234 0.0251 0.0526 0.0526
0.0652
free energy = -0.129528464315E+03 energy without entropy= -0.129045885364E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 58) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1625343E+00 (-0.1662720E-02)
number of electron 98.0000013 magnetization
augmentation part 8.9618870 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9349
4.7439 4.7439 2.0065 2.5489 1.8062 1.8062 1.7091 1.7091 1.8765 1.7913
1.5573 1.1861 1.1861 1.1186 0.7320 0.7320 0.4827 0.4827 0.7611 0.7611
0.6205 0.6205 0.6698 0.5687 0.4233 0.4233 0.4667 0.4227 0.3957 0.1094
0.1094 0.0188 0.1324 0.1292 0.0857 0.0857 0.0126 0.0235 0.0345 0.0560
0.0560 0.0608
free energy = -0.129365930021E+03 energy without entropy= -0.128927728590E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 59) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.9767847E-02 (-0.4654872E-04)
number of electron 98.0000013 magnetization
augmentation part 8.9635952 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9783
4.6939 4.6939 2.9703 2.7796 2.0503 2.0503 2.2335 1.6356 1.6356 1.7332
1.3937 1.3937 1.5210 1.1771 0.7204 0.7204 0.5149 0.5149 0.7549 0.7079
0.6301 0.6301 0.6158 0.6158 0.4573 0.4573 0.4982 0.4189 0.4312 0.3462
0.2813 0.0358 0.1445 0.0880 0.0880 0.0799 0.0799 0.0597 0.0597 0.0231
0.0586 0.0331 0.0409
free energy = -0.129375697868E+03 energy without entropy= -0.128929978924E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 60) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1888420E+00 (-0.7826279E-03)
number of electron 98.0000013 magnetization
augmentation part 8.9643479 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9462
5.1995 5.1995 2.6921 2.2412 2.0756 2.0756 0.9573 1.6777 1.6777 1.7118
1.4007 1.4007 1.2988 1.2988 0.4016 0.4016 0.7145 0.7145 0.4775 0.4775
0.7116 0.7116 0.7548 0.2168 0.6964 0.5831 0.5831 0.5429 0.4429 0.4429
0.4243 0.4013 0.3131 0.1474 0.1060 0.0687 0.0687 0.0787 0.0787 0.0620
0.0145 0.0206 0.0340 0.0340
free energy = -0.129186855848E+03 energy without entropy= -0.128728673100E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 61) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.5038572E-01 (-0.1563587E-01)
number of electron 98.0000013 magnetization
augmentation part 8.9759653 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9450
5.7194 5.7194 2.3001 2.3001 1.8730 1.6781 1.6781 1.1821 1.1821 1.2651
1.2651 1.3437 1.2156 0.8293 0.8293 0.8296 0.6158 0.6158 0.6132 0.6132
0.2790 0.2790 0.3984 0.3984 0.3366 0.3366 0.4344 0.3927 0.3782 0.1958
0.1958 0.0700 0.0700 0.0142 0.0142 0.0946 0.0946 0.0710 0.0359 0.0439
free energy = -0.129136470123E+03 energy without entropy= -0.128601438465E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 62) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1369624E-01 (-0.5457839E-03)
number of electron 98.0000012 magnetization
augmentation part 8.9761566 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9352
4.9807 4.9807 2.3562 2.3562 1.7876 1.7876 1.9589 1.7126 1.7126 1.3835
1.1335 1.1335 0.9173 0.9173 0.6662 0.6662 0.8779 0.7481 0.7481 0.7782
0.5872 0.5872 0.2945 0.2945 0.3995 0.3995 0.4328 0.4328 0.2844 0.2844
0.0673 0.0673 0.1354 0.1074 0.1074 0.0135 0.0259 0.0259 0.0463 0.0714
0.0773
free energy = -0.129150166362E+03 energy without entropy= -0.128612373137E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 63) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1324954E-02 (-0.1405243E-02)
number of electron 98.0000013 magnetization
augmentation part 8.9774088 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9866
5.9104 5.9104 2.5680 2.5680 1.6869 1.6869 1.9778 1.6997 1.6997 0.9779
0.9779 1.2394 1.1227 1.1227 1.0446 1.0446 0.8673 0.8673 0.7188 0.7188
0.5578 0.5578 0.2839 0.2839 0.4052 0.4052 0.4294 0.4294 0.3157 0.3157
0.2769 0.0689 0.0689 0.1335 0.1096 0.1096 0.0860 0.0664 0.0204 0.0204
0.0410 0.0410
free energy = -0.129148841408E+03 energy without entropy= -0.128616508704E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 64) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.4879015E-01 (-0.1168973E-01)
number of electron 98.0000013 magnetization
augmentation part 8.9654324 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0549
6.4643 6.4643 3.7838 2.1378 2.1378 2.0396 1.6255 1.6255 1.6780 1.6780
1.1684 1.1684 1.1846 1.1846 1.0269 1.0269 0.8996 0.8996 0.7436 0.7436
0.3970 0.3970 0.5374 0.5374 0.4837 0.4837 0.3877 0.3877 0.4310 0.4310
0.2600 0.2600 0.1249 0.0399 0.0399 0.0900 0.0900 0.0133 0.0209 0.0842
0.0729 0.0562 0.0562
free energy = -0.129197631557E+03 energy without entropy= -0.128734551758E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 65) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.5684382E-01 (-0.1173012E-01)
number of electron 98.0000013 magnetization
augmentation part 8.9785014 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0470
6.2328 6.2328 4.2512 2.0836 2.0836 2.0535 1.5842 1.5842 1.6784 1.6784
1.2736 1.2736 1.3214 1.3214 0.9354 0.9354 0.9614 0.9614 0.7738 0.7738
0.4093 0.4093 0.5464 0.5464 0.3584 0.3584 0.4954 0.4954 0.4868 0.4040
0.4040 0.2296 0.2296 0.1246 0.1246 0.0237 0.0237 0.0160 0.0543 0.0543
0.0936 0.0766 0.0710 0.0369
free energy = -0.129140787737E+03 energy without entropy= -0.128601581732E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 66) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2486286E-01 (-0.3859306E-02)
number of electron 98.0000013 magnetization
augmentation part 8.9711301 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9401
5.3064 5.3064 3.4749 2.1594 1.6114 1.6114 1.4106 1.4106 1.4816 0.9397
0.9397 1.0451 1.0451 1.0642 0.9374 0.8221 0.8221 0.7943 0.4262 0.4262
0.5738 0.5738 0.4555 0.4555 0.4076 0.4076 0.3377 0.3377 0.1618 0.1618
0.1576 0.1086 0.1086 0.0080 0.0824 0.0211 0.0571 0.0571 0.0404 0.0562
free energy = -0.129165650592E+03 energy without entropy= -0.128665156609E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 67) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.2121994E-01 (-0.4277505E-02)
number of electron 98.0000013 magnetization
augmentation part 8.9800905 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9635
5.7263 5.7263 3.1363 2.2517 1.4571 1.4571 1.6099 1.6099 1.5043 1.5043
0.8955 0.8955 1.0904 1.0904 0.9761 0.9761 0.7212 0.7212 0.8245 0.6406
0.3315 0.3315 0.5191 0.4729 0.4729 0.3916 0.3916 0.4189 0.3061 0.1617
0.1617 0.1987 0.1078 0.1078 0.0128 0.0216 0.0737 0.0486 0.0486 0.0540
0.0540
free energy = -0.129144430653E+03 energy without entropy= -0.128603400661E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 68) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1004850E-01 (-0.1120679E-02)
number of electron 98.0000013 magnetization
augmentation part 8.9753246 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9678
5.7919 5.7919 3.6358 2.3689 1.5941 1.5941 1.2491 1.2491 1.5406 0.9171
0.9171 1.2909 1.0764 1.0764 1.1064 1.1064 0.9197 0.6183 0.6183 0.7546
0.3619 0.3619 0.5834 0.5834 0.5104 0.4234 0.4234 0.4729 0.4188 0.2980
0.2248 0.1073 0.1073 0.1044 0.1044 0.0978 0.0141 0.0252 0.0424 0.0424
0.0606 0.0606
free energy = -0.129154479149E+03 energy without entropy= -0.128632347570E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 69) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.5895577E-02 (-0.3564623E-03)
number of electron 98.0000013 magnetization
augmentation part 8.9775914 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9654
5.5148 5.5148 3.7824 2.3600 1.6946 1.6946 0.8707 0.8707 1.3427 1.3427
1.2652 1.2652 1.1281 1.1281 1.0925 1.0925 0.9643 0.9643 0.7676 0.7676
0.6945 0.6945 0.3407 0.3407 0.5429 0.4058 0.4058 0.4757 0.4422 0.3990
0.3191 0.2102 0.1178 0.1178 0.1398 0.0153 0.0426 0.0426 0.1034 0.0883
0.0365 0.0567 0.0567
free energy = -0.129148583571E+03 energy without entropy= -0.128614724610E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 70) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.3222466E-04 (-0.1937430E-03)
number of electron 98.0000013 magnetization
augmentation part 8.9797471 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9748
5.7981 5.7981 3.6031 2.3313 1.7232 1.7232 0.8350 0.8350 1.2712 1.2712
1.4974 1.2147 1.2147 1.1351 1.1351 1.1942 1.0165 1.0165 0.9712 0.7110
0.7110 0.6533 0.6533 0.3004 0.3004 0.4519 0.4519 0.4709 0.4709 0.4420
0.4040 0.2990 0.2441 0.0304 0.0304 0.1231 0.1231 0.0811 0.0811 0.0167
0.0952 0.0708 0.0397 0.0508
free energy = -0.129148551347E+03 energy without entropy= -0.128606263813E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 71) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1223318E-02 (-0.2314358E-04)
number of electron 98.0000013 magnetization
augmentation part 8.9789341 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8579
4.0838 4.0838 2.6198 2.0542 2.0542 1.8463 1.8463 1.6161 0.9926 0.9926
1.0515 0.6185 0.6185 0.9630 0.8937 0.8937 0.6468 0.6468 0.4947 0.4947
0.6008 0.6008 0.2827 0.2827 0.5122 0.4311 0.4311 0.4103 0.3479 0.2300
0.1741 0.0134 0.0243 0.0243 0.0396 0.0898 0.0898 0.0663 0.0663 0.0857
free energy = -0.129149774665E+03 energy without entropy= -0.128609744212E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 72) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.2686894E-03 (-0.5064153E-04)
number of electron 98.0000013 magnetization
augmentation part 8.9801616 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8571
3.4533 3.4533 2.9506 2.9506 1.9366 1.9366 1.7675 1.6492 1.0663 1.0663
1.0883 1.0883 1.0642 0.5659 0.5659 0.9252 0.6364 0.6364 0.7028 0.4326
0.4326 0.5555 0.5555 0.5559 0.2737 0.2737 0.4629 0.4629 0.4148 0.3257
0.2853 0.0130 0.0130 0.0837 0.0837 0.1047 0.0389 0.0755 0.0755 0.0498
0.0670
free energy = -0.129149505976E+03 energy without entropy= -0.128605400721E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 73) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.8535811E-03 (-0.2075926E-03)
number of electron 98.0000013 magnetization
augmentation part 8.9823891 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8918
4.0075 4.0075 3.0030 2.4220 2.0647 2.0647 1.7668 1.7668 1.0879 1.0879
0.7902 0.7902 1.1357 1.1357 1.0035 0.9147 0.9147 0.7003 0.7003 0.2048
0.7737 0.3351 0.3351 0.5156 0.5156 0.5582 0.5119 0.4748 0.4748 0.3835
0.2945 0.0705 0.0724 0.0724 0.0085 0.1122 0.0351 0.0761 0.0761 0.0526
0.0694 0.0694
free energy = -0.129150359557E+03 energy without entropy= -0.128599650654E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 74) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.9497571E-03 (-0.5395020E-03)
number of electron 98.0000013 magnetization
augmentation part 8.9800253 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8871
4.9795 3.3049 2.8094 2.6189 2.0861 2.0861 1.7626 1.7626 1.0831 1.0831
1.1315 1.1315 0.7808 0.7808 1.0531 0.9521 0.9521 0.7118 0.7118 0.7591
0.3413 0.3413 0.5518 0.5518 0.5404 0.5404 0.4576 0.4576 0.3835 0.2831
0.1945 0.1945 0.0672 0.0672 0.1152 0.1152 0.0145 0.0349 0.0530 0.0774
0.0774 0.0690 0.0752
free energy = -0.129149409800E+03 energy without entropy= -0.128606003208E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 75) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.3121071E-03 (-0.3820870E-04)
number of electron 98.0000013 magnetization
augmentation part 8.9807458 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9166
4.8902 3.5857 3.5857 2.4045 2.0122 1.8274 1.8274 1.4537 1.4537 1.3374
1.1473 1.1473 0.8232 0.8232 1.0708 1.0708 0.9762 0.9762 0.7145 0.7145
0.3382 0.3382 0.6067 0.6067 0.5797 0.5514 0.5514 0.4382 0.4382 0.3532
0.3532 0.2301 0.2301 0.2856 0.0406 0.0406 0.0149 0.1161 0.0354 0.0778
0.0778 0.0510 0.0670 0.0670
free energy = -0.129149721907E+03 energy without entropy= -0.128603750826E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 76) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.5293058E-04 (-0.6950451E-05)
number of electron 98.0000013 magnetization
augmentation part 8.9811715 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8476
3.5921 3.1679 2.1801 2.1801 1.8951 1.8951 1.7624 1.7624 0.5752 1.2089
1.2089 1.0690 1.0690 1.1302 1.1302 0.6964 0.6964 0.7785 0.7785 0.6947
0.6236 0.4270 0.4270 0.5192 0.5192 0.4394 0.2626 0.2626 0.0610 0.2066
0.0870 0.0870 0.0149 0.0923 0.0923 0.0431 0.0431 0.0858 0.0767 0.0612
free energy = -0.129149774837E+03 energy without entropy= -0.128602630214E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 77) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.1272665E-03 (-0.8214009E-04)
number of electron 98.0000013 magnetization
augmentation part 8.9801054 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8513
3.3530 3.3530 2.1929 2.1929 1.9105 1.9105 1.7888 1.7888 0.7582 1.2211
1.2211 1.0833 1.0833 1.0610 1.0610 0.9783 0.6470 0.6470 0.7364 0.7364
0.6008 0.6008 0.6241 0.5440 0.4617 0.4617 0.4196 0.2639 0.2639 0.2257
0.0327 0.0154 0.0844 0.0844 0.1035 0.1035 0.0409 0.0409 0.0801 0.0639
0.0639
free energy = -0.129149647571E+03 energy without entropy= -0.128606341914E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 78) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.4622101E-04 (-0.3902376E-05)
number of electron 98.0000013 magnetization
augmentation part 8.9803499 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8629
3.1603 3.1603 2.2676 2.2676 2.2229 2.2229 0.9634 1.4609 1.4609 1.4731
1.4731 1.2075 1.2075 1.0078 1.0078 0.9744 0.6957 0.6957 0.8023 0.8023
0.5357 0.5357 0.5742 0.5742 0.5873 0.5873 0.4959 0.4307 0.1906 0.1906
0.2473 0.0216 0.1443 0.0158 0.0889 0.0889 0.1009 0.0424 0.0424 0.0775
0.0775 0.0578
free energy = -0.129149693792E+03 energy without entropy= -0.128605477382E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 79) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.7155340E-05 (-0.2150174E-06)
number of electron 98.0000013 magnetization
augmentation part 8.9803499 magnetization
free energy = -0.129149700947E+03 energy without entropy= -0.128605744208E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201 0.7089 0.6991
(the norm of the test charge is 1.0000)
1-111.2699 2 -82.3664 3 -40.2571 4 -41.6776 5 -40.7538
6 -43.2394 7 -42.4202 8 -42.1163 9 -43.5574 10 -45.5499
11 -42.0220 12 -43.6806 13 -41.0021 14 -42.3326 15 -40.1597
16 -40.8046 17 -40.4405 18 -40.7794 19 -40.1150 20 -40.9237
21 -41.6139 22 -42.0374 23 -40.8123 24 -40.3499 25 -40.2766
26 -40.2565 27 -40.3543 28 -43.4280 29 -74.5038 30 -75.5244
31 -75.9422 32 -74.2563 33 -60.9792 34 -61.0212 35 -61.9752
36 -59.9605 37 -60.9732 38 -61.9733 39 -62.0476 40 -60.9192
E-fermi : -5.0112 XC(G=0): -2.2908 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.5902 2.00000
2 -26.1012 2.00000
3 -25.7500 2.00000
4 -25.7255 2.00000
5 -25.7199 2.00000
6 -25.6420 2.00000
7 -25.5660 2.00000
8 -19.9007 2.00000
9 -19.6925 2.00000
10 -16.1017 2.00000
11 -15.9249 2.00000
12 -15.8525 2.00000
13 -15.2059 2.00000
14 -14.9299 2.00000
15 -14.2006 2.00000
16 -13.7166 2.00000
17 -13.5194 2.00000
18 -13.3119 2.00000
19 -11.9016 2.00000
20 -11.7191 2.00000
21 -10.9715 2.00000
22 -10.6298 2.00000
23 -10.2353 2.00000
24 -10.1105 2.00000
25 -9.7092 2.00000
26 -9.6784 2.00000
27 -9.5834 2.00000
28 -9.5432 2.00000
29 -9.3673 2.00000
30 -9.0585 2.00000
31 -8.9739 2.00000
32 -8.6544 2.00000
33 -8.3101 2.00000
34 -7.6481 2.00000
35 -7.2857 2.00000
36 -7.2665 2.00000
37 -7.2647 2.00000
38 -7.2476 2.00000
39 -7.0375 2.00000
40 -7.0230 2.00000
41 -6.3529 2.00000
42 -5.2572 2.07091
43 -5.1532 1.92654
44 -5.1134 1.75211
45 -5.1015 1.68448
46 -5.0389 1.23179
47 -5.0200 1.07408
48 -5.0152 1.03383
49 -5.0019 0.92170
50 -4.9953 0.86557
51 -4.9827 0.76141
52 -4.9734 0.68673
53 -4.9481 0.49408
54 -4.9450 0.47218
55 -4.9420 0.45120
56 -4.9242 0.33519
57 -4.9135 0.27265
58 -4.8518 0.02139
59 -4.8053 -0.05583
60 -3.8820 -0.00000
61 -3.3827 -0.00000
62 -3.2680 -0.00000
63 -3.1004 -0.00000
64 -3.0554 -0.00000
65 -2.7265 -0.00000
66 -2.6135 -0.00000
67 -2.5601 -0.00000
68 -2.5110 -0.00000
69 -2.1623 -0.00000
70 -1.6441 -0.00000
71 -1.5296 -0.00000
72 -1.1056 -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
-25.254 -0.005 0.039 -0.043 -0.005 7.691 0.003 -0.018
-0.005 -25.246 -0.029 -0.033 0.039 0.003 7.687 0.014
0.039 -0.029 -25.301 0.002 0.051 -0.018 0.014 7.713
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7.691 0.003 -0.018 0.021 0.002 2.357 0.001 0.007
0.003 7.687 0.014 0.016 -0.019 0.001 2.359 -0.004
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0.021 0.016 -0.001 7.728 -0.002 -0.008 -0.006 0.000
0.002 -0.019 -0.024 -0.002 7.691 0.000 0.008 0.010
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0.000 0.005 0.005 0.005 0.000 -0.002 -0.019 0.011
0.005 0.000 -0.003 0.004 0.005 -0.019 -0.002 -0.006
total augmentation occupancy for first ion, spin component: 1
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0.008 0.008 -0.013 0.002 0.021 0.045 0.028 0.001 -0.050 -0.012 -0.069 -0.021 0.201 -0.245 -0.390 -0.077
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 139.05051 -254.40760 269.98169 -108.94001 -285.29023 -181.89303
Hartree 1570.04148 987.46448 1686.52696 -34.26844 -234.36043 -115.56838
E(xc) -354.56211 -352.71630 -355.13712 -0.47862 -0.61882 -0.47126
Local -2794.64380 -1809.64041 -3026.81267 150.70574 523.67308 293.76977
n-local -27.14622 -19.88420 -23.32421 2.44584 -1.89978 6.13969
augment 189.58644 189.26495 189.73990 -0.25757 0.16881 -0.24094
Kinetic 1235.77423 1197.64570 1228.07667 -12.83819 2.45126 4.93846
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -29.7915992 -50.1655110 -18.8409322 -3.6312445 4.1238975 6.6743076
in kB -14.1426444 -23.8145317 -8.9441524 -1.7238215 1.9576933 3.1684220
external PRESSURE = -15.6337762 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.631E+02 -.271E+03 0.995E+02 -.684E+02 0.276E+03 -.105E+03 0.453E+01 -.368E+01 0.473E+01 -.886E-02 0.224E-01 -.108E-02
0.150E+03 0.222E+02 -.106E+03 -.186E+03 -.192E+02 0.131E+03 0.419E+02 -.340E+01 -.284E+02 0.276E-01 -.466E-02 0.306E-01
0.117E+02 0.752E+01 -.297E+01 -.122E+02 -.843E+01 0.344E+01 0.158E+01 0.306E+01 -.150E+01 -.144E-02 0.142E-02 -.157E-02
0.455E+01 0.984E+01 -.111E+02 -.456E+01 -.101E+02 0.121E+02 0.137E+00 0.154E+00 -.128E+01 -.949E-03 -.233E-03 0.133E-02
0.197E+01 -.546E+01 -.705E+01 -.198E+01 0.543E+01 0.703E+01 0.194E-01 0.436E-02 0.138E-01 -.856E-03 -.504E-02 0.666E-03
-.204E+02 0.407E+02 0.650E+01 0.246E+02 -.475E+02 -.852E+01 -.316E+01 0.514E+01 0.152E+01 -.266E-01 0.416E-01 0.138E-01
-.753E+01 -.415E+02 -.140E+02 0.724E+01 0.407E+02 0.142E+02 -.198E+00 -.102E+01 -.153E+00 -.163E-02 -.912E-03 0.199E-03
0.914E+01 -.406E+01 0.177E+02 -.977E+01 0.610E+01 -.202E+02 0.733E+00 -.215E+01 0.228E+01 -.915E-03 0.124E-02 -.378E-02
0.379E+02 -.109E+02 0.144E+02 -.468E+02 0.138E+02 -.169E+02 0.617E+01 -.200E+01 0.175E+01 -.515E-02 0.148E-02 -.180E-02
0.193E+02 0.598E+02 -.883E+00 -.234E+02 -.705E+02 0.154E+01 0.271E+01 0.701E+01 -.461E+00 -.111E-02 0.192E-03 -.315E-02
-.178E+02 0.196E+02 -.152E+02 0.248E+02 -.230E+02 0.212E+02 -.452E+01 0.214E+01 -.383E+01 0.202E-03 -.115E-02 0.706E-03
-.325E+02 0.437E+02 0.808E+01 0.343E+02 -.460E+02 -.827E+01 -.269E+01 0.345E+01 0.282E+00 0.628E-02 0.528E-03 0.813E-02
0.140E+01 0.961E+01 0.181E+01 0.109E+01 -.854E+01 -.957E+00 0.139E+01 0.539E+00 0.474E+00 0.218E-02 -.205E-02 -.208E-02
0.957E-01 0.165E+02 0.206E+01 0.500E+00 -.182E+02 -.426E+00 -.820E+00 0.200E+01 -.104E+01 -.198E-03 -.492E-03 -.257E-02
0.401E+01 -.910E+00 -.868E+01 -.453E+01 -.382E+00 0.904E+01 0.140E+01 0.349E+01 -.107E+01 -.518E-03 -.471E-03 -.125E-02
0.959E+01 0.566E+01 -.254E+01 -.105E+02 -.734E+01 0.334E+01 0.184E+01 0.328E+01 -.158E+01 0.495E-03 0.100E-02 -.152E-02
-.976E+00 -.623E+01 -.976E+00 0.974E+00 0.621E+01 0.971E+00 0.540E-02 0.483E-02 0.132E-02 -.296E-03 0.508E-03 -.493E-03
-.633E+00 0.252E+01 0.317E+01 0.718E+00 -.262E+01 -.314E+01 0.232E-01 -.602E-01 -.135E-01 -.281E-03 -.177E-02 0.407E-02
-.902E+01 -.297E+02 0.394E+01 0.952E+01 0.311E+02 -.434E+01 -.138E+01 -.344E+01 0.112E+01 -.510E-03 -.668E-03 -.691E-03
-.184E+02 0.193E+01 -.478E+01 0.159E+02 -.279E+01 0.401E+01 -.143E+01 -.517E+00 -.422E+00 0.162E-02 -.101E-02 -.590E-03
-.495E+02 -.994E+01 -.432E+02 0.504E+02 0.848E+01 0.442E+02 -.124E+01 -.269E+00 -.111E+01 0.246E-02 0.189E-02 0.205E-02
0.148E+02 0.570E+01 0.112E+02 -.219E+02 -.250E+01 -.170E+02 0.452E+01 -.210E+01 0.376E+01 0.247E-03 -.153E-02 0.224E-03
-.704E+01 -.243E+02 0.105E+02 0.800E+01 0.260E+02 -.113E+02 -.186E+01 -.329E+01 0.162E+01 0.550E-03 0.743E-03 -.111E-02
0.626E+01 0.167E+02 -.288E+01 -.528E+01 -.149E+02 0.204E+01 0.268E+00 0.592E+00 -.286E+00 0.150E-02 -.197E-02 -.350E-02
-.274E+01 -.785E+01 0.164E+01 0.146E+01 0.734E+01 -.132E+01 -.246E+00 -.869E-01 0.615E-01 -.383E-06 -.320E-02 -.379E-02
-.389E+01 -.229E+02 0.103E+02 0.436E+01 0.238E+02 -.108E+02 -.155E+01 -.307E+01 0.152E+01 -.853E-03 0.923E-03 -.127E-02
0.715E+00 -.186E+01 -.164E+01 -.692E+00 0.181E+01 0.164E+01 0.686E-02 -.506E-02 -.443E-02 -.177E-02 0.181E-02 0.180E-02
0.301E+02 -.290E+02 0.128E+02 -.293E+02 0.286E+02 -.126E+02 0.251E+01 -.183E+01 0.936E+00 0.415E-03 0.702E-03 0.770E-03
-.414E+02 -.789E+02 -.131E+02 0.480E+02 0.970E+02 0.130E+02 -.114E+02 -.313E+02 0.193E+00 -.582E-02 -.395E-02 -.110E-01
-.632E+02 0.957E+02 0.181E+03 0.725E+02 -.105E+03 -.213E+03 -.113E+02 0.114E+02 0.382E+02 -.170E-01 -.141E-01 -.148E-02
0.480E+02 -.294E+02 -.175E+03 -.583E+02 0.301E+02 0.203E+03 0.128E+02 -.354E+00 -.347E+02 -.189E-01 -.143E-01 0.614E-04
-.491E+02 0.598E+02 -.302E+02 0.585E+02 -.756E+02 0.351E+02 -.156E+02 0.270E+02 -.808E+01 -.752E-03 -.177E-02 0.591E-02
0.151E+02 -.423E+01 -.245E+02 -.250E+02 0.199E+02 0.293E+02 0.887E+01 -.140E+02 -.429E+01 0.512E-02 -.146E-01 0.114E-02
0.255E+02 0.105E+03 0.363E+01 -.215E+02 -.944E+02 -.403E+01 0.221E+01 0.630E+01 0.200E+00 -.507E-02 -.106E-02 -.118E-01
0.121E+02 0.845E+01 -.946E+01 -.122E+02 -.841E+01 0.973E+01 0.297E-01 0.484E-02 -.369E+00 -.778E-02 -.366E-02 0.131E-01
-.481E+02 0.149E+03 -.405E+02 0.473E+02 -.158E+03 0.407E+02 0.174E+01 0.106E+02 0.597E+00 -.589E-03 -.433E-02 0.324E-02
-.247E+02 0.158E+02 0.109E+02 0.430E+02 -.219E+02 -.589E+01 -.155E+02 0.516E+01 -.427E+01 0.430E-02 -.238E-02 0.932E-03
-.129E+03 0.678E+01 0.103E+03 0.134E+03 -.166E+01 -.109E+03 -.104E+02 -.575E+01 0.102E+02 0.246E-01 -.443E-02 0.278E-01
0.373E+01 -.851E+01 0.811E+01 -.726E+01 0.158E+02 -.110E+02 0.377E+01 -.906E+01 0.369E+01 0.636E-02 -.838E-02 -.142E-01
0.413E+02 -.114E+03 0.238E+02 -.376E+02 0.110E+03 -.222E+02 -.849E+00 -.481E+01 0.324E+00 0.540E-03 0.160E-02 0.365E-02
-----------------------------------------------------------------------------------------------
-.150E+02 0.974E+00 0.193E+02 -.284E-13 -.142E-13 0.497E-13 0.150E+02 -.943E+00 -.193E+02 -.234E-01 -.200E-01 0.514E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.73600 7.41664 7.85737 -0.707561 0.540434 -0.639423
12.85896 1.37114 8.09819 6.162969 -0.402466 -4.194779
3.35150 4.86219 3.57448 1.092337 2.148529 -1.036620
2.40429 13.35029 3.67512 0.125259 -0.136468 -0.314294
2.20763 6.35205 10.20205 0.000949 -0.028325 -0.004166
2.47760 0.70611 10.02953 1.084801 -1.649486 -0.485642
7.22070 4.88906 12.43773 -0.494161 -1.847304 0.028266
2.31750 14.08206 1.98060 0.101583 -0.104099 -0.264669
11.25894 3.69403 3.66187 -2.763470 0.918944 -0.748229
5.44066 15.37568 0.64637 -1.436697 -3.737929 0.188878
5.59442 14.43229 4.76444 2.458196 -1.232965 2.092625
-0.36153 15.35985 7.31147 -0.885882 1.179176 0.095025
6.22416 1.52676 3.98449 3.883579 1.605426 1.324064
2.49528 13.52464 2.60429 -0.224567 0.251479 0.584347
6.41604 5.02767 1.51784 0.883598 2.200417 -0.701751
12.37588 5.81904 1.79167 0.914811 1.598263 -0.781989
7.08668 9.25239 14.65492 0.003219 -0.013671 -0.003898
1.08617 4.69094 6.19954 0.108540 -0.167896 0.016213
6.71975 5.78271 1.27810 -0.874963 -2.106841 0.721268
7.35533 1.93065 4.32196 -3.982576 -1.379456 -1.187829
9.03716 6.91825 9.09934 -0.292257 -1.730490 -0.095278
5.10955 14.66072 4.35662 -2.536754 1.103224 -2.073856
12.74913 6.48173 1.46798 -0.904370 -1.614956 0.782855
14.19857 2.65543 0.44659 1.249846 2.339996 -1.124586
2.28986 4.89503 14.19649 -1.525727 -0.600024 0.378741
3.70891 5.56429 3.22845 -1.081716 -2.158932 1.040885
5.60872 11.99615 7.82569 0.027813 -0.051858 -0.008297
13.86443 9.38571 6.35419 3.325332 -2.296902 1.210664
6.31514 2.71518 0.58168 -4.794402 -13.219238 -0.007102
7.24474 3.03850 11.10537 -2.019415 1.611144 6.523676
6.91008 3.36951 12.23201 2.527020 0.299808 -6.604153
0.59598 7.37848 7.09463 -6.193589 11.146175 -3.166789
1.93179 1.59439 10.29365 -1.087806 1.666128 0.458226
5.80010 1.30697 0.58608 6.226921 16.862221 -0.210461
4.43253 2.61164 5.40436 -0.031694 0.035165 -0.085929
8.23753 5.56411 8.51086 0.929262 1.201413 0.790342
12.22292 3.38135 3.93427 2.810447 -0.942918 0.743021
13.92673 1.31220 7.36678 -5.231803 -0.634246 4.060952
14.84317 4.36413 14.63563 0.254881 -1.739075 0.755904
-0.11904 8.63154 6.73554 2.898045 -8.912398 1.943788
-----------------------------------------------------------------------------------
total drift: -0.001025 0.011595 -0.000522
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -129.1497009471 eV
energy without entropy= -128.6057442083 energy(sigma->0) = -128.96838203
d Force = 0.2615899E+03[-0.491E+01, 0.528E+03] d Energy = 0.1070421E+03 0.155E+03
d Force = 0.4799113E+03[ 0.146E+03, 0.814E+03] d Ewald = 0.3479213E+03 0.132E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.564E+02 g(Stress)= 0.000E+00
retain information from N= 1 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 0.0106
eigenvalue spectrum of G is 0.0106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 1) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.5982010E+04 (-0.5666527E+03)
number of electron 97.9999958 magnetization
augmentation part 11.7516046 magnetization
free energy = 0.585286006886E+04 energy without entropy= 0.585306053355E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 2) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.8017732E+02 (-0.9151399E+02)
number of electron 97.9999956 magnetization
augmentation part 12.2314320 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2625
1.2625
free energy = 0.577268274992E+04 energy without entropy= 0.577265809467E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 3) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1852515E+02 (-0.4604351E+02)
number of electron 97.9999966 magnetization
augmentation part 11.7989766 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4045
0.7293 2.0797
free energy = 0.579120790397E+04 energy without entropy= 0.579125916517E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 4) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.1081453E+02 (-0.6220781E+02)
number of electron 97.9999964 magnetization
augmentation part 11.9485523 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9203
1.6231 0.6926 0.4453
free energy = 0.578039337249E+04 energy without entropy= 0.578049388139E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 5) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.4214441E+02 (-0.1878470E+02)
number of electron 97.9999969 magnetization
augmentation part 11.3901603 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8423
1.5889 0.6133 0.6133 0.5538
free energy = 0.582253777761E+04 energy without entropy= 0.582268234306E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 6) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2815575E+01 (-0.8276670E+01)
number of electron 97.9999963 magnetization
augmentation part 11.7262360 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7705
1.5727 0.7688 0.7688 0.5940 0.1481
free energy = 0.582535335234E+04 energy without entropy= 0.582538174409E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 7) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.3376260E+01 (-0.1064638E+01)
number of electron 97.9999957 magnetization
augmentation part 11.8909965 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7138
1.5204 0.9527 0.9527 0.5331 0.1620 0.1620
free energy = 0.582872961253E+04 energy without entropy= 0.582874827497E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 8) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.2165158E+01 (-0.3238344E+01)
number of electron 97.9999971 magnetization
augmentation part 11.5968598 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6730
1.6680 0.9442 0.9442 0.4502 0.3606 0.1718 0.1718
free energy = 0.582656445473E+04 energy without entropy= 0.582656094556E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 9) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1781602E+01 (-0.6889812E+01)
number of electron 97.9999968 magnetization
augmentation part 11.6436034 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6812
1.7114 1.0255 1.0255 0.6057 0.5290 0.2690 0.1417 0.1417
free energy = 0.582478285259E+04 energy without entropy= 0.582480632421E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 10) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.3298665E+01 (-0.3419767E+01)
number of electron 97.9999958 magnetization
augmentation part 11.6160255 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6479
1.8619 1.0248 1.0248 0.5888 0.5888 0.2421 0.2004 0.1500 0.1500
free energy = 0.582808151710E+04 energy without entropy= 0.582811801816E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 11) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1652579E+01 (-0.5211187E+01)
number of electron 97.9999974 magnetization
augmentation part 11.5403482 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6689
2.1414 1.1690 1.1690 0.5645 0.4942 0.4942 0.2267 0.1430 0.1430 0.1444
free energy = 0.582973409622E+04 energy without entropy= 0.582985998196E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 12) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1341130E+01 (-0.1201472E+01)
number of electron 97.9999975 magnetization
augmentation part 11.5371529 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6362
2.1696 1.1643 1.1643 0.6433 0.5413 0.5413 0.1918 0.1918 0.1389 0.1389
0.1129
free energy = 0.583107522608E+04 energy without entropy= 0.583107974682E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 13) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.9561572E+00 (-0.2871646E+00)
number of electron 97.9999973 magnetization
augmentation part 11.5105691 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6004
2.1240 1.1200 1.1200 0.7899 0.5416 0.5416 0.2204 0.2204 0.1462 0.1462
0.1173 0.1173
free energy = 0.583203138325E+04 energy without entropy= 0.583226465585E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 14) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.4931417E+00 (-0.1596752E+00)
number of electron 97.9999970 magnetization
augmentation part 11.4665449 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5691
2.1110 1.1172 0.9424 0.9424 0.5569 0.5569 0.2282 0.2282 0.1991 0.1442
0.1442 0.1370 0.0905
free energy = 0.583252452494E+04 energy without entropy= 0.583277083525E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 15) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1557744E+00 (-0.7683464E-01)
number of electron 97.9999971 magnetization
augmentation part 11.5159677 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5328
2.1011 1.0801 0.9601 0.9601 0.5425 0.5425 0.2747 0.2086 0.2086 0.1400
0.1400 0.1442 0.0961 0.0600
free energy = 0.583268029931E+04 energy without entropy= 0.583305436041E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 16) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1331998E+00 (-0.2922683E-01)
number of electron 97.9999969 magnetization
augmentation part 11.4549695 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5295
2.1482 1.0362 1.0362 0.7994 0.7994 0.3941 0.3941 0.2677 0.2677 0.2104
0.1450 0.1450 0.1139 0.1139 0.0711
free energy = 0.583281349913E+04 energy without entropy= 0.583312020666E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 17) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.1888538E+00 (-0.1466812E+00)
number of electron 97.9999969 magnetization
augmentation part 11.5953994 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5251
2.1166 1.1382 1.0552 1.0552 0.6380 0.4691 0.3868 0.3868 0.2431 0.2431
0.1454 0.1454 0.1279 0.1142 0.0803 0.0560
free energy = 0.583300235292E+04 energy without entropy= 0.583337671564E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 18) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.2898226E+00 (-0.1989369E+00)
number of electron 97.9999971 magnetization
augmentation part 11.5490103 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5159
2.1256 1.2248 1.0051 1.0051 0.6354 0.6354 0.4265 0.4265 0.2213 0.2213
0.1440 0.1440 0.1518 0.1518 0.1073 0.0721 0.0721
free energy = 0.583329217556E+04 energy without entropy= 0.583364207103E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 19) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1037511E+00 (-0.1767579E+00)
number of electron 97.9999969 magnetization
augmentation part 11.6220208 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5015
2.1201 1.2229 1.0345 1.0345 0.6421 0.6421 0.4679 0.4679 0.2206 0.2206
0.2155 0.1427 0.1427 0.1400 0.1020 0.0883 0.0720 0.0494
free energy = 0.583318842442E+04 energy without entropy= 0.583350516202E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 20) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2003459E+00 (-0.6880408E-01)
number of electron 97.9999969 magnetization
augmentation part 11.5914953 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4937
2.1220 1.2424 1.0314 1.0314 0.6277 0.6277 0.5410 0.5410 0.2843 0.2199
0.2199 0.1437 0.1437 0.1590 0.1178 0.0980 0.0980 0.0661 0.0661
free energy = 0.583338877030E+04 energy without entropy= 0.583375117021E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 21) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.9594791E-01 (-0.7212095E-01)
number of electron 97.9999969 magnetization
augmentation part 11.5952949 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5094
2.2123 1.4068 0.7814 0.7814 0.9477 0.7915 0.7915 0.4665 0.3273 0.3273
0.2426 0.2426 0.1450 0.1450 0.1421 0.1226 0.0932 0.0932 0.0640 0.0640
free energy = 0.583348471822E+04 energy without entropy= 0.583376597850E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 22) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.6232544E-01 (-0.1464628E+00)
number of electron 97.9999969 magnetization
augmentation part 11.6639840 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5497
2.2224 1.4764 1.2580 1.2580 1.0278 0.7809 0.7809 0.4751 0.4751 0.3669
0.2329 0.2329 0.1448 0.1448 0.1570 0.1241 0.0990 0.0897 0.0699 0.0633
0.0633
free energy = 0.583354704366E+04 energy without entropy= 0.583386908677E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 23) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.6769990E+00 (-0.1937037E+00)
number of electron 97.9999961 magnetization
augmentation part 11.6411876 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5665
2.3558 1.6402 1.4806 1.4806 1.0326 0.7418 0.7418 0.4711 0.4711 0.4654
0.2170 0.2170 0.2001 0.1453 0.1453 0.1572 0.1102 0.1102 0.0761 0.0761
0.0639 0.0639
free energy = 0.583287004464E+04 energy without entropy= 0.583313486696E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 24) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.4328199E+00 (-0.5512959E+00)
number of electron 97.9999964 magnetization
augmentation part 11.7193751 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5432
2.3856 1.6675 1.3423 1.3423 1.0047 0.7580 0.7580 0.5790 0.4666 0.4666
0.2189 0.2189 0.2195 0.1451 0.1451 0.1303 0.1267 0.1267 0.1043 0.0796
0.0796 0.0637 0.0637
free energy = 0.583243722475E+04 energy without entropy= 0.583262529190E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 25) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1329770E+01 (-0.1326165E+00)
number of electron 97.9999964 magnetization
augmentation part 11.6038074 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5238
2.3783 1.6697 1.3124 1.3124 1.0025 0.7814 0.7814 0.5662 0.4580 0.4580
0.2195 0.2195 0.1955 0.1658 0.1658 0.1449 0.1449 0.1270 0.0980 0.0969
0.0638 0.0638 0.0723 0.0723
free energy = 0.583376699514E+04 energy without entropy= 0.583419188095E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 26) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1150055E+00 (-0.6279697E-01)
number of electron 97.9999965 magnetization
augmentation part 11.5919422 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5268
2.3926 1.7011 1.3477 1.3477 1.0303 0.7904 0.7904 0.4726 0.4402 0.4402
0.3335 0.3335 0.2511 0.2192 0.2192 0.1450 0.1450 0.1490 0.1135 0.1135
0.1096 0.0781 0.0781 0.0637 0.0637
free energy = 0.583365198963E+04 energy without entropy= 0.583400210453E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 27) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1742958E+00 (-0.1249180E+00)
number of electron 97.9999963 magnetization
augmentation part 11.6197173 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5337
2.4468 1.8513 1.1779 1.1779 1.0236 0.9089 0.9089 0.5718 0.5718 0.4325
0.4325 0.4417 0.2235 0.2235 0.2064 0.2064 0.1449 0.1449 0.1625 0.1194
0.1077 0.1077 0.0778 0.0778 0.0637 0.0637
free energy = 0.583347769379E+04 energy without entropy= 0.583377280349E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 28) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1358359E+00 (-0.3880581E-01)
number of electron 97.9999961 magnetization
augmentation part 11.6698652 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5433
2.4633 1.8947 1.1617 1.1617 1.0198 0.9013 0.9013 0.8881 0.8881 0.4410
0.4410 0.4260 0.2440 0.2440 0.2161 0.2161 0.1449 0.1449 0.1580 0.1189
0.1084 0.1084 0.0637 0.0637 0.0779 0.0779 0.0943
free energy = 0.583361352968E+04 energy without entropy= 0.583402506697E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 29) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.3032790E+00 (-0.2682679E-01)
number of electron 97.9999965 magnetization
augmentation part 11.6201898 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5511
2.4476 1.9467 1.2350 1.2350 1.1907 1.0094 1.0094 0.7600 0.7600 0.4656
0.4363 0.4363 0.3828 0.2543 0.2543 0.2203 0.2203 0.1449 0.1449 0.1538
0.1146 0.1127 0.1127 0.0989 0.0778 0.0778 0.0637 0.0637
free energy = 0.583391680871E+04 energy without entropy= 0.583442386141E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 30) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1138402E-01 (-0.1626807E-01)
number of electron 97.9999964 magnetization
augmentation part 11.5916278 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5488
2.5413 1.9677 1.3342 1.1558 1.1558 1.0128 1.0128 0.6316 0.6316 0.5197
0.5197 0.5275 0.5275 0.2759 0.2495 0.2495 0.2187 0.2187 0.1449 0.1449
0.1535 0.1152 0.1124 0.1124 0.0981 0.0778 0.0778 0.0637 0.0637
free energy = 0.583390542468E+04 energy without entropy= 0.583443209122E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 31) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.5815895E-03 (-0.2076902E-01)
number of electron 97.9999965 magnetization
augmentation part 11.6008518 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5311
2.5439 1.9713 1.3264 1.1583 1.1583 1.0076 1.0076 0.6268 0.6268 0.5234
0.5234 0.5180 0.5180 0.2608 0.2498 0.2498 0.2180 0.2180 0.1449 0.1449
0.1532 0.1152 0.1125 0.1125 0.0979 0.0778 0.0778 0.0637 0.0637 0.0614
free energy = 0.583390600627E+04 energy without entropy= 0.583444388611E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 32) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.4481607E-02 (-0.2176887E-02)
number of electron 97.9999965 magnetization
augmentation part 11.5983382 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5708
2.5621 1.9447 1.4036 1.2919 1.2919 1.0010 1.0010 0.8058 0.8058 0.6287
0.6287 0.5047 0.5047 0.4556 0.4556 0.3068 0.2487 0.2487 0.2199 0.2199
0.1449 0.1449 0.1539 0.1152 0.1123 0.1123 0.0982 0.0778 0.0778 0.0637
0.0637
free energy = 0.583390152466E+04 energy without entropy= 0.583444119999E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 33) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.1883350E-01 (-0.3705888E-01)
number of electron 97.9999966 magnetization
augmentation part 11.6166164 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5680
2.5631 1.8564 1.4561 1.2791 1.2791 1.0103 1.0103 0.8617 0.8617 0.6762
0.6762 0.5224 0.5224 0.4720 0.4720 0.3027 0.2487 0.2487 0.2198 0.2198
0.2516 0.1449 0.1449 0.1539 0.1152 0.1123 0.1123 0.0982 0.0778 0.0778
0.0637 0.0637
free energy = 0.583392035817E+04 energy without entropy= 0.583446049035E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 34) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.3722040E-01 (-0.8988056E-02)
number of electron 97.9999966 magnetization
augmentation part 11.6132955 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6090
2.6731 1.8163 1.8163 1.2716 1.2716 1.2711 1.2711 0.8844 0.8844 0.7350
0.7350 0.5957 0.5957 0.4703 0.4703 0.4509 0.4509 0.3324 0.2488 0.2488
0.2198 0.2198 0.1449 0.1449 0.1539 0.1152 0.1123 0.1123 0.0982 0.0778
0.0778 0.0637 0.0637
free energy = 0.583388313777E+04 energy without entropy= 0.583438798684E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 35) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2695306E-01 (-0.4707660E-01)
number of electron 97.9999967 magnetization
augmentation part 11.5741338 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6273
3.0884 2.2635 1.6349 1.2893 1.2893 1.2674 1.2674 0.8766 0.8766 0.7351
0.7351 0.5775 0.5775 0.5676 0.4993 0.4993 0.4273 0.4273 0.3280 0.2488
0.2488 0.2198 0.2198 0.1449 0.1449 0.1539 0.1152 0.1123 0.1123 0.0982
0.0778 0.0778 0.0637 0.0637
free energy = 0.583391009082E+04 energy without entropy= 0.583440163006E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 36) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.5607111E-02 (-0.3963220E-02)
number of electron 97.9999967 magnetization
augmentation part 11.5803304 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6402
2.9623 2.4317 1.7616 1.3006 1.3006 1.3606 1.3606 0.7296 0.7296 0.8375
0.8375 0.6011 0.6011 0.6331 0.6331 0.4718 0.4718 0.4752 0.4752 0.3311
0.2488 0.2488 0.2198 0.2198 0.1449 0.1449 0.1539 0.1152 0.1123 0.1123
0.0982 0.0778 0.0778 0.0637 0.0637
free energy = 0.583390448371E+04 energy without entropy= 0.583440518650E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 37) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1182290E-01 (-0.2194425E-02)
number of electron 97.9999968 magnetization
augmentation part 11.5613785 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6898
3.9040 2.4452 1.8429 1.5964 1.5964 1.2779 1.2779 0.9401 0.9401 0.7436
0.7436 0.7601 0.7601 0.5952 0.5952 0.5235 0.4770 0.4770 0.4523 0.4523
0.3302 0.2488 0.2488 0.2198 0.2198 0.1449 0.1449 0.1539 0.1152 0.1123
0.1123 0.0982 0.0778 0.0778 0.0637 0.0637
free energy = 0.583389266082E+04 energy without entropy= 0.583435495563E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 38) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1283714E-01 (-0.1025729E-01)
number of electron 97.9999967 magnetization
augmentation part 11.5881969 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6958
4.3998 2.4706 1.8666 1.4757 1.4757 1.2737 1.2737 1.0207 1.0207 0.7434
0.7434 0.7117 0.6733 0.6733 0.5868 0.5868 0.4853 0.4853 0.4560 0.4560
0.4323 0.3301 0.2488 0.2488 0.2198 0.2198 0.1449 0.1449 0.1539 0.1152
0.1123 0.1123 0.0982 0.0637 0.0637 0.0778 0.0778
free energy = 0.583390549796E+04 energy without entropy= 0.583442256438E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 39) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1124639E-02 (-0.6684177E-03)
number of electron 97.9999967 magnetization
augmentation part 11.5868351 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7337
4.9931 2.3395 2.1021 1.5313 1.5313 1.2885 1.2885 1.1964 1.1964 0.7380
0.7380 0.7623 0.7623 0.6823 0.6823 0.6220 0.6220 0.5541 0.4712 0.4712
0.4376 0.4376 0.3300 0.2488 0.2488 0.2198 0.2198 0.1449 0.1449 0.1539
0.1152 0.1123 0.1123 0.0982 0.0637 0.0637 0.0778 0.0778
free energy = 0.583390437332E+04 energy without entropy= 0.583442855506E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 40) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1640822E-02 (-0.9053383E-03)
number of electron 97.9999967 magnetization
augmentation part 11.5785673 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7619
5.5191 2.3625 1.9942 1.7638 1.7638 1.2880 1.2880 1.2109 1.2109 0.7390
0.7390 0.8629 0.7498 0.7498 0.7295 0.7295 0.6171 0.6171 0.5169 0.4715
0.4715 0.4442 0.4442 0.3301 0.2488 0.2488 0.2198 0.2198 0.1449 0.1449
0.1539 0.1152 0.1123 0.1123 0.0982 0.0637 0.0637 0.0778 0.0778
free energy = 0.583390273250E+04 energy without entropy= 0.583441670110E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 41) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.8959156E-03 (-0.7221625E-03)
number of electron 97.9999967 magnetization
augmentation part 11.5888994 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7864
5.9265 2.6018 1.8664 1.8664 1.8671 1.2890 1.2890 1.2940 1.2940 0.7398
0.7398 0.8782 0.8782 0.7535 0.7535 0.7056 0.7056 0.6161 0.6161 0.5068
0.4750 0.4750 0.4425 0.4425 0.3301 0.2488 0.2488 0.2198 0.2198 0.1449
0.1449 0.1539 0.1152 0.1123 0.1123 0.0982 0.0637 0.0637 0.0778 0.0778
free energy = 0.583390183658E+04 energy without entropy= 0.583443014086E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 42) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.4141472E-04 (-0.1522119E-03)
number of electron 97.9999967 magnetization
augmentation part 11.5872225 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8162
6.2586 3.0226 1.9868 1.7832 1.7832 1.2877 1.2877 1.3515 1.3515 1.2666
0.7393 0.7393 0.8508 0.8508 0.7836 0.7836 0.6129 0.6129 0.6732 0.6732
0.4973 0.4754 0.4754 0.4425 0.4425 0.3301 0.2488 0.2488 0.2198 0.2198
0.1449 0.1449 0.1539 0.1152 0.1123 0.1123 0.0982 0.0637 0.0637 0.0778
0.0778
free energy = 0.583390187800E+04 energy without entropy= 0.583443053028E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 43) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.6726385E-03 (-0.1020056E-03)
number of electron 97.9999967 magnetization
augmentation part 11.5854857 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8388
6.8102 3.1131 1.9569 1.7257 1.5942 1.5942 1.2873 1.2873 1.3777 1.3777
1.0628 1.0628 0.7395 0.7395 0.7534 0.7534 0.6145 0.6145 0.6850 0.6850
0.6384 0.4754 0.4754 0.4892 0.4425 0.4425 0.3301 0.2488 0.2488 0.2198
0.2198 0.1449 0.1449 0.1539 0.1152 0.1123 0.1123 0.0982 0.0637 0.0637
0.0778 0.0778
free energy = 0.583390120536E+04 energy without entropy= 0.583442752469E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 44) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.1472817E-03 (-0.3889209E-04)
number of electron 97.9999967 magnetization
augmentation part 11.5856944 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8723
7.4156 3.4231 2.1670 2.1670 1.5961 1.5961 1.4348 1.4348 1.2881 1.2881
0.9726 0.9726 0.7396 0.7396 0.7507 0.7507 0.6151 0.6151 0.7227 0.7227
0.6707 0.6707 0.4753 0.4753 0.4895 0.4424 0.4424 0.3301 0.2488 0.2488
0.2198 0.2198 0.1449 0.1449 0.1539 0.1152 0.1123 0.1123 0.0982 0.0637
0.0637 0.0778 0.0778
free energy = 0.583390105808E+04 energy without entropy= 0.583442782344E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 45) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.4127403E-04 (-0.3679399E-04)
number of electron 97.9999967 magnetization
augmentation part 11.5871224 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8931
7.5345 3.7585 2.2155 2.2155 1.7733 1.7733 1.2879 1.2879 1.3960 1.3960
1.0305 1.0305 0.7395 0.7395 0.9698 0.7526 0.7526 0.6149 0.6149 0.6828
0.6828 0.6797 0.6135 0.4751 0.4751 0.4867 0.4422 0.4422 0.3301 0.2488
0.2488 0.2198 0.2198 0.1449 0.1449 0.1539 0.1152 0.1123 0.1123 0.0982
0.0637 0.0637 0.0778 0.0778
free energy = 0.583390101680E+04 energy without entropy= 0.583442979516E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 46) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.9377470E-04 (-0.2244806E-05)
number of electron 97.9999967 magnetization
augmentation part 11.5867913 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9245
7.5511 4.1899 2.2841 2.2841 2.1323 1.5664 1.5664 1.2051 1.2051 1.2295
1.2295 0.6385 0.6385 0.7928 0.7928 0.7930 0.6295 0.6295 0.6074 0.6074
0.5463 0.5463 0.4464 0.4464 0.3883 0.3207 0.3207 0.2285 0.0329 0.1509
0.1509 0.0527 0.1122 0.1122 0.1267 0.0749 0.0749 0.0977 0.0890 0.0890
free energy = 0.583390092303E+04 energy without entropy= 0.583442907255E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 47) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.3709050E-04 (-0.2504060E-05)
number of electron 97.9999967 magnetization
augmentation part 11.5867541 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9388
7.7481 4.4650 2.4654 2.4654 1.8848 1.5717 1.5717 1.1953 1.1953 1.2213
1.2213 0.6299 0.6299 0.8385 0.8385 0.7958 0.7958 0.7299 0.6118 0.6118
0.5693 0.5693 0.5675 0.4457 0.4457 0.3296 0.3296 0.3526 0.2285 0.0327
0.1478 0.1478 0.0532 0.1394 0.0748 0.0748 0.1005 0.1005 0.0895 0.0895
0.1132
free energy = 0.583390088594E+04 energy without entropy= 0.583442903998E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 48) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.2917278E-04 (-0.2012603E-05)
number of electron 97.9999967 magnetization
augmentation part 11.5868313 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9699
7.9987 4.9117 2.4626 2.4626 1.9065 1.9065 1.5465 1.5465 1.1807 1.1807
1.1415 1.1415 0.6232 0.6232 0.8058 0.8058 0.8099 0.8099 0.6356 0.6356
0.6377 0.5913 0.5557 0.5557 0.4375 0.4375 0.3300 0.3300 0.3211 0.2310
0.0351 0.1556 0.1412 0.1412 0.0522 0.1077 0.1077 0.0743 0.0743 0.1044
0.0896 0.0896
free energy = 0.583390085677E+04 energy without entropy= 0.583442898376E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 49) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.7414201E-06 (-0.7176390E-06)
number of electron 97.9999967 magnetization
augmentation part 11.5868313 magnetization
free energy = 0.583390085602E+04 energy without entropy= 0.583442890389E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201 0.7089 0.6991
(the norm of the test charge is 1.0000)
1-110.8613 2 -82.1414 3 -42.5409 4 -41.3825 5 -39.8241
6 -41.2627 7 -42.6876 8 -41.7286 9 -40.9987 10 -38.3720
11 -40.4150 12 -44.3661 13 -41.3469 14 -41.9212 15 -43.5583
16 -42.1266 17 -39.8355 18 -39.7428 19 -43.5048 20 -41.2998
21 -41.3595 22 -40.3956 23 -42.1204 24 -40.0735 25 -39.8030
26 -42.5516 27 -39.7793 28 -39.4404 29 -93.7392 30 -88.3708
31 -89.2761 32 -94.4871 33 -60.7723 34 -92.1748 35 -61.3537
36 -59.2136 37 -60.9043 38 -61.6401 39 -61.4459 40 -85.6651
E-fermi : -4.5888 XC(G=0): -2.2749 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -33.5153 2.00000
2 -33.5081 2.00000
3 -33.1604 2.00000
4 -32.6327 2.00000
5 -27.0443 2.00000
6 -27.0386 2.00000
7 -26.4353 2.00000
8 -25.3786 2.00000
9 -25.3299 2.00000
10 -25.3195 2.00000
11 -25.2363 2.00000
12 -25.1358 2.00000
13 -23.1051 2.00000
14 -23.0187 2.00000
15 -22.5800 2.00000
16 -20.3140 2.00000
17 -15.6480 2.00000
18 -15.6177 2.00000
19 -14.7652 2.00000
20 -14.6588 2.00000
21 -14.4164 2.00000
22 -14.1551 2.00000
23 -13.0791 2.00000
24 -13.0705 2.00000
25 -11.6923 2.00000
26 -11.6036 2.00000
27 -11.5321 2.00000
28 -10.5668 2.00000
29 -10.3532 2.00000
30 -10.1921 2.00000
31 -9.9434 2.00000
32 -9.7834 2.00000
33 -9.5456 2.00000
34 -8.8292 2.00000
35 -8.6200 2.00000
36 -7.3926 2.00000
37 -6.9060 2.00000
38 -6.8752 2.00000
39 -6.3947 2.00000
40 -5.0066 2.01186
41 -4.8810 2.05869
42 -4.7761 2.03449
43 -4.7572 2.00007
44 -4.6822 1.70289
45 -4.6706 1.63216
46 -4.6206 1.26561
47 -4.6113 1.18937
48 -4.5884 0.99618
49 -4.5716 0.85464
50 -4.5647 0.79736
51 -4.5577 0.74042
52 -4.5385 0.58901
53 -4.5307 0.53043
54 -4.5227 0.47322
55 -4.5181 0.44101
56 -4.5105 0.39018
57 -4.4887 0.25907
58 -4.4453 0.06844
59 -4.4011 -0.03510
60 -3.5673 -0.00000
61 -3.1702 -0.00000
62 -2.0880 -0.00000
63 -1.7161 -0.00000
64 -1.4607 -0.00000
65 -1.2584 -0.00000
66 -0.8693 -0.00000
67 -0.7505 -0.00000
68 -0.5855 -0.00000
69 -0.3532 -0.00000
70 -0.2291 -0.00000
71 -0.0365 -0.00000
72 0.0428 -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
-24.923 -0.022 0.047 -0.045 -0.006 7.512 0.011 -0.023
-0.022 -24.914 -0.031 -0.040 0.040 0.011 7.507 0.015
0.047 -0.031 -24.971 -0.007 0.055 -0.023 0.015 7.534
-0.045 -0.040 -0.007 -25.006 -0.011 0.021 0.019 0.004
-0.006 0.040 0.055 -0.011 -24.924 0.003 -0.019 -0.026
7.512 0.011 -0.023 0.021 0.003 2.436 -0.002 0.008
0.011 7.507 0.015 0.019 -0.019 -0.002 2.438 -0.004
-0.023 0.015 7.534 0.004 -0.026 0.008 -0.004 2.427
0.021 0.019 0.004 7.551 0.006 -0.009 -0.008 -0.001
0.003 -0.019 -0.026 0.006 7.512 0.000 0.008 0.010
-0.002 -0.003 -0.002 0.001 -0.003 0.008 0.008 0.004
0.008 0.009 0.005 -0.000 0.010 -0.015 -0.015 -0.007
0.002 0.002 -0.002 -0.000 -0.004 0.008 0.009 0.007
-0.000 0.004 0.002 0.002 -0.000 -0.002 -0.013 0.007
0.004 -0.000 -0.001 0.002 0.002 -0.012 -0.002 -0.004
0.004 0.003 -0.004 0.000 -0.006 0.014 0.015 0.012
0.000 0.007 0.003 0.004 0.000 -0.003 -0.021 0.011
0.007 0.000 -0.002 0.003 0.004 -0.020 -0.003 -0.006
total augmentation occupancy for first ion, spin component: 1
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0.002 2.004 0.001 -0.001 0.002 0.007 0.014 0.002 -0.004 0.008 -0.009 -0.010 0.036 -0.035 -0.017 -0.012
0.001 0.001 2.003 0.000 0.001 0.004 0.002 0.008 0.001 0.006 -0.004 -0.004 0.044 -0.036 0.010 -0.022
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0.019 0.036 0.044 -0.018 0.085 0.184 0.219 0.168 -0.054 0.309 -0.253 -0.113 2.967 -0.781 -0.670 -0.797
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-0.003 -0.012 -0.022 0.008 -0.042 -0.057 -0.069 -0.043 0.025 -0.081 0.176 0.039 -0.797 0.276 0.231 0.254
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0.013 0.009 -0.009 0.000 0.022 0.051 0.032 0.004 -0.050 -0.009 -0.068 -0.022 0.233 -0.237 -0.402 -0.090
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 1177.08362 5186.87793 614.12730 1590.61005 -883.50973 -379.89252
Hartree 1807.03400 1170.99381 1879.08912 -48.81126 -234.63527 -107.43305
E(xc) -387.10265 -386.22483 -387.56731 -0.92037 -0.26578 -0.37039
Local -3044.67252 -1820.64830 -3219.01914 217.42572 488.99200 265.91154
n-local -116.62767 -115.49697 -111.85178 15.35699 -3.43074 1.89256
augment 189.57290 189.13955 186.52899 -0.14275 -1.38841 0.75861
Kinetic 1386.55276 1401.85155 1406.55704 -6.75168 11.23590 -1.71163
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1023.9482957 5638.6005999 379.9720965 1766.7667008 -623.0020304 -220.8448736
in kB 486.0879249 2676.7520160 180.3800531 838.7180905 -295.7510310 -104.8393037
external PRESSURE = 1114.4066647 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.700E+02 -.275E+03 0.107E+03 -.750E+02 0.279E+03 -.112E+03 0.411E+01 -.313E+01 0.404E+01 0.120E-01 -.732E-02 0.271E-01
0.154E+03 0.163E+02 -.106E+03 -.191E+03 -.117E+02 0.130E+03 0.425E+02 -.517E+01 -.278E+02 0.146E-01 -.181E-02 0.281E-02
0.135E+02 0.113E+02 -.544E+01 -.201E+02 -.242E+02 0.119E+02 0.318E+01 0.611E+01 -.308E+01 -.180E-02 0.489E-02 -.343E-02
0.433E+01 0.103E+02 -.119E+02 -.436E+01 -.106E+02 0.130E+02 0.117E+00 0.231E+00 -.151E+01 -.410E-03 -.186E-02 -.111E-02
0.217E+01 -.546E+01 -.630E+01 -.218E+01 0.543E+01 0.627E+01 -.104E-01 0.368E-01 -.422E-01 0.985E-04 0.166E-03 0.612E-03
-.169E+02 0.346E+02 0.474E+01 0.176E+02 -.357E+02 -.506E+01 -.186E+01 0.299E+01 0.880E+00 -.334E-02 0.314E-02 0.246E-02
-.546E+01 -.446E+02 -.217E+02 0.544E+01 0.459E+02 0.225E+02 -.402E-01 -.700E+00 -.278E+00 0.264E-03 0.265E-03 -.113E-02
0.868E+01 -.311E+01 0.179E+02 -.899E+01 0.500E+01 -.204E+02 0.579E+00 -.189E+01 0.224E+01 0.535E-05 -.206E-02 -.409E-03
0.278E+02 -.780E+01 0.114E+02 -.278E+02 0.784E+01 -.114E+02 0.275E+01 -.910E+00 0.762E+00 -.862E-02 0.320E-02 -.234E-02
0.880E+01 0.335E+02 0.146E+01 -.951E+01 -.350E+02 -.136E+01 0.203E+00 0.544E+00 -.264E-01 -.820E-04 -.107E-02 -.190E-02
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-.372E+02 0.480E+02 0.917E+01 0.419E+02 -.542E+02 -.966E+01 -.383E+01 0.484E+01 0.426E+00 -.239E-02 0.199E-02 0.233E-02
0.755E+01 0.118E+02 0.259E+01 -.962E+01 -.125E+02 -.305E+01 0.377E+01 0.137E+01 0.980E+00 0.618E-02 -.418E-02 -.467E-02
0.571E+00 0.151E+02 0.278E+01 -.593E-03 -.167E+02 -.137E+01 -.743E+00 0.166E+01 -.720E+00 -.494E-03 -.130E-02 -.320E-03
0.530E+01 0.563E+01 -.818E+01 -.107E+02 -.189E+02 0.125E+02 0.265E+01 0.641E+01 -.212E+01 0.655E-03 0.147E-02 -.242E-02
0.116E+02 0.895E+01 -.433E+01 -.175E+02 -.195E+02 0.947E+01 0.314E+01 0.561E+01 -.273E+01 0.479E-05 0.212E-02 -.230E-02
-.932E+00 -.617E+01 -.106E+01 0.931E+00 0.615E+01 0.105E+01 0.725E-02 -.257E-01 0.759E-02 -.101E-03 0.997E-04 -.780E-03
-.839E+00 0.927E+00 0.205E+01 0.945E+00 -.103E+01 -.202E+01 -.542E-02 0.778E-01 0.344E-02 -.236E-02 0.169E-02 0.239E-02
-.107E+02 -.332E+02 0.543E+01 0.161E+02 0.468E+02 -.965E+01 -.262E+01 -.670E+01 0.203E+01 0.477E-03 0.150E-02 -.207E-02
-.256E+02 -.259E+00 -.720E+01 0.277E+02 0.100E+01 0.783E+01 -.374E+01 -.126E+01 -.119E+01 0.523E-02 -.206E-02 -.214E-02
-.506E+02 -.111E+02 -.438E+02 0.517E+02 0.973E+01 0.449E+02 -.139E+01 -.630E+00 -.121E+01 -.255E-02 -.199E-02 -.909E-03
0.105E+02 0.767E+01 0.749E+01 -.946E+01 -.826E+01 -.657E+01 0.193E+01 -.860E+00 0.161E+01 0.408E-03 -.683E-02 -.217E-02
-.865E+01 -.273E+02 0.122E+02 0.146E+02 0.378E+02 -.174E+02 -.318E+01 -.562E+01 0.276E+01 0.934E-04 0.152E-02 -.178E-02
0.810E+01 0.196E+02 -.458E+01 -.697E+01 -.179E+02 0.374E+01 0.420E+00 0.893E+00 -.436E+00 0.860E-03 0.385E-03 -.296E-02
-.338E+01 -.829E+01 0.195E+01 0.216E+01 0.771E+01 -.160E+01 -.174E+00 -.131E+00 0.892E-01 -.459E-03 0.224E-04 -.153E-02
-.614E+01 -.269E+02 0.124E+02 0.127E+02 0.397E+02 -.188E+02 -.308E+01 -.613E+01 0.302E+01 -.710E-03 0.415E-02 -.263E-02
0.703E+00 -.193E+01 -.166E+01 -.678E+00 0.188E+01 0.165E+01 -.215E-03 -.834E-02 -.448E-02 0.106E-03 -.130E-02 0.733E-03
0.256E+02 -.325E+02 0.119E+02 -.272E+02 0.341E+02 -.125E+02 0.697E+00 -.745E+00 0.295E+00 0.125E-05 0.607E-03 0.698E-03
0.541E+01 0.498E+02 -.970E+01 -.477E+05 -.123E+06 0.155E+05 0.887E+01 0.223E+02 -.277E+01 0.209E-03 -.619E-02 -.136E-01
-.831E+02 0.212E+03 0.321E+03 0.228E+03 -.550E+03 -.944E+03 -.139E+02 0.312E+02 0.593E+02 0.952E-03 0.834E-02 0.530E-02
0.694E+02 -.140E+03 -.318E+03 -.213E+03 0.471E+03 0.930E+03 0.120E+02 -.249E+02 -.484E+02 0.142E-02 0.821E-02 0.145E-02
-.165E+03 0.143E+03 -.702E+02 0.114E+04 -.115E+04 0.466E+03 -.777E+02 0.805E+02 -.316E+02 0.108E-02 0.292E-02 0.494E-02
0.101E+02 0.250E+01 -.220E+02 -.176E+02 0.920E+01 0.256E+02 0.865E+01 -.136E+02 -.419E+01 -.344E-02 -.275E-02 0.382E-02
-.177E+02 -.172E+02 -.997E+00 0.477E+05 0.123E+06 -.155E+05 -.815E+01 -.216E+02 0.272E+01 0.277E-03 -.455E-02 -.108E-01
0.128E+02 0.815E+01 -.104E+02 -.126E+02 -.826E+01 0.105E+02 -.458E+00 0.197E+00 -.373E-01 -.118E-02 -.114E-02 0.371E-02
-.526E+02 0.153E+03 -.451E+02 0.512E+02 -.164E+03 0.449E+02 0.251E+01 0.118E+02 0.120E+01 0.258E-02 0.650E-02 0.695E-02
-.109E+02 0.118E+02 0.153E+02 0.231E+02 -.158E+02 -.121E+02 -.148E+02 0.487E+01 -.392E+01 0.227E-02 -.107E-02 0.279E-02
-.127E+03 0.722E+01 0.101E+03 0.131E+03 -.990E+00 -.107E+03 -.106E+02 -.414E+01 0.950E+01 -.209E-02 0.583E-03 0.976E-02
0.323E+01 -.899E+01 0.885E+01 -.658E+01 0.182E+02 -.127E+02 0.323E+01 -.111E+02 0.470E+01 0.735E-03 -.481E-04 -.771E-02
0.164E+03 -.191E+03 0.659E+02 -.112E+04 0.117E+04 -.453E+03 0.586E+02 -.600E+02 0.239E+02 0.814E-03 0.236E-02 0.364E-02
-----------------------------------------------------------------------------------------------
-.117E+02 -.133E+02 0.133E+02 0.523E-11 -.864E-11 0.307E-11 0.117E+02 0.133E+02 -.133E+02 0.225E-01 0.291E-02 0.123E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.73600 7.41664 7.85737 -0.866794 0.799633 -0.781072
12.88010 1.36732 8.08487 5.848191 -0.653898 -3.832240
3.40420 4.96585 3.52447 -3.452808 -6.759524 3.375117
2.41033 13.34370 3.65999 0.083258 -0.083319 -0.448673
2.20767 6.35068 10.20185 -0.024055 0.004697 -0.075377
2.52997 0.62655 10.00613 -1.158058 1.920352 0.554933
7.19687 4.79998 12.43910 -0.068108 0.648579 0.546824
2.32241 14.07704 1.96782 0.267979 -0.000283 -0.294394
11.12561 3.73839 3.62574 2.686002 -0.868537 0.790855
5.37131 15.19527 0.65549 -0.499742 -1.003590 0.072630
5.71307 14.37278 4.86544 -3.062840 1.369366 -2.516812
-0.40400 15.41694 7.31591 0.939161 -1.317463 -0.060717
6.41149 1.60421 4.04836 1.710572 0.618545 0.515416
2.48445 13.53678 2.63246 -0.174681 0.148916 0.694906
6.45867 5.13384 1.48399 -2.764791 -6.853083 2.194968
12.42002 5.89615 1.75394 -2.753973 -4.910083 2.406289
7.08683 9.25173 14.65473 0.005173 -0.046199 -0.003247
1.09142 4.68285 6.20032 0.097182 -0.024102 0.037025
6.67754 5.68106 1.31290 2.755716 6.844810 -2.196323
7.16323 1.86411 4.26466 -1.639381 -0.522152 -0.557096
9.02306 6.83478 9.09475 -0.317004 -1.965649 -0.102273
4.98711 14.71397 4.25652 2.977128 -1.457701 2.529122
12.70549 6.40381 1.50575 2.753814 4.902191 -2.405929
14.25885 2.76830 0.39235 1.544811 2.615244 -1.279533
2.21626 4.86609 14.21476 -1.391621 -0.708592 0.435142
3.65672 5.46013 3.27867 3.458808 6.761809 -3.387532
5.61007 11.99365 7.82529 0.024081 -0.057721 -0.012563
14.02482 9.27492 6.41258 -0.845108 0.880676 -0.339139
6.08385 2.07745 0.58134 -47712.689249-123178.327084 15495.696375
7.14734 3.11620 11.42003 131.509617 -307.204712 -563.950580
7.03196 3.38396 11.91346 -131.414971 306.599200 563.173978
0.29722 7.91613 6.94188 893.500009 -923.132883 363.773160
1.87925 1.67470 10.31568 1.144384 -1.895865 -0.593236
6.10054 2.12054 0.57592 47712.947576 123179.364010 -15495.579275
4.43099 2.61334 5.40022 -0.195221 0.083897 0.025695
8.28236 5.62206 8.54897 1.124415 1.205590 1.032811
12.35851 3.33582 3.97019 -2.610488 0.847377 -0.784413
13.95028 1.26585 7.37380 -6.759157 2.093084 3.857736
14.85547 4.28025 14.67209 -0.114920 -1.935015 0.869902
0.02076 8.20163 6.82932 -892.574909 922.019480 -363.382460
-----------------------------------------------------------------------------------
total drift: 0.035362 0.030287 0.032267
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = 5833.9008560241 eV
energy without entropy= 5834.4289038870 energy(sigma->0) = 5834.07687198
d Force = 0.1012795E+06[ 0.203E+06, 0.517E+02] d Energy =-0.5963051E+04 0.107E+06
d Force = 0.1007519E+06[ 0.202E+06,-0.428E+03] d Ewald =-0.6823466E+04 0.108E+06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.171E+10 g(Stress)= 0.000E+00
retain information from N= 2 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 0.0053
eigenvalue spectrum of G is 0.0106 0.0001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 1) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.5620097E+04 (-0.2522724E+03)
number of electron 97.9999979 magnetization
augmentation part 10.2763122 magnetization
free energy = 0.213803535099E+03 energy without entropy= 0.214381884417E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 2) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.4164536E+01 (-0.1270298E+02)
number of electron 97.9999984 magnetization
augmentation part 10.2823377 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7511
0.7511
free energy = 0.217968071372E+03 energy without entropy= 0.218049362051E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 3) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1108279E+02 (-0.7090593E+01)
number of electron 97.9999986 magnetization
augmentation part 10.2798484 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7106
0.7106 0.7106
free energy = 0.206885283834E+03 energy without entropy= 0.206852490718E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 4) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.4242401E+01 (-0.2314836E+02)
number of electron 97.9999983 magnetization
augmentation part 10.3917324 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9222
1.7981 0.7151 0.2533
free energy = 0.211127685109E+03 energy without entropy= 0.211214547596E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 5) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.8366497E+01 (-0.1650843E+02)
number of electron 97.9999981 magnetization
augmentation part 10.2622503 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0106
2.9627 0.3896 0.3896 0.3006
free energy = 0.202761188088E+03 energy without entropy= 0.202675727400E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 6) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1512520E+02 (-0.4872385E+01)
number of electron 97.9999994 magnetization
augmentation part 10.1110701 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8713
2.7535 0.6782 0.3388 0.3388 0.2474
free energy = 0.217886383360E+03 energy without entropy= 0.217888445904E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 7) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.4450948E+01 (-0.3912503E+01)
number of electron 97.9999978 magnetization
augmentation part 10.1685205 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7580
2.6872 0.7548 0.3374 0.3374 0.2428 0.1882
free energy = 0.222337330921E+03 energy without entropy= 0.222430915145E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 8) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1352947E+01 (-0.7053060E+01)
number of electron 97.9999984 magnetization
augmentation part 10.0264769 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6964
2.6397 0.8120 0.3540 0.3540 0.2946 0.2946 0.1263
free energy = 0.223690277552E+03 energy without entropy= 0.223778555390E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 9) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.7689370E+00 (-0.1618492E+01)
number of electron 97.9999991 magnetization
augmentation part 10.1601511 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6542
2.5881 0.8580 0.3611 0.3611 0.4494 0.3773 0.1304 0.1087
free energy = 0.224459214551E+03 energy without entropy= 0.224398530809E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 10) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1607065E+01 (-0.1394213E+01)
number of electron 97.9999993 magnetization
augmentation part 10.2991642 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6135
2.5528 0.9918 0.4878 0.3766 0.3766 0.3039 0.1677 0.1677 0.0971
free energy = 0.226066279134E+03 energy without entropy= 0.226278948902E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 11) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.3582231E-01 (-0.2364480E+01)
number of electron 97.9999992 magnetization
augmentation part 10.2521827 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5859
2.5598 0.8859 0.8859 0.3528 0.3528 0.2716 0.1504 0.1504 0.1443 0.1053
free energy = 0.226102101447E+03 energy without entropy= 0.226183388330E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 12) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.6265593E+00 (-0.5715943E+00)
number of electron 97.9999983 magnetization
augmentation part 10.1991911 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5394
2.5660 0.8864 0.8864 0.3484 0.3484 0.2636 0.1713 0.1713 0.1157 0.1157
0.0604
free energy = 0.226728660751E+03 energy without entropy= 0.226831958071E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 13) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1262325E+01 (-0.1608556E-01)
number of electron 97.9999987 magnetization
augmentation part 10.1521274 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5177
2.5812 0.9139 0.9139 0.3293 0.3293 0.2674 0.2436 0.2436 0.1133 0.1133
0.0817 0.0817
free energy = 0.227990985416E+03 energy without entropy= 0.228339083102E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 14) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1547958E+00 (-0.5249879E-01)
number of electron 97.9999985 magnetization
augmentation part 10.2399801 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5103
2.6010 0.9173 0.9173 0.3232 0.3232 0.3705 0.3123 0.3123 0.1691 0.1148
0.1148 0.0942 0.0639
free energy = 0.228145781233E+03 energy without entropy= 0.228735995822E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 15) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.7463747E-01 (-0.1440266E+00)
number of electron 97.9999987 magnetization
augmentation part 10.1809249 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5017
2.5775 0.9104 0.9104 0.5726 0.3447 0.3447 0.3392 0.3392 0.2031 0.1196
0.1196 0.0987 0.0823 0.0612
free energy = 0.228071143759E+03 energy without entropy= 0.228415419560E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 16) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.4799604E-01 (-0.1029334E+00)
number of electron 97.9999985 magnetization
augmentation part 10.2534363 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5325
2.4834 1.2121 1.0254 1.0254 0.4276 0.3474 0.3474 0.2524 0.2524 0.1600
0.1184 0.1184 0.0885 0.0690 0.0600
free energy = 0.228119139795E+03 energy without entropy= 0.228686543508E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 17) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.3099176E+00 (-0.1692255E+00)
number of electron 97.9999991 magnetization
augmentation part 10.1284040 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5249
2.5041 1.2010 1.1733 1.1733 0.4137 0.3492 0.3492 0.2510 0.2510 0.1754
0.1158 0.1158 0.0994 0.0994 0.0669 0.0595
free energy = 0.227809222235E+03 energy without entropy= 0.227969197677E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 18) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1781992E+00 (-0.7549501E-01)
number of electron 97.9999985 magnetization
augmentation part 10.0803520 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5377
2.5642 1.2988 1.1325 1.1325 0.7891 0.3437 0.3437 0.2915 0.2915 0.2353
0.1633 0.1203 0.1203 0.0977 0.0899 0.0660 0.0601
free energy = 0.227987421456E+03 energy without entropy= 0.228259496419E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 19) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1685692E+00 (-0.1443947E+00)
number of electron 97.9999984 magnetization
augmentation part 10.2389052 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5367
2.6146 1.5069 1.5069 0.8115 0.8115 0.3392 0.3392 0.3012 0.3012 0.2406
0.1747 0.1601 0.1201 0.1201 0.0934 0.0934 0.0656 0.0603
free energy = 0.228155990618E+03 energy without entropy= 0.228631453450E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 20) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1020034E+00 (-0.5425834E-01)
number of electron 97.9999986 magnetization
augmentation part 10.1660108 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5371
2.5755 1.6476 1.6476 1.0039 0.5647 0.3897 0.3897 0.3474 0.3474 0.2931
0.2207 0.1634 0.1196 0.1196 0.0935 0.0935 0.0659 0.0610 0.0610
free energy = 0.228257994029E+03 energy without entropy= 0.228655428539E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 21) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.3829065E-02 (-0.7969236E-01)
number of electron 97.9999986 magnetization
augmentation part 10.1204367 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5107
2.5750 1.6478 1.6478 1.0036 0.5645 0.3892 0.3892 0.3476 0.3476 0.2938
0.2205 0.1634 0.1197 0.1197 0.0936 0.0936 0.0089 0.0659 0.0613 0.0613
free energy = 0.228254164964E+03 energy without entropy= 0.228607050701E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 22) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.3071277E-01 (-0.3974910E-02)
number of electron 97.9999986 magnetization
augmentation part 10.1457920 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5301
2.5399 1.6858 1.6858 1.0808 0.5230 0.5230 0.4877 0.3347 0.3347 0.3228
0.3228 0.2906 0.2176 0.1631 0.1199 0.1199 0.0940 0.0940 0.0607 0.0654
0.0669
free energy = 0.228284877734E+03 energy without entropy= 0.228689305390E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 23) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1206720E-01 (-0.2791212E-02)
number of electron 97.9999987 magnetization
augmentation part 10.1461879 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5893
2.5996 2.2584 2.2584 0.9206 0.8221 0.8221 0.5499 0.3419 0.3419 0.3263
0.3263 0.3006 0.2105 0.1638 0.1199 0.1199 0.0938 0.0938 0.1016 0.0606
0.0654 0.0670
free energy = 0.228272810532E+03 energy without entropy= 0.228673840435E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 24) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.3268819E-01 (-0.2441884E-01)
number of electron 97.9999985 magnetization
augmentation part 10.1654147 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6050
2.7333 2.3579 2.3579 0.9869 0.8831 0.8831 0.7014 0.3436 0.3436 0.3330
0.3330 0.3342 0.2377 0.2128 0.1626 0.1199 0.1199 0.0943 0.0943 0.0901
0.0607 0.0654 0.0670
free energy = 0.228305498724E+03 energy without entropy= 0.228703524480E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 25) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2330631E-01 (-0.8805890E-02)
number of electron 97.9999985 magnetization
augmentation part 10.1615026 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6017
2.8089 2.1983 2.1983 1.0009 1.0009 0.8957 0.8957 0.3431 0.3431 0.3915
0.3915 0.3096 0.3096 0.2660 0.2110 0.1629 0.1199 0.1199 0.0945 0.0945
0.0918 0.0607 0.0654 0.0670
free energy = 0.228328805035E+03 energy without entropy= 0.228748172099E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 26) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.3154094E-02 (-0.2107464E-01)
number of electron 97.9999985 magnetization
augmentation part 10.2047597 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6222
2.7452 2.7452 2.3053 1.0328 1.0328 0.9858 0.5949 0.5949 0.5750 0.3426
0.3426 0.3199 0.3199 0.2977 0.2298 0.2133 0.1627 0.1199 0.1199 0.0945
0.0945 0.0915 0.0607 0.0654 0.0670
free energy = 0.228331959129E+03 energy without entropy= 0.228819756492E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 27) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1878992E-01 (-0.1416612E-01)
number of electron 97.9999985 magnetization
augmentation part 10.2051554 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5841
2.5834 2.1133 2.1133 0.9961 0.9961 0.8482 0.8482 0.6643 0.6643 0.4559
0.3430 0.3430 0.3148 0.3148 0.2707 0.2283 0.2133 0.1627 0.1199 0.1199
0.0945 0.0945 0.0914 0.0607 0.0654 0.0670
free energy = 0.228350749052E+03 energy without entropy= 0.228895298834E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 28) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2024706E-01 (-0.1144088E-01)
number of electron 97.9999984 magnetization
augmentation part 10.2291169 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5895
2.5718 2.1624 2.1624 1.1490 0.8796 0.8796 0.8666 0.8666 0.7037 0.4637
0.3430 0.3430 0.3630 0.3217 0.3217 0.2540 0.2121 0.1777 0.1625 0.1199
0.1199 0.0945 0.0945 0.0914 0.0607 0.0654 0.0670
free energy = 0.228330501997E+03 energy without entropy= 0.228896750939E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 29) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1661965E-01 (-0.5568188E-02)
number of electron 97.9999985 magnetization
augmentation part 10.2135105 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6279
2.8510 2.5947 1.7713 1.3352 1.3352 1.2229 0.7725 0.7725 0.6091 0.6091
0.3430 0.3430 0.4501 0.3970 0.3198 0.3198 0.2552 0.2123 0.1919 0.1626
0.1199 0.1199 0.0945 0.0945 0.0914 0.0607 0.0654 0.0670
free energy = 0.228347121650E+03 energy without entropy= 0.228888377380E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 30) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.7904724E-03 (-0.4834345E-02)
number of electron 97.9999984 magnetization
augmentation part 10.1936924 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6499
3.4216 2.6231 1.8020 1.3936 1.3936 1.0744 0.8950 0.8950 0.5690 0.5690
0.5116 0.5116 0.3430 0.3430 0.3190 0.3190 0.3306 0.2517 0.2130 0.1914
0.1626 0.1199 0.1199 0.0945 0.0945 0.0914 0.0607 0.0654 0.0670
free energy = 0.228346331178E+03 energy without entropy= 0.228871939469E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 31) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1591512E-03 (-0.1348082E-02)
number of electron 97.9999985 magnetization
augmentation part 10.2060417 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6908
3.7599 2.4574 2.4574 1.7806 1.1468 1.0539 1.0539 0.8216 0.8216 0.5699
0.5699 0.5232 0.5232 0.3430 0.3430 0.3193 0.3193 0.3303 0.2513 0.2130
0.1908 0.1626 0.1199 0.1199 0.0945 0.0945 0.0914 0.0607 0.0654 0.0670
free energy = 0.228346490329E+03 energy without entropy= 0.228887326581E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 32) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.2306295E-02 (-0.5380081E-03)
number of electron 97.9999985 magnetization
augmentation part 10.2112995 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7149
4.3138 2.4335 2.4335 1.5005 1.5005 1.1734 1.1734 0.8324 0.8324 0.5674
0.5674 0.6324 0.5066 0.5066 0.3430 0.3430 0.3192 0.3192 0.3333 0.2514
0.2129 0.1909 0.1626 0.1199 0.1199 0.0945 0.0945 0.0914 0.0607 0.0654
0.0670
free energy = 0.228344184034E+03 energy without entropy= 0.228890560842E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 33) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1286445E-02 (-0.4824733E-03)
number of electron 97.9999985 magnetization
augmentation part 10.2077389 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7614
5.1656 2.4543 2.4543 1.9505 1.4244 1.4244 1.1677 0.8572 0.8572 0.5805
0.5805 0.6134 0.6134 0.5545 0.4775 0.3430 0.3430 0.3193 0.3193 0.3342
0.2514 0.2129 0.1909 0.1626 0.1199 0.1199 0.0945 0.0945 0.0914 0.0607
0.0654 0.0670
free energy = 0.228345470478E+03 energy without entropy= 0.228887660911E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 34) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.3988853E-03 (-0.8749153E-03)
number of electron 97.9999984 magnetization
augmentation part 10.2018001 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7942
5.7441 2.4774 2.4774 2.2168 1.6737 1.1917 1.1917 1.0330 0.8182 0.8182
0.5699 0.5699 0.6344 0.6344 0.3430 0.3430 0.5063 0.4620 0.3193 0.3193
0.3327 0.2514 0.2129 0.1909 0.1626 0.1199 0.1199 0.0945 0.0945 0.0914
0.0607 0.0654 0.0670
free energy = 0.228345869364E+03 energy without entropy= 0.228879890093E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 35) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.1141559E-03 (-0.4887861E-03)
number of electron 97.9999985 magnetization
augmentation part 10.1989979 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8238
6.3099 2.6141 2.6141 2.0862 1.6832 1.6832 1.0798 0.9313 0.9313 0.8251
0.8251 0.5753 0.5753 0.5602 0.5602 0.3430 0.3430 0.5073 0.4603 0.3193
0.3193 0.3326 0.2514 0.2129 0.1909 0.1626 0.1199 0.1199 0.0945 0.0945
0.0914 0.0607 0.0654 0.0670
free energy = 0.228345755208E+03 energy without entropy= 0.228871015196E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 36) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.4012998E-03 (-0.6982094E-04)
number of electron 97.9999985 magnetization
augmentation part 10.1994834 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8645
6.5792 2.9438 2.9438 2.1347 2.1347 1.3393 1.3393 1.0018 1.0018 0.8096
0.8096 0.7028 0.7028 0.5727 0.5727 0.5261 0.5261 0.3430 0.3430 0.4278
0.3193 0.3193 0.3325 0.2514 0.2129 0.1909 0.1626 0.1199 0.1199 0.0945
0.0945 0.0914 0.0607 0.0654 0.0670
free energy = 0.228345353908E+03 energy without entropy= 0.228872587202E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 37) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.3400470E-03 (-0.3498057E-04)
number of electron 97.9999985 magnetization
augmentation part 10.2006595 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9036
7.6844 3.1376 2.5142 2.2510 2.2510 1.5502 1.5502 0.9933 0.8276 0.8276
0.8452 0.8452 0.7816 0.5736 0.5736 0.5796 0.5796 0.5365 0.3430 0.3430
0.4378 0.3193 0.3193 0.3326 0.2514 0.2129 0.1909 0.1626 0.1199 0.1199
0.0945 0.0945 0.0914 0.0607 0.0654 0.0670
free energy = 0.228345013861E+03 energy without entropy= 0.228872472616E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 38) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.6947925E-04 (-0.5516074E-04)
number of electron 97.9999985 magnetization
augmentation part 10.1991258 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9004
7.8423 3.0305 2.3806 2.2769 2.2769 1.5189 1.5189 1.1249 0.9559 0.9559
0.8027 0.8027 0.7183 0.7183 0.5736 0.5736 0.5493 0.5493 0.5161 0.3430
0.3430 0.4394 0.3193 0.3193 0.3326 0.2514 0.2129 0.1909 0.1626 0.1199
0.1199 0.0945 0.0945 0.0914 0.0607 0.0654 0.0670
free energy = 0.228345083340E+03 energy without entropy= 0.228871158027E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 39) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.1196356E-03 (-0.4342048E-05)
number of electron 97.9999985 magnetization
augmentation part 10.1996936 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9476
8.2901 3.2389 2.5502 2.4936 2.4936 1.7018 1.7018 1.1521 1.1521 0.8208
0.8208 0.8346 0.8346 0.7670 0.7670 0.5739 0.5739 0.5527 0.5527 0.5108
0.3430 0.3430 0.4390 0.3193 0.3193 0.3326 0.2514 0.2129 0.1909 0.1626
0.1199 0.1199 0.0945 0.0945 0.0914 0.0607 0.0654 0.0670
free energy = 0.228344963705E+03 energy without entropy= 0.228871622236E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 40) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.8568357E-04 (-0.2911252E-05)
number of electron 97.9999985 magnetization
augmentation part 10.2001584 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9974
9.0101 3.8957 2.6015 2.6015 2.6031 1.8322 1.8322 1.2397 1.2397 0.9168
0.9168 0.8202 0.8202 0.7503 0.7503 0.5739 0.5739 0.6601 0.5590 0.5590
0.5148 0.3430 0.3430 0.4393 0.3193 0.3193 0.3326 0.2514 0.2129 0.1909
0.1626 0.1199 0.1199 0.0945 0.0945 0.0914 0.0607 0.0654 0.0670
free energy = 0.228344878021E+03 energy without entropy= 0.228872518406E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 41) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.3438169E-04 (-0.7742228E-05)
number of electron 97.9999985 magnetization
augmentation part 10.1994073 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0112
9.2110 4.1872 2.7230 2.7230 2.6015 1.7656 1.7656 1.3096 1.3096 0.9572
0.9572 0.8211 0.8211 0.7463 0.7463 0.7027 0.7027 0.5740 0.5740 0.5547
0.5547 0.5142 0.3430 0.3430 0.4392 0.3193 0.3193 0.3326 0.2514 0.2129
0.1909 0.1626 0.1199 0.1199 0.0945 0.0945 0.0914 0.0607 0.0654 0.0670
free energy = 0.228344843639E+03 energy without entropy= 0.228871458090E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 42) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.2393193E-04 (-0.1634217E-05)
number of electron 97.9999985 magnetization
augmentation part 10.1993877 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0313
9.2529 4.4946 2.8486 2.8486 2.6560 1.7703 1.7703 1.4421 1.4421 1.0701
1.0701 0.8200 0.8200 0.7759 0.7759 0.7210 0.7210 0.5740 0.5740 0.5841
0.5532 0.5532 0.5196 0.3430 0.3430 0.4388 0.3193 0.3193 0.3326 0.2514
0.2129 0.1909 0.1626 0.1199 0.1199 0.0945 0.0945 0.0914 0.0607 0.0654
0.0670
free energy = 0.228344819707E+03 energy without entropy= 0.228871137722E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 43) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) :-0.1259110E-04 (-0.6575465E-06)
number of electron 97.9999985 magnetization
augmentation part 10.1993884 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0525
9.3798 4.9923 2.8299 2.8299 2.6458 1.8797 1.8797 1.4142 1.4142 1.1223
1.1223 0.9429 0.8255 0.8255 0.8314 0.8314 0.7024 0.7024 0.5740 0.5740
0.6244 0.5582 0.5582 0.5177 0.3430 0.3430 0.4390 0.3193 0.3193 0.3326
0.2514 0.2129 0.1909 0.1626 0.1199 0.1199 0.0945 0.0945 0.0914 0.0607
0.0654 0.0670
free energy = 0.228344807116E+03 energy without entropy= 0.228871409694E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 44) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.9302603E-05 (-0.3154304E-06)
number of electron 97.9999985 magnetization
augmentation part 10.1993884 magnetization
free energy = 0.228344797814E+03 energy without entropy= 0.228871265895E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201 0.7089 0.6991
(the norm of the test charge is 1.0000)
1-111.0078 2 -82.2799 3 -42.2061 4 -41.3345 5 -39.9544
6 -41.4089 7 -43.3214 8 -41.7240 9 -41.0847 10 -43.8704
11 -40.5757 12 -44.5085 13 -40.7946 14 -42.0202 15 -41.9635
16 -42.1085 17 -40.0317 18 -39.8424 19 -41.9523 20 -40.7511
21 -41.4903 22 -40.5476 23 -42.1047 24 -40.1773 25 -39.9620
26 -42.2097 27 -39.9191 28 -39.6042 29 -74.5614 30 -88.8722
31 -89.8240 32 -95.6591 33 -60.9269 34 -61.3560 35 -61.6246
36 -59.3619 37 -61.0920 38 -61.7827 39 -61.5850 40 -87.1262
E-fermi : -4.7275 XC(G=0): -2.2776 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -32.5899 2.00000
2 -28.2846 2.00000
3 -28.2790 2.00000
4 -26.5671 2.00000
5 -25.5239 2.00000
6 -25.4763 2.00000
7 -25.4648 2.00000
8 -25.3822 2.00000
9 -25.2832 2.00000
10 -23.4717 2.00000
11 -23.3838 2.00000
12 -23.1351 2.00000
13 -20.1576 2.00000
14 -16.6418 2.00000
15 -15.7544 2.00000
16 -14.9063 2.00000
17 -14.8116 2.00000
18 -14.5625 2.00000
19 -14.2814 2.00000
20 -14.2222 2.00000
21 -13.2286 2.00000
22 -13.1779 2.00000
23 -11.8223 2.00000
24 -11.6595 2.00000
25 -10.3351 2.00000
26 -10.2634 2.00000
27 -10.1616 2.00000
28 -10.0725 2.00000
29 -9.7725 2.00000
30 -9.7312 2.00000
31 -9.6787 2.00000
32 -9.3180 2.00000
33 -8.9647 2.00000
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57 -4.6271 0.25793
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60 -3.5788 -0.00000
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63 -2.9751 -0.00000
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68 -0.6567 -0.00000
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70 -0.4113 -0.00000
71 -0.2067 -0.00000
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--------------------------------------------------------------------------------------------------------
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
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 417.44927 65.53462 547.19494 -416.17799 -222.14623 -122.59583
Hartree 1718.06625 1109.99408 1803.97126 -29.94876 -232.79813 -108.34985
E(xc) -374.54626 -372.82093 -375.13409 -0.53571 -0.31779 -0.39694
Local -2977.36234 -1917.74515 -3147.74884 138.58321 491.65576 270.73567
n-local -84.85612 -83.82570 -79.47689 15.46434 -3.52195 1.90249
augment 199.02596 198.08633 196.01122 -0.63550 -1.27684 0.86339
Kinetic 1336.69264 1320.73061 1357.36516 -19.98192 13.88903 0.07798
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 246.5772745 332.0617300 314.2906281 -313.2323198 45.4838558 42.2368961
in kB 117.0549687 157.6360817 149.1997984 -148.6973991 21.5920601 20.0506659
external PRESSURE = 141.2969496 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.701E+02 -.275E+03 0.107E+03 -.751E+02 0.279E+03 -.112E+03 0.409E+01 -.315E+01 0.400E+01 0.233E-02 -.401E-02 0.557E-02
0.154E+03 0.163E+02 -.106E+03 -.191E+03 -.118E+02 0.130E+03 0.426E+02 -.515E+01 -.279E+02 -.373E-03 -.169E-02 0.455E-03
0.136E+02 0.115E+02 -.550E+01 -.202E+02 -.244E+02 0.119E+02 0.314E+01 0.613E+01 -.303E+01 -.215E-03 0.853E-03 -.477E-03
0.437E+01 0.102E+02 -.118E+02 -.439E+01 -.105E+02 0.130E+02 0.139E+00 0.218E+00 -.148E+01 -.122E-03 -.221E-03 -.104E-02
0.218E+01 -.544E+01 -.628E+01 -.220E+01 0.541E+01 0.625E+01 -.158E-01 0.425E-01 -.519E-01 0.870E-04 0.552E-03 0.246E-04
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0.857E+01 -.325E+01 0.179E+02 -.909E+01 0.506E+01 -.203E+02 0.627E+00 -.189E+01 0.220E+01 0.785E-04 -.118E-02 0.133E-02
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0.138E+02 0.469E+02 0.232E+01 -.136E+02 -.463E+02 -.223E+01 0.121E+01 0.323E+01 0.354E-01 -.550E-03 -.489E-03 0.182E-03
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0.768E+01 0.118E+02 0.313E+01 -.966E+01 -.124E+02 -.370E+01 0.375E+01 0.132E+01 0.110E+01 0.573E-03 -.723E-03 -.550E-03
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0.804E+01 0.197E+02 -.459E+01 -.691E+01 -.179E+02 0.374E+01 0.432E+00 0.898E+00 -.439E+00 0.351E-03 -.369E-04 -.388E-03
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0.702E+00 -.197E+01 -.166E+01 -.677E+00 0.192E+01 0.166E+01 -.282E-02 -.981E-02 -.302E-02 -.466E-04 -.383E-03 -.151E-03
0.253E+02 -.321E+02 0.117E+02 -.271E+02 0.341E+02 -.125E+02 0.634E+00 -.673E+00 0.270E+00 0.304E-03 0.117E-03 0.230E-04
-.435E+02 -.798E+02 -.173E+01 0.504E+02 0.978E+02 -.258E+00 -.117E+02 -.306E+02 0.353E+01 -.281E-03 0.459E-03 -.128E-02
-.825E+02 0.212E+03 0.321E+03 0.234E+03 -.565E+03 -.970E+03 -.143E+02 0.312E+02 0.600E+02 0.994E-03 0.259E-02 -.810E-04
0.702E+02 -.138E+03 -.317E+03 -.219E+03 0.483E+03 0.954E+03 0.122E+02 -.235E+02 -.487E+02 0.980E-03 0.251E-02 -.607E-03
-.164E+03 0.141E+03 -.696E+02 0.123E+04 -.124E+04 0.502E+03 -.841E+02 0.871E+02 -.342E+02 -.137E-02 0.452E-02 -.395E-03
0.992E+01 0.257E+01 -.221E+02 -.175E+02 0.917E+01 0.257E+02 0.868E+01 -.136E+02 -.418E+01 -.430E-03 0.444E-03 0.605E-03
0.356E+02 0.123E+03 -.137E+02 -.334E+02 -.117E+03 0.132E+02 0.125E+01 0.313E+01 -.122E+01 -.118E-02 -.151E-02 -.303E-03
0.126E+02 0.839E+01 -.986E+01 -.124E+02 -.847E+01 0.989E+01 -.354E+00 0.163E+00 0.531E-02 -.416E-04 -.579E-03 -.437E-03
-.526E+02 0.154E+03 -.449E+02 0.512E+02 -.164E+03 0.448E+02 0.254E+01 0.118E+02 0.123E+01 -.376E-04 0.219E-02 0.851E-03
-.110E+02 0.120E+02 0.152E+02 0.232E+02 -.160E+02 -.121E+02 -.148E+02 0.489E+01 -.391E+01 0.756E-03 -.111E-03 0.287E-03
-.127E+03 0.718E+01 0.101E+03 0.131E+03 -.992E+00 -.107E+03 -.106E+02 -.410E+01 0.948E+01 -.618E-03 -.161E-02 0.167E-03
0.273E+01 -.860E+01 0.878E+01 -.632E+01 0.180E+02 -.126E+02 0.351E+01 -.113E+02 0.472E+01 0.611E-03 0.116E-02 -.828E-03
0.161E+03 -.188E+03 0.645E+02 -.120E+04 0.126E+04 -.489E+03 0.674E+02 -.692E+02 0.275E+02 -.838E-03 0.323E-02 -.368E-03
-----------------------------------------------------------------------------------------------
-.417E+01 0.132E+02 0.923E+01 -.227E-12 0.000E+00 -.114E-12 0.420E+01 -.132E+02 -.920E+01 -.321E-02 0.573E-02 -.144E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.73600 7.41664 7.85737 -0.872718 0.801186 -0.801961
12.87999 1.36733 8.08494 5.889719 -0.648826 -3.863547
3.40422 4.96589 3.52445 -3.458800 -6.749710 3.373464
2.41033 13.34370 3.65999 0.120410 -0.150823 -0.240450
2.20767 6.35068 10.20185 -0.030212 0.008567 -0.085940
2.52998 0.62654 10.00613 -1.152508 1.920020 0.558208
7.19687 4.79997 12.43910 -0.261943 -0.192775 0.455671
2.32241 14.07704 1.96782 0.104018 -0.081028 -0.293479
11.12559 3.73839 3.62574 2.741013 -0.889953 0.802667
5.37131 15.19528 0.65549 1.405301 3.845043 0.124614
5.71308 14.37277 4.86545 -3.064467 1.367159 -2.543908
-0.40400 15.41694 7.31591 0.942252 -1.312051 -0.070175
6.41148 1.60420 4.04836 1.757280 0.664043 0.529880
2.48445 13.53678 2.63246 -0.211949 0.242656 0.532021
6.45869 5.13388 1.48397 -2.734208 -6.824187 2.140655
12.42003 5.89618 1.75393 -2.760187 -4.913681 2.404753
7.08683 9.25173 14.65473 0.001355 -0.016047 -0.008866
1.09142 4.68285 6.20032 0.088112 -0.016783 0.051120
6.67752 5.68102 1.31291 2.739264 6.917621 -2.115603
7.16324 1.86412 4.26466 -1.702205 -0.547033 -0.515706
9.02307 6.83479 9.09475 -0.313091 -1.968607 -0.093020
4.98709 14.71398 4.25651 2.975432 -1.462682 2.570869
12.70548 6.40379 1.50577 2.761211 4.905511 -2.404603
14.25884 2.76828 0.39236 1.570745 2.624973 -1.287827
2.21627 4.86609 14.21476 -1.497832 -0.725546 0.435115
3.65670 5.46009 3.27869 3.462455 6.753995 -3.381983
5.61007 11.99365 7.82529 0.021387 -0.058695 -0.011290
14.02482 9.27492 6.41258 -1.200293 1.273737 -0.486189
6.35689 2.78236 0.49266 -4.836122 -12.583847 1.540392
7.14658 3.11796 11.42326 137.096988 -321.513404 -588.582912
7.03271 3.38221 11.91024 -136.830262 321.778891 588.041618
0.29210 7.92141 6.93979 977.001276 -1009.345966 397.768866
1.87925 1.67471 10.31569 1.136081 -1.892682 -0.598745
5.82749 1.41562 0.66459 3.422816 8.625263 -1.751336
4.43099 2.61334 5.40022 -0.171213 0.084275 0.032447
8.28236 5.62206 8.54897 1.128106 1.208165 1.048119
12.35852 3.33582 3.97019 -2.668658 0.868589 -0.795648
13.95039 1.26583 7.37373 -6.802377 2.085605 3.895447
14.85547 4.28026 14.67208 -0.085413 -1.906100 0.855402
0.02587 8.19636 6.83140 -975.710763 1007.825125 -397.228139
-----------------------------------------------------------------------------------
total drift: 0.028097 0.015909 0.030222
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = 228.3447978137 eV
energy without entropy= 228.8712658948 energy(sigma->0) = 228.52028717
d Force =-0.1012670E+06[-0.449E+02,-0.202E+06] d Energy = 0.5605556E+04-0.107E+06
d Force =-0.1012241E+06[ 0.140E+03,-0.203E+06] d Ewald = 0.5947911E+04-0.107E+06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.251E+06 g(Stress)= 0.000E+00
retain information from N= 1 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 0.0001
eigenvalue spectrum of G is 0.0001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 1) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.2198356E+03 (-0.9254496E+03)
number of electron 98.0000021 magnetization
augmentation part 9.1103598 magnetization
free energy = 0.850917299170E+01 energy without entropy= 0.864369239503E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 2) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.1313367E+03 (-0.2290978E+03)
number of electron 97.9999995 magnetization
augmentation part 9.9183175 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1146
2.1146
free energy = -0.122827499834E+03 energy without entropy= -0.122852207642E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 3) ---------------------------------------
eigenvalue-minimisations : 270
total energy-change (2. order) :-0.2738052E+02 (-0.2529735E+03)
number of electron 98.0000018 magnetization
augmentation part 9.1336066 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4729
2.3936 0.5523
free energy = -0.150208017910E+03 energy without entropy= -0.150219798758E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 4) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1018202E+03 (-0.4019912E+02)
number of electron 98.0000015 magnetization
augmentation part 8.8126939 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0653
2.3424 0.4267 0.4267
free energy = -0.483877917012E+02 energy without entropy= -0.484079000253E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 5) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.2093289E+02 (-0.1118722E+02)
number of electron 98.0000016 magnetization
augmentation part 9.0857696 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8303
2.3292 0.4410 0.4410 0.1100
free energy = -0.274548979183E+02 energy without entropy= -0.274278269897E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 6) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.5698108E+01 (-0.5923156E+01)
number of electron 97.9999994 magnetization
augmentation part 9.4744809 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6773
2.3346 0.4399 0.4399 0.1235 0.0489
free energy = -0.217567899417E+02 energy without entropy= -0.216456403918E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 7) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.2335108E+01 (-0.3104219E+00)
number of electron 97.9999998 magnetization
augmentation part 9.4383201 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6441
2.3269 0.4137 0.4137 0.2881 0.2881 0.1342
free energy = -0.194216818675E+02 energy without entropy= -0.193554243061E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 8) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1288634E+01 (-0.7771228E+00)
number of electron 97.9999996 magnetization
augmentation part 9.3802865 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6741
2.3556 0.5662 0.5662 0.4965 0.4965 0.1191 0.1191
free energy = -0.181330482723E+02 energy without entropy= -0.182616557845E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 9) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1347514E+02 (-0.2033965E+02)
number of electron 98.0000001 magnetization
augmentation part 9.8495944 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6592
2.3857 0.8087 0.8087 0.4206 0.3082 0.3082 0.1167 0.1167
free energy = -0.316081883019E+02 energy without entropy= -0.317636863367E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 10) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1553536E+00 (-0.1790283E+02)
number of electron 98.0000015 magnetization
augmentation part 9.3814088 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6598
2.3903 0.9531 0.9531 0.6649 0.2767 0.2767 0.1942 0.1147 0.1147
free energy = -0.317635419224E+02 energy without entropy= -0.316659093883E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 11) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.4232512E+01 (-0.3892127E+01)
number of electron 98.0000013 magnetization
augmentation part 9.2696496 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6497
2.4555 1.0492 1.0492 0.6924 0.2937 0.2937 0.2164 0.2164 0.1150 0.1150
free energy = -0.275310295137E+02 energy without entropy= -0.275232958042E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 12) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1211752E+01 (-0.4715107E+01)
number of electron 98.0000014 magnetization
augmentation part 8.9215500 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6294
2.5375 1.0940 1.0940 0.6159 0.3152 0.3152 0.3454 0.1888 0.1888 0.1145
0.1145
free energy = -0.263192771554E+02 energy without entropy= -0.263408829904E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 13) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.8586125E+00 (-0.9403072E+01)
number of electron 98.0000015 magnetization
augmentation part 9.1240514 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6033
2.5548 1.0865 1.0865 0.5489 0.3694 0.3694 0.3359 0.3359 0.1618 0.1618
0.1145 0.1145
free energy = -0.271778896780E+02 energy without entropy= -0.270743974795E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 14) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.9710917E+01 (-0.8143654E+00)
number of electron 98.0000014 magnetization
augmentation part 9.2781362 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5911
2.5439 1.1094 1.1094 0.5414 0.4781 0.4781 0.3287 0.2612 0.2612 0.1719
0.1719 0.1145 0.1145
free energy = -0.174669728884E+02 energy without entropy= -0.175314262120E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 15) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.2433361E+01 (-0.1525152E+01)
number of electron 98.0000009 magnetization
augmentation part 8.9731060 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5777
2.5496 1.0385 1.0385 0.6162 0.6162 0.6697 0.2888 0.2888 0.2673 0.1630
0.1630 0.1146 0.1146 0.1589
free energy = -0.150336123206E+02 energy without entropy= -0.150050237730E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 16) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.3504908E+01 (-0.8949490E+00)
number of electron 98.0000013 magnetization
augmentation part 9.0192140 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5659
2.5433 1.0143 1.0143 0.7861 0.7131 0.7131 0.2960 0.2960 0.2265 0.1146
0.1146 0.1564 0.1564 0.1719 0.1719
free energy = -0.115287041198E+02 energy without entropy= -0.113902778651E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 17) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1138824E+01 (-0.1115309E+01)
number of electron 98.0000016 magnetization
augmentation part 9.1064087 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5393
2.5344 0.9754 0.9754 0.7485 0.7485 0.7641 0.3002 0.3002 0.2949 0.1676
0.1676 0.1729 0.1729 0.1147 0.1147 0.0763
free energy = -0.103898805731E+02 energy without entropy= -0.102791688773E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 18) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.2019958E+01 (-0.3848398E+00)
number of electron 98.0000011 magnetization
augmentation part 9.0970515 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5380
2.5461 1.1529 1.1529 0.7814 0.7814 0.6126 0.3088 0.3088 0.3393 0.1962
0.1962 0.1653 0.1653 0.1146 0.1146 0.1560 0.0538
free energy = -0.836992246975E+01 energy without entropy= -0.810299160431E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 19) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1490596E+00 (-0.1488394E+01)
number of electron 98.0000007 magnetization
augmentation part 9.0347582 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5252
2.5474 1.1785 1.1785 0.8028 0.8028 0.4901 0.4901 0.3110 0.3110 0.2638
0.1905 0.1905 0.1645 0.1645 0.1146 0.1146 0.0847 0.0527
free energy = -0.822086285665E+01 energy without entropy= -0.832269473432E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 20) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.8497485E+00 (-0.5559860E+00)
number of electron 97.9999997 magnetization
augmentation part 9.5125786 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5189
2.5240 1.0558 1.0558 0.8199 0.8199 0.6756 0.5258 0.5258 0.3121 0.3121
0.1923 0.1923 0.1721 0.1721 0.1146 0.1146 0.1119 0.1119 0.0506
free energy = -0.737111435924E+01 energy without entropy= -0.731758764775E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 21) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.6724447E+00 (-0.9052996E+00)
number of electron 97.9999999 magnetization
augmentation part 9.3323392 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5082
2.5286 1.1744 1.1744 0.8538 0.8538 0.5568 0.5568 0.4631 0.3099 0.3099
0.1915 0.1915 0.1808 0.1808 0.1146 0.1146 0.1285 0.1285 0.1018 0.0508
free energy = -0.669866969256E+01 energy without entropy= -0.640439693448E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 22) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.8092527E+00 (-0.2905630E+00)
number of electron 98.0000002 magnetization
augmentation part 9.2130836 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5009
2.5106 1.0962 1.0962 0.8864 0.8864 0.7118 0.7118 0.3098 0.3098 0.3319
0.3319 0.2042 0.2042 0.1718 0.1718 0.1146 0.1146 0.1054 0.1054 0.0942
0.0507
free energy = -0.588941694835E+01 energy without entropy= -0.547308268313E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 23) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.5283538E+00 (-0.2974194E+00)
number of electron 98.0000001 magnetization
augmentation part 9.4572041 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4942
2.5070 1.1469 1.1469 0.8944 0.8944 0.7011 0.7011 0.4122 0.4122 0.3111
0.3111 0.2000 0.2000 0.1682 0.1682 0.1146 0.1146 0.1233 0.1044 0.0954
0.0954 0.0507
free energy = -0.641777071023E+01 energy without entropy= -0.617957522486E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 24) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.3198651E+00 (-0.8629247E-01)
number of electron 98.0000001 magnetization
augmentation part 9.4410071 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5083
2.5521 1.2976 1.2976 1.0069 1.0069 0.6094 0.6094 0.5181 0.5181 0.3092
0.3092 0.2419 0.2014 0.2014 0.1722 0.1722 0.1145 0.1145 0.1079 0.1079
0.0962 0.0757 0.0507
free energy = -0.609790556415E+01 energy without entropy= -0.574648863905E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 25) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2513061E+00 (-0.2253624E+00)
number of electron 98.0000006 magnetization
augmentation part 9.2895346 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5032
2.5378 1.3359 1.3359 1.0374 1.0374 0.6624 0.6624 0.5256 0.5256 0.3097
0.3097 0.2673 0.2015 0.2015 0.1731 0.1731 0.1146 0.1146 0.1120 0.1120
0.1087 0.0838 0.0838 0.0507
free energy = -0.634921161922E+01 energy without entropy= -0.604653185835E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 26) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.3804492E+00 (-0.7364297E-01)
number of electron 98.0000007 magnetization
augmentation part 9.2251680 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5047
2.5628 1.4297 1.4297 1.0513 1.0513 0.6611 0.6611 0.4884 0.4884 0.3113
0.3113 0.3122 0.3122 0.1946 0.1946 0.1732 0.1732 0.1519 0.1145 0.1145
0.1047 0.1047 0.0939 0.0772 0.0507
free energy = -0.596876245343E+01 energy without entropy= -0.548866291424E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 27) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.1194028E+00 (-0.2765246E-01)
number of electron 98.0000007 magnetization
augmentation part 9.2732317 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5135
2.5504 1.6088 1.6088 1.0188 1.0188 0.6382 0.6382 0.5716 0.5716 0.3782
0.3782 0.3096 0.3096 0.2183 0.2183 0.1731 0.1731 0.1872 0.1146 0.1146
0.1195 0.1052 0.1052 0.0911 0.0799 0.0507
free energy = -0.608816520841E+01 energy without entropy= -0.563267802964E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 28) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1716247E+00 (-0.1565070E+00)
number of electron 98.0000006 magnetization
augmentation part 9.1815679 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5257
2.5331 1.7553 1.7553 0.9809 0.9809 0.7599 0.7599 0.5446 0.5446 0.5052
0.5052 0.3099 0.3099 0.2728 0.1889 0.1889 0.1758 0.1758 0.1588 0.1146
0.1146 0.1293 0.1039 0.1039 0.0936 0.0788 0.0507
free energy = -0.625978990518E+01 energy without entropy= -0.593039469275E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 29) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1890494E+00 (-0.3220710E+00)
number of electron 98.0000002 magnetization
augmentation part 9.2689269 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5073
2.5399 1.7185 1.7185 1.0156 1.0156 0.7402 0.7402 0.5207 0.5207 0.4849
0.4849 0.3099 0.3099 0.2608 0.1782 0.1782 0.1828 0.1828 0.1595 0.1595
0.1145 0.1145 0.1236 0.1044 0.1044 0.0923 0.0793 0.0507
free energy = -0.607074055194E+01 energy without entropy= -0.574766161550E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 30) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.8235179E-01 (-0.3363746E-01)
number of electron 98.0000001 magnetization
augmentation part 9.3521016 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5123
2.4854 2.1166 1.1083 1.1083 1.0294 0.7785 0.7785 0.6643 0.4464 0.4464
0.4539 0.4320 0.4320 0.3091 0.3091 0.2849 0.1764 0.1764 0.1835 0.1835
0.1648 0.1146 0.1146 0.1294 0.1040 0.1040 0.0932 0.0790 0.0507
free energy = -0.598838876570E+01 energy without entropy= -0.554068239368E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 31) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.6447877E-01 (-0.1727414E-01)
number of electron 98.0000002 magnetization
augmentation part 9.3672496 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5264
2.4601 2.2046 1.2234 1.2234 1.0768 0.8171 0.8171 0.5480 0.5480 0.5076
0.5076 0.5168 0.5168 0.3095 0.3095 0.2627 0.2627 0.1761 0.1761 0.1880
0.1880 0.1617 0.1146 0.1146 0.1289 0.1040 0.1040 0.0932 0.0790 0.0507
free energy = -0.592390999557E+01 energy without entropy= -0.545719435810E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 32) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.7802023E-01 (-0.5286123E-01)
number of electron 98.0000003 magnetization
augmentation part 9.2665585 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5266
2.4360 2.4360 1.1514 1.1514 1.0688 0.8542 0.8542 0.5463 0.5463 0.5985
0.5354 0.5354 0.4203 0.3095 0.3095 0.3860 0.2541 0.2541 0.1763 0.1763
0.1870 0.1870 0.1621 0.1146 0.1146 0.1290 0.1040 0.1040 0.0932 0.0790
0.0507
free energy = -0.584588976306E+01 energy without entropy= -0.534941013556E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 33) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.5440136E-02 (-0.3080851E-02)
number of electron 98.0000004 magnetization
augmentation part 9.2756955 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5444
2.3521 2.3521 1.3324 1.3324 1.1450 0.8425 0.8425 0.5610 0.5610 0.6530
0.6530 0.5779 0.5779 0.4193 0.4193 0.3095 0.3095 0.2507 0.2507 0.1763
0.1763 0.1877 0.1877 0.1617 0.1146 0.1146 0.1290 0.1040 0.1040 0.0932
0.0790 0.0507
free energy = -0.584044962699E+01 energy without entropy= -0.531902253122E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 34) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.5050878E-02 (-0.1325045E-01)
number of electron 98.0000003 magnetization
augmentation part 9.3318176 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5541
2.5222 2.5222 1.4106 1.4106 0.9684 0.9684 0.8657 0.8657 0.5676 0.5676
0.6088 0.6088 0.4598 0.4598 0.4376 0.3095 0.3095 0.2501 0.2501 0.2433
0.1762 0.1762 0.1875 0.1875 0.1618 0.1146 0.1146 0.1290 0.1040 0.1040
0.0932 0.0790 0.0507
free energy = -0.584550050484E+01 energy without entropy= -0.528880094594E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 35) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1480017E-01 (-0.7243057E-02)
number of electron 98.0000003 magnetization
augmentation part 9.3038580 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5701
2.6565 2.6565 1.6507 1.6507 0.8745 0.8745 0.7690 0.7690 0.6959 0.6460
0.6460 0.5571 0.5571 0.4592 0.4592 0.3095 0.3095 0.3383 0.3383 0.2442
0.2442 0.1762 0.1762 0.1874 0.1874 0.1618 0.1146 0.1146 0.1290 0.1040
0.1040 0.0932 0.0790 0.0507
free energy = -0.583070033891E+01 energy without entropy= -0.528850666847E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 36) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.6251709E-02 (-0.1704346E-01)
number of electron 98.0000004 magnetization
augmentation part 9.3188833 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5892
2.7027 2.7027 1.8577 1.8577 0.9097 0.9097 0.8518 0.8518 0.5608 0.5608
0.5971 0.5971 0.6325 0.6325 0.4893 0.4893 0.3095 0.3095 0.3142 0.3142
0.2473 0.2473 0.1762 0.1762 0.1875 0.1875 0.1618 0.1146 0.1146 0.1290
0.1040 0.1040 0.0932 0.0790 0.0507
free energy = -0.583695204754E+01 energy without entropy= -0.525135356265E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 37) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.3990852E-02 (-0.4757551E-02)
number of electron 98.0000004 magnetization
augmentation part 9.3118206 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5897
2.6555 2.6555 1.8265 1.8265 1.0269 1.0269 0.8220 0.8220 0.7419 0.5586
0.5586 0.6247 0.6247 0.6382 0.4799 0.4799 0.4661 0.3095 0.3095 0.3047
0.3047 0.2448 0.2448 0.1762 0.1762 0.1875 0.1875 0.1618 0.1146 0.1146
0.1290 0.1040 0.1040 0.0932 0.0790 0.0507
free energy = -0.584094289907E+01 energy without entropy= -0.526240278944E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 38) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.7731068E-03 (-0.6746500E-03)
number of electron 98.0000004 magnetization
augmentation part 9.3045697 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6052
2.9525 2.5117 1.9365 1.9365 1.0687 1.0687 0.8377 0.8377 0.7459 0.7459
0.6403 0.6403 0.5581 0.5581 0.5097 0.5097 0.4627 0.4627 0.3095 0.3095
0.3104 0.3104 0.2462 0.2462 0.1762 0.1762 0.1875 0.1875 0.1618 0.1146
0.1146 0.1290 0.1040 0.1040 0.0932 0.0790 0.0507
free energy = -0.584016979230E+01 energy without entropy= -0.527655229253E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 39) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.7827043E-02 (-0.4259722E-02)
number of electron 98.0000004 magnetization
augmentation part 9.3239877 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6096
2.7191 2.7191 2.5520 1.2480 1.2480 1.0429 1.0429 0.8337 0.8337 0.5582
0.5582 0.6635 0.6635 0.5683 0.5683 0.5513 0.5014 0.5014 0.3095 0.3095
0.3949 0.3030 0.3030 0.2459 0.2459 0.1762 0.1762 0.1875 0.1875 0.1618
0.1146 0.1146 0.1290 0.1040 0.1040 0.0932 0.0790 0.0507
free energy = -0.584799683563E+01 energy without entropy= -0.527591435192E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 40) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.2153464E-02 (-0.4150505E-02)
number of electron 98.0000004 magnetization
augmentation part 9.3171025 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6252
2.8059 2.8059 2.5470 1.4527 1.4527 1.0715 1.0715 0.8486 0.8486 0.5585
0.5585 0.7142 0.7142 0.6469 0.6469 0.4927 0.4927 0.4574 0.3095 0.3095
0.4032 0.4032 0.2996 0.2996 0.2459 0.2459 0.1762 0.1762 0.1875 0.1875
0.1618 0.1146 0.1146 0.1290 0.1040 0.1040 0.0932 0.0790 0.0507
free energy = -0.584584337148E+01 energy without entropy= -0.527183450772E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 41) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.2293103E-02 (-0.2701765E-03)
number of electron 98.0000004 magnetization
augmentation part 9.3183487 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6441
3.0506 3.0506 2.3924 1.7955 1.2724 1.2724 0.8520 0.8520 0.9296 0.8656
0.8656 0.5585 0.5585 0.6506 0.6506 0.4916 0.4916 0.4899 0.4899 0.3095
0.3095 0.3998 0.3998 0.2984 0.2984 0.2458 0.2458 0.1762 0.1762 0.1875
0.1875 0.1618 0.1146 0.1146 0.1290 0.1040 0.1040 0.0932 0.0790 0.0507
free energy = -0.584813647428E+01 energy without entropy= -0.527494255225E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 42) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1922568E-02 (-0.8441963E-04)
number of electron 98.0000004 magnetization
augmentation part 9.3161424 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6796
4.2079 2.7721 2.5394 1.8742 1.2597 1.2597 1.1980 0.8474 0.8474 0.8695
0.8695 0.5585 0.5585 0.6393 0.6393 0.6314 0.5476 0.5476 0.4929 0.4929
0.4118 0.4118 0.3095 0.3095 0.2987 0.2987 0.2458 0.2458 0.1762 0.1762
0.1875 0.1875 0.1618 0.1146 0.1146 0.1290 0.1040 0.1040 0.0932 0.0790
0.0507
free energy = -0.585005904237E+01 energy without entropy= -0.528146868055E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 43) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.8696705E-03 (-0.4055597E-03)
number of electron 98.0000004 magnetization
augmentation part 9.3189198 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6907
4.5162 2.6587 2.5033 1.7637 1.3033 1.3033 1.3170 0.8471 0.8471 0.8994
0.8994 0.9417 0.5585 0.5585 0.6375 0.6375 0.6052 0.5011 0.5011 0.4978
0.4978 0.4133 0.4133 0.3095 0.3095 0.2984 0.2984 0.2458 0.2458 0.1762
0.1762 0.1875 0.1875 0.1618 0.1146 0.1146 0.1290 0.1040 0.1040 0.0932
0.0790 0.0507
free energy = -0.585092871285E+01 energy without entropy= -0.527634094371E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 44) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.3379235E-03 (-0.7931417E-04)
number of electron 98.0000004 magnetization
augmentation part 9.3157028 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7310
5.4954 2.5052 2.5052 2.1153 2.1153 1.1875 1.1875 0.9902 0.8448 0.8448
0.9125 0.9125 0.5585 0.5585 0.6430 0.6430 0.5162 0.5162 0.5552 0.5552
0.5337 0.5337 0.3095 0.3095 0.4087 0.4087 0.2984 0.2984 0.2458 0.2458
0.1762 0.1762 0.1875 0.1875 0.1618 0.1146 0.1146 0.1290 0.1040 0.1040
0.0932 0.0790 0.0507
free energy = -0.585126663637E+01 energy without entropy= -0.527871353186E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 45) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.3070623E-03 (-0.3027067E-04)
number of electron 98.0000004 magnetization
augmentation part 9.3155486 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7608
6.3426 2.7464 2.7464 2.2868 1.4903 1.4903 1.1452 1.1452 0.8453 0.8453
0.9027 0.8306 0.8306 0.5585 0.5585 0.7453 0.6410 0.6410 0.5067 0.5067
0.5072 0.5072 0.3095 0.3095 0.4483 0.4109 0.4109 0.2984 0.2984 0.2458
0.2458 0.1762 0.1762 0.1875 0.1875 0.1618 0.1146 0.1146 0.1290 0.1040
0.1040 0.0932 0.0790 0.0507
free energy = -0.585157369863E+01 energy without entropy= -0.527877908090E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 46) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.3000455E-03 (-0.6789399E-05)
number of electron 98.0000004 magnetization
augmentation part 9.3155382 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7711
6.8109 2.5395 2.5395 2.2637 0.9366 0.9366 1.2428 1.2428 1.1438 1.1438
0.9312 0.7880 0.7880 0.6097 0.6097 0.5506 0.5506 0.5034 0.5034 0.4056
0.4056 0.3969 0.3853 0.3853 0.2877 0.2877 0.1498 0.1498 0.2150 0.0185
0.1490 0.1490 0.1476 0.1476 0.0988 0.0988 0.1106 0.0679 0.0679 0.0835
free energy = -0.585187374413E+01 energy without entropy= -0.527915590059E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 47) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) :-0.7031932E-04 (-0.1418904E-04)
number of electron 98.0000004 magnetization
augmentation part 9.3157969 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8001
6.9200 2.7428 2.7428 2.1984 1.5985 1.5985 0.9479 0.9479 1.0689 1.0689
0.9924 0.9924 0.6124 0.6124 0.7226 0.7226 0.5641 0.5641 0.5040 0.5040
0.4057 0.4057 0.3925 0.3925 0.3566 0.2872 0.2872 0.1488 0.1488 0.2231
0.0177 0.1569 0.1569 0.1344 0.1344 0.0614 0.0670 0.0993 0.0993 0.0887
0.1138
free energy = -0.585194406346E+01 energy without entropy= -0.528115895723E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 48) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) :-0.7201902E-04 (-0.3787495E-05)
number of electron 98.0000004 magnetization
augmentation part 9.3164988 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8325
7.2681 3.0556 3.0556 2.1245 1.7395 1.5217 1.5217 0.9409 0.9409 1.0688
1.0688 0.9059 0.7811 0.7811 0.6133 0.6133 0.6579 0.5803 0.5803 0.4977
0.4977 0.4069 0.4069 0.3869 0.3869 0.3454 0.2861 0.2861 0.1524 0.1524
0.2242 0.0181 0.1520 0.1520 0.1364 0.1364 0.0552 0.0691 0.0990 0.0990
0.1116 0.0873
free energy = -0.585201608248E+01 energy without entropy= -0.527996428469E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 49) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.6513534E-04 (-0.2639871E-05)
number of electron 98.0000004 magnetization
augmentation part 9.3165439 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8389
7.4034 3.3683 2.6393 2.1986 2.1986 1.3680 1.3680 1.1825 1.1825 0.8450
0.8450 0.8093 0.8093 0.8357 0.8357 0.6584 0.6584 0.6896 0.5200 0.5200
0.4925 0.4925 0.4054 0.4054 0.3907 0.3907 0.3379 0.2852 0.2852 0.1549
0.1549 0.2219 0.0196 0.1587 0.1587 0.0533 0.1290 0.1290 0.0713 0.0975
0.0975 0.1142 0.0908
free energy = -0.585208121782E+01 energy without entropy= -0.528018197014E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 50) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) : 0.5046852E-05 (-0.2677967E-05)
number of electron 98.0000004 magnetization
augmentation part 9.3165439 magnetization
free energy = -0.585207617097E+01 energy without entropy= -0.527941383229E+01
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201 0.7089 0.6991
(the norm of the test charge is 1.0000)
1-111.5415 2 -96.5966 3 -40.6279 4 -41.8670 5 -41.5387
6 -43.7314 7 -40.9521 8 -42.1052 9 -43.4637 10 -44.6352
11 -42.9330 12 -44.2538 13 -42.3562 14 -42.3707 15 -40.1961
16 -40.5614 17 -40.6032 18 -40.5939 19 -40.0117 20 -42.3326
21 -42.1134 22 -42.9480 23 -40.6248 24 -40.8582 25 -41.0479
26 -40.6362 27 -40.4066 28 -40.5327 29 -73.9945 30 -74.2346
31 -74.8041 32 -74.8981 33 -61.0623 34 -60.5207 35 -62.0356
36 -59.5929 37 -60.9591 38 -77.5484 39 -61.2700 40 -61.9368
E-fermi : -5.0770 XC(G=0): -2.3938 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -34.6092 2.00000
2 -26.0873 2.00000
3 -26.0201 2.00000
4 -25.9919 2.00000
5 -25.8994 2.00000
6 -25.8033 2.00000
7 -24.8194 2.00000
8 -24.7159 2.00000
9 -21.0794 2.00000
10 -17.6748 2.00000
11 -16.5771 2.00000
12 -16.1347 2.00000
13 -16.1056 2.00000
14 -16.0549 2.00000
15 -15.7020 2.00000
16 -15.5938 2.00000
17 -14.9726 2.00000
18 -13.5830 2.00000
19 -13.5241 2.00000
20 -13.3326 2.00000
21 -12.0371 2.00000
22 -11.8503 2.00000
23 -11.1050 2.00000
24 -10.4285 2.00000
25 -9.4059 2.00000
26 -9.1985 2.00000
27 -8.0974 2.00000
28 -7.8371 2.00000
29 -7.8211 2.00000
30 -7.7574 2.00000
31 -7.6910 2.00000
32 -7.5081 2.00000
33 -7.3823 2.00000
34 -7.0779 2.00000
35 -6.9585 2.00000
36 -6.7159 2.00000
37 -6.3122 2.00000
38 -5.8252 2.00000
39 -5.5544 2.00378
40 -5.3718 2.05755
41 -5.2630 2.03261
42 -5.1957 1.83454
43 -5.1700 1.70099
44 -5.1556 1.61169
45 -5.1403 1.50716
46 -5.1343 1.46372
47 -5.0989 1.18459
48 -5.0832 1.05269
49 -5.0708 0.94770
50 -5.0537 0.80453
51 -5.0420 0.70937
52 -5.0372 0.67122
53 -5.0339 0.64472
54 -5.0285 0.60295
55 -5.0032 0.42025
56 -4.9961 0.37384
57 -4.9840 0.29978
58 -4.9627 0.18649
59 -4.9310 0.06044
60 -4.8801 -0.04689
61 -4.8288 -0.07084
62 -4.7678 -0.05115
63 -4.5642 -0.00174
64 -4.0525 -0.00000
65 -3.6574 -0.00000
66 -3.3235 -0.00000
67 -3.0942 -0.00000
68 -2.5984 -0.00000
69 -2.1208 -0.00000
70 -2.1148 -0.00000
71 -1.9710 -0.00000
72 -1.9102 -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
-25.479 -0.033 0.041 -0.050 -0.007 7.812 0.016 -0.019
-0.033 -25.459 -0.034 -0.034 0.046 0.016 7.802 0.016
0.041 -0.034 -25.513 -0.012 0.056 -0.019 0.016 7.828
-0.050 -0.034 -0.012 -25.554 -0.021 0.024 0.016 0.006
-0.007 0.046 0.056 -0.021 -25.478 0.003 -0.022 -0.027
7.812 0.016 -0.019 0.024 0.003 2.305 -0.004 0.007
0.016 7.802 0.016 0.016 -0.022 -0.004 2.309 -0.005
-0.019 0.016 7.828 0.006 -0.027 0.007 -0.005 2.298
0.024 0.016 0.006 7.847 0.011 -0.010 -0.007 -0.003
0.003 -0.022 -0.027 0.011 7.811 0.000 0.009 0.011
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0.004 -0.000 -0.001 0.001 0.001 -0.012 -0.002 -0.004
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0.000 0.006 0.002 0.002 -0.000 -0.003 -0.021 0.012
0.006 0.000 -0.001 0.001 0.002 -0.020 -0.003 -0.006
total augmentation occupancy for first ion, spin component: 1
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0.002 2.004 0.001 -0.001 0.002 0.008 0.014 0.002 -0.005 0.009 -0.010 -0.011 0.049 -0.039 -0.019 -0.020
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0.012 0.008 0.005 -0.004 0.005 0.031 0.015 0.012 -0.020 0.005 -0.029 -0.012 0.190 -0.067 -0.206 -0.060
0.008 0.014 0.002 -0.005 0.009 0.015 0.037 -0.001 -0.018 0.019 -0.037 -0.014 0.233 -0.230 -0.061 -0.073
0.005 0.002 0.008 0.001 0.006 0.012 -0.001 0.019 0.006 0.020 -0.023 -0.004 0.154 0.076 -0.039 -0.038
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-0.019 -0.039 -0.029 0.006 -0.021 -0.067 -0.230 0.076 0.156 -0.023 0.100 0.072 -0.856 1.742 0.395 0.298
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-0.011 -0.020 -0.020 0.009 -0.040 -0.060 -0.073 -0.038 0.028 -0.075 0.178 0.039 -0.767 0.298 0.245 0.246
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0.013 0.009 -0.004 0.000 0.017 0.051 0.035 0.005 -0.047 -0.006 -0.075 -0.023 0.247 -0.231 -0.371 -0.098
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 531.90183 -587.93590 407.67256 83.48119 -89.51222 -133.20704
Hartree 1714.87832 749.29240 1827.56776 54.83960 -17.37223 55.88659
E(xc) -357.01138 -355.92843 -358.14308 0.32163 -0.59995 -0.11517
Local -3095.73581 -1244.97797 -3204.93195 -115.61263 80.97166 -94.75961
n-local -46.10417 -21.85136 -31.80940 -4.09746 -6.22961 9.51017
augment 193.20918 192.52866 193.15681 0.30342 0.93776 -0.10505
Kinetic 1278.25629 1211.53480 1272.73869 -22.32769 24.61226 -16.38572
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 231.5021210 -45.2299469 118.3592362 -3.0919487 -7.1923239 -179.1758336
in kB 109.8985037 -21.4715246 56.1874030 -1.4678074 -3.4143343 -85.0582100
external PRESSURE = 48.2047940 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.782E+02 -.257E+03 0.967E+02 -.823E+02 0.261E+03 -.101E+03 0.306E+01 -.291E+01 0.332E+01 0.187E-01 0.107E-01 0.158E-01
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0.529E+01 0.410E+01 -.105E+02 -.486E+01 -.444E+01 0.106E+02 -.757E+00 0.598E+00 -.138E+00 -.129E-02 -.204E-02 -.544E-04
-.491E+02 0.169E+03 -.672E+02 0.468E+02 -.180E+03 0.658E+02 0.334E+01 0.126E+02 0.233E+01 0.388E-02 0.971E-02 0.244E-02
-.203E+02 0.693E+01 0.389E+01 0.377E+02 -.130E+02 0.902E+00 -.150E+02 0.524E+01 -.409E+01 0.385E-02 0.124E-02 0.216E-02
-.274E+03 -.987E+01 0.235E+03 0.819E+03 0.450E+02 -.636E+03 -.347E+01 -.350E+01 0.379E+01 -.378E-05 -.542E-02 0.492E-02
-.657E+01 -.448E+02 -.319E+02 0.666E+01 0.526E+02 0.317E+02 -.137E+01 -.118E+02 -.529E+00 0.612E-02 0.797E-02 0.855E-03
0.536E+01 0.112E+02 0.847E+01 -.542E+01 -.111E+02 -.864E+01 0.814E-01 -.128E+00 0.240E+00 0.437E-02 -.556E-02 0.452E-02
-----------------------------------------------------------------------------------------------
-.575E+02 0.185E+02 0.480E+02 0.293E-13 0.426E-13 -.195E-12 0.575E+02 -.185E+02 -.480E+02 0.102E-01 0.148E-01 -.421E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.73600 7.41664 7.85737 -1.067391 0.985153 -0.994077
13.16412 1.33603 7.89855 -541.711036 -33.015715 397.187966
3.23736 4.64026 3.68719 1.763864 3.298273 -1.560337
2.41614 13.33642 3.64839 0.076742 -0.096009 -0.285126
2.20622 6.35109 10.19770 0.066746 -1.856329 0.746451
2.47438 0.71917 10.03305 1.647776 -2.312893 -1.318148
7.18423 4.79067 12.46108 0.037917 0.051756 -0.143476
2.32742 14.07313 1.95366 0.102363 -0.135609 -0.128190
11.25783 3.69546 3.66446 -2.404706 0.843200 -0.667525
5.43911 15.38079 0.66150 -0.112858 -0.274726 0.055665
5.56524 14.43873 4.74273 6.315186 -3.020107 5.279291
-0.35855 15.35365 7.31253 -0.194016 1.590960 -0.445253
6.49626 1.63624 4.07392 -5.071889 -1.725549 -1.450050
2.47422 13.54848 2.65813 -0.189557 0.237342 0.416840
6.32678 4.80466 1.58724 1.568077 3.884912 -1.262298
12.28687 5.65913 1.86994 2.079087 3.634411 -1.769240
7.08690 9.25095 14.65430 0.000173 -0.015495 0.005032
1.09567 4.68204 6.20278 0.173735 -0.210184 -0.028159
6.80967 6.01475 1.21085 -1.559556 -3.826400 1.247287
7.08112 1.83773 4.23978 5.135178 1.784130 1.436016
9.00796 6.73982 9.09026 -0.067634 -1.915505 0.167165
5.13064 14.64342 4.38053 -6.360948 2.952274 -5.269847
12.83868 6.64044 1.38976 -2.063395 -3.693066 1.798400
14.33462 2.89492 0.33023 1.255463 2.773263 -1.508414
2.14401 4.83109 14.23575 -1.320892 -0.585033 0.002366
3.82374 5.78592 3.11553 -1.699593 -3.401475 1.649924
5.61110 11.99082 7.82475 0.029823 -0.055773 -0.008678
13.96692 9.33637 6.38913 -0.024367 0.057173 -0.071867
6.29629 2.62114 0.51089 -4.109572 -10.688390 1.148825
13.76053 -12.39275 -16.97163 1.536008 1.928379 1.670480
0.43164 18.90573 40.27902 4.045816 0.026488 1.621414
47.42554 -40.77243 26.12934 -4.117161 0.275410 -2.408521
1.93406 1.58340 10.28680 -1.903325 3.665159 1.784469
5.81991 1.38585 0.63619 4.209578 10.924826 -1.197808
4.42273 2.61741 5.40179 -0.319439 0.254691 -0.017017
8.33678 5.68034 8.59953 1.068197 0.932497 0.972730
12.22978 3.37772 3.93181 2.433268 -0.852050 0.703573
13.62223 1.36645 7.56166 541.995502 31.646659 -396.720439
14.85135 4.18831 14.71335 -1.273842 -4.021557 -0.714727
-47.04531 56.81683 -12.33207 0.030681 -0.045091 0.075303
-----------------------------------------------------------------------------------
total drift: -0.001956 0.000317 0.005513
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -5.8520761710 eV
energy without entropy= -5.2794138323 energy(sigma->0) = -5.66118872
d Force = 0.2655963E+05[-0.556E+03, 0.537E+05] d Energy = 0.2341969E+03 0.263E+05
d Force = 0.3431191E+05[-0.126E+04, 0.699E+05] d Ewald = 0.6785411E+03 0.336E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.437E+05 g(Stress)= 0.000E+00
retain information from N= 2 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 0.4249
eigenvalue spectrum of G is 0.0001 0.8497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 1) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.8067261E+02 (-0.4622707E+03)
number of electron 97.9999982 magnetization
augmentation part 8.0051034 magnetization
free energy = -0.865246878324E+02 energy without entropy= -0.862466863386E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 2) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.8590231E+02 (-0.1526626E+03)
number of electron 97.9999976 magnetization
augmentation part 9.2576819 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3514
1.3514
free energy = -0.172427002805E+03 energy without entropy= -0.172451906610E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 3) ---------------------------------------
eigenvalue-minimisations : 261
total energy-change (2. order) :-0.3223773E+02 (-0.1047212E+03)
number of electron 97.9999982 magnetization
augmentation part 9.0235228 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1833
1.8975 0.4691
free energy = -0.204664732915E+03 energy without entropy= -0.204577693502E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 4) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.4617147E+02 (-0.4142628E+02)
number of electron 97.9999988 magnetization
augmentation part 8.0385240 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1176
2.4333 0.4598 0.4598
free energy = -0.158493266154E+03 energy without entropy= -0.158425633582E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 5) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1318574E+02 (-0.3521689E+02)
number of electron 97.9999979 magnetization
augmentation part 9.2521759 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9170
2.4416 0.4983 0.4983 0.2297
free energy = -0.145307521605E+03 energy without entropy= -0.145326836903E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 6) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.2068531E+02 (-0.3225723E+01)
number of electron 97.9999978 magnetization
augmentation part 8.9407985 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8327
2.4725 0.5661 0.5661 0.2795 0.2795
free energy = -0.124622210330E+03 energy without entropy= -0.124632517053E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 7) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.6900175E+01 (-0.1014323E+02)
number of electron 97.9999977 magnetization
augmentation part 9.1586910 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7529
2.4860 0.5903 0.5903 0.3378 0.3378 0.1751
free energy = -0.117722035814E+03 energy without entropy= -0.117612074879E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 8) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.8452012E+01 (-0.2977774E+01)
number of electron 97.9999971 magnetization
augmentation part 8.7659514 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6858
2.4949 0.5746 0.5746 0.3967 0.3967 0.1815 0.1815
free energy = -0.109270023677E+03 energy without entropy= -0.109114182105E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 9) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.6269604E+00 (-0.1136381E+01)
number of electron 97.9999978 magnetization
augmentation part 8.2997220 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6367
2.5095 0.6288 0.6288 0.3906 0.3906 0.2191 0.2191 0.1073
free energy = -0.109896984031E+03 energy without entropy= -0.109849399137E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 10) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1818834E+00 (-0.6388116E+01)
number of electron 97.9999980 magnetization
augmentation part 9.1347863 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5857
2.5113 0.6669 0.6669 0.4015 0.4015 0.2245 0.2245 0.1030 0.0708
free energy = -0.110078867457E+03 energy without entropy= -0.110002327625E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 11) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1113119E+01 (-0.3060110E+00)
number of electron 97.9999976 magnetization
augmentation part 9.0337360 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5448
2.5108 0.6572 0.6572 0.4083 0.4083 0.2462 0.2462 0.1245 0.0946 0.0946
free energy = -0.108965748447E+03 energy without entropy= -0.108670967794E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 12) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2444581E-01 (-0.2810421E+00)
number of electron 97.9999977 magnetization
augmentation part 9.0825715 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5117
2.5103 0.6597 0.6597 0.4053 0.4053 0.2695 0.2695 0.1375 0.1375 0.1211
0.0536
free energy = -0.108990194257E+03 energy without entropy= -0.108948541813E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 13) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.7382162E+00 (-0.1814871E+00)
number of electron 97.9999979 magnetization
augmentation part 9.0488900 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5212
2.5070 0.7514 0.7514 0.4479 0.4479 0.2959 0.2959 0.3057 0.1848 0.1033
0.0929 0.0706
free energy = -0.108251978072E+03 energy without entropy= -0.107955665104E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 14) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.2340151E+01 (-0.9067628E+00)
number of electron 97.9999977 magnetization
augmentation part 8.9764001 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5041
2.5083 0.8006 0.8006 0.4776 0.4776 0.3195 0.3195 0.2810 0.1895 0.1282
0.0952 0.0952 0.0598
free energy = -0.110592129226E+03 energy without entropy= -0.110590786358E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 15) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.1763144E+01 (-0.7114422E+00)
number of electron 97.9999980 magnetization
augmentation part 9.0533794 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5162
2.5074 0.9652 0.9652 0.5607 0.5607 0.3331 0.3331 0.2498 0.2498 0.1275
0.1143 0.1143 0.0803 0.0653
free energy = -0.108828985278E+03 energy without entropy= -0.108624526024E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 16) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1043259E+01 (-0.3078286E+00)
number of electron 97.9999979 magnetization
augmentation part 8.9819984 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5140
2.5089 1.0571 1.0571 0.6195 0.6195 0.3066 0.3066 0.2967 0.2967 0.1677
0.1252 0.1252 0.0812 0.0812 0.0614
free energy = -0.107785725952E+03 energy without entropy= -0.107505330310E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 17) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.3960276E+00 (-0.3752055E+00)
number of electron 97.9999975 magnetization
augmentation part 9.0336811 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5051
2.5108 1.1337 1.1337 0.6234 0.6234 0.3993 0.3190 0.3190 0.2485 0.1650
0.1650 0.1242 0.0904 0.0904 0.0699 0.0658
free energy = -0.107389698304E+03 energy without entropy= -0.107096426721E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 18) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.2194195E+00 (-0.3492465E+00)
number of electron 97.9999979 magnetization
augmentation part 9.0538378 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5047
2.5138 1.2438 1.2438 0.6039 0.6039 0.4596 0.3601 0.3601 0.2381 0.2381
0.1838 0.1103 0.1103 0.1030 0.0726 0.0726 0.0620
free energy = -0.107170278828E+03 energy without entropy= -0.106963046016E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 19) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.4095368E+00 (-0.1802617E+00)
number of electron 97.9999980 magnetization
augmentation part 8.9589565 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5154
2.5319 1.3406 1.3406 0.6935 0.6935 0.4634 0.4634 0.3105 0.2880 0.2880
0.1693 0.1693 0.1165 0.1165 0.0818 0.0818 0.0637 0.0637
free energy = -0.106760741981E+03 energy without entropy= -0.106639124658E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 20) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1661474E+01 (-0.6002963E+00)
number of electron 97.9999979 magnetization
augmentation part 8.9083916 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5063
2.5398 1.3875 1.3875 0.7293 0.7293 0.4940 0.4940 0.3427 0.2867 0.2867
0.1735 0.1735 0.1180 0.1180 0.0827 0.0827 0.0659 0.0659 0.0614
free energy = -0.105099268451E+03 energy without entropy= -0.104666326644E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 21) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.8577509E+00 (-0.2955916E-01)
number of electron 97.9999988 magnetization
augmentation part 8.8333014 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4879
2.5432 1.4185 1.4185 0.7386 0.7386 0.4806 0.4806 0.3302 0.2913 0.2913
0.1801 0.1801 0.1170 0.1170 0.0830 0.0830 0.0633 0.0633 0.0695 0.0695
free energy = -0.104241517586E+03 energy without entropy= -0.103722555298E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 22) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.7910044E-01 (-0.3965384E-01)
number of electron 97.9999981 magnetization
augmentation part 8.8368274 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4681
2.5435 1.4203 1.4203 0.7382 0.7382 0.4821 0.4821 0.3280 0.2923 0.2923
0.1812 0.1812 0.1174 0.1174 0.0838 0.0838 0.0750 0.0750 0.0634 0.0634
0.0519
free energy = -0.104162417146E+03 energy without entropy= -0.103666863380E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 23) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.4928357E-02 (-0.1112794E-02)
number of electron 97.9999981 magnetization
augmentation part 8.8523953 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4567
2.5438 1.4202 1.4202 0.7375 0.7375 0.4850 0.4850 0.3280 0.2920 0.2920
0.1808 0.1822 0.1822 0.1172 0.1172 0.0883 0.0883 0.0827 0.0827 0.0636
0.0636 0.0579
free energy = -0.104157488789E+03 energy without entropy= -0.103657827379E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 24) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.3761658E-01 (-0.4669197E-03)
number of electron 97.9999982 magnetization
augmentation part 8.8558450 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4819
2.5436 1.8486 1.1260 0.6967 0.6967 0.5644 0.5644 0.4886 0.4886 0.3131
0.3131 0.2491 0.2092 0.1655 0.1178 0.1178 0.1220 0.1001 0.0808 0.0808
0.0687 0.0652 0.0627
free energy = -0.104119872214E+03 energy without entropy= -0.103619741865E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 25) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1325720E+00 (-0.2169123E+00)
number of electron 97.9999979 magnetization
augmentation part 8.1953324 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4814
2.5297 1.5345 1.5345 0.9044 0.9044 0.5793 0.5793 0.4385 0.4385 0.3143
0.3143 0.2274 0.2274 0.1650 0.1175 0.1175 0.1188 0.1055 0.0811 0.0811
0.0701 0.0646 0.0629 0.0419
free energy = -0.103987300255E+03 energy without entropy= -0.103568791741E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 26) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.8668616E-01 (-0.6174807E+00)
number of electron 97.9999976 magnetization
augmentation part 8.8548396 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4858
2.4957 2.0386 1.1847 0.9622 0.9622 0.6324 0.6324 0.4815 0.4815 0.3205
0.2841 0.2841 0.2181 0.1599 0.1599 0.1155 0.1155 0.0992 0.0992 0.0820
0.0820 0.0701 0.0643 0.0631 0.0561
free energy = -0.103900614091E+03 energy without entropy= -0.103514898300E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 27) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.3655231E+00 (-0.4092636E+00)
number of electron 97.9999967 magnetization
augmentation part 8.4813669 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4658
2.5251 2.0417 1.1432 0.9521 0.9521 0.5796 0.5796 0.4931 0.4931 0.3019
0.3019 0.2434 0.2434 0.1513 0.1513 0.1126 0.1126 0.1158 0.1158 0.0862
0.0819 0.0819 0.0724 0.0636 0.0636 0.0513
free energy = -0.104266137195E+03 energy without entropy= -0.103939748674E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 28) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.8406016E+00 (-0.1610364E+00)
number of electron 97.9999977 magnetization
augmentation part 8.5857636 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4555
2.5370 2.1577 1.0718 0.9434 0.9434 0.6042 0.6042 0.4574 0.4574 0.3058
0.3058 0.2371 0.2371 0.1589 0.1589 0.1572 0.1572 0.1148 0.1148 0.0910
0.0814 0.0814 0.0723 0.0649 0.0626 0.0598 0.0598
free energy = -0.103425535582E+03 energy without entropy= -0.102927598630E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 29) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.3908911E-01 (-0.1061068E-01)
number of electron 97.9999977 magnetization
augmentation part 8.6136458 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4670
2.5288 2.3099 0.9542 0.9542 0.9818 0.7118 0.7118 0.3934 0.3934 0.3964
0.3964 0.3091 0.3091 0.2825 0.2117 0.1457 0.1457 0.1184 0.1184 0.1024
0.1024 0.0818 0.0818 0.0809 0.0722 0.0635 0.0635 0.0539
free energy = -0.103464624691E+03 energy without entropy= -0.102957950456E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 30) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1241830E+00 (-0.7310805E-01)
number of electron 97.9999980 magnetization
augmentation part 8.8609058 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4709
2.5704 2.1961 0.9132 0.9132 0.8941 0.8148 0.8148 0.4850 0.4850 0.4846
0.4846 0.2964 0.2964 0.2908 0.2646 0.2175 0.1451 0.1451 0.1185 0.1185
0.1054 0.1054 0.0818 0.0818 0.0799 0.0720 0.0635 0.0635 0.0540
free energy = -0.103588807720E+03 energy without entropy= -0.103222576043E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 31) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1739828E+00 (-0.4667368E-01)
number of electron 97.9999979 magnetization
augmentation part 8.7044506 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4703
2.6065 2.1982 0.8763 0.8763 0.9001 0.9001 0.8405 0.4558 0.4558 0.4759
0.4759 0.3811 0.3811 0.2906 0.2906 0.2355 0.2355 0.1450 0.1450 0.1185
0.1185 0.1048 0.1048 0.0818 0.0818 0.0800 0.0720 0.0635 0.0635 0.0540
free energy = -0.103414824957E+03 energy without entropy= -0.102881408704E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 32) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1692503E-02 (-0.1415843E-01)
number of electron 97.9999982 magnetization
augmentation part 8.7645556 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4962
2.6468 2.0829 1.3457 1.3457 0.8347 0.8347 0.6997 0.6997 0.4896 0.4896
0.4103 0.4103 0.4096 0.4096 0.2910 0.2910 0.2282 0.2282 0.1448 0.1448
0.1185 0.1185 0.1050 0.1050 0.0818 0.0818 0.0800 0.0720 0.0635 0.0635
0.0540
free energy = -0.103416517460E+03 energy without entropy= -0.102914085588E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 33) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.3754885E-01 (-0.6418223E-01)
number of electron 97.9999977 magnetization
augmentation part 8.6656231 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4932
2.6183 2.0109 1.4351 1.4351 0.7966 0.7966 0.7126 0.7126 0.5013 0.5013
0.4330 0.4330 0.4341 0.3478 0.3478 0.2944 0.2944 0.2229 0.2229 0.1446
0.1446 0.1185 0.1185 0.1050 0.1050 0.0818 0.0818 0.0800 0.0720 0.0635
0.0635 0.0540
free energy = -0.103378968609E+03 energy without entropy= -0.102721592288E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 34) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.5488167E-01 (-0.2890852E-01)
number of electron 97.9999980 magnetization
augmentation part 8.7865664 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5343
2.7371 2.4412 1.7228 1.7228 0.8398 0.8398 0.6785 0.6785 0.6012 0.6012
0.4537 0.4537 0.4501 0.4501 0.3486 0.3486 0.2949 0.2949 0.2211 0.2211
0.1446 0.1446 0.1185 0.1185 0.1050 0.1050 0.0818 0.0818 0.0800 0.0720
0.0635 0.0635 0.0540
free energy = -0.103433850283E+03 energy without entropy= -0.102934216290E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 35) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.3056355E-01 (-0.2363655E-01)
number of electron 97.9999974 magnetization
augmentation part 8.5939804 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5403
2.7022 2.4554 1.8664 1.8664 0.8307 0.8307 0.7456 0.7456 0.4697 0.4697
0.5231 0.5231 0.5258 0.4511 0.4511 0.3838 0.2942 0.2942 0.2800 0.2151
0.2151 0.1446 0.1446 0.1185 0.1185 0.1050 0.1050 0.0818 0.0818 0.0800
0.0720 0.0635 0.0635 0.0540
free energy = -0.103403286731E+03 energy without entropy= -0.102753826967E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 36) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.4061743E-01 (-0.1948799E-01)
number of electron 97.9999978 magnetization
augmentation part 8.6409732 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5543
2.8631 2.4954 1.9341 1.9341 0.8739 0.8739 0.7473 0.7473 0.6549 0.6549
0.4689 0.4689 0.4896 0.4896 0.4103 0.4103 0.2952 0.2952 0.3136 0.3136
0.2178 0.2178 0.1446 0.1446 0.1185 0.1185 0.1050 0.1050 0.0818 0.0818
0.0800 0.0720 0.0635 0.0635 0.0540
free energy = -0.103362669304E+03 energy without entropy= -0.102750254598E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 37) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2088222E-01 (-0.3007408E-02)
number of electron 97.9999978 magnetization
augmentation part 8.6603270 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5478
2.6180 2.3813 2.0590 2.0590 0.8779 0.8779 0.7615 0.7615 0.6605 0.6605
0.4614 0.4614 0.5012 0.5012 0.4369 0.4369 0.3315 0.3315 0.2950 0.2950
0.2853 0.2173 0.2173 0.1446 0.1446 0.1185 0.1185 0.1050 0.1050 0.0818
0.0818 0.0800 0.0720 0.0635 0.0635 0.0540
free energy = -0.103383551522E+03 energy without entropy= -0.102760024748E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 38) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.5143587E-02 (-0.4800935E-02)
number of electron 97.9999980 magnetization
augmentation part 8.7234228 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5613
2.5876 2.5876 2.1357 2.1357 0.9120 0.9120 0.8021 0.8021 0.5979 0.5979
0.6378 0.6378 0.4545 0.4545 0.4302 0.4302 0.4071 0.4071 0.2944 0.2944
0.2903 0.2903 0.2176 0.2176 0.1446 0.1446 0.1185 0.1185 0.1050 0.1050
0.0818 0.0818 0.0800 0.0720 0.0635 0.0635 0.0540
free energy = -0.103378407935E+03 energy without entropy= -0.102771667008E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 39) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2269479E-02 (-0.1338111E-02)
number of electron 97.9999978 magnetization
augmentation part 8.6552770 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5861
3.0592 2.4773 2.2729 2.2729 1.0737 1.0737 0.8147 0.8147 0.6024 0.6024
0.6524 0.6524 0.4583 0.4583 0.4719 0.4719 0.4227 0.4227 0.3804 0.2945
0.2945 0.2797 0.2797 0.2175 0.2175 0.1446 0.1446 0.1185 0.1185 0.1050
0.1050 0.0818 0.0818 0.0800 0.0720 0.0635 0.0635 0.0540
free energy = -0.103380677413E+03 energy without entropy= -0.102764466897E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 40) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2389862E-02 (-0.8043764E-03)
number of electron 97.9999979 magnetization
augmentation part 8.6886059 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5973
3.2255 2.3439 2.1885 2.1885 1.2768 1.2768 0.8228 0.8228 0.7611 0.6352
0.6352 0.5888 0.5888 0.4599 0.4599 0.4778 0.4778 0.4379 0.4379 0.3650
0.2945 0.2945 0.2827 0.2827 0.2175 0.2175 0.1446 0.1446 0.1185 0.1185
0.1050 0.1050 0.0818 0.0818 0.0800 0.0720 0.0635 0.0635 0.0540
free energy = -0.103383067276E+03 energy without entropy= -0.102778414437E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 41) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.4578329E-02 (-0.4026751E-03)
number of electron 97.9999980 magnetization
augmentation part 8.7174179 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6141
3.3175 2.5958 2.5958 1.8436 1.8436 0.9695 0.9695 0.8165 0.8165 0.6433
0.6433 0.4604 0.4604 0.5520 0.5520 0.4745 0.4745 0.4987 0.4181 0.4181
0.3831 0.2945 0.2945 0.2801 0.2801 0.2175 0.2175 0.1446 0.1446 0.1185
0.1185 0.1050 0.1050 0.0818 0.0818 0.0800 0.0720 0.0635 0.0635 0.0540
free energy = -0.103387645604E+03 energy without entropy= -0.102797088582E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 42) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.4321578E-02 (-0.6230522E-03)
number of electron 97.9999979 magnetization
augmentation part 8.6909026 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6508
4.3632 2.6757 2.3609 1.9893 1.9893 1.0798 1.0798 0.8098 0.8098 0.7688
0.6342 0.6342 0.5565 0.5565 0.4602 0.4602 0.4893 0.4893 0.4362 0.4362
0.3933 0.3933 0.2945 0.2945 0.2807 0.2807 0.2175 0.2175 0.1446 0.1446
0.1185 0.1185 0.1050 0.1050 0.0818 0.0818 0.0800 0.0720 0.0635 0.0635
0.0540
free energy = -0.103383324026E+03 energy without entropy= -0.102773466394E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 43) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2418000E-02 (-0.2941028E-03)
number of electron 97.9999978 magnetization
augmentation part 8.6638816 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6585
4.4815 2.6621 2.3922 2.0242 2.0242 1.1432 1.1432 0.8114 0.8114 0.6338
0.6338 0.6938 0.6938 0.4604 0.4604 0.5232 0.5232 0.5172 0.5172 0.4480
0.4480 0.4163 0.3741 0.2945 0.2945 0.2812 0.2812 0.2175 0.2175 0.1446
0.1446 0.1185 0.1185 0.1050 0.1050 0.0818 0.0818 0.0800 0.0720 0.0635
0.0635 0.0540
free energy = -0.103385742026E+03 energy without entropy= -0.102763132775E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 44) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1493646E-03 (-0.1653291E-03)
number of electron 97.9999979 magnetization
augmentation part 8.6752673 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6996
5.2649 2.6772 2.6135 2.1780 2.1780 1.2900 1.2900 0.8115 0.8115 0.8533
0.8533 0.6345 0.6345 0.4604 0.4604 0.5342 0.5342 0.5125 0.5125 0.4602
0.4602 0.4342 0.4342 0.3719 0.2945 0.2945 0.2811 0.2811 0.2175 0.2175
0.1446 0.1446 0.1185 0.1185 0.1050 0.1050 0.0818 0.0818 0.0800 0.0720
0.0635 0.0635 0.0540
free energy = -0.103385592662E+03 energy without entropy= -0.102773962146E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 45) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.8821622E-03 (-0.2900529E-04)
number of electron 97.9999979 magnetization
augmentation part 8.6802246 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7323
6.3052 2.5828 2.5828 2.2626 2.2626 1.3094 1.1817 1.1817 0.8099 0.8099
0.8308 0.8308 0.6342 0.6342 0.4604 0.4604 0.5384 0.5384 0.5096 0.5096
0.4533 0.4533 0.4533 0.4330 0.3735 0.2945 0.2945 0.2811 0.2811 0.2175
0.2175 0.1446 0.1446 0.1185 0.1185 0.1050 0.1050 0.0818 0.0818 0.0800
0.0720 0.0635 0.0635 0.0540
free energy = -0.103386474824E+03 energy without entropy= -0.102775287003E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 46) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.4880147E-03 (-0.1117531E-03)
number of electron 97.9999978 magnetization
augmentation part 8.6604260 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7184
6.4625 2.8806 2.1726 2.1726 1.7304 1.0919 1.0919 0.7579 0.7579 0.7828
0.7828 0.6045 0.6045 0.5341 0.5341 0.6315 0.4633 0.4633 0.4812 0.4450
0.4450 0.4039 0.3305 0.3305 0.2499 0.2499 0.1979 0.1871 0.0184 0.0326
0.1194 0.1194 0.0514 0.1004 0.0819 0.0819 0.0866 0.0708 0.0708 0.0637
free energy = -0.103386962838E+03 energy without entropy= -0.102769267349E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 47) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.5139465E-03 (-0.3854603E-04)
number of electron 97.9999979 magnetization
augmentation part 8.6721570 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7465
6.7387 3.1384 2.1923 2.1923 2.0913 1.2315 1.2315 0.8442 0.8442 0.7497
0.7497 0.6061 0.6061 0.6736 0.5265 0.5265 0.4690 0.4690 0.4831 0.4831
0.4781 0.4526 0.4037 0.3202 0.3202 0.2481 0.2481 0.1978 0.1871 0.0190
0.1198 0.1198 0.0355 0.0502 0.1017 0.0869 0.0819 0.0819 0.0709 0.0709
0.0637
free energy = -0.103386448892E+03 energy without entropy= -0.102773976708E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 48) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.3581912E-03 (-0.7103954E-05)
number of electron 97.9999979 magnetization
augmentation part 8.6743876 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7618
7.0143 3.2778 2.2870 2.2870 2.0411 1.2034 1.2034 1.0666 0.7328 0.7328
0.7818 0.7818 0.6022 0.6022 0.6881 0.5532 0.5532 0.5095 0.5095 0.4980
0.4520 0.3575 0.3575 0.4016 0.3559 0.3559 0.2478 0.2478 0.2099 0.1854
0.0189 0.1217 0.1217 0.0356 0.0478 0.1001 0.0637 0.0699 0.0699 0.0818
0.0818 0.0872
free energy = -0.103386807083E+03 energy without entropy= -0.102774189719E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 49) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) :-0.9087585E-04 (-0.3280435E-05)
number of electron 97.9999979 magnetization
augmentation part 8.6764999 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7857
7.3570 3.4435 2.2867 2.2867 2.1999 1.2434 1.2434 1.1253 1.1253 0.8221
0.8221 0.6999 0.6999 0.6268 0.6268 0.5124 0.5124 0.5640 0.5040 0.5040
0.4889 0.4536 0.3966 0.3797 0.3797 0.3482 0.3482 0.2498 0.2498 0.2014
0.1848 0.0190 0.1217 0.1217 0.0359 0.0467 0.1007 0.0637 0.0705 0.0705
0.0817 0.0817 0.0868
free energy = -0.103386897959E+03 energy without entropy= -0.102774750989E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 50) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) :-0.2835529E-04 (-0.1424810E-05)
number of electron 97.9999979 magnetization
augmentation part 8.6755855 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8197
7.7970 4.0662 2.1616 2.1616 2.2324 2.1211 1.1701 1.1701 0.9642 0.8307
0.8307 0.7224 0.7224 0.6234 0.6234 0.6389 0.6389 0.5149 0.5149 0.4890
0.4890 0.5021 0.4546 0.3961 0.3821 0.3821 0.3399 0.3399 0.2486 0.2486
0.2020 0.1847 0.0194 0.1221 0.1221 0.0379 0.0458 0.1012 0.0637 0.0706
0.0706 0.0817 0.0817 0.0868
free energy = -0.103386926314E+03 energy without entropy= -0.102775117091E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 51) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.2950867E-04 (-0.5509436E-06)
number of electron 97.9999979 magnetization
augmentation part 8.6753534 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8421
7.7713 4.4885 2.3735 1.9472 1.9472 1.7037 1.1330 1.1330 0.8695 0.8695
0.6665 0.6665 0.8845 0.6578 0.6578 0.5811 0.5811 0.5152 0.5152 0.5163
0.4002 0.4002 0.3964 0.3342 0.3342 0.2558 0.1809 0.0172 0.0253 0.1179
0.1002 0.1002 0.1043 0.0371 0.0468 0.0767 0.0767 0.0808 0.0567 0.0647
free energy = -0.103386955823E+03 energy without entropy= -0.102775025150E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 52) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.9837244E-05 (-0.2982521E-06)
number of electron 97.9999979 magnetization
augmentation part 8.6753534 magnetization
free energy = -0.103386965660E+03 energy without entropy= -0.102774782076E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201 0.7089 0.6991
(the norm of the test charge is 1.0000)
1-112.0811 2 -79.7610 3 -40.1104 4 -42.5666 5 -42.2946
6 -41.9759 7 -41.5306 8 -42.7158 9 -42.1348 10 -44.5340
11 -41.1019 12 -41.2817 13 -41.0461 14 -42.8997 15 -39.9659
16 -40.8437 17 -41.1501 18 -41.3851 19 -39.8876 20 -40.9427
21 -42.8754 22 -40.9736 23 -40.8560 24 -42.0305 25 -41.7724
26 -40.0620 27 -41.4737 28 -41.1272 29 -74.0119 30 -74.6756
31 -75.5345 32 -75.5703 33 -62.2082 34 -60.5583 35 -60.3990
36 -59.8760 37 -61.9406 38 -60.4650 39 -61.2388 40 -62.4678
E-fermi : -5.4982 XC(G=0): -2.3989 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.6375 2.00000
2 -26.5593 2.00000
3 -26.5302 2.00000
4 -26.4209 2.00000
5 -26.3306 2.00000
6 -21.0998 2.00000
7 -20.4072 2.00000
8 -19.6453 2.00000
9 -17.2012 2.00000
10 -16.4639 2.00000
11 -16.0264 2.00000
12 -15.9165 2.00000
13 -15.3578 2.00000
14 -14.9366 2.00000
15 -14.8887 2.00000
16 -14.4283 2.00000
17 -13.9666 2.00000
18 -12.5688 2.00000
19 -10.0623 2.00000
20 -10.0376 2.00000
21 -9.5588 2.00000
22 -9.2765 2.00000
23 -9.2381 2.00000
24 -8.6243 2.00000
25 -8.2949 2.00000
26 -8.1094 2.00000
27 -8.0366 2.00000
28 -7.9967 2.00000
29 -7.9430 2.00000
30 -7.7797 2.00000
31 -7.7692 2.00000
32 -7.7306 2.00000
33 -7.7129 2.00000
34 -7.3520 2.00000
35 -6.7356 2.00000
36 -6.2907 2.00000
37 -5.8696 2.02467
38 -5.8338 2.03903
39 -5.7162 2.06425
40 -5.6723 2.01198
41 -5.6438 1.93846
42 -5.6392 1.92319
43 -5.5797 1.63026
44 -5.5550 1.45976
45 -5.5442 1.37852
46 -5.5406 1.35037
47 -5.5216 1.19667
48 -5.5068 1.07311
49 -5.4981 0.99964
50 -5.4870 0.90532
51 -5.4566 0.65623
52 -5.4523 0.62260
53 -5.4520 0.62037
54 -5.4436 0.55691
55 -5.4365 0.50481
56 -5.4186 0.38188
57 -5.4070 0.30997
58 -5.3892 0.21243
59 -5.3826 0.18025
60 -5.3505 0.05488
61 -5.2624 -0.07022
62 -5.1286 -0.02532
63 -4.7899 -0.00001
64 -4.1928 -0.00000
65 -4.0074 -0.00000
66 -3.0980 -0.00000
67 -2.7546 -0.00000
68 -2.6574 -0.00000
69 -2.5123 -0.00000
70 -2.1597 -0.00000
71 -2.0336 -0.00000
72 -1.9950 -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
-25.916 -0.041 0.045 -0.048 -0.006 8.048 0.020 -0.021
-0.041 -25.895 -0.033 -0.037 0.045 0.020 8.038 0.016
0.045 -0.033 -25.949 -0.016 0.059 -0.021 0.016 8.064
-0.048 -0.037 -0.016 -25.992 -0.028 0.023 0.018 0.008
-0.006 0.045 0.059 -0.028 -25.913 0.003 -0.021 -0.028
8.048 0.020 -0.021 0.023 0.003 2.201 -0.005 0.008
0.020 8.038 0.016 0.018 -0.021 -0.005 2.206 -0.005
-0.021 0.016 8.064 0.008 -0.028 0.008 -0.005 2.194
0.023 0.018 0.008 8.084 0.014 -0.010 -0.008 -0.003
0.003 -0.021 -0.028 0.014 8.047 0.000 0.009 0.011
-0.003 -0.003 -0.001 0.001 -0.003 0.006 0.008 0.003
0.009 0.011 0.004 0.003 0.011 -0.012 -0.015 -0.005
0.000 0.000 -0.002 -0.000 -0.004 0.009 0.009 0.007
-0.000 0.004 -0.000 0.000 -0.000 -0.002 -0.012 0.007
0.004 -0.000 -0.000 -0.000 0.000 -0.012 -0.002 -0.004
0.001 0.000 -0.003 0.000 -0.005 0.014 0.016 0.011
0.000 0.006 0.000 0.001 -0.000 -0.003 -0.020 0.011
0.006 0.000 -0.000 0.000 0.001 -0.019 -0.003 -0.006
total augmentation occupancy for first ion, spin component: 1
2.003 0.003 0.001 -0.001 0.001 0.011 0.008 0.005 -0.005 0.005 -0.009 -0.009 0.044 -0.019 -0.026 -0.017
0.003 2.004 0.001 -0.001 0.002 0.008 0.014 0.002 -0.005 0.009 -0.011 -0.011 0.059 -0.038 -0.019 -0.025
0.001 0.001 2.002 0.000 0.001 0.005 0.002 0.007 0.001 0.005 -0.004 -0.004 0.039 -0.020 -0.006 -0.019
-0.001 -0.001 0.000 2.002 0.001 -0.005 -0.005 0.001 0.007 0.001 0.003 -0.000 -0.020 0.009 0.008 0.009
0.001 0.002 0.001 0.001 2.004 0.005 0.009 0.005 0.001 0.014 -0.009 -0.010 0.079 -0.025 -0.025 -0.039
0.011 0.008 0.005 -0.005 0.005 0.031 0.016 0.012 -0.019 0.006 -0.032 -0.012 0.192 -0.064 -0.197 -0.060
0.008 0.014 0.002 -0.005 0.009 0.016 0.036 -0.001 -0.018 0.019 -0.041 -0.013 0.230 -0.220 -0.061 -0.072
0.005 0.002 0.007 0.001 0.005 0.012 -0.001 0.019 0.006 0.018 -0.022 -0.004 0.146 0.074 -0.047 -0.035
-0.005 -0.005 0.001 0.007 0.001 -0.019 -0.018 0.006 0.024 0.010 0.030 0.008 -0.058 0.140 0.148 0.029
0.005 0.009 0.005 0.001 0.014 0.006 0.019 0.018 0.010 0.042 -0.040 -0.008 0.280 -0.033 0.052 -0.069
-0.009 -0.011 -0.004 0.003 -0.009 -0.032 -0.041 -0.022 0.030 -0.040 2.003 0.018 -0.248 0.113 0.102 0.171
-0.009 -0.011 -0.004 -0.000 -0.010 -0.012 -0.013 -0.004 0.008 -0.008 0.018 0.007 -0.109 0.068 0.061 0.037
0.044 0.059 0.039 -0.020 0.079 0.192 0.230 0.146 -0.058 0.280 -0.248 -0.109 2.722 -0.842 -0.694 -0.723
-0.019 -0.038 -0.020 0.009 -0.025 -0.064 -0.220 0.074 0.140 -0.033 0.113 0.068 -0.842 1.630 0.315 0.295
-0.026 -0.019 -0.006 0.008 -0.025 -0.197 -0.061 -0.047 0.148 0.052 0.102 0.061 -0.694 0.315 1.476 0.247
-0.017 -0.025 -0.019 0.009 -0.039 -0.060 -0.072 -0.035 0.029 -0.069 0.171 0.037 -0.723 0.295 0.247 0.231
0.009 0.018 0.013 -0.002 0.011 0.037 0.056 -0.005 -0.043 0.010 -0.085 -0.024 0.295 -0.364 -0.213 -0.115
0.012 0.009 0.000 -0.002 0.015 0.050 0.036 0.006 -0.044 -0.003 -0.075 -0.022 0.248 -0.214 -0.338 -0.100
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald -5.29296 -337.53606 307.43326 81.65856 -112.39443 39.13730
Hartree 1411.24282 887.65805 1786.84191 36.68048 -46.32265 -39.57032
E(xc) -345.88928 -344.76613 -346.96709 0.56037 -0.51605 0.90540
Local -2503.04385 -1607.58702 -3176.12732 -103.34669 145.09403 -8.01438
n-local -8.35567 4.86505 2.00758 -4.76948 -6.05522 -5.40820
augment 189.24293 187.44091 188.63330 0.36813 0.75261 0.02619
Kinetic 1205.85781 1151.88666 1203.08561 -24.38467 20.22965 1.60776
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -44.1303232 -45.9306727 -22.9848858 -13.2332904 0.7879403 -11.3162454
in kB -20.9495121 -21.8041726 -10.9113668 -6.2820972 0.3740504 -5.3720390
external PRESSURE = -17.8883505 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.562E+02 -.266E+03 0.976E+02 -.596E+02 0.270E+03 -.101E+03 0.230E+01 -.290E+01 0.253E+01 -.222E-02 -.249E-02 0.104E-02
-.292E+02 0.529E+02 -.249E+02 0.298E+02 -.521E+02 0.254E+02 -.787E+00 -.109E+01 -.770E+00 -.104E-02 0.143E-02 0.939E-03
0.129E+02 0.118E+01 -.200E+01 -.119E+02 0.555E+00 0.117E+01 0.952E+00 0.190E+01 -.962E+00 0.138E-03 -.313E-03 0.329E-03
0.502E+01 0.125E+02 -.149E+02 -.505E+01 -.129E+02 0.164E+02 0.115E+00 0.398E+00 -.190E+01 0.479E-03 0.327E-03 0.605E-03
-.296E+00 -.296E+02 0.550E+01 0.238E+00 0.279E+02 -.483E+01 0.841E-02 -.330E+00 0.132E+00 0.349E-04 -.420E-03 -.133E-03
-.104E+02 0.376E+02 0.720E+01 0.105E+02 -.375E+02 -.774E+01 -.154E+01 0.245E+01 0.708E+00 0.138E-02 -.960E-04 -.420E-03
-.447E+01 -.367E+01 -.331E+01 0.450E+01 0.369E+01 0.318E+01 0.781E-02 0.318E-01 -.199E-01 -.177E-03 -.544E-03 -.417E-03
0.712E+01 -.119E+01 0.166E+02 -.750E+01 0.263E+01 -.188E+02 0.453E+00 -.157E+01 0.215E+01 0.425E-03 0.322E-03 0.563E-05
0.283E+02 -.883E+01 0.794E+01 -.295E+02 0.924E+01 -.824E+01 0.340E+01 -.112E+01 0.940E+00 -.941E-03 0.244E-03 -.370E-04
0.158E+02 0.561E+02 0.240E+01 -.178E+02 -.612E+02 -.227E+01 0.207E+01 0.549E+01 -.808E-01 -.987E-05 0.359E-04 -.289E-03
-.106E+02 0.188E+02 -.439E+01 0.837E+01 -.178E+02 0.260E+01 -.101E+01 0.454E+00 -.899E+00 -.674E-04 0.417E-03 0.106E-02
0.628E+01 0.833E+01 0.280E+01 -.619E+01 -.824E+01 -.268E+01 0.159E-01 -.722E-02 0.100E-01 0.556E-03 0.744E-04 0.352E-03
0.825E+00 0.125E+02 0.994E+01 0.110E+01 -.117E+02 -.927E+01 0.196E+01 0.701E+00 0.588E+00 -.876E-04 -.176E-04 0.797E-03
0.130E+01 0.141E+02 0.187E+01 -.919E+00 -.151E+02 -.119E+01 -.533E+00 0.117E+01 -.298E+00 0.481E-03 0.288E-03 0.230E-03
0.155E+01 -.296E+01 -.475E+01 -.102E+01 0.422E+01 0.428E+01 0.962E+00 0.247E+01 -.697E+00 -.482E-04 -.214E-03 0.158E-03
0.103E+02 0.439E+01 -.624E+01 -.109E+02 -.551E+01 0.677E+01 0.174E+01 0.309E+01 -.149E+01 -.557E-04 0.766E-05 -.172E-03
-.118E+01 -.475E+01 -.544E+00 0.118E+01 0.473E+01 0.537E+00 0.290E-03 0.891E-02 0.655E-02 -.243E-04 0.789E-04 -.829E-04
0.628E+01 -.617E+01 0.350E+01 -.618E+01 0.607E+01 -.351E+01 0.520E-02 0.644E-02 -.154E-02 0.307E-03 -.349E-03 0.417E-03
-.888E+01 -.260E+02 0.555E+01 0.836E+01 0.247E+02 -.515E+01 -.955E+00 -.239E+01 0.769E+00 -.206E-04 -.208E-03 0.163E-03
-.268E+02 0.226E+01 0.130E+01 0.249E+02 -.283E+01 -.181E+01 -.197E+01 -.673E+00 -.565E+00 -.491E-03 -.185E-03 0.662E-03
-.540E+02 -.132E+02 -.465E+02 0.569E+02 0.142E+02 0.490E+02 -.230E+01 -.225E+01 -.183E+01 -.158E-03 -.182E-03 -.946E-04
0.888E+01 0.117E+02 0.773E+01 -.673E+01 -.128E+02 -.581E+01 0.102E+01 -.480E+00 0.776E+00 0.176E-03 0.265E-03 0.793E-03
-.616E+01 -.245E+02 0.692E+01 0.682E+01 0.257E+02 -.749E+01 -.175E+01 -.311E+01 0.154E+01 -.692E-04 -.178E-03 -.155E-03
0.121E+02 0.290E+02 -.297E+02 -.126E+02 -.305E+02 0.305E+02 0.135E+01 0.314E+01 -.168E+01 0.246E-03 0.160E-03 -.103E-04
-.873E+01 -.125E+02 -.694E+01 0.758E+01 0.120E+02 0.702E+01 -.200E+00 -.104E+00 0.504E-01 0.116E-03 -.188E-03 -.339E-03
-.951E+00 -.225E+02 0.785E+01 0.471E-01 0.207E+02 -.699E+01 -.962E+00 -.186E+01 0.947E+00 0.124E-03 -.262E-03 0.222E-03
0.188E+01 0.613E+01 0.107E+01 -.182E+01 -.573E+01 -.877E+00 0.957E-02 -.361E-01 -.149E-01 -.623E-04 0.172E-02 0.806E-03
-.879E+00 -.328E+01 -.849E+00 0.871E+00 0.331E+01 0.792E+00 -.108E-01 0.823E-02 -.137E-01 0.218E-03 -.104E-03 0.461E-03
-.687E+02 -.113E+03 0.328E+02 0.782E+02 0.138E+03 -.358E+02 -.136E+02 -.350E+02 0.432E+01 -.702E-03 -.122E-02 -.718E-03
0.658E+02 0.495E+02 0.151E+02 -.684E+02 -.527E+02 -.185E+02 0.471E+01 0.579E+01 0.610E+01 0.106E-02 0.465E-03 -.189E-02
0.116E+03 -.282E+02 0.577E+02 -.126E+03 0.283E+02 -.623E+02 0.167E+02 0.480E+00 0.701E+01 0.206E-02 -.125E-02 -.135E-02
-.848E+02 -.647E+02 -.375E+02 0.940E+02 0.633E+02 0.431E+02 -.157E+02 0.129E+01 -.905E+01 0.188E-03 -.232E-02 -.248E-02
0.823E+01 0.722E+02 0.117E+02 -.138E+02 -.646E+02 -.338E+01 0.666E+01 -.875E+01 -.810E+01 0.322E-02 -.114E-02 -.152E-02
0.301E+02 0.130E+03 -.516E+00 -.279E+02 -.125E+03 0.689E-01 0.184E+01 0.473E+01 -.903E+00 -.312E-03 -.385E-03 -.929E-03
0.747E+02 0.167E+01 0.326E+02 -.823E+02 -.170E+01 -.373E+02 0.127E+02 0.186E+00 0.801E+01 0.187E-02 -.175E-02 0.342E-02
-.658E+02 0.165E+03 -.723E+02 0.623E+02 -.177E+03 0.700E+02 0.397E+01 0.127E+02 0.278E+01 -.107E-02 -.140E-02 -.395E-03
-.179E+02 0.135E+02 -.119E+02 0.312E+02 -.180E+02 0.154E+02 -.155E+02 0.529E+01 -.416E+01 -.141E-03 0.613E-04 0.874E-03
-.557E+02 0.216E+01 -.352E+02 0.633E+02 -.125E+01 0.406E+02 -.127E+02 -.114E+01 -.867E+01 -.118E-02 -.341E-02 0.295E-02
-.938E+01 -.544E+02 -.339E+02 0.107E+02 0.629E+02 0.326E+02 -.274E+01 -.122E+02 -.102E+01 0.795E-03 0.590E-03 -.412E-03
0.427E+01 0.726E+01 0.409E+01 -.431E+01 -.718E+01 -.423E+01 0.695E-01 -.124E+00 0.208E+00 -.150E-03 0.184E-03 0.428E-03
-----------------------------------------------------------------------------------------------
0.928E+01 0.233E+02 0.355E+01 -.142E-13 -.586E-13 0.560E-13 -.928E+01 -.233E+02 -.356E+01 0.486E-02 -.120E-01 0.486E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.73600 7.41664 7.85737 -1.091393 0.853099 -1.024675
-9.04276 -0.01741 24.18086 -0.153191 -0.313340 -0.283697
3.30967 4.77547 3.62323 1.881646 3.628654 -1.798204
2.41928 13.33249 3.63670 0.085160 -0.018189 -0.335243
2.20895 6.27500 10.22830 -0.049910 -2.014622 0.794825
2.54192 0.62435 9.97902 -1.460260 2.584590 0.166595
7.18578 4.79279 12.45520 0.039897 0.052695 -0.145730
2.33162 14.06757 1.94841 0.068115 -0.130497 -0.031056
11.15925 3.73003 3.63710 2.206606 -0.714177 0.636744
5.43449 15.36954 0.66378 0.127394 0.323678 0.051341
5.82413 14.31492 4.95915 -3.272824 1.456109 -2.686717
-0.36650 15.41887 7.29427 0.114385 0.081948 0.133780
6.28834 1.56550 4.01448 3.882437 1.414594 1.256541
2.46645 13.55821 2.67521 -0.152777 0.163874 0.375858
6.39106 4.96392 1.53550 1.490129 3.731164 -1.166418
12.37210 5.80812 1.79741 1.097079 1.962388 -0.961307
7.08691 9.25032 14.65451 -0.000250 -0.012520 0.000359
1.10279 4.67343 6.20163 0.101613 -0.094612 -0.014355
6.74574 5.85789 1.26198 -1.479866 -3.662690 1.171154
7.29163 1.91086 4.29865 -3.879600 -1.238218 -1.080006
9.00519 6.66130 9.09711 0.542489 -1.182817 0.640217
4.86988 14.76444 4.16450 3.167871 -1.573554 2.696577
12.75410 6.48905 1.46349 -1.095914 -1.979618 0.968107
14.38608 3.00860 0.26839 0.867504 1.676448 -0.837939
2.08986 4.80711 14.23585 -1.347099 -0.603401 0.128261
3.75407 5.64648 3.18317 -1.865551 -3.634259 1.803685
5.61232 11.98853 7.82439 0.066171 0.370900 0.174791
13.96592 9.33871 6.38618 -0.019083 0.039044 -0.070537
6.29901 2.62493 0.50238 -4.126746 -10.670569 1.277893
13.82351 -12.31375 -16.90324 2.024191 2.596031 2.707964
0.59747 18.90687 40.34557 6.774679 0.576574 2.401503
47.25706 -40.76145 26.03073 -6.485532 -0.071722 -3.487415
1.85603 1.73365 10.35995 1.070443 -1.192322 0.249265
5.82128 1.39173 0.64269 3.998622 10.294692 -1.350279
4.40964 2.62785 5.40109 5.132960 0.152541 3.277374
8.38057 5.71857 8.63941 0.484074 0.316460 0.542763
12.32953 3.34279 3.96065 -2.181729 0.725408 -0.640165
35.84077 2.66377 -8.70149 -5.183920 -0.224372 -3.311240
14.79913 4.02345 14.68405 -1.402707 -3.627301 -2.302283
-47.04435 56.81529 -12.32910 0.024887 -0.042089 0.071673
-----------------------------------------------------------------------------------
total drift: 0.006616 -0.000441 -0.007518
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -103.3869656602 eV
energy without entropy= -102.7747820765 energy(sigma->0) = -103.18290447
d Force = 0.4450898E+04[-0.301E+02, 0.893E+04] d Energy = 0.9753489E+02 0.435E+04
d Force = 0.7213351E+04[ 0.216E+03, 0.142E+05] d Ewald = 0.3870337E+03 0.683E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.326E+02 g(Stress)= 0.000E+00
retain information from N= 3 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 0.6132
eigenvalue spectrum of G is 0.0001 0.9198 0.9198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1516900E+02 (-0.1785842E+03)
number of electron 98.0000000 magnetization
augmentation part 8.8746063 magnetization
free energy = -0.118555953489E+03 energy without entropy= -0.118212650043E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 2) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.5806294E+02 (-0.3210190E+02)
number of electron 98.0000023 magnetization
augmentation part 9.7855004 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4977
0.4977
free energy = -0.176618897509E+03 energy without entropy= -0.176563421924E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 3) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.4082091E+02 (-0.1418416E+02)
number of electron 98.0000013 magnetization
augmentation part 9.6493640 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3948
0.3948 0.3948
free energy = -0.135797983200E+03 energy without entropy= -0.135688981685E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 4) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1353496E+02 (-0.7519240E+01)
number of electron 97.9999999 magnetization
augmentation part 8.9950588 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3947
0.4958 0.4958 0.1925
free energy = -0.122263026469E+03 energy without entropy= -0.122184260879E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 5) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1476552E+01 (-0.3546195E+01)
number of electron 98.0000011 magnetization
augmentation part 9.5243517 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3723
0.5266 0.5266 0.3076 0.1285
free energy = -0.123739578179E+03 energy without entropy= -0.123772729803E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 6) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2478916E+01 (-0.4573423E+01)
number of electron 97.9999988 magnetization
augmentation part 8.5584616 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3150
0.4867 0.4867 0.3603 0.1465 0.0948
free energy = -0.121260661995E+03 energy without entropy= -0.121052953342E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 7) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.5280335E+00 (-0.1833721E+01)
number of electron 98.0000019 magnetization
augmentation part 9.3459363 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3249
0.5976 0.5976 0.3362 0.1679 0.1679 0.0821
free energy = -0.120732628473E+03 energy without entropy= -0.120521591507E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 8) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1479947E+01 (-0.7883720E+00)
number of electron 98.0000014 magnetization
augmentation part 9.5229896 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3411
0.7392 0.7392 0.2947 0.2947 0.1121 0.1039 0.1039
free energy = -0.119252681816E+03 energy without entropy= -0.119000847845E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 9) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1120176E+01 (-0.4968091E+00)
number of electron 98.0000005 magnetization
augmentation part 8.9772829 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3316
0.7426 0.7426 0.3516 0.3516 0.1475 0.1475 0.0847 0.0847
free energy = -0.118132506275E+03 energy without entropy= -0.117674766914E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 10) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.5541012E+00 (-0.1190687E+01)
number of electron 98.0000012 magnetization
augmentation part 9.3207843 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3387
0.8020 0.8020 0.4260 0.4260 0.1756 0.1756 0.0872 0.0872 0.0669
free energy = -0.118686607507E+03 energy without entropy= -0.118560030677E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 11) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.4606108E+00 (-0.2766336E+00)
number of electron 98.0000015 magnetization
augmentation part 9.2496596 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3624
1.0063 1.0063 0.4272 0.4272 0.2004 0.2004 0.1263 0.0879 0.0879 0.0542
free energy = -0.119147218280E+03 energy without entropy= -0.118954103727E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 12) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.2704598E-02 (-0.3996844E+00)
number of electron 97.9999990 magnetization
augmentation part 8.4910987 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3663
1.1506 1.1506 0.4345 0.3163 0.3163 0.1733 0.1733 0.1050 0.0757 0.0757
0.0577
free energy = -0.119144513683E+03 energy without entropy= -0.119123405973E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 13) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1418484E+01 (-0.4973828E+00)
number of electron 97.9999997 magnetization
augmentation part 8.9417833 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3753
1.2835 1.2835 0.4170 0.4170 0.2978 0.1842 0.1842 0.1115 0.1115 0.0789
0.0789 0.0562
free energy = -0.117726029325E+03 energy without entropy= -0.117352025183E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 14) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.9023508E+00 (-0.4355932E+00)
number of electron 97.9999991 magnetization
augmentation part 8.6467909 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3716
1.2995 1.2995 0.4873 0.4873 0.3608 0.1917 0.1917 0.1156 0.1156 0.0826
0.0826 0.0616 0.0543
free energy = -0.118628380148E+03 energy without entropy= -0.118269858849E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 15) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1264628E+01 (-0.2277933E+00)
number of electron 98.0000005 magnetization
augmentation part 9.1306797 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3776
1.3842 1.3842 0.5539 0.5539 0.3413 0.2410 0.1637 0.1637 0.1168 0.0913
0.0913 0.0730 0.0730 0.0556
free energy = -0.117363752485E+03 energy without entropy= -0.116728638292E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 16) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.3491986E+00 (-0.1793079E+00)
number of electron 98.0000012 magnetization
augmentation part 9.3287688 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3871
1.7228 1.2364 0.6186 0.6186 0.3399 0.3399 0.1771 0.1771 0.1025 0.1025
0.1039 0.0754 0.0754 0.0617 0.0543
free energy = -0.117712951115E+03 energy without entropy= -0.117224337324E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 17) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.1345061E+00 (-0.2237980E+00)
number of electron 98.0000006 magnetization
augmentation part 9.0621869 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3695
1.7254 1.2369 0.6370 0.6370 0.3425 0.3425 0.1794 0.1794 0.1072 0.1072
0.1044 0.0767 0.0767 0.0569 0.0511 0.0511
free energy = -0.117847457203E+03 energy without entropy= -0.117312711693E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 18) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.2307923E+00 (-0.1508822E-01)
number of electron 98.0000008 magnetization
augmentation part 9.1139126 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3718
1.7211 1.2624 0.7164 0.7164 0.3037 0.3037 0.2202 0.2202 0.2106 0.1095
0.1095 0.0851 0.0851 0.0712 0.0712 0.0548 0.0600
free energy = -0.117616664860E+03 energy without entropy= -0.117006097443E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 19) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2253775E+00 (-0.5665300E-01)
number of electron 98.0000003 magnetization
augmentation part 8.9975124 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3901
1.9352 1.2148 0.8344 0.8344 0.3653 0.3653 0.3665 0.1841 0.1841 0.1093
0.1093 0.0912 0.0912 0.0764 0.0764 0.0683 0.0549 0.0613
free energy = -0.117391287348E+03 energy without entropy= -0.116695804873E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 20) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.1928045E+00 (-0.4551418E-01)
number of electron 97.9999994 magnetization
augmentation part 8.6906372 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3815
1.9542 1.2252 0.8358 0.8358 0.3868 0.3868 0.3374 0.1953 0.1953 0.1652
0.1094 0.1094 0.0856 0.0856 0.0909 0.0679 0.0679 0.0549 0.0596
free energy = -0.117584091800E+03 energy without entropy= -0.117063372886E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 21) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1572565E+00 (-0.2207187E-01)
number of electron 97.9999997 magnetization
augmentation part 8.7995696 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3663
1.9501 1.2283 0.8266 0.8266 0.3892 0.3892 0.3218 0.1987 0.1987 0.1962
0.1083 0.1083 0.1004 0.0850 0.0850 0.0693 0.0693 0.0550 0.0595 0.0595
free energy = -0.117426835273E+03 energy without entropy= -0.116820400303E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 22) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1069224E+00 (-0.2164468E-01)
number of electron 98.0000002 magnetization
augmentation part 8.9866011 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3613
1.9382 1.2177 0.8351 0.8351 0.3717 0.3717 0.3379 0.2443 0.2443 0.1896
0.1896 0.1143 0.1143 0.0886 0.0886 0.0779 0.0779 0.0681 0.0681 0.0549
0.0596
free energy = -0.117319912824E+03 energy without entropy= -0.116643833980E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 23) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2556511E-01 (-0.9835264E-02)
number of electron 98.0000007 magnetization
augmentation part 9.1020570 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3900
1.9890 1.2018 1.0116 1.0116 0.5510 0.5510 0.3052 0.3052 0.3092 0.1904
0.1904 0.1619 0.1116 0.1116 0.0871 0.0871 0.0837 0.0693 0.0693 0.0549
0.0665 0.0599
free energy = -0.117345477934E+03 energy without entropy= -0.116675053382E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 24) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.5566621E-01 (-0.1123982E-01)
number of electron 98.0000006 magnetization
augmentation part 9.0438669 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4020
2.0798 1.2028 1.2028 1.2066 0.5937 0.5937 0.2945 0.2945 0.2583 0.2583
0.1849 0.1849 0.1108 0.1108 0.0869 0.0869 0.0945 0.0806 0.0694 0.0694
0.0683 0.0549 0.0598
free energy = -0.117401144148E+03 energy without entropy= -0.116707220836E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 25) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2681601E-01 (-0.3771440E-02)
number of electron 98.0000004 magnetization
augmentation part 9.0180972 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3947
2.1253 1.2830 1.1119 1.1119 0.6082 0.6082 0.3531 0.3149 0.3149 0.2292
0.1911 0.1911 0.1545 0.1131 0.1131 0.0874 0.0874 0.0834 0.0691 0.0691
0.0549 0.0598 0.0732 0.0660
free energy = -0.117374328138E+03 energy without entropy= -0.116658480352E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 26) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.3732620E-01 (-0.1006006E-01)
number of electron 98.0000004 magnetization
augmentation part 9.0274750 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4269
2.2858 1.2579 1.2579 1.2292 0.7604 0.7604 0.4211 0.4211 0.3009 0.3009
0.2715 0.1892 0.1892 0.1514 0.1126 0.1126 0.0872 0.0872 0.0835 0.0693
0.0693 0.0549 0.0598 0.0673 0.0719
free energy = -0.117337001933E+03 energy without entropy= -0.116670511218E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 27) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1573154E-01 (-0.2324319E-02)
number of electron 98.0000006 magnetization
augmentation part 9.0815277 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4297
2.3284 1.7500 1.0515 1.0515 0.7934 0.7934 0.5127 0.3411 0.3411 0.2973
0.2973 0.2083 0.1893 0.1893 0.1520 0.1127 0.1127 0.0873 0.0873 0.0835
0.0693 0.0693 0.0549 0.0598 0.0673 0.0721
free energy = -0.117352733473E+03 energy without entropy= -0.116706137248E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 28) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.3505600E-02 (-0.7818127E-03)
number of electron 98.0000006 magnetization
augmentation part 9.0918817 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4534
2.3485 1.9072 1.3113 0.9661 0.8287 0.8287 0.5751 0.5751 0.3291 0.3291
0.3029 0.3029 0.2315 0.1893 0.1893 0.1504 0.1127 0.1127 0.0873 0.0873
0.0835 0.0693 0.0693 0.0549 0.0598 0.0673 0.0721
free energy = -0.117356239073E+03 energy without entropy= -0.116712700812E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 29) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1735024E-02 (-0.2730160E-03)
number of electron 98.0000006 magnetization
augmentation part 9.1134230 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4720
2.3050 2.1931 1.4816 0.9401 0.8633 0.8633 0.5988 0.5988 0.4721 0.3302
0.3302 0.3022 0.3022 0.2309 0.1893 0.1893 0.1503 0.1127 0.1127 0.0873
0.0873 0.0835 0.0693 0.0693 0.0549 0.0598 0.0673 0.0721
free energy = -0.117357974097E+03 energy without entropy= -0.116709391812E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 30) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.5058192E-03 (-0.6287960E-04)
number of electron 98.0000006 magnetization
augmentation part 9.1067792 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4952
2.6356 2.2888 1.4207 0.9586 0.9586 0.7530 0.7530 0.6440 0.6440 0.3996
0.3022 0.3022 0.3331 0.3331 0.2300 0.1893 0.1893 0.1503 0.1127 0.1127
0.0873 0.0873 0.0835 0.0693 0.0693 0.0549 0.0598 0.0673 0.0721
free energy = -0.117358479916E+03 energy without entropy= -0.116707965983E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 31) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.6381504E-03 (-0.1841327E-04)
number of electron 98.0000006 magnetization
augmentation part 9.1063055 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5331
3.1468 2.2605 1.3198 1.3198 1.2176 0.8468 0.8468 0.6161 0.6161 0.5567
0.3023 0.3023 0.3587 0.3231 0.3231 0.2310 0.1893 0.1893 0.1503 0.1127
0.1127 0.0873 0.0873 0.0835 0.0693 0.0693 0.0549 0.0598 0.0673 0.0721
free energy = -0.117359118067E+03 energy without entropy= -0.116710091407E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 32) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.2127330E-04 (-0.5336091E-04)
number of electron 98.0000007 magnetization
augmentation part 9.1190371 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5585
3.5115 2.3715 1.5052 1.5052 1.0399 0.8668 0.8668 0.6776 0.6776 0.5254
0.5254 0.3024 0.3024 0.3553 0.3224 0.3224 0.2309 0.1893 0.1893 0.1503
0.1127 0.1127 0.0873 0.0873 0.0835 0.0693 0.0693 0.0549 0.0598 0.0673
0.0721
free energy = -0.117359096793E+03 energy without entropy= -0.116709762578E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 33) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.2942574E-03 (-0.2482702E-04)
number of electron 98.0000007 magnetization
augmentation part 9.1222542 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5797
3.8598 2.3810 1.6292 1.6292 0.9994 0.9181 0.9181 0.7487 0.7487 0.5639
0.5639 0.3024 0.3024 0.3470 0.3470 0.3274 0.3274 0.2308 0.1893 0.1893
0.1503 0.1127 0.1127 0.0873 0.0873 0.0835 0.0693 0.0693 0.0549 0.0598
0.0673 0.0721
free energy = -0.117359391051E+03 energy without entropy= -0.116707712874E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 34) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.8783052E-04 (-0.9900622E-05)
number of electron 98.0000007 magnetization
augmentation part 9.1159717 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6181
4.0641 2.2465 2.2465 1.8092 1.0023 1.0023 0.9463 0.8028 0.8028 0.6359
0.6069 0.6069 0.3023 0.3023 0.3874 0.3450 0.3266 0.3266 0.2308 0.1893
0.1893 0.1503 0.1127 0.1127 0.0873 0.0873 0.0835 0.0693 0.0693 0.0549
0.0598 0.0673 0.0721
free energy = -0.117359303220E+03 energy without entropy= -0.116706686460E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 35) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1796864E-03 (-0.2211802E-04)
number of electron 98.0000006 magnetization
augmentation part 9.1100730 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6337
4.3835 2.3751 2.3751 1.7543 1.0205 1.0205 0.8831 0.8831 0.7212 0.7212
0.6040 0.6040 0.5653 0.3997 0.3023 0.3023 0.3406 0.3264 0.3264 0.2308
0.1893 0.1893 0.1503 0.1127 0.1127 0.0873 0.0873 0.0835 0.0693 0.0693
0.0549 0.0598 0.0673 0.0721
free energy = -0.117359482907E+03 energy without entropy= -0.116704931379E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 36) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.1715610E-03 (-0.6866762E-05)
number of electron 98.0000006 magnetization
augmentation part 9.1075679 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6657
4.7638 2.6115 2.6115 1.8672 1.0533 1.0533 0.8384 0.8384 0.8542 0.8542
0.6520 0.6520 0.5190 0.5190 0.3023 0.3023 0.3780 0.3416 0.3263 0.3263
0.2308 0.1893 0.1893 0.1503 0.1127 0.1127 0.0873 0.0873 0.0835 0.0693
0.0693 0.0549 0.0598 0.0673 0.0721
free energy = -0.117359654468E+03 energy without entropy= -0.116704186928E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 37) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) : 0.3615623E-05 (-0.2860568E-05)
number of electron 98.0000006 magnetization
augmentation part 9.1075679 magnetization
free energy = -0.117359650852E+03 energy without entropy= -0.116704769394E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201 0.7089 0.6991
(the norm of the test charge is 1.0000)
1-112.2086 2 -79.8522 3 -41.6326 4 -42.7823 5 -41.9846
6 -42.8458 7 -41.6172 8 -42.8877 9 -44.1617 10 -44.6185
11 -40.3449 12 -41.3313 13 -40.8685 14 -43.0853 15 -42.0824
16 -42.7117 17 -41.2571 18 -41.4775 19 -42.0938 20 -40.8163
21 -43.0608 22 -40.3269 23 -42.7004 24 -43.5580 25 -41.8032
26 -41.6414 27 -41.6322 28 -41.2166 29 -73.8648 30 -74.6172
31 -75.6174 32 -75.7015 33 -61.9004 34 -60.3958 35 -58.1142
36 -59.8453 37 -61.6632 38 -58.2048 39 -60.7538 40 -62.5580
E-fermi : -5.5761 XC(G=0): -2.3147 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.3000 2.00000
2 -26.7513 2.00000
3 -26.6809 2.00000
4 -26.6643 2.00000
5 -26.5364 2.00000
6 -26.4471 2.00000
7 -20.9494 2.00000
8 -20.4869 2.00000
9 -18.1776 2.00000
10 -18.0078 2.00000
11 -16.7160 2.00000
12 -16.6040 2.00000
13 -16.0328 2.00000
14 -14.9278 2.00000
15 -14.7089 2.00000
16 -14.0470 2.00000
17 -13.2673 2.00000
18 -12.7689 2.00000
19 -11.2583 2.00000
20 -10.8539 2.00000
21 -10.7776 2.00000
22 -10.2834 2.00000
23 -10.1428 2.00000
24 -9.9351 2.00000
25 -9.7798 2.00000
26 -9.7356 2.00000
27 -8.8957 2.00000
28 -8.8194 2.00000
29 -8.1330 2.00000
30 -7.9922 2.00000
31 -7.8318 2.00000
32 -7.6488 2.00000
33 -7.6272 2.00000
34 -7.3126 2.00000
35 -7.1425 2.00000
36 -6.9325 2.00000
37 -6.3238 2.00000
38 -6.1937 2.00011
39 -6.1665 2.00024
40 -5.9249 2.03336
41 -5.7470 2.00537
42 -5.6955 1.83726
43 -5.6491 1.57444
44 -5.6407 1.51609
45 -5.6303 1.44043
46 -5.6174 1.34134
47 -5.5981 1.18435
48 -5.5891 1.10995
49 -5.5841 1.06747
50 -5.5651 0.90718
51 -5.5569 0.83787
52 -5.5325 0.64009
53 -5.5303 0.62315
54 -5.5167 0.52115
55 -5.5020 0.41801
56 -5.4957 0.37687
57 -5.4827 0.29691
58 -5.4625 0.18939
59 -5.4465 0.11910
60 -5.4147 0.01618
61 -5.3698 -0.05623
62 -4.9491 -0.00009
63 -3.5667 -0.00000
64 -3.2579 -0.00000
65 -2.6100 -0.00000
66 -1.8836 -0.00000
67 -1.8692 -0.00000
68 -1.8518 -0.00000
69 -1.6385 -0.00000
70 -0.6350 -0.00000
71 -0.4642 -0.00000
72 -0.3737 -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
-26.019 -0.042 0.050 -0.052 -0.006 8.103 0.020 -0.024
-0.042 -25.995 -0.036 -0.041 0.050 0.020 8.092 0.017
0.050 -0.036 -26.053 -0.017 0.063 -0.024 0.017 8.119
-0.052 -0.041 -0.017 -26.100 -0.029 0.025 0.020 0.009
-0.006 0.050 0.063 -0.029 -26.015 0.003 -0.024 -0.030
8.103 0.020 -0.024 0.025 0.003 2.176 -0.005 0.009
0.020 8.092 0.017 0.020 -0.024 -0.005 2.181 -0.006
-0.024 0.017 8.119 0.009 -0.030 0.009 -0.006 2.169
0.025 0.020 0.009 8.142 0.015 -0.010 -0.008 -0.003
0.003 -0.024 -0.030 0.015 8.102 0.000 0.010 0.012
-0.003 -0.003 -0.001 0.001 -0.003 0.007 0.009 0.003
0.009 0.011 0.004 0.003 0.011 -0.014 -0.017 -0.005
-0.000 -0.001 -0.002 -0.000 -0.003 0.008 0.009 0.006
-0.000 0.003 -0.001 -0.000 -0.000 -0.002 -0.011 0.006
0.003 -0.000 0.000 -0.001 -0.000 -0.011 -0.002 -0.003
-0.000 -0.001 -0.003 0.000 -0.005 0.013 0.015 0.010
0.000 0.005 -0.001 -0.001 -0.000 -0.003 -0.019 0.011
0.005 0.000 0.000 -0.001 -0.001 -0.018 -0.003 -0.006
total augmentation occupancy for first ion, spin component: 1
2.003 0.002 0.001 -0.001 0.001 0.011 0.008 0.005 -0.004 0.005 -0.009 -0.010 0.051 -0.019 -0.022 -0.022
0.002 2.003 0.001 -0.001 0.002 0.008 0.013 0.002 -0.005 0.009 -0.011 -0.012 0.065 -0.035 -0.019 -0.030
0.001 0.001 2.002 0.000 0.000 0.005 0.002 0.006 0.000 0.004 -0.004 -0.004 0.036 -0.015 -0.011 -0.017
-0.001 -0.001 0.000 2.002 0.000 -0.004 -0.005 0.001 0.006 0.001 0.003 -0.000 -0.020 0.012 0.009 0.009
0.001 0.002 0.000 0.000 2.003 0.005 0.009 0.004 0.001 0.012 -0.009 -0.010 0.074 -0.028 -0.022 -0.037
0.011 0.008 0.005 -0.004 0.005 0.029 0.016 0.012 -0.017 0.007 -0.032 -0.011 0.188 -0.059 -0.182 -0.058
0.008 0.013 0.002 -0.005 0.009 0.016 0.035 0.000 -0.016 0.019 -0.040 -0.012 0.227 -0.208 -0.056 -0.069
0.005 0.002 0.006 0.001 0.004 0.012 0.000 0.018 0.005 0.017 -0.020 -0.004 0.141 0.068 -0.051 -0.033
-0.004 -0.005 0.000 0.006 0.001 -0.017 -0.016 0.005 0.021 0.008 0.029 0.007 -0.054 0.123 0.129 0.026
0.005 0.009 0.004 0.001 0.012 0.007 0.019 0.017 0.008 0.040 -0.037 -0.007 0.271 -0.043 0.041 -0.066
-0.009 -0.011 -0.004 0.003 -0.009 -0.032 -0.040 -0.020 0.029 -0.037 2.005 0.016 -0.227 0.115 0.107 0.162
-0.010 -0.012 -0.004 -0.000 -0.010 -0.011 -0.012 -0.004 0.007 -0.007 0.016 0.006 -0.105 0.062 0.055 0.035
0.051 0.065 0.036 -0.020 0.074 0.188 0.227 0.141 -0.054 0.271 -0.227 -0.105 2.650 -0.834 -0.686 -0.690
-0.019 -0.035 -0.015 0.012 -0.028 -0.059 -0.208 0.068 0.123 -0.043 0.115 0.062 -0.834 1.530 0.245 0.281
-0.022 -0.019 -0.011 0.009 -0.022 -0.182 -0.056 -0.051 0.129 0.041 0.107 0.055 -0.686 0.245 1.351 0.234
-0.022 -0.030 -0.017 0.009 -0.037 -0.058 -0.069 -0.033 0.026 -0.066 0.162 0.035 -0.690 0.281 0.234 0.216
0.009 0.016 0.010 -0.004 0.013 0.034 0.052 -0.004 -0.038 0.012 -0.083 -0.022 0.282 -0.331 -0.188 -0.109
0.010 0.009 0.003 -0.003 0.012 0.045 0.033 0.006 -0.038 -0.001 -0.074 -0.020 0.234 -0.188 -0.302 -0.094
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 148.47776 -285.12402 399.09440 127.72475 -98.37351 96.72363
Hartree 1465.76022 987.02151 1902.24265 32.79662 -42.42626 -73.00572
E(xc) -358.48594 -357.88402 -359.64228 0.72431 -0.35533 1.08778
Local -2662.71576 -1766.89978 -3389.54975 -123.52991 120.86396 11.04158
n-local -42.77715 -30.21177 -29.65003 -6.13829 -6.42014 -2.40188
augment 189.52156 187.67009 188.97024 0.16986 0.79332 0.01382
Kinetic 1255.22765 1241.80020 1272.14075 -37.83344 16.38170 -28.42328
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 7.1162160 -11.5199343 -4.2861515 -6.0861055 -9.5362594 5.0359263
in kB 3.3782044 -5.4687341 -2.0347185 -2.8891912 -4.5270455 2.3906510
external PRESSURE = -1.3750827 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.552E+02 -.262E+03 0.972E+02 -.579E+02 0.266E+03 -.100E+03 0.169E+01 -.312E+01 0.202E+01 0.931E-02 -.312E-01 0.140E-01
-.310E+02 0.527E+02 -.262E+02 0.315E+02 -.518E+02 0.263E+02 -.649E+00 -.136E+01 -.379E+00 0.230E-01 0.116E-02 0.855E-03
0.158E+02 0.795E+01 -.583E+01 -.208E+02 -.178E+02 0.109E+02 0.277E+01 0.555E+01 -.285E+01 0.969E-03 -.428E-03 0.126E-02
0.492E+01 0.127E+02 -.155E+02 -.496E+01 -.133E+02 0.174E+02 0.896E-01 0.482E+00 -.211E+01 0.488E-02 0.104E-02 0.357E-02
-.315E+01 -.326E+02 0.505E+01 0.322E+01 0.324E+02 -.492E+01 -.257E-01 -.116E+00 0.353E-01 0.212E-02 0.233E-02 -.129E-02
-.143E+02 0.444E+02 0.120E+02 0.168E+02 -.482E+02 -.139E+02 -.255E+01 0.420E+01 0.169E+01 0.272E-01 -.258E-01 -.124E-01
-.429E+01 -.359E+01 -.332E+01 0.432E+01 0.361E+01 0.319E+01 0.658E-02 0.334E-01 -.230E-01 0.845E-03 -.220E-02 -.303E-02
0.686E+01 -.836E+00 0.166E+02 -.720E+01 0.222E+01 -.188E+02 0.395E+00 -.146E+01 0.212E+01 0.381E-02 0.236E-02 -.133E-02
0.365E+02 -.114E+02 0.978E+01 -.458E+02 0.145E+02 -.123E+02 0.635E+01 -.209E+01 0.174E+01 0.359E-02 -.827E-03 0.286E-02
0.164E+02 0.573E+02 0.220E+01 -.188E+02 -.637E+02 -.198E+01 0.221E+01 0.588E+01 -.121E+00 0.146E-02 -.732E-04 -.168E-02
-.147E+02 0.219E+02 -.824E+01 0.150E+02 -.220E+02 0.851E+01 -.254E+01 0.113E+01 -.216E+01 0.178E-02 0.210E-02 0.835E-02
0.655E+01 0.819E+01 0.287E+01 -.643E+01 -.809E+01 -.272E+01 0.230E-01 -.320E-02 0.233E-01 -.967E-03 0.262E-03 -.149E-02
0.598E+01 0.150E+02 0.126E+02 -.138E+02 -.177E+02 -.147E+02 0.558E+01 0.184E+01 0.140E+01 0.228E-03 -.599E-03 0.474E-02
0.167E+01 0.131E+02 0.235E+01 -.131E+01 -.140E+02 -.200E+01 -.477E+00 0.968E+00 -.531E-01 0.487E-02 0.998E-03 0.446E-03
0.428E+01 0.499E+01 -.586E+01 -.101E+02 -.198E+02 0.102E+02 0.270E+01 0.691E+01 -.201E+01 0.406E-03 -.618E-04 0.964E-03
0.122E+02 0.804E+01 -.835E+01 -.190E+02 -.201E+02 0.142E+02 0.331E+01 0.589E+01 -.286E+01 -.889E-03 -.258E-02 0.142E-02
-.116E+01 -.469E+01 -.546E+00 0.116E+01 0.467E+01 0.541E+00 0.854E-03 0.986E-02 0.385E-02 -.739E-03 0.457E-03 -.116E-02
0.654E+01 -.592E+01 0.392E+01 -.649E+01 0.586E+01 -.392E+01 -.109E-01 0.127E-01 0.654E-02 0.264E-03 0.281E-03 -.167E-02
-.117E+02 -.337E+02 0.753E+01 0.174E+02 0.484E+02 -.120E+02 -.268E+01 -.679E+01 0.208E+01 0.312E-03 0.960E-04 0.817E-03
-.350E+02 -.649E-01 -.271E+00 0.430E+02 0.280E+01 0.234E+01 -.542E+01 -.195E+01 -.158E+01 -.581E-03 -.636E-03 0.477E-02
-.538E+02 -.141E+02 -.460E+02 0.573E+02 0.161E+02 0.489E+02 -.261E+01 -.268E+01 -.205E+01 -.359E-02 -.391E-02 -.293E-02
0.134E+02 0.999E+01 0.123E+02 -.136E+02 -.985E+01 -.124E+02 0.251E+01 -.125E+01 0.202E+01 0.299E-02 0.133E-02 0.602E-02
-.850E+01 -.284E+02 0.883E+01 0.153E+02 0.404E+02 -.148E+02 -.334E+01 -.592E+01 0.293E+01 -.906E-03 -.305E-02 0.990E-03
0.126E+02 0.313E+02 -.426E+02 -.150E+02 -.377E+02 0.486E+02 0.197E+01 0.477E+01 -.381E+01 -.107E-02 0.124E-02 0.224E-03
-.936E+01 -.130E+02 -.739E+01 0.825E+01 0.125E+02 0.756E+01 -.184E+00 -.880E-01 0.366E-01 0.625E-03 0.176E-03 0.212E-02
-.371E+01 -.288E+02 0.117E+02 0.872E+01 0.386E+02 -.167E+02 -.282E+01 -.549E+01 0.281E+01 0.101E-02 -.511E-03 0.115E-02
0.184E+01 0.651E+01 0.106E+01 -.178E+01 -.608E+01 -.866E+00 0.832E-02 -.371E-01 -.480E-02 0.333E-02 0.143E-01 0.710E-02
-.845E+00 -.327E+01 -.841E+00 0.838E+00 0.330E+01 0.781E+00 -.124E-01 0.782E-02 -.145E-01 0.168E-04 -.278E-02 0.285E-02
-.682E+02 -.114E+03 0.333E+02 0.777E+02 0.138E+03 -.361E+02 -.136E+02 -.351E+02 0.410E+01 0.286E-02 -.390E-02 -.298E-02
0.774E+02 0.588E+02 0.351E+02 -.820E+02 -.643E+02 -.416E+02 0.805E+01 0.986E+01 0.117E+02 -.146E-01 0.529E-02 0.890E-02
0.237E+03 0.118E+02 0.102E+03 -.275E+03 -.226E+02 -.117E+03 0.405E+02 0.119E+02 0.159E+02 -.246E-01 0.342E-01 -.563E-03
-.202E+03 -.109E+03 -.807E+02 0.239E+03 0.117E+03 0.956E+02 -.389E+02 -.794E+01 -.159E+02 0.128E-01 0.266E-01 0.123E-01
0.100E+02 0.737E+02 0.448E+01 -.186E+02 -.615E+02 0.340E+01 0.874E+01 -.139E+02 -.783E+01 0.246E-01 -.115E-01 -.740E-02
0.297E+02 0.128E+03 -.102E+00 -.273E+02 -.122E+03 -.354E+00 0.195E+01 0.505E+01 -.928E+00 0.394E-02 -.134E-02 -.491E-02
0.157E+03 0.191E+01 0.922E+02 -.176E+03 -.186E+01 -.105E+03 0.588E+00 -.197E+00 0.360E+00 0.124E-01 -.118E-01 0.167E-01
-.652E+02 0.164E+03 -.724E+02 0.612E+02 -.177E+03 0.697E+02 0.413E+01 0.124E+02 0.294E+01 -.298E-02 -.729E-02 -.253E-02
-.296E+02 0.169E+02 -.151E+02 0.483E+02 -.233E+02 0.200E+02 -.157E+02 0.532E+01 -.414E+01 -.428E-02 0.495E-02 0.511E-02
-.136E+03 -.201E+01 -.958E+02 0.154E+03 0.244E+01 0.108E+03 0.284E-01 -.963E-01 0.859E-01 0.113E-01 -.234E-01 0.272E-01
-.220E+02 -.736E+02 -.434E+02 0.239E+02 0.809E+02 0.399E+02 -.339E+01 -.955E+01 -.404E+01 -.476E-02 -.221E-04 0.399E-02
0.426E+01 0.723E+01 0.406E+01 -.430E+01 -.715E+01 -.420E+01 0.683E-01 -.126E+00 0.209E+00 -.281E-02 -.162E-02 0.382E-02
-----------------------------------------------------------------------------------------------
0.122E+01 0.172E+02 -.144E+01 0.586E-13 -.773E-13 0.604E-13 -.131E+01 -.172E+02 0.134E+01 0.983E-01 -.364E-01 0.971E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.73600 7.41664 7.85737 -0.969927 0.651773 -0.884841
-9.01713 -0.03046 24.14304 -0.120455 -0.403163 -0.218224
3.39998 4.94964 3.53692 -2.183670 -4.338596 2.236879
2.42337 13.33162 3.62061 0.054290 -0.033533 -0.216292
2.20655 6.17830 10.26645 0.046451 -0.295666 0.165688
2.47166 0.74869 9.98710 -0.014338 0.326798 -0.222492
7.18770 4.79531 12.44820 0.044227 0.055456 -0.154332
2.33489 14.06131 1.94692 0.055882 -0.073533 -0.060249
11.26543 3.69566 3.66773 -2.986698 1.002592 -0.777904
5.44063 15.38513 0.66625 -0.200557 -0.554630 0.097921
5.66648 14.38507 4.82972 -2.303304 1.020428 -1.887489
-0.36099 15.42271 7.30073 0.145598 0.094747 0.178708
6.47521 1.63358 4.07495 -2.268175 -0.836352 -0.738227
2.45912 13.56607 2.69325 -0.111547 0.118003 0.296829
6.46257 5.14297 1.47953 -3.094520 -7.880317 2.350971
12.42470 5.90220 1.75132 -3.458267 -6.137114 3.008976
7.08689 9.24972 14.65453 0.000104 -0.009652 -0.002329
1.10766 4.66889 6.20094 0.039510 -0.047119 -0.000729
6.67472 5.68212 1.31818 3.099824 7.932920 -2.339128
7.10489 1.85126 4.24666 2.579541 0.783116 0.496412
9.03126 6.60458 9.12787 0.811063 -0.634337 0.821539
5.02249 14.68865 4.29440 2.239794 -1.116274 1.892882
12.70156 6.39415 1.50990 3.458201 6.127899 -3.005819
14.42769 3.08899 0.22822 -0.462723 -1.618799 2.216066
2.02521 4.77815 14.24201 -1.302437 -0.548147 0.214449
3.66453 5.47205 3.26974 2.188974 4.341447 -2.239726
5.61550 12.00636 7.83279 0.071373 0.410108 0.194153
13.96500 9.34058 6.38279 -0.019487 0.039198 -0.071604
6.29589 2.61608 0.50041 -4.150936 -10.728269 1.263044
13.92071 -12.18918 -16.77332 3.377976 4.397092 5.158291
0.92274 18.93463 40.46098 1.637708 1.102435 0.704814
46.94601 -40.76526 25.86344 -1.922150 0.502686 -0.912945
1.90758 1.67613 10.37182 0.157029 -1.711768 0.040069
5.81824 1.38249 0.64118 4.363051 11.252233 -1.389100
4.65631 2.63516 5.55857 -18.493553 -0.156633 -12.142627
8.40376 5.73372 8.66543 0.086303 -0.048838 0.232133
12.22454 3.37770 3.92985 2.987645 -1.001961 0.779453
35.55866 2.65106 -8.83644 18.162988 0.311930 12.457893
14.73180 3.84939 14.57346 -1.568512 -2.253290 -7.615518
-47.04350 56.81362 -12.32580 0.023721 -0.042873 0.072404
-----------------------------------------------------------------------------------
total drift: 0.002145 -0.007536 -0.008879
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -117.3596508521 eV
energy without entropy= -116.7047693938 energy(sigma->0) = -117.14135703
d Force = 0.1672347E+01[-0.169E+02, 0.203E+02] d Energy = 0.1397269E+02-0.123E+02
d Force =-0.3225850E+03[-0.440E+03,-0.206E+03] d Ewald =-0.2978438E+03-0.247E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.863E+02 g(Stress)= 0.000E+00
retain information from N= 4 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 0.5273
eigenvalue spectrum of G is 0.0001 0.9189 0.9189 0.2711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1408754E+02 (-0.5629655E+02)
number of electron 97.9999985 magnetization
augmentation part 9.0362863 magnetization
free energy = -0.131447198295E+03 energy without entropy= -0.130918743533E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 2) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2403852E+02 (-0.6624249E+01)
number of electron 97.9999977 magnetization
augmentation part 8.3621860 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2735
0.2735
free energy = -0.155485713421E+03 energy without entropy= -0.155495658107E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 3) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1946307E+02 (-0.6797083E+01)
number of electron 98.0000004 magnetization
augmentation part 9.4929270 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3085
0.3764 0.2406
free energy = -0.136022645437E+03 energy without entropy= -0.135665053493E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 4) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.9063211E+01 (-0.2477796E+01)
number of electron 98.0000002 magnetization
augmentation part 9.2717997 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2338
0.3253 0.2392 0.1368
free energy = -0.126959434551E+03 energy without entropy= -0.126927973025E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 5) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.3864035E+01 (-0.1289967E+01)
number of electron 97.9999998 magnetization
augmentation part 9.3060119 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1815
0.2528 0.2434 0.1753 0.0545
free energy = -0.123095399615E+03 energy without entropy= -0.122784209880E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 6) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.3959775E+00 (-0.2328343E-01)
number of electron 97.9999997 magnetization
augmentation part 9.3033061 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2038
0.3115 0.2794 0.2794 0.0879 0.0607
free energy = -0.122699422154E+03 energy without entropy= -0.122280878611E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 7) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.5107706E+00 (-0.5180856E+00)
number of electron 97.9999993 magnetization
augmentation part 9.1061753 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2557
0.5276 0.5276 0.2288 0.1001 0.1001 0.0500
free energy = -0.123210192729E+03 energy without entropy= -0.122946124562E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 8) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.7972311E+00 (-0.1312309E+01)
number of electron 97.9999972 magnetization
augmentation part 8.1685052 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2342
0.5569 0.5569 0.1779 0.1137 0.1137 0.0726 0.0477
free energy = -0.124007423791E+03 energy without entropy= -0.123846459442E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 9) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1891745E+01 (-0.6512923E+00)
number of electron 97.9999981 magnetization
augmentation part 8.3350632 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2122
0.5479 0.5479 0.1493 0.1254 0.1254 0.0775 0.0775 0.0465
free energy = -0.122115679227E+03 energy without entropy= -0.121924929283E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 10) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1522465E+01 (-0.1294022E+00)
number of electron 97.9999984 magnetization
augmentation part 8.6830477 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2148
0.5446 0.5446 0.2491 0.1451 0.1451 0.0921 0.0836 0.0836 0.0453
free energy = -0.120593214051E+03 energy without entropy= -0.120064605705E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 11) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2792775E+00 (-0.1023137E+00)
number of electron 97.9999983 magnetization
augmentation part 8.4112723 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2444
0.6399 0.6399 0.3829 0.2040 0.2040 0.1002 0.1002 0.0716 0.0565 0.0450
free energy = -0.120872491523E+03 energy without entropy= -0.120403832089E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 12) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1540350E+00 (-0.1337715E+00)
number of electron 97.9999985 magnetization
augmentation part 8.8388248 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2839
0.9085 0.9085 0.4312 0.2030 0.2030 0.1090 0.1090 0.0890 0.0455 0.0582
0.0582
free energy = -0.120718456479E+03 energy without entropy= -0.120085250564E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 13) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.1553967E+00 (-0.2506352E+00)
number of electron 97.9999985 magnetization
augmentation part 8.6352558 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2904
1.0352 1.0352 0.3105 0.2312 0.1849 0.1849 0.1576 0.0911 0.0911 0.0455
0.0588 0.0588
free energy = -0.120873853205E+03 energy without entropy= -0.120242628391E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 14) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.3208864E+00 (-0.1991557E+00)
number of electron 97.9999989 magnetization
augmentation part 9.1957771 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3319
1.2861 1.2861 0.3847 0.3847 0.1862 0.1862 0.1373 0.1373 0.0835 0.0835
0.0455 0.0565 0.0565
free energy = -0.120552966762E+03 energy without entropy= -0.120030980378E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 15) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1000281E+01 (-0.5997838E+00)
number of electron 97.9999981 magnetization
augmentation part 8.4512741 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3237
1.2795 1.2795 0.5761 0.3043 0.1889 0.1889 0.1814 0.1200 0.0872 0.0872
0.0773 0.0455 0.0580 0.0580
free energy = -0.121553248083E+03 energy without entropy= -0.121107153787E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 16) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.9475197E+00 (-0.5806137E+00)
number of electron 97.9999988 magnetization
augmentation part 9.0737571 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3185
1.3277 1.3277 0.5730 0.2629 0.2629 0.1859 0.1859 0.1406 0.0931 0.0931
0.0885 0.0757 0.0455 0.0576 0.0576
free energy = -0.120605728419E+03 energy without entropy= -0.120223168822E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 17) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.9932483E-02 (-0.1933147E+00)
number of electron 97.9999993 magnetization
augmentation part 8.9033867 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3226
1.3758 1.3758 0.4685 0.4090 0.4090 0.1858 0.1858 0.1381 0.1381 0.0867
0.0867 0.0880 0.0455 0.0578 0.0578 0.0534
free energy = -0.120595795936E+03 energy without entropy= -0.119935293773E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 18) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1492808E+00 (-0.1087217E+00)
number of electron 97.9999991 magnetization
augmentation part 9.0371002 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3101
1.3673 1.3673 0.4503 0.4503 0.4676 0.1858 0.1858 0.1393 0.1393 0.0858
0.0858 0.0881 0.0562 0.0562 0.0455 0.0504 0.0504
free energy = -0.120446515139E+03 energy without entropy= -0.119757449655E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 19) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1157740E+00 (-0.1510315E-01)
number of electron 97.9999990 magnetization
augmentation part 8.9451121 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3130
1.3679 1.3679 0.4987 0.4987 0.4687 0.1864 0.1864 0.1977 0.1517 0.1517
0.0917 0.0917 0.0794 0.0794 0.0455 0.0580 0.0580 0.0537
free energy = -0.120330741177E+03 energy without entropy= -0.119614896861E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 20) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.7994384E-03 (-0.2431605E-01)
number of electron 97.9999989 magnetization
augmentation part 8.9712066 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3094
1.3831 1.3831 0.5426 0.5426 0.4473 0.2324 0.1865 0.1865 0.1856 0.1359
0.0974 0.0974 0.0901 0.0901 0.0455 0.0588 0.0588 0.0591 0.0549
free energy = -0.120329941739E+03 energy without entropy= -0.119632305685E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 21) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.6802262E-01 (-0.2104944E-01)
number of electron 97.9999988 magnetization
augmentation part 9.0018495 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3340
1.6113 1.3138 0.7131 0.7131 0.3625 0.3625 0.3403 0.1863 0.1863 0.1399
0.1399 0.0890 0.0890 0.0812 0.0455 0.0679 0.0679 0.0584 0.0584 0.0539
free energy = -0.120261919120E+03 energy without entropy= -0.119529570214E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 22) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.6991580E-01 (-0.3005529E-01)
number of electron 97.9999988 magnetization
augmentation part 8.9374838 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3340
1.6720 1.2701 0.7943 0.7943 0.4316 0.3528 0.3528 0.1863 0.1863 0.1407
0.1407 0.0881 0.0881 0.0869 0.0783 0.0783 0.0455 0.0583 0.0583 0.0545
0.0568
free energy = -0.120331834923E+03 energy without entropy= -0.119578091671E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 23) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.8864735E-01 (-0.1236594E-01)
number of electron 97.9999989 magnetization
augmentation part 8.9962153 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4064
2.0704 2.0704 0.9414 0.7157 0.7157 0.4611 0.3124 0.3124 0.1863 0.1863
0.1391 0.1391 0.0893 0.0893 0.0817 0.0767 0.0767 0.0455 0.0585 0.0585
0.0542 0.0593
free energy = -0.120243187569E+03 energy without entropy= -0.119486094154E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 24) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2859402E-01 (-0.4566854E-01)
number of electron 97.9999986 magnetization
augmentation part 8.8855725 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3728
1.9449 1.5768 0.9692 0.9692 0.5292 0.5292 0.2887 0.2887 0.1862 0.1862
0.1434 0.1434 0.1336 0.0895 0.0895 0.0814 0.0756 0.0756 0.0455 0.0585
0.0585 0.0542 0.0588
free energy = -0.120271781587E+03 energy without entropy= -0.119549580865E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 25) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.7193453E-01 (-0.6714187E-01)
number of electron 97.9999987 magnetization
augmentation part 9.1093352 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3676
2.0559 1.5396 0.9571 0.9571 0.5304 0.5304 0.2992 0.2992 0.2422 0.1862
0.1862 0.1397 0.1397 0.0894 0.0894 0.0827 0.0774 0.0774 0.0455 0.0585
0.0585 0.0541 0.0661 0.0598
free energy = -0.120343716119E+03 energy without entropy= -0.119667283131E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 26) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.7658789E-01 (-0.8387240E-02)
number of electron 97.9999987 magnetization
augmentation part 9.0023424 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3916
2.2070 1.2719 1.0312 1.0312 0.6635 0.6635 0.4625 0.4625 0.2891 0.2891
0.1863 0.1863 0.1387 0.1387 0.0896 0.0896 0.0455 0.0836 0.0783 0.0783
0.0729 0.0585 0.0585 0.0542 0.0590
free energy = -0.120267128224E+03 energy without entropy= -0.119535418369E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 27) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2172449E-01 (-0.2627962E-01)
number of electron 97.9999986 magnetization
augmentation part 8.8354721 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3939
2.1955 1.2917 1.0584 1.0584 0.7158 0.7158 0.4936 0.4936 0.2857 0.2857
0.1863 0.1863 0.2294 0.1387 0.1387 0.0896 0.0896 0.0455 0.0840 0.0781
0.0781 0.0730 0.0585 0.0585 0.0542 0.0591
free energy = -0.120245403737E+03 energy without entropy= -0.119502109939E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 28) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.2577511E-01 (-0.5618057E-02)
number of electron 97.9999987 magnetization
augmentation part 8.9525085 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4122
2.2414 1.3136 1.1706 1.1706 0.7436 0.7436 0.5020 0.5020 0.3742 0.3742
0.2882 0.2882 0.1863 0.1863 0.1387 0.1387 0.0896 0.0896 0.0455 0.0840
0.0782 0.0782 0.0731 0.0585 0.0585 0.0542 0.0591
free energy = -0.120219628624E+03 energy without entropy= -0.119499083613E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 29) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.9647675E-02 (-0.7441995E-02)
number of electron 97.9999987 magnetization
augmentation part 9.0608151 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4152
2.2095 1.3517 1.1460 1.1460 0.7419 0.7419 0.5646 0.5646 0.4438 0.4438
0.2940 0.2940 0.2667 0.1863 0.1863 0.1387 0.1387 0.0896 0.0896 0.0455
0.0840 0.0782 0.0782 0.0730 0.0585 0.0585 0.0542 0.0591
free energy = -0.120229276299E+03 energy without entropy= -0.119543096287E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 30) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.8566991E-02 (-0.1962559E-02)
number of electron 97.9999988 magnetization
augmentation part 9.0078457 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4363
2.3196 1.3000 1.2032 1.2032 0.8162 0.8162 0.6530 0.6530 0.4998 0.4998
0.3416 0.3416 0.2939 0.2939 0.1863 0.1863 0.1387 0.1387 0.0896 0.0896
0.0455 0.0840 0.0782 0.0782 0.0730 0.0585 0.0585 0.0542 0.0591
free energy = -0.120220709308E+03 energy without entropy= -0.119517447296E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 31) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.4063910E-02 (-0.1170175E-02)
number of electron 97.9999988 magnetization
augmentation part 8.9422863 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4528
2.3657 1.2727 1.1965 1.1965 0.8420 0.8420 0.7005 0.7005 0.6167 0.6167
0.4560 0.4560 0.3180 0.2936 0.2936 0.1863 0.1863 0.1387 0.1387 0.0896
0.0896 0.0455 0.0840 0.0782 0.0782 0.0730 0.0585 0.0585 0.0542 0.0591
free energy = -0.120224773218E+03 energy without entropy= -0.119509168031E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 32) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.4128452E-02 (-0.1044959E-02)
number of electron 97.9999988 magnetization
augmentation part 8.9903807 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4887
2.2762 1.7736 1.7736 0.9924 0.9924 1.0695 0.7219 0.7219 0.5153 0.5153
0.5162 0.5162 0.4162 0.3446 0.2926 0.2926 0.1863 0.1863 0.1387 0.1387
0.0896 0.0896 0.0455 0.0840 0.0782 0.0782 0.0730 0.0585 0.0585 0.0542
0.0591
free energy = -0.120220644767E+03 energy without entropy= -0.119522515845E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 33) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2420651E-02 (-0.1126529E-03)
number of electron 97.9999988 magnetization
augmentation part 9.0073591 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5225
2.2387 2.2387 2.2283 1.0141 1.0141 1.0095 0.7413 0.7413 0.5967 0.5967
0.5187 0.5187 0.4602 0.4602 0.3382 0.2926 0.2926 0.1863 0.1863 0.1387
0.1387 0.0896 0.0896 0.0455 0.0840 0.0782 0.0782 0.0730 0.0585 0.0585
0.0542 0.0591
free energy = -0.120223065418E+03 energy without entropy= -0.119526030381E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 34) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.4151137E-03 (-0.1315865E-03)
number of electron 97.9999988 magnetization
augmentation part 8.9914062 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5293
2.3077 2.3077 2.2475 1.0361 1.0361 0.9557 0.7578 0.7578 0.6537 0.6537
0.5206 0.5206 0.4817 0.4817 0.4049 0.3387 0.2927 0.2927 0.1863 0.1863
0.1387 0.1387 0.0896 0.0896 0.0455 0.0840 0.0782 0.0782 0.0730 0.0585
0.0585 0.0542 0.0591
free energy = -0.120222650304E+03 energy without entropy= -0.119523407809E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 35) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.5282566E-03 (-0.5518113E-04)
number of electron 97.9999988 magnetization
augmentation part 8.9945344 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5472
2.4591 2.4591 2.1434 1.0466 1.0466 0.9804 0.9804 0.7540 0.7540 0.6219
0.6219 0.5212 0.5212 0.4899 0.4899 0.3713 0.3417 0.2927 0.2927 0.1863
0.1863 0.1387 0.1387 0.0896 0.0896 0.0455 0.0840 0.0782 0.0782 0.0730
0.0585 0.0585 0.0542 0.0591
free energy = -0.120223178561E+03 energy without entropy= -0.119521040079E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 36) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.1962911E-03 (-0.4165479E-04)
number of electron 97.9999988 magnetization
augmentation part 9.0010559 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5639
3.0788 2.2117 1.9047 1.2578 1.2578 1.0047 1.0047 0.7423 0.7423 0.6642
0.6642 0.5184 0.5184 0.5021 0.5021 0.4195 0.4004 0.3400 0.2927 0.2927
0.1863 0.1863 0.1387 0.1387 0.0896 0.0896 0.0455 0.0840 0.0782 0.0782
0.0730 0.0585 0.0585 0.0542 0.0591
free energy = -0.120223374852E+03 energy without entropy= -0.119525555427E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 37) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.4581807E-04 (-0.2594026E-04)
number of electron 97.9999988 magnetization
augmentation part 8.9933835 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5917
3.2379 2.2323 2.2323 1.4063 1.4063 1.0169 1.0169 0.7479 0.7479 0.7662
0.7662 0.5182 0.5182 0.5317 0.5317 0.4390 0.4390 0.4014 0.3399 0.2927
0.2927 0.1863 0.1863 0.1387 0.1387 0.0896 0.0896 0.0455 0.0840 0.0782
0.0782 0.0730 0.0585 0.0585 0.0542 0.0591
free energy = -0.120223420670E+03 energy without entropy= -0.119524446263E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 38) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) :-0.8074360E-04 (-0.5097282E-05)
number of electron 97.9999988 magnetization
augmentation part 8.9932654 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6293
4.2661 2.2522 2.1061 2.1061 1.0177 1.0177 0.9468 0.8651 0.8651 0.7416
0.7416 0.5181 0.5181 0.5596 0.5596 0.5320 0.5320 0.4094 0.3853 0.3403
0.2927 0.2927 0.1863 0.1863 0.1387 0.1387 0.0896 0.0896 0.0455 0.0840
0.0782 0.0782 0.0730 0.0585 0.0585 0.0542 0.0591
free energy = -0.120223501414E+03 energy without entropy= -0.119523588088E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 39) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.3426187E-04 (-0.3559227E-05)
number of electron 97.9999988 magnetization
augmentation part 8.9952467 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6420
4.3939 2.2344 2.2344 2.1467 0.9993 0.9993 0.9633 0.9633 0.9636 0.7284
0.7284 0.6828 0.6828 0.5179 0.5179 0.5227 0.5227 0.4836 0.3900 0.3785
0.3403 0.2927 0.2927 0.1863 0.1863 0.1387 0.1387 0.0896 0.0896 0.0455
0.0840 0.0782 0.0782 0.0730 0.0585 0.0585 0.0542 0.0591
free energy = -0.120223535675E+03 energy without entropy= -0.119524108042E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 40) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.5682614E-04 (-0.1072308E-05)
number of electron 97.9999988 magnetization
augmentation part 8.9942085 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6816
4.9754 2.5520 2.5520 1.9742 1.1336 1.1336 0.9957 0.9957 1.0644 0.7361
0.7361 0.7349 0.7349 0.5183 0.5183 0.5293 0.5293 0.5201 0.5201 0.4076
0.3788 0.3403 0.2927 0.2927 0.1863 0.1863 0.1387 0.1387 0.0896 0.0896
0.0455 0.0840 0.0782 0.0782 0.0730 0.0585 0.0585 0.0542 0.0591
free energy = -0.120223592502E+03 energy without entropy= -0.119523699873E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 41) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.3541421E-04 (-0.1119213E-05)
number of electron 97.9999988 magnetization
augmentation part 8.9922067 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7119
5.2600 2.7364 2.7364 1.7502 1.7502 1.0764 1.0764 0.9912 0.9912 0.8165
0.8165 0.7359 0.7359 0.6880 0.5183 0.5183 0.5766 0.5308 0.5308 0.5134
0.4061 0.3773 0.3403 0.2927 0.2927 0.1863 0.1863 0.1387 0.1387 0.0896
0.0896 0.0455 0.0840 0.0782 0.0782 0.0730 0.0585 0.0585 0.0542 0.0591
free energy = -0.120223627916E+03 energy without entropy= -0.119523063900E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 42) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.6816565E-05 (-0.2869144E-06)
number of electron 97.9999988 magnetization
augmentation part 8.9922067 magnetization
free energy = -0.120223634732E+03 energy without entropy= -0.119523164740E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201 0.7089 0.6991
(the norm of the test charge is 1.0000)
1-112.1193 2 -79.7587 3 -40.4724 4 -42.6611 5 -41.8682
6 -42.9631 7 -41.4989 8 -42.7581 9 -43.1013 10 -44.6057
11 -40.8803 12 -41.2071 13 -41.1647 14 -42.9970 15 -40.1450
16 -40.9272 17 -41.1362 18 -41.3467 19 -40.1083 20 -41.1203
21 -42.9152 22 -40.8769 23 -40.9385 24 -43.0542 25 -41.5695
26 -40.4644 27 -41.5129 28 -41.1131 29 -73.9678 30 -74.5158
31 -75.5519 32 -75.6633 33 -61.7376 34 -60.5056 35 -60.3837
36 -59.7477 37 -61.6955 38 -60.4456 39 -60.6085 40 -62.4543
E-fermi : -5.4876 XC(G=0): -2.3522 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.1287 2.00000
2 -26.6590 2.00000
3 -26.5888 2.00000
4 -26.5767 2.00000
5 -26.4469 2.00000
6 -26.3553 2.00000
7 -21.0523 2.00000
8 -20.4040 2.00000
9 -18.9721 2.00000
10 -16.4691 2.00000
11 -16.0691 2.00000
12 -16.0620 2.00000
13 -15.8190 2.00000
14 -14.9411 2.00000
15 -13.9554 2.00000
16 -13.8787 2.00000
17 -12.8613 2.00000
18 -12.6913 2.00000
19 -11.5817 2.00000
20 -11.2670 2.00000
21 -10.2236 2.00000
22 -10.2110 2.00000
23 -10.0288 2.00000
24 -9.7926 2.00000
25 -9.6641 2.00000
26 -9.3779 2.00000
27 -9.3225 2.00000
28 -9.2067 2.00000
29 -8.6249 2.00000
30 -8.5264 2.00000
31 -7.8985 2.00000
32 -7.7710 2.00000
33 -7.7444 2.00000
34 -7.7255 2.00000
35 -7.2985 2.00000
36 -7.1384 2.00000
37 -6.5523 2.00000
38 -5.8562 2.02567
39 -5.7119 2.06717
40 -5.6611 2.01077
41 -5.6366 1.94933
42 -5.5893 1.74956
43 -5.5653 1.60614
44 -5.5406 1.43147
45 -5.5308 1.35636
46 -5.5156 1.23453
47 -5.5045 1.14259
48 -5.4964 1.07512
49 -5.4837 0.96750
50 -5.4749 0.89275
51 -5.4697 0.84979
52 -5.4448 0.64721
53 -5.4422 0.62702
54 -5.4370 0.58657
55 -5.4235 0.48763
56 -5.4146 0.42549
57 -5.3973 0.31563
58 -5.3854 0.24786
59 -5.3761 0.20038
60 -5.3686 0.16459
61 -5.2747 -0.06113
62 -4.5640 -0.00000
63 -3.2133 -0.00000
64 -2.9962 -0.00000
65 -2.5409 -0.00000
66 -2.2479 -0.00000
67 -2.0537 -0.00000
68 -1.9793 -0.00000
69 -1.9603 -0.00000
70 -1.1981 -0.00000
71 -1.0211 -0.00000
72 -0.4741 -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
-25.948 -0.042 0.052 -0.054 -0.006 8.065 0.020 -0.025
-0.042 -25.922 -0.036 -0.043 0.052 0.020 8.052 0.017
0.052 -0.036 -25.980 -0.017 0.064 -0.025 0.017 8.080
-0.054 -0.043 -0.017 -26.028 -0.029 0.026 0.020 0.009
-0.006 0.052 0.064 -0.029 -25.944 0.002 -0.025 -0.031
8.065 0.020 -0.025 0.026 0.002 2.193 -0.005 0.010
0.020 8.052 0.017 0.020 -0.025 -0.005 2.198 -0.006
-0.025 0.017 8.080 0.009 -0.031 0.010 -0.006 2.186
0.026 0.020 0.009 8.103 0.015 -0.011 -0.009 -0.003
0.002 -0.025 -0.031 0.015 8.063 0.000 0.010 0.012
-0.003 -0.003 -0.001 0.001 -0.003 0.008 0.010 0.003
0.009 0.012 0.004 0.003 0.011 -0.014 -0.018 -0.005
-0.000 -0.001 -0.002 -0.000 -0.003 0.008 0.009 0.006
-0.000 0.003 -0.001 -0.001 -0.000 -0.002 -0.011 0.006
0.003 -0.000 0.000 -0.001 -0.001 -0.011 -0.002 -0.003
-0.001 -0.001 -0.003 0.000 -0.005 0.013 0.014 0.010
0.000 0.005 -0.001 -0.001 -0.000 -0.003 -0.019 0.010
0.005 0.000 0.000 -0.001 -0.001 -0.018 -0.003 -0.005
total augmentation occupancy for first ion, spin component: 1
2.003 0.002 0.001 -0.001 0.001 0.010 0.008 0.005 -0.004 0.005 -0.009 -0.010 0.051 -0.018 -0.022 -0.023
0.002 2.003 0.001 -0.001 0.002 0.008 0.013 0.002 -0.004 0.008 -0.011 -0.012 0.065 -0.035 -0.019 -0.030
0.001 0.001 2.002 0.000 0.000 0.005 0.002 0.006 0.000 0.004 -0.004 -0.004 0.035 -0.015 -0.011 -0.017
-0.001 -0.001 0.000 2.002 0.000 -0.004 -0.004 0.000 0.006 0.001 0.003 -0.001 -0.019 0.011 0.009 0.009
0.001 0.002 0.000 0.000 2.003 0.005 0.008 0.004 0.001 0.012 -0.009 -0.010 0.074 -0.028 -0.022 -0.036
0.010 0.008 0.005 -0.004 0.005 0.028 0.015 0.012 -0.016 0.007 -0.031 -0.011 0.186 -0.057 -0.179 -0.057
0.008 0.013 0.002 -0.004 0.008 0.015 0.034 0.000 -0.015 0.020 -0.040 -0.012 0.226 -0.206 -0.054 -0.068
0.005 0.002 0.006 0.000 0.004 0.012 0.000 0.017 0.004 0.017 -0.020 -0.004 0.141 0.066 -0.052 -0.033
-0.004 -0.004 0.000 0.006 0.001 -0.016 -0.015 0.004 0.020 0.008 0.029 0.007 -0.052 0.119 0.125 0.026
0.005 0.008 0.004 0.001 0.012 0.007 0.020 0.017 0.008 0.039 -0.036 -0.008 0.272 -0.045 0.038 -0.066
-0.009 -0.011 -0.004 0.003 -0.009 -0.031 -0.040 -0.020 0.029 -0.036 2.004 0.016 -0.225 0.111 0.102 0.161
-0.010 -0.012 -0.004 -0.001 -0.010 -0.011 -0.012 -0.004 0.007 -0.008 0.016 0.006 -0.104 0.061 0.053 0.035
0.051 0.065 0.035 -0.019 0.074 0.186 0.226 0.141 -0.052 0.272 -0.225 -0.104 2.648 -0.834 -0.682 -0.687
-0.018 -0.035 -0.015 0.011 -0.028 -0.057 -0.206 0.066 0.119 -0.045 0.111 0.061 -0.834 1.522 0.229 0.278
-0.022 -0.019 -0.011 0.009 -0.022 -0.179 -0.054 -0.052 0.125 0.038 0.102 0.053 -0.682 0.229 1.335 0.229
-0.023 -0.030 -0.017 0.009 -0.036 -0.057 -0.068 -0.033 0.026 -0.066 0.161 0.035 -0.687 0.278 0.229 0.214
0.009 0.016 0.009 -0.004 0.013 0.033 0.051 -0.004 -0.036 0.012 -0.081 -0.022 0.278 -0.326 -0.181 -0.107
0.009 0.009 0.004 -0.003 0.012 0.044 0.032 0.006 -0.037 -0.001 -0.071 -0.020 0.230 -0.181 -0.295 -0.091
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 101.51840 -293.16088 385.44529 131.09665 -88.57285 74.11227
Hartree 1452.95059 965.59463 1872.61074 34.56825 -48.94881 -62.10164
E(xc) -354.27059 -353.61384 -355.38178 0.78012 -0.36124 1.12259
Local -2628.00624 -1733.44683 -3344.77640 -134.34219 124.90780 -4.53173
n-local -35.50392 -14.53500 -17.71573 -5.91731 -7.82550 -8.90854
augment 189.79755 188.09542 189.24018 0.20606 0.72825 0.06525
Kinetic 1244.77004 1202.29729 1240.32423 -37.93891 16.98445 -6.20039
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.6362965 -26.6613492 -18.1456223 -11.5473321 -3.0879020 -6.4421861
in kB -7.8975695 -12.6566546 -8.6140755 -5.4817404 -1.4658864 -3.0582295
external PRESSURE = -9.7227665 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.551E+02 -.262E+03 0.972E+02 -.577E+02 0.265E+03 -.100E+03 0.166E+01 -.314E+01 0.201E+01 -.493E-02 0.139E-01 0.180E-01
-.300E+02 0.530E+02 -.258E+02 0.307E+02 -.522E+02 0.263E+02 -.844E+00 -.109E+01 -.801E+00 0.654E-02 -.555E-02 0.137E-01
0.145E+02 0.510E+01 -.433E+01 -.159E+02 -.777E+01 0.572E+01 0.184E+01 0.367E+01 -.188E+01 0.681E-03 0.143E-02 -.180E-02
0.483E+01 0.129E+02 -.156E+02 -.488E+01 -.134E+02 0.176E+02 0.938E-01 0.502E+00 -.215E+01 0.216E-02 -.631E-03 0.160E-02
-.354E+01 -.329E+02 0.511E+01 0.364E+01 0.328E+02 -.502E+01 -.260E-01 -.101E+00 0.225E-01 0.115E-02 0.484E-03 0.735E-03
-.151E+02 0.447E+02 0.128E+02 0.181E+02 -.493E+02 -.150E+02 -.276E+01 0.441E+01 0.187E+01 0.124E-01 -.684E-02 -.241E-02
-.426E+01 -.357E+01 -.338E+01 0.429E+01 0.360E+01 0.325E+01 0.615E-02 0.308E-01 -.221E-01 -.449E-03 -.189E-02 -.138E-02
0.675E+01 -.657E+00 0.166E+02 -.709E+01 0.203E+01 -.188E+02 0.388E+00 -.143E+01 0.209E+01 0.181E-02 0.594E-06 -.163E-02
0.332E+02 -.104E+02 0.892E+01 -.383E+02 0.121E+02 -.103E+02 0.493E+01 -.163E+01 0.134E+01 -.129E-01 0.377E-02 -.325E-02
0.161E+02 0.567E+02 0.212E+01 -.183E+02 -.625E+02 -.193E+01 0.215E+01 0.570E+01 -.120E+00 0.927E-03 -.730E-03 -.280E-02
-.158E+02 0.221E+02 -.944E+01 0.179E+02 -.231E+02 0.113E+02 -.318E+01 0.147E+01 -.270E+01 0.157E-02 -.175E-02 0.557E-02
0.656E+01 0.822E+01 0.279E+01 -.644E+01 -.812E+01 -.264E+01 0.260E-01 -.270E-02 0.231E-01 0.103E-02 -.175E-02 0.199E-02
0.568E+01 0.137E+02 0.110E+02 -.990E+01 -.152E+02 -.121E+02 0.449E+01 0.155E+01 0.122E+01 0.188E-02 -.367E-02 -.205E-03
0.169E+01 0.130E+02 0.247E+01 -.135E+01 -.138E+02 -.221E+01 -.454E+00 0.919E+00 0.652E-02 0.216E-02 -.621E-03 -.361E-03
0.251E+01 -.523E-02 -.504E+01 -.301E+01 -.134E+01 0.537E+01 0.137E+01 0.354E+01 -.997E+00 0.168E-03 0.249E-03 -.177E-02
0.102E+02 0.458E+01 -.646E+01 -.111E+02 -.619E+01 0.723E+01 0.183E+01 0.325E+01 -.157E+01 -.692E-03 0.250E-02 -.299E-02
-.116E+01 -.471E+01 -.549E+00 0.116E+01 0.469E+01 0.543E+00 0.806E-03 0.950E-02 0.626E-02 -.146E-03 0.856E-03 -.127E-02
0.662E+01 -.610E+01 0.376E+01 -.650E+01 0.600E+01 -.378E+01 0.995E-02 0.498E-02 0.931E-02 0.928E-03 0.722E-03 0.151E-02
-.982E+01 -.287E+02 0.621E+01 0.103E+02 0.301E+02 -.660E+01 -.136E+01 -.345E+01 0.107E+01 0.316E-04 0.553E-03 -.159E-02
-.324E+02 0.988E-01 -.164E+00 0.368E+02 0.140E+01 0.129E+01 -.448E+01 -.155E+01 -.123E+01 0.144E-02 -.308E-02 0.681E-03
-.535E+02 -.140E+02 -.457E+02 0.568E+02 0.160E+02 0.484E+02 -.261E+01 -.264E+01 -.204E+01 -.513E-03 0.455E-03 0.140E-02
0.142E+02 0.912E+01 0.130E+02 -.163E+02 -.815E+01 -.147E+02 0.318E+01 -.152E+01 0.258E+01 0.191E-02 -.244E-02 0.325E-02
-.662E+01 -.248E+02 0.703E+01 0.755E+01 0.265E+02 -.784E+01 -.185E+01 -.328E+01 0.163E+01 -.393E-03 0.154E-02 -.216E-02
0.103E+02 0.273E+02 -.447E+02 -.114E+02 -.303E+02 0.485E+02 0.136E+01 0.346E+01 -.340E+01 0.781E-03 -.291E-03 -.244E-02
-.948E+01 -.130E+02 -.786E+01 0.855E+01 0.127E+02 0.796E+01 -.161E+00 -.696E-01 0.187E-01 0.125E-02 -.155E-03 -.115E-02
-.276E+01 -.265E+02 0.103E+02 0.410E+01 0.291E+02 -.117E+02 -.185E+01 -.362E+01 0.187E+01 0.858E-03 0.130E-02 -.142E-02
0.187E+01 0.659E+01 0.110E+01 -.180E+01 -.616E+01 -.905E+00 0.717E-02 -.337E-01 -.919E-02 0.192E-02 0.114E-01 0.613E-02
-.845E+00 -.327E+01 -.831E+00 0.837E+00 0.330E+01 0.771E+00 -.120E-01 0.788E-02 -.145E-01 0.998E-04 0.571E-03 0.183E-02
-.685E+02 -.114E+03 0.332E+02 0.780E+02 0.138E+03 -.362E+02 -.136E+02 -.350E+02 0.429E+01 0.844E-03 -.500E-02 -.136E-01
0.859E+02 0.684E+02 0.479E+02 -.921E+02 -.761E+02 -.565E+02 0.107E+02 0.134E+02 0.151E+02 -.132E-02 -.162E-02 -.574E-02
0.253E+03 0.192E+02 0.109E+03 -.300E+03 -.332E+02 -.127E+03 0.419E+02 0.128E+02 0.164E+02 0.236E-02 0.117E-02 0.457E-02
-.219E+03 -.114E+03 -.851E+02 0.265E+03 0.125E+03 0.103E+03 -.401E+02 -.899E+01 -.162E+02 0.993E-02 -.217E-02 0.440E-02
0.115E+02 0.721E+02 0.330E+01 -.204E+02 -.592E+02 0.455E+01 0.882E+01 -.140E+02 -.773E+01 0.218E-01 -.110E-01 -.519E-03
0.297E+02 0.129E+03 -.428E+00 -.274E+02 -.123E+03 -.274E-01 0.191E+01 0.491E+01 -.915E+00 0.217E-02 -.407E-02 -.115E-01
0.736E+02 0.783E+00 0.352E+02 -.805E+02 -.873E+00 -.402E+02 0.119E+02 0.238E+00 0.867E+01 -.477E-02 -.124E-01 0.564E-02
-.649E+02 0.163E+03 -.723E+02 0.609E+02 -.175E+03 0.696E+02 0.414E+01 0.123E+02 0.294E+01 -.370E-02 -.375E-02 0.630E-02
-.243E+02 0.153E+02 -.138E+02 0.404E+02 -.208E+02 0.180E+02 -.159E+02 0.543E+01 -.420E+01 -.175E-02 -.138E-02 0.717E-03
-.535E+02 0.192E+01 -.372E+02 0.608E+02 -.112E+01 0.421E+02 -.125E+02 -.889E+00 -.840E+01 0.195E-01 -.254E-01 0.397E-01
-.281E+02 -.814E+02 -.583E+02 0.294E+02 0.858E+02 0.561E+02 -.490E+01 -.102E+02 -.477E+01 0.194E-02 -.256E-03 -.705E-02
0.433E+01 0.727E+01 0.407E+01 -.438E+01 -.719E+01 -.421E+01 0.690E-01 -.129E+00 0.212E+00 -.238E-02 -.146E-02 -.871E-03
-----------------------------------------------------------------------------------------------
0.389E+01 0.153E+02 -.418E+01 -.924E-13 -.391E-13 -.444E-14 -.395E+01 -.152E+02 0.413E+01 0.662E-01 -.571E-01 0.498E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.73600 7.41664 7.85737 -0.889413 0.598627 -0.806695
-9.00545 -0.03531 24.13016 -0.152137 -0.324207 -0.310741
3.36945 4.88899 3.56819 0.518836 0.998435 -0.490924
2.42414 13.33115 3.61757 0.047836 -0.058256 -0.152745
2.20720 6.17408 10.26880 0.075766 -0.167566 0.115976
2.47132 0.75349 9.98403 0.257545 -0.179843 -0.355617
7.18832 4.79609 12.44603 0.044510 0.056903 -0.156119
2.33567 14.06027 1.94608 0.052858 -0.054328 -0.099526
11.22378 3.70964 3.65689 -0.121603 0.054327 0.003405
5.43783 15.37739 0.66762 -0.045769 -0.132942 0.069776
5.63384 14.39954 4.80297 -1.090863 0.454063 -0.884461
-0.35894 15.42400 7.30325 0.151462 0.094164 0.184046
6.44380 1.62199 4.06472 0.266355 0.092283 0.038255
2.45755 13.56773 2.69742 -0.107174 0.119642 0.269162
6.41926 5.03268 1.51243 0.869997 2.191821 -0.672397
12.37625 5.81623 1.79347 0.923399 1.643284 -0.806702
7.08689 9.24958 14.65449 0.000228 -0.011008 -0.000701
1.10822 4.66823 6.20093 0.126968 -0.093594 -0.009726
6.71810 5.79315 1.28544 -0.861143 -2.127904 0.681050
7.14067 1.86211 4.25352 -0.132044 -0.054206 -0.106725
9.04266 6.59566 9.13942 0.706344 -0.677002 0.729900
5.05423 14.67283 4.32122 1.030416 -0.548123 0.885918
12.75000 6.47998 1.46779 -0.922948 -1.658568 0.814712
14.42123 3.06635 0.25926 0.298058 0.503539 0.390105
2.00691 4.77044 14.24503 -1.093222 -0.427170 0.111464
3.69512 5.53274 3.23843 -0.511575 -0.991231 0.482810
5.61650 12.01213 7.83552 0.072250 0.413777 0.191252
13.96473 9.34114 6.38179 -0.019984 0.040108 -0.072455
6.29735 2.61968 0.49875 -4.139728 -10.710865 1.290708
13.96814 -12.12746 -16.70094 4.416201 5.786477 6.468339
0.94602 18.95014 40.47100 -6.025521 -1.194621 -2.241393
46.91887 -40.75834 25.85052 5.695411 2.622767 2.111271
1.90990 1.65198 10.37236 -0.092476 -1.167284 0.125535
5.81973 1.38619 0.64108 4.188047 10.796411 -1.382418
4.39749 2.63297 5.38863 5.004309 0.135661 3.633901
8.40498 5.73303 8.66869 0.114536 0.060179 0.249803
12.26621 3.36373 3.94071 0.128984 -0.047822 -0.006345
35.79947 2.65463 -8.65228 -5.216775 -0.117497 -3.389314
14.70976 3.81768 14.46662 -3.592443 -5.874371 -6.975477
-47.04327 56.81312 -12.32482 0.024503 -0.044061 0.073093
-----------------------------------------------------------------------------------
total drift: 0.001082 0.002795 -0.004505
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -120.2236347323 eV
energy without entropy= -119.5231647399 energy(sigma->0) = -119.99014473
d Force = 0.8939287E+01[-0.310E+01, 0.210E+02] d Energy = 0.2863984E+01 0.608E+01
d Force = 0.7702217E+02[ 0.327E+02, 0.121E+03] d Ewald = 0.6864535E+02 0.838E+01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.317E+02 g(Stress)= 0.000E+00
retain information from N= 5 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 1.5003
eigenvalue spectrum of G is 5.4740 0.0001 0.9186 0.9186 0.1899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.4022910E+01 (-0.3193302E+02)
number of electron 97.9999979 magnetization
augmentation part 8.9446538 magnetization
free energy = -0.124246537984E+03 energy without entropy= -0.123744637780E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 2) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1743834E+02 (-0.4823156E+01)
number of electron 97.9999987 magnetization
augmentation part 9.2732874 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2343
0.2343
free energy = -0.141684882447E+03 energy without entropy= -0.141515136459E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 3) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.6698141E+01 (-0.2306760E+01)
number of electron 97.9999971 magnetization
augmentation part 8.1002692 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1772
0.2678 0.0867
free energy = -0.134986741486E+03 energy without entropy= -0.135160821000E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 4) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.5018251E+01 (-0.1015318E+02)
number of electron 97.9999991 magnetization
augmentation part 9.0716869 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1619
0.2631 0.1113 0.1113
free energy = -0.129968490939E+03 energy without entropy= -0.129906860146E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 5) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.4243134E+01 (-0.1946545E+01)
number of electron 97.9999982 magnetization
augmentation part 9.2811128 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1522
0.2584 0.1761 0.0871 0.0871
free energy = -0.125725357316E+03 energy without entropy= -0.125644602707E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 6) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1459709E+01 (-0.1117472E+01)
number of electron 97.9999978 magnetization
augmentation part 9.0681863 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1810
0.3205 0.3205 0.0980 0.0980 0.0680
free energy = -0.124265647851E+03 energy without entropy= -0.123789112821E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 7) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.5795499E+00 (-0.6360207E+00)
number of electron 97.9999977 magnetization
augmentation part 9.0256430 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2077
0.4332 0.4332 0.1419 0.0877 0.0877 0.0622
free energy = -0.124845197720E+03 energy without entropy= -0.124615565221E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 8) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.5532081E+00 (-0.3659962E+00)
number of electron 97.9999985 magnetization
augmentation part 8.5517013 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1958
0.5244 0.2658 0.2658 0.0954 0.0954 0.0619 0.0619
free energy = -0.124291989577E+03 energy without entropy= -0.123777549028E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 9) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.2846173E+00 (-0.2241696E+00)
number of electron 97.9999977 magnetization
augmentation part 9.0464501 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1999
0.5608 0.3256 0.3256 0.0986 0.0986 0.0805 0.0614 0.0477
free energy = -0.124007372248E+03 energy without entropy= -0.123489887214E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 10) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.7360114E-01 (-0.2164135E+00)
number of electron 97.9999983 magnetization
augmentation part 8.7041300 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2325
0.5815 0.5815 0.4436 0.1249 0.0963 0.0963 0.0638 0.0638 0.0409
free energy = -0.123933771111E+03 energy without entropy= -0.123447196562E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 11) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2934130E+00 (-0.2655130E+00)
number of electron 97.9999980 magnetization
augmentation part 9.1288068 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2971
1.0166 1.0166 0.2519 0.2519 0.0983 0.0983 0.0681 0.0681 0.0604 0.0408
free energy = -0.124227184116E+03 energy without entropy= -0.123681656832E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 12) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.2305986E+00 (-0.1399496E+00)
number of electron 97.9999979 magnetization
augmentation part 9.1571331 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3424
1.3050 1.3050 0.3092 0.3092 0.1009 0.1009 0.0965 0.0670 0.0670 0.0654
0.0403
free energy = -0.124457782725E+03 energy without entropy= -0.123982850879E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 13) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1525594E-01 (-0.4195112E+00)
number of electron 97.9999975 magnetization
augmentation part 9.1523486 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3555
1.8254 1.1339 0.3332 0.3332 0.1264 0.0993 0.0993 0.0682 0.0682 0.0737
0.0647 0.0403
free energy = -0.124442526785E+03 energy without entropy= -0.124021436193E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 14) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.4430544E+00 (-0.1961383E+00)
number of electron 97.9999974 magnetization
augmentation part 9.1607286 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3386
1.9141 1.0956 0.3336 0.3336 0.1442 0.0986 0.0986 0.0687 0.0687 0.0720
0.0720 0.0609 0.0404
free energy = -0.124885581176E+03 energy without entropy= -0.124629729089E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 15) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1458234E+00 (-0.3643681E-01)
number of electron 97.9999976 magnetization
augmentation part 9.1669781 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3167
1.9203 1.0880 0.3325 0.3325 0.1431 0.0978 0.0978 0.0713 0.0713 0.0695
0.0695 0.0604 0.0416 0.0389
free energy = -0.124739757822E+03 energy without entropy= -0.124469195391E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 16) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.2743262E+00 (-0.8327911E-02)
number of electron 97.9999976 magnetization
augmentation part 9.1672162 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3329
2.0060 1.0509 0.3400 0.3400 0.2800 0.2800 0.0999 0.0999 0.1168 0.0403
0.0687 0.0687 0.0766 0.0665 0.0587
free energy = -0.124465431581E+03 energy without entropy= -0.124113259358E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 17) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.4814025E+00 (-0.4076308E-01)
number of electron 97.9999976 magnetization
augmentation part 9.0313788 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3477
2.1797 0.9997 0.5162 0.5162 0.2888 0.2888 0.1001 0.1001 0.1021 0.1021
0.0403 0.0677 0.0677 0.0672 0.0672 0.0594
free energy = -0.123984029072E+03 energy without entropy= -0.123463068971E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 18) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1247647E+00 (-0.2166068E+00)
number of electron 97.9999987 magnetization
augmentation part 8.8439761 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3428
2.2637 1.0011 0.5291 0.5291 0.2757 0.2757 0.1546 0.1546 0.0996 0.0996
0.0403 0.0754 0.0754 0.0671 0.0671 0.0600 0.0600
free energy = -0.124108793778E+03 energy without entropy= -0.123437975044E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 19) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.3275721E+00 (-0.5844597E-01)
number of electron 97.9999981 magnetization
augmentation part 8.9081277 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3442
2.3660 0.9913 0.6735 0.3789 0.3789 0.2798 0.2798 0.1251 0.0998 0.0998
0.0403 0.0797 0.0743 0.0743 0.0672 0.0672 0.0597 0.0597
free energy = -0.123781221706E+03 energy without entropy= -0.123090492316E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 20) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.3470938E-02 (-0.5705949E-01)
number of electron 97.9999977 magnetization
augmentation part 8.9993321 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3346
2.3626 0.9981 0.6703 0.3991 0.3991 0.2846 0.2846 0.0997 0.0997 0.1167
0.1167 0.0403 0.0769 0.0769 0.0760 0.0674 0.0674 0.0603 0.0603
free energy = -0.123784692644E+03 energy without entropy= -0.123183449677E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 21) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.3110148E-01 (-0.3339465E-02)
number of electron 97.9999977 magnetization
augmentation part 9.0191631 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3201
2.3610 0.9974 0.6597 0.4088 0.4088 0.2835 0.2835 0.0997 0.0997 0.1138
0.1138 0.0831 0.0766 0.0766 0.0676 0.0676 0.0607 0.0607 0.0403 0.0394
free energy = -0.123815794123E+03 energy without entropy= -0.123239347368E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 22) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.3088169E-01 (-0.1325189E-02)
number of electron 97.9999977 magnetization
augmentation part 9.0285755 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3571
2.3929 0.9895 0.7464 0.6104 0.6104 0.3423 0.3423 0.2734 0.2734 0.1296
0.0997 0.0997 0.0403 0.0674 0.0674 0.0760 0.0760 0.0758 0.0602 0.0602
0.0651
free energy = -0.123784912430E+03 energy without entropy= -0.123162801347E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 23) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1405379E-01 (-0.2531946E-02)
number of electron 97.9999978 magnetization
augmentation part 8.9896268 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3578
2.4186 0.9264 0.8664 0.7038 0.7038 0.3493 0.3493 0.2742 0.2742 0.1296
0.0997 0.0997 0.0403 0.0903 0.0770 0.0770 0.0674 0.0674 0.0724 0.0602
0.0605 0.0644
free energy = -0.123770858638E+03 energy without entropy= -0.123128614924E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 24) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.5754252E-02 (-0.3177815E-02)
number of electron 97.9999979 magnetization
augmentation part 8.9516031 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3852
2.4804 1.0699 1.0699 0.7233 0.7233 0.4714 0.4714 0.3128 0.2746 0.2746
0.1300 0.0997 0.0997 0.0403 0.0674 0.0674 0.0759 0.0759 0.0765 0.0701
0.0603 0.0603 0.0636
free energy = -0.123765104386E+03 energy without entropy= -0.123061070506E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 25) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.6277028E-02 (-0.2799252E-02)
number of electron 97.9999980 magnetization
augmentation part 8.9588895 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3811
2.4792 1.2370 0.9979 0.6907 0.6907 0.4872 0.3847 0.3847 0.2748 0.2748
0.2570 0.1301 0.0997 0.0997 0.0403 0.0674 0.0674 0.0757 0.0757 0.0770
0.0701 0.0603 0.0603 0.0637
free energy = -0.123771381414E+03 energy without entropy= -0.123080061576E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 26) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.2657182E-02 (-0.6020394E-03)
number of electron 97.9999979 magnetization
augmentation part 8.9611885 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4143
2.4537 1.4048 0.7564 0.7564 0.8338 0.7391 0.7391 0.4232 0.4232 0.2747
0.2747 0.2907 0.1301 0.0997 0.0997 0.0403 0.0674 0.0674 0.0758 0.0758
0.0768 0.0702 0.0603 0.0603 0.0637
free energy = -0.123774038596E+03 energy without entropy= -0.123103693404E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 27) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.3154758E-02 (-0.4462355E-03)
number of electron 97.9999979 magnetization
augmentation part 8.9740325 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4344
2.4643 1.5530 0.9876 0.9273 0.9273 0.6550 0.6550 0.4343 0.4343 0.4224
0.2748 0.2748 0.2970 0.1301 0.0997 0.0997 0.0403 0.0674 0.0674 0.0758
0.0758 0.0768 0.0702 0.0603 0.0603 0.0637
free energy = -0.123770883838E+03 energy without entropy= -0.123094771339E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 28) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1428758E-02 (-0.2865975E-03)
number of electron 97.9999979 magnetization
augmentation part 8.9687202 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4676
2.4812 1.6003 1.2058 1.2058 1.0876 0.6729 0.6729 0.4805 0.4805 0.4536
0.4536 0.2748 0.2748 0.2938 0.1301 0.0997 0.0997 0.0403 0.0674 0.0674
0.0758 0.0758 0.0768 0.0702 0.0603 0.0603 0.0637
free energy = -0.123769455080E+03 energy without entropy= -0.123075849211E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 29) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.5200496E-03 (-0.1386036E-03)
number of electron 97.9999979 magnetization
augmentation part 8.9628746 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4827
2.5698 2.0720 1.2109 1.0027 1.0027 0.7038 0.7038 0.6391 0.4669 0.4669
0.4230 0.4230 0.2748 0.2748 0.2941 0.1301 0.0997 0.0997 0.0403 0.0674
0.0674 0.0758 0.0758 0.0768 0.0702 0.0603 0.0603 0.0637
free energy = -0.123769975130E+03 energy without entropy= -0.123079663211E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 30) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2741474E-04 (-0.6117534E-04)
number of electron 97.9999979 magnetization
augmentation part 8.9655748 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4942
2.6550 2.2928 1.1357 0.9866 0.9866 0.6509 0.6509 0.6293 0.6293 0.6278
0.4392 0.4392 0.3760 0.2748 0.2748 0.2945 0.1301 0.0997 0.0997 0.0403
0.0674 0.0674 0.0758 0.0758 0.0768 0.0702 0.0603 0.0603 0.0637
free energy = -0.123770002544E+03 energy without entropy= -0.123073725308E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 31) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) :-0.1425610E-03 (-0.3355945E-04)
number of electron 97.9999979 magnetization
augmentation part 8.9616081 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5156
2.6117 2.2702 1.2950 1.0411 1.0411 0.8681 0.8681 0.6498 0.6498 0.5976
0.4432 0.4432 0.4465 0.4105 0.2748 0.2748 0.2942 0.1301 0.0997 0.0997
0.0403 0.0768 0.0758 0.0758 0.0674 0.0674 0.0702 0.0603 0.0603 0.0637
free energy = -0.123770145105E+03 energy without entropy= -0.123070326314E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 32) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.4185919E-04 (-0.2181713E-04)
number of electron 97.9999979 magnetization
augmentation part 8.9617725 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5811
3.5576 2.4583 1.9798 1.0463 1.0463 0.9456 0.9456 0.6568 0.6568 0.5792
0.5792 0.4712 0.4338 0.4338 0.3919 0.2748 0.2748 0.2942 0.1301 0.0997
0.0997 0.0403 0.0768 0.0758 0.0758 0.0674 0.0674 0.0702 0.0603 0.0603
0.0637
free energy = -0.123770186965E+03 energy without entropy= -0.123074626124E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 33) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1053121E-03 (-0.2551774E-04)
number of electron 97.9999979 magnetization
augmentation part 8.9676702 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6021
4.0348 2.5072 1.9740 0.9258 0.9258 0.9773 0.9773 0.9642 0.6676 0.6676
0.5223 0.5223 0.5134 0.4348 0.4348 0.3849 0.2748 0.2748 0.2943 0.1301
0.0997 0.0997 0.0403 0.0768 0.0758 0.0758 0.0674 0.0674 0.0702 0.0603
0.0603 0.0637
free energy = -0.123770292277E+03 energy without entropy= -0.123073767292E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 34) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) : 0.4583127E-04 (-0.1613229E-04)
number of electron 97.9999979 magnetization
augmentation part 8.9654382 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6295
4.4896 2.4903 1.7060 1.6023 1.0456 0.9369 0.9369 0.8301 0.8301 0.6622
0.6622 0.4977 0.4977 0.4856 0.4432 0.4432 0.2748 0.2748 0.3833 0.2943
0.1301 0.0997 0.0997 0.0403 0.0768 0.0758 0.0758 0.0674 0.0674 0.0702
0.0603 0.0603 0.0637
free energy = -0.123770246445E+03 energy without entropy= -0.123073367259E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 35) ---------------------------------------
eigenvalue-minimisations : 81
total energy-change (2. order) :-0.5662696E-04 (-0.4880557E-05)
number of electron 97.9999979 magnetization
augmentation part 8.9625440 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6701
4.9533 2.3320 2.1542 2.1542 1.0776 0.9215 0.9215 0.8666 0.8666 0.6648
0.6648 0.5867 0.5867 0.4980 0.4422 0.4422 0.2748 0.2748 0.4345 0.3846
0.2943 0.1301 0.0997 0.0997 0.0403 0.0768 0.0758 0.0758 0.0674 0.0674
0.0702 0.0603 0.0603 0.0637
free energy = -0.123770303072E+03 energy without entropy= -0.123072313490E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 36) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.1672359E-04 (-0.8445320E-06)
number of electron 97.9999979 magnetization
augmentation part 8.9627859 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7075
5.5902 2.5769 2.5769 2.0721 1.0776 0.9431 0.9431 0.8886 0.7681 0.7681
0.6636 0.6636 0.5976 0.5976 0.4432 0.4432 0.4668 0.4668 0.2748 0.2748
0.3835 0.2943 0.1301 0.0997 0.0997 0.0403 0.0674 0.0674 0.0758 0.0758
0.0768 0.0702 0.0603 0.0603 0.0637
free energy = -0.123770319796E+03 energy without entropy= -0.123072504240E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 37) ---------------------------------------
eigenvalue-minimisations : 81
total energy-change (2. order) :-0.1247154E-04 (-0.2422817E-05)
number of electron 97.9999979 magnetization
augmentation part 8.9646595 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7298
5.9073 2.8688 2.6552 2.0177 1.1500 0.9545 0.9545 0.9512 0.8488 0.8488
0.6634 0.6634 0.6063 0.6063 0.5218 0.4433 0.4433 0.4765 0.4765 0.2748
0.2748 0.3833 0.2943 0.1301 0.0997 0.0997 0.0403 0.0674 0.0674 0.0758
0.0758 0.0768 0.0702 0.0603 0.0603 0.0637
free energy = -0.123770332267E+03 energy without entropy= -0.123073345882E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 38) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.5943120E-05 (-0.9234443E-06)
number of electron 97.9999979 magnetization
augmentation part 8.9646595 magnetization
free energy = -0.123770338211E+03 energy without entropy= -0.123073220502E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201 0.7089 0.6991
(the norm of the test charge is 1.0000)
1-112.1197 2 -79.7621 3 -40.5086 4 -42.6626 5 -41.9670
6 -43.1311 7 -41.4932 8 -42.7456 9 -42.9290 10 -44.5326
11 -41.1104 12 -41.2031 13 -40.9700 14 -42.9960 15 -40.2466
16 -41.1237 17 -41.1276 18 -41.3495 19 -40.2189 20 -40.9229
21 -42.8545 22 -41.1162 23 -41.1304 24 -43.5959 25 -41.3848
26 -40.5025 27 -41.5206 28 -41.0971 29 -73.9279 30 -74.3134
31 -75.6261 32 -75.7207 33 -61.7578 34 -60.4697 35 -59.9948
36 -59.7339 37 -61.7003 38 -60.0550 39 -60.2013 40 -62.4412
E-fermi : -5.4808 XC(G=0): -2.3452 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.6552 2.00000
2 -26.5865 2.00000
3 -26.5771 2.00000
4 -26.4457 2.00000
5 -26.3537 2.00000
6 -24.9866 2.00000
7 -21.6223 2.00000
8 -21.0112 2.00000
9 -20.4017 2.00000
10 -16.4226 2.00000
11 -16.1803 2.00000
12 -16.1240 2.00000
13 -15.9438 2.00000
14 -14.8731 2.00000
15 -14.0585 2.00000
16 -13.9475 2.00000
17 -13.1944 2.00000
18 -12.6942 2.00000
19 -10.2568 2.00000
20 -10.2464 2.00000
21 -10.1555 2.00000
22 -9.8749 2.00000
23 -9.7569 2.00000
24 -9.6227 2.00000
25 -9.4924 2.00000
26 -9.4232 2.00000
27 -9.3931 2.00000
28 -9.3189 2.00000
29 -9.1974 2.00000
30 -8.6960 2.00000
31 -7.9236 2.00000
32 -7.8718 2.00000
33 -7.7676 2.00000
34 -7.7064 2.00000
35 -7.7006 2.00000
36 -7.6859 2.00000
37 -7.2488 2.00000
38 -5.8582 2.02264
39 -5.6863 2.05545
40 -5.6533 2.00855
41 -5.6311 1.95304
42 -5.5835 1.75477
43 -5.5583 1.60450
44 -5.5347 1.43771
45 -5.5248 1.36247
46 -5.5050 1.20280
47 -5.4923 1.09711
48 -5.4891 1.06987
49 -5.4804 0.99615
50 -5.4768 0.96613
51 -5.4647 0.86414
52 -5.4391 0.65537
53 -5.4361 0.63185
54 -5.4334 0.61055
55 -5.4172 0.49026
56 -5.4080 0.42687
57 -5.3913 0.32006
58 -5.3803 0.25700
59 -5.3658 0.18290
60 -5.3445 0.09335
61 -5.2641 -0.06356
62 -3.6524 -0.00000
63 -3.2208 -0.00000
64 -3.0659 -0.00000
65 -2.6941 -0.00000
66 -2.5418 -0.00000
67 -1.9623 -0.00000
68 -1.9235 -0.00000
69 -1.6059 -0.00000
70 -1.5966 -0.00000
71 -1.4149 -0.00000
72 -0.4876 -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
-25.948 -0.041 0.054 -0.056 -0.005 8.065 0.020 -0.026
-0.041 -25.922 -0.037 -0.044 0.054 0.020 8.052 0.018
0.054 -0.037 -25.981 -0.017 0.065 -0.026 0.018 8.080
-0.056 -0.044 -0.017 -26.029 -0.028 0.027 0.021 0.008
-0.005 0.054 0.065 -0.028 -25.944 0.002 -0.026 -0.031
8.065 0.020 -0.026 0.027 0.002 2.193 -0.005 0.010
0.020 8.052 0.018 0.021 -0.026 -0.005 2.198 -0.006
-0.026 0.018 8.080 0.008 -0.031 0.010 -0.006 2.186
0.027 0.021 0.008 8.103 0.014 -0.011 -0.009 -0.003
0.002 -0.026 -0.031 0.014 8.063 0.000 0.011 0.012
-0.003 -0.003 -0.001 0.001 -0.003 0.008 0.010 0.003
0.010 0.012 0.004 0.003 0.011 -0.015 -0.018 -0.005
-0.001 -0.001 -0.002 -0.000 -0.003 0.008 0.008 0.006
-0.000 0.003 -0.001 -0.001 -0.000 -0.002 -0.011 0.006
0.003 -0.000 0.000 -0.001 -0.001 -0.011 -0.002 -0.003
-0.001 -0.001 -0.003 0.000 -0.004 0.013 0.014 0.010
0.000 0.005 -0.002 -0.001 -0.000 -0.003 -0.019 0.010
0.005 0.000 0.001 -0.002 -0.001 -0.018 -0.003 -0.005
total augmentation occupancy for first ion, spin component: 1
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0.002 2.003 0.001 -0.001 0.002 0.008 0.013 0.002 -0.004 0.008 -0.011 -0.012 0.067 -0.034 -0.018 -0.031
0.001 0.001 2.002 0.000 0.000 0.005 0.002 0.006 0.000 0.004 -0.004 -0.004 0.034 -0.013 -0.012 -0.017
-0.001 -0.001 0.000 2.002 0.000 -0.004 -0.004 0.000 0.006 0.000 0.003 -0.001 -0.019 0.012 0.009 0.009
0.001 0.002 0.000 0.000 2.003 0.005 0.008 0.004 0.000 0.012 -0.008 -0.010 0.072 -0.029 -0.021 -0.036
0.010 0.008 0.005 -0.004 0.005 0.028 0.015 0.012 -0.016 0.007 -0.031 -0.010 0.185 -0.055 -0.175 -0.056
0.008 0.013 0.002 -0.004 0.008 0.015 0.034 0.000 -0.015 0.020 -0.039 -0.012 0.225 -0.203 -0.052 -0.068
0.005 0.002 0.006 0.000 0.004 0.012 0.000 0.017 0.004 0.016 -0.019 -0.004 0.140 0.064 -0.052 -0.033
-0.004 -0.004 0.000 0.006 0.000 -0.016 -0.015 0.004 0.019 0.008 0.028 0.007 -0.051 0.115 0.121 0.025
0.005 0.008 0.004 0.000 0.012 0.007 0.020 0.016 0.008 0.039 -0.035 -0.008 0.271 -0.047 0.035 -0.066
-0.009 -0.011 -0.004 0.003 -0.008 -0.031 -0.039 -0.019 0.028 -0.035 2.004 0.015 -0.219 0.111 0.103 0.158
-0.010 -0.012 -0.004 -0.001 -0.010 -0.010 -0.012 -0.004 0.007 -0.008 0.015 0.006 -0.103 0.059 0.052 0.034
0.053 0.067 0.034 -0.019 0.072 0.185 0.225 0.140 -0.051 0.271 -0.219 -0.103 2.637 -0.832 -0.679 -0.681
-0.018 -0.034 -0.013 0.012 -0.029 -0.055 -0.203 0.064 0.115 -0.047 0.111 0.059 -0.832 1.498 0.214 0.274
-0.021 -0.018 -0.012 0.009 -0.021 -0.175 -0.052 -0.052 0.121 0.035 0.103 0.052 -0.679 0.214 1.305 0.225
-0.024 -0.031 -0.017 0.009 -0.036 -0.056 -0.068 -0.033 0.025 -0.066 0.158 0.034 -0.681 0.274 0.225 0.211
0.009 0.015 0.009 -0.004 0.014 0.032 0.050 -0.004 -0.035 0.013 -0.081 -0.021 0.274 -0.317 -0.174 -0.105
0.009 0.009 0.004 -0.003 0.011 0.043 0.031 0.007 -0.035 -0.000 -0.071 -0.019 0.225 -0.174 -0.286 -0.089
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 71.93366 -302.70362 424.87262 126.59675 -78.93145 79.02782
Hartree 1454.40376 956.64147 1886.20449 32.93807 -51.87763 -60.48185
E(xc) -354.56427 -353.83050 -355.47077 0.75252 -0.34770 1.15319
Local -2613.89276 -1714.82235 -3393.70992 -130.85027 118.90389 -12.63015
n-local -35.85545 -17.93530 -20.75789 -5.94768 -8.91676 -8.50276
augment 189.77512 187.82108 188.98992 0.35479 0.79776 0.25740
Kinetic 1245.25396 1204.95218 1240.49911 -38.80296 17.47768 -10.06644
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -30.8381004 -27.7691826 -17.2645659 -14.9587603 -2.8942244 -11.2427812
in kB -14.6394386 -13.1825644 -8.1958210 -7.1012108 -1.3739439 -5.3371642
external PRESSURE = -12.0059414 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.544E+02 -.260E+03 0.970E+02 -.568E+02 0.264E+03 -.997E+02 0.154E+01 -.321E+01 0.190E+01 0.236E-02 -.645E-02 0.740E-02
-.302E+02 0.528E+02 -.260E+02 0.309E+02 -.520E+02 0.264E+02 -.820E+00 -.118E+01 -.730E+00 -.221E-02 -.189E-02 0.215E-02
0.147E+02 0.545E+01 -.449E+01 -.163E+02 -.864E+01 0.615E+01 0.191E+01 0.384E+01 -.197E+01 -.477E-03 0.603E-03 0.902E-04
0.480E+01 0.130E+02 -.157E+02 -.484E+01 -.136E+02 0.178E+02 0.867E-01 0.528E+00 -.220E+01 0.112E-03 0.833E-04 -.447E-03
-.310E+01 -.336E+02 0.579E+01 0.309E+01 0.330E+02 -.549E+01 -.328E-01 -.224E+00 0.808E-01 -.200E-03 -.281E-03 -.272E-03
-.156E+02 0.445E+02 0.131E+02 0.189E+02 -.493E+02 -.157E+02 -.288E+01 0.451E+01 0.191E+01 -.262E-02 0.224E-02 0.110E-02
-.429E+01 -.354E+01 -.341E+01 0.432E+01 0.356E+01 0.327E+01 0.874E-02 0.315E-01 -.226E-01 0.210E-03 0.557E-03 -.173E-03
0.667E+01 -.523E+00 0.166E+02 -.699E+01 0.186E+01 -.188E+02 0.369E+00 -.139E+01 0.207E+01 0.163E-03 -.267E-03 0.362E-03
0.326E+02 -.102E+02 0.869E+01 -.370E+02 0.117E+02 -.984E+01 0.469E+01 -.155E+01 0.127E+01 0.115E-02 -.374E-04 0.286E-03
0.160E+02 0.564E+02 0.206E+01 -.181E+02 -.620E+02 -.186E+01 0.212E+01 0.562E+01 -.129E+00 -.226E-03 -.102E-03 -.919E-04
-.166E+02 0.226E+02 -.101E+02 0.206E+02 -.245E+02 0.135E+02 -.376E+01 0.174E+01 -.319E+01 -.439E-03 -.915E-03 -.785E-03
0.658E+01 0.822E+01 0.280E+01 -.646E+01 -.812E+01 -.264E+01 0.244E-01 -.338E-02 0.232E-01 0.234E-03 0.450E-03 0.441E-03
0.546E+01 0.137E+02 0.111E+02 -.950E+01 -.151E+02 -.122E+02 0.445E+01 0.152E+01 0.118E+01 0.518E-03 -.336E-03 -.133E-02
0.180E+01 0.128E+02 0.260E+01 -.146E+01 -.135E+02 -.245E+01 -.436E+00 0.855E+00 0.778E-01 0.362E-04 0.140E-03 0.916E-04
0.279E+01 0.818E+00 -.517E+01 -.374E+01 -.331E+01 0.584E+01 0.153E+01 0.393E+01 -.111E+01 0.229E-03 0.339E-03 -.397E-03
0.105E+02 0.511E+01 -.682E+01 -.119E+02 -.764E+01 0.804E+01 0.201E+01 0.356E+01 -.173E+01 -.147E-03 -.309E-03 0.149E-03
-.117E+01 -.472E+01 -.560E+00 0.116E+01 0.470E+01 0.554E+00 0.153E-02 0.994E-02 0.552E-02 -.504E-04 -.297E-03 -.305E-03
0.659E+01 -.607E+01 0.377E+01 -.647E+01 0.597E+01 -.379E+01 0.380E-02 0.684E-02 0.602E-02 -.379E-03 0.284E-03 0.570E-03
-.101E+02 -.295E+02 0.637E+01 0.110E+02 0.320E+02 -.710E+01 -.151E+01 -.384E+01 0.118E+01 0.208E-03 0.298E-03 -.425E-03
-.326E+02 0.116E+00 -.149E+00 0.367E+02 0.131E+01 0.121E+01 -.441E+01 -.154E+01 -.123E+01 0.914E-03 0.592E-04 -.105E-02
-.532E+02 -.139E+02 -.453E+02 0.564E+02 0.159E+02 0.480E+02 -.263E+01 -.262E+01 -.206E+01 -.836E-03 -.801E-03 -.405E-03
0.150E+02 0.878E+01 0.139E+02 -.191E+02 -.691E+01 -.171E+02 0.375E+01 -.180E+01 0.305E+01 -.585E-03 -.907E-03 -.737E-03
-.703E+01 -.254E+02 0.726E+01 0.847E+01 0.279E+02 -.851E+01 -.202E+01 -.359E+01 0.177E+01 -.169E-03 -.325E-03 0.199E-04
0.780E+01 0.236E+02 -.506E+02 -.811E+01 -.250E+02 0.540E+02 0.988E+00 0.273E+01 -.356E+01 -.288E-03 -.521E-04 0.883E-04
-.885E+01 -.130E+02 -.848E+01 0.841E+01 0.128E+02 0.848E+01 -.937E-01 -.386E-01 0.426E-02 0.460E-04 0.122E-03 -.618E-03
-.281E+01 -.267E+02 0.105E+02 0.441E+01 0.299E+02 -.121E+02 -.193E+01 -.378E+01 0.195E+01 -.216E-03 0.442E-03 0.135E-03
0.185E+01 0.674E+01 0.112E+01 -.178E+01 -.628E+01 -.919E+00 0.677E-02 -.336E-01 -.677E-02 -.461E-03 -.191E-02 -.465E-03
-.847E+00 -.327E+01 -.826E+00 0.839E+00 0.330E+01 0.766E+00 -.118E-01 0.731E-02 -.140E-01 0.316E-03 -.548E-03 0.573E-03
-.685E+02 -.114E+03 0.332E+02 0.779E+02 0.138E+03 -.362E+02 -.136E+02 -.350E+02 0.428E+01 0.861E-03 0.152E-02 -.172E-02
0.108E+03 0.926E+02 0.846E+02 -.119E+03 -.107E+03 -.101E+03 0.156E+02 0.198E+02 0.217E+02 -.424E-03 -.454E-04 -.284E-02
0.196E+03 0.565E+01 0.880E+02 -.221E+03 -.124E+02 -.979E+02 0.356E+02 0.101E+02 0.137E+02 0.283E-02 0.266E-03 -.229E-02
-.162E+03 -.962E+02 -.621E+02 0.187E+03 0.997E+02 0.719E+02 -.344E+02 -.531E+01 -.142E+02 -.307E-02 0.210E-02 -.576E-02
0.129E+02 0.673E+02 0.340E+01 -.221E+02 -.553E+02 0.611E+01 0.876E+01 -.126E+02 -.886E+01 -.307E-02 0.241E-02 0.410E-03
0.298E+02 0.130E+03 -.482E+00 -.275E+02 -.124E+03 0.165E-01 0.187E+01 0.482E+01 -.915E+00 -.133E-03 0.361E-03 -.839E-03
0.832E+02 0.684E+00 0.423E+02 -.895E+02 -.669E+00 -.467E+02 0.114E+02 0.138E+00 0.825E+01 -.732E-02 0.227E-02 -.301E-02
-.646E+02 0.162E+03 -.722E+02 0.605E+02 -.175E+03 0.695E+02 0.423E+01 0.121E+02 0.301E+01 0.855E-03 0.231E-02 0.150E-02
-.235E+02 0.150E+02 -.137E+02 0.391E+02 -.203E+02 0.177E+02 -.159E+02 0.542E+01 -.413E+01 0.409E-03 0.130E-02 0.541E-03
-.630E+02 0.141E+01 -.442E+02 0.693E+02 -.675E+00 0.488E+02 -.118E+02 -.851E+00 -.809E+01 0.268E-02 0.454E-02 0.188E-02
-.516E+02 -.108E+03 -.962E+02 0.539E+02 0.112E+03 0.962E+02 -.645E+01 -.105E+02 -.508E+01 -.140E-02 0.838E-04 -.103E-02
0.434E+01 0.729E+01 0.407E+01 -.438E+01 -.720E+01 -.421E+01 0.703E-01 -.130E+00 0.214E+00 0.105E-02 -.265E-03 -.941E-05
-----------------------------------------------------------------------------------------------
0.170E+01 0.792E+01 -.836E+01 -.417E-13 -.107E-13 -.417E-13 -.169E+01 -.793E+01 0.836E+01 -.955E-02 0.703E-02 -.722E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.73600 7.41664 7.85737 -0.841644 0.547271 -0.758916
-9.00501 -0.04121 24.12237 -0.151809 -0.345534 -0.302932
3.37310 4.89570 3.56511 0.340150 0.643855 -0.308119
2.42502 13.33014 3.61465 0.045275 -0.063256 -0.118402
2.20852 6.17080 10.27101 -0.040569 -0.812324 0.382924
2.47548 0.75123 9.97781 0.435107 -0.285873 -0.705102
7.18913 4.79713 12.44319 0.044823 0.057935 -0.159064
2.33664 14.05924 1.94435 0.051853 -0.049995 -0.098803
11.21537 3.71268 3.65527 0.294652 -0.084821 0.124899
5.43666 15.37406 0.66896 0.018209 0.036283 0.067165
5.61134 14.40904 4.78468 0.225720 -0.165516 0.206888
-0.35618 15.42571 7.30661 0.150790 0.092030 0.186802
6.44317 1.62166 4.06373 0.409168 0.135332 0.064881
2.45559 13.56991 2.70239 -0.101538 0.119977 0.235911
6.42664 5.05108 1.50664 0.574307 1.444070 -0.444377
12.38372 5.82955 1.78692 0.575799 1.027302 -0.504527
7.08690 9.24938 14.65448 0.000322 -0.010386 -0.001133
1.11035 4.66662 6.20077 0.119544 -0.096055 -0.017465
6.71089 5.77590 1.29139 -0.565923 -1.380897 0.454299
7.14414 1.86293 4.25288 -0.251182 -0.115630 -0.164123
9.05579 6.58341 9.15295 0.626503 -0.691751 0.659570
5.07562 14.66161 4.33955 -0.281281 0.071855 -0.206930
12.74255 6.46640 1.47447 -0.575344 -1.040832 0.511079
14.42503 3.07095 0.27034 0.684147 1.334580 -0.228128
1.98651 4.76239 14.24728 -0.530686 -0.208876 -0.001038
3.69161 5.52615 3.24137 -0.333258 -0.634934 0.299015
5.61782 12.01968 7.83902 0.073350 0.427315 0.196572
13.96436 9.34187 6.38047 -0.020259 0.040519 -0.073176
6.29798 2.62091 0.49749 -4.137677 -10.706356 1.292078
14.04665 -12.02469 -16.58554 4.063050 5.368108 5.235786
0.85200 18.93321 40.43627 10.316145 3.401518 3.836018
47.00706 -40.71504 25.88283 -10.314798 -1.832736 -4.407964
1.90872 1.62947 10.37445 -0.467928 -0.557387 0.655117
5.82034 1.38747 0.64058 4.125085 10.626462 -1.381850
4.43856 2.63482 5.42122 5.214324 0.156261 3.798164
8.40699 5.73388 8.67320 0.146855 0.119142 0.275609
12.27474 3.36079 3.94229 -0.287711 0.089938 -0.127708
35.75111 2.65323 -8.67793 -5.453851 -0.111022 -3.531860
14.64843 3.71810 14.33771 -4.204973 -6.501015 -5.015071
-47.04295 56.81246 -12.32355 0.025253 -0.044557 0.073912
-----------------------------------------------------------------------------------
total drift: 0.003296 -0.005161 -0.005453
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -123.7703382106 eV
energy without entropy= -123.0732205025 energy(sigma->0) = -123.53796564
d Force = 0.3695855E+01[ 0.160E+01, 0.579E+01] d Energy = 0.3546703E+01 0.149E+00
d Force =-0.7794129E+00[-0.204E+02, 0.188E+02] d Ewald =-0.2998825E+00-0.480E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.379E+02 g(Stress)= 0.000E+00
retain information from N= 6 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 4.1826
eigenvalue spectrum of G is 22.6633 0.0001 0.9173 0.9173 0.2989 0.2989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.8066475E+00 (-0.5491402E+00)
number of electron 97.9999987 magnetization
augmentation part 8.9495965 magnetization
free energy = -0.122963684773E+03 energy without entropy= -0.122248752316E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 2) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.3757585E+01 (-0.7238318E+00)
number of electron 97.9999976 magnetization
augmentation part 8.2193499 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0514
0.0514
free energy = -0.126721269388E+03 energy without entropy= -0.126659732373E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 3) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1310516E+01 (-0.1336300E+01)
number of electron 97.9999992 magnetization
augmentation part 9.2890395 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0866
0.1233 0.0499
free energy = -0.125410753340E+03 energy without entropy= -0.125143600457E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 4) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1479172E+01 (-0.3584404E+00)
number of electron 97.9999996 magnetization
augmentation part 8.9217073 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0739
0.1352 0.0542 0.0323
free energy = -0.123931581102E+03 energy without entropy= -0.123449528191E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 5) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.6461052E+00 (-0.1249810E+00)
number of electron 97.9999985 magnetization
augmentation part 9.0767871 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0659
0.1020 0.0802 0.0568 0.0245
free energy = -0.123285475913E+03 energy without entropy= -0.122922954985E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 6) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2527863E+00 (-0.6448586E-01)
number of electron 97.9999984 magnetization
augmentation part 9.0236485 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0723
0.1116 0.1116 0.0590 0.0544 0.0251
free energy = -0.123032689574E+03 energy without entropy= -0.122513215578E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 7) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.3489250E-01 (-0.2158521E-01)
number of electron 97.9999985 magnetization
augmentation part 8.9893123 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1043
0.2138 0.2138 0.0670 0.0670 0.0394 0.0247
free energy = -0.122997797076E+03 energy without entropy= -0.122393034711E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 8) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2666038E-01 (-0.4517686E-01)
number of electron 97.9999988 magnetization
augmentation part 8.8985821 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1143
0.2436 0.2436 0.1240 0.0634 0.0634 0.0247 0.0377
free energy = -0.122971136697E+03 energy without entropy= -0.122293149758E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 9) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.2029534E-01 (-0.1753869E-01)
number of electron 97.9999988 magnetization
augmentation part 8.8910800 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1460
0.5027 0.2037 0.2037 0.0692 0.0692 0.0571 0.0247 0.0374
free energy = -0.122991432034E+03 energy without entropy= -0.122241343917E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 10) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.2146167E-01 (-0.1522411E-01)
number of electron 97.9999987 magnetization
augmentation part 8.8780953 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1515
0.6066 0.2087 0.2087 0.0928 0.0662 0.0662 0.0247 0.0374 0.0523
free energy = -0.122969970363E+03 energy without entropy= -0.122273411293E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 11) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.2538138E-01 (-0.8170671E-02)
number of electron 97.9999986 magnetization
augmentation part 8.9159379 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1753
0.5600 0.4378 0.2143 0.2143 0.0247 0.0825 0.0374 0.0647 0.0647 0.0524
free energy = -0.122944588986E+03 energy without entropy= -0.122239185241E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 12) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.8292831E-02 (-0.4707392E-02)
number of electron 97.9999986 magnetization
augmentation part 8.9399999 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2271
0.9398 0.7392 0.2103 0.2103 0.0909 0.0247 0.0374 0.0675 0.0675 0.0525
0.0580
free energy = -0.122952881817E+03 energy without entropy= -0.122261909393E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 13) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1338489E-02 (-0.3169882E-02)
number of electron 97.9999985 magnetization
augmentation part 8.9679368 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2377
1.1187 0.7700 0.2079 0.2079 0.1503 0.0247 0.0885 0.0374 0.0674 0.0674
0.0601 0.0520
free energy = -0.122954220306E+03 energy without entropy= -0.122287681843E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 14) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.2752144E-02 (-0.1646478E-02)
number of electron 97.9999986 magnetization
augmentation part 8.9726327 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2949
1.5970 0.9510 0.3863 0.2116 0.2116 0.0944 0.0247 0.0374 0.0775 0.0663
0.0663 0.0522 0.0576
free energy = -0.122951468163E+03 energy without entropy= -0.122280984108E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 15) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.3588710E-02 (-0.1819765E-02)
number of electron 97.9999986 magnetization
augmentation part 8.9607142 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3274
2.1464 1.0124 0.4438 0.2122 0.2122 0.1046 0.0247 0.0856 0.0374 0.0672
0.0672 0.0520 0.0572 0.0614
free energy = -0.122955056873E+03 energy without entropy= -0.122292412874E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 16) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.5668819E-02 (-0.1911196E-02)
number of electron 97.9999986 magnetization
augmentation part 8.9451011 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3199
2.2278 1.0159 0.4335 0.2127 0.2127 0.1535 0.0247 0.0889 0.0889 0.0374
0.0672 0.0672 0.0519 0.0580 0.0580
free energy = -0.122949388054E+03 energy without entropy= -0.122267901905E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 17) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1488240E-03 (-0.3686061E-03)
number of electron 97.9999986 magnetization
augmentation part 8.9424761 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3364
2.3541 1.0197 0.4757 0.4757 0.2120 0.2120 0.1047 0.0247 0.0882 0.0374
0.0768 0.0670 0.0670 0.0519 0.0577 0.0577
free energy = -0.122949536878E+03 energy without entropy= -0.122267054911E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 18) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2002634E-03 (-0.1036992E-02)
number of electron 97.9999986 magnetization
augmentation part 8.9338818 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3263
2.3757 1.0175 0.4968 0.4968 0.2121 0.2121 0.1215 0.0247 0.0893 0.0893
0.0374 0.0716 0.0672 0.0672 0.0519 0.0577 0.0577
free energy = -0.122949336615E+03 energy without entropy= -0.122244966996E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 19) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.6898323E-03 (-0.1134456E-03)
number of electron 97.9999986 magnetization
augmentation part 8.9305070 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3230
2.3848 1.0013 0.4723 0.4723 0.3609 0.2123 0.2123 0.1009 0.0247 0.0895
0.0374 0.0775 0.0670 0.0670 0.0665 0.0519 0.0576 0.0576
free energy = -0.122950026447E+03 energy without entropy= -0.122245061662E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 20) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1615582E-02 (-0.2112519E-03)
number of electron 97.9999986 magnetization
augmentation part 8.9371350 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3300
2.3901 0.9908 0.5659 0.5659 0.4214 0.2122 0.2122 0.2137 0.1020 0.0247
0.0890 0.0374 0.0779 0.0670 0.0670 0.0657 0.0519 0.0576 0.0576
free energy = -0.122948410865E+03 energy without entropy= -0.122251519343E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 21) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.3838605E-03 (-0.8364584E-04)
number of electron 97.9999986 magnetization
augmentation part 8.9406464 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3723
2.4972 1.3094 0.9750 0.4961 0.4961 0.4778 0.2122 0.2122 0.0247 0.1025
0.0374 0.0888 0.0792 0.0670 0.0670 0.0711 0.0519 0.0576 0.0576 0.0646
free energy = -0.122948794726E+03 energy without entropy= -0.122257971834E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 22) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.8497973E-04 (-0.6760338E-04)
number of electron 97.9999986 magnetization
augmentation part 8.9387092 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3780
2.4574 1.3995 0.8423 0.6210 0.6210 0.4023 0.4023 0.2123 0.2123 0.1022
0.0247 0.0889 0.0374 0.0787 0.0670 0.0670 0.0519 0.0576 0.0576 0.0706
0.0644
free energy = -0.122948879706E+03 energy without entropy= -0.122252849709E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 23) ---------------------------------------
eigenvalue-minimisations : 90
total energy-change (2. order) : 0.5340909E-04 (-0.1024678E-04)
number of electron 97.9999986 magnetization
augmentation part 8.9392340 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3857
2.4725 1.4727 0.8897 0.6296 0.6296 0.4042 0.4042 0.3910 0.2123 0.2123
0.0247 0.1023 0.0374 0.0889 0.0787 0.0519 0.0670 0.0670 0.0576 0.0576
0.0706 0.0644
free energy = -0.122948826296E+03 energy without entropy= -0.122254827875E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 24) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.1312791E-04 (-0.1709585E-05)
number of electron 97.9999986 magnetization
augmentation part 8.9397374 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4053
2.5221 1.6971 1.0011 0.7498 0.7498 0.4999 0.4207 0.4207 0.2123 0.2123
0.0247 0.1023 0.0374 0.0889 0.0787 0.0519 0.0670 0.0670 0.0576 0.0576
0.0643 0.0706 0.0684
free energy = -0.122948839424E+03 energy without entropy= -0.122254787035E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 25) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.5791753E-07 (-0.1347427E-05)
number of electron 97.9999986 magnetization
augmentation part 8.9397374 magnetization
free energy = -0.122948839482E+03 energy without entropy= -0.122255359736E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201 0.7089 0.6991
(the norm of the test charge is 1.0000)
1-112.1202 2 -79.7625 3 -40.5145 4 -42.6639 5 -41.9839
6 -43.1494 7 -41.4956 8 -42.7484 9 -42.9436 10 -44.5358
11 -41.1030 12 -41.2064 13 -40.9915 14 -42.9970 15 -40.2466
16 -41.1155 17 -41.1297 18 -41.3517 19 -40.2187 20 -40.9448
21 -42.8613 22 -41.1085 23 -41.1222 24 -43.5193 25 -41.4059
26 -40.5085 27 -41.5200 28 -41.0992 29 -73.9294 30 -74.3661
31 -75.6256 32 -75.7209 33 -61.7663 34 -60.4709 35 -60.0338
36 -59.7363 37 -61.7017 38 -60.0938 39 -60.2735 40 -62.4433
E-fermi : -5.4822 XC(G=0): -2.3465 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.6562 2.00000
2 -26.5872 2.00000
3 -26.5778 2.00000
4 -26.4465 2.00000
5 -26.3545 2.00000
6 -24.5449 2.00000
7 -21.2564 2.00000
8 -21.0128 2.00000
9 -20.4027 2.00000
10 -16.4281 2.00000
11 -16.1471 2.00000
12 -16.1291 2.00000
13 -15.9543 2.00000
14 -14.8761 2.00000
15 -14.2057 2.00000
16 -13.9490 2.00000
17 -13.2490 2.00000
18 -12.6948 2.00000
19 -10.2440 2.00000
20 -10.1632 2.00000
21 -10.0966 2.00000
22 -9.8666 2.00000
23 -9.6583 2.00000
24 -9.5795 2.00000
25 -9.4098 2.00000
26 -9.4009 2.00000
27 -9.3276 2.00000
28 -9.3198 2.00000
29 -9.2098 2.00000
30 -8.6965 2.00000
31 -7.8757 2.00000
32 -7.7684 2.00000
33 -7.7512 2.00000
34 -7.7056 2.00000
35 -7.6877 2.00000
36 -7.6046 2.00000
37 -7.2273 2.00000
38 -5.8583 2.02308
39 -5.6884 2.05612
40 -5.6548 2.00883
41 -5.6319 1.95127
42 -5.5866 1.76386
43 -5.5600 1.60625
44 -5.5360 1.43777
45 -5.5264 1.36380
46 -5.5066 1.20513
47 -5.4946 1.10462
48 -5.4908 1.07301
49 -5.4814 0.99327
50 -5.4776 0.96153
51 -5.4661 0.86389
52 -5.4404 0.65478
53 -5.4374 0.63121
54 -5.4345 0.60898
55 -5.4187 0.49136
56 -5.4094 0.42675
57 -5.3927 0.32035
58 -5.3817 0.25694
59 -5.3671 0.18259
60 -5.3417 0.07867
61 -5.2646 -0.06405
62 -3.8030 -0.00000
63 -3.2608 -0.00000
64 -3.2204 -0.00000
65 -2.8618 -0.00000
66 -2.5431 -0.00000
67 -1.9663 -0.00000
68 -1.9255 -0.00000
69 -1.8314 -0.00000
70 -1.6562 -0.00000
71 -1.4778 -0.00000
72 -0.4862 -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
-25.949 -0.041 0.053 -0.055 -0.005 8.065 0.020 -0.025
-0.041 -25.923 -0.037 -0.044 0.053 0.020 8.052 0.018
0.053 -0.037 -25.981 -0.017 0.065 -0.025 0.018 8.080
-0.055 -0.044 -0.017 -26.029 -0.028 0.026 0.021 0.008
-0.005 0.053 0.065 -0.028 -25.944 0.002 -0.026 -0.031
8.065 0.020 -0.025 0.026 0.002 2.193 -0.005 0.010
0.020 8.052 0.018 0.021 -0.026 -0.005 2.198 -0.006
-0.025 0.018 8.080 0.008 -0.031 0.010 -0.006 2.186
0.026 0.021 0.008 8.104 0.014 -0.011 -0.009 -0.003
0.002 -0.026 -0.031 0.014 8.063 0.000 0.011 0.012
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0.003 -0.000 0.000 -0.001 -0.001 -0.011 -0.002 -0.003
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0.000 0.005 -0.002 -0.001 -0.000 -0.003 -0.019 0.010
0.005 0.000 0.000 -0.001 -0.001 -0.018 -0.003 -0.005
total augmentation occupancy for first ion, spin component: 1
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0.002 2.003 0.001 -0.001 0.002 0.008 0.013 0.002 -0.004 0.008 -0.011 -0.012 0.066 -0.034 -0.018 -0.031
0.001 0.001 2.002 0.000 0.000 0.005 0.002 0.006 0.000 0.004 -0.004 -0.004 0.035 -0.014 -0.012 -0.017
-0.001 -0.001 0.000 2.002 0.000 -0.004 -0.004 0.000 0.006 0.000 0.003 -0.001 -0.019 0.012 0.009 0.009
0.001 0.002 0.000 0.000 2.003 0.005 0.008 0.004 0.000 0.012 -0.008 -0.010 0.073 -0.029 -0.021 -0.036
0.010 0.008 0.005 -0.004 0.005 0.028 0.015 0.012 -0.016 0.007 -0.031 -0.011 0.185 -0.055 -0.176 -0.056
0.008 0.013 0.002 -0.004 0.008 0.015 0.034 0.000 -0.015 0.020 -0.039 -0.012 0.225 -0.203 -0.052 -0.068
0.005 0.002 0.006 0.000 0.004 0.012 0.000 0.017 0.004 0.016 -0.019 -0.004 0.140 0.064 -0.052 -0.033
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0.053 0.066 0.035 -0.019 0.073 0.185 0.225 0.140 -0.051 0.271 -0.220 -0.103 2.637 -0.831 -0.679 -0.682
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-0.024 -0.031 -0.017 0.009 -0.036 -0.056 -0.068 -0.033 0.025 -0.066 0.159 0.034 -0.682 0.274 0.225 0.212
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0.009 0.009 0.004 -0.003 0.011 0.043 0.031 0.007 -0.035 -0.000 -0.071 -0.019 0.226 -0.175 -0.287 -0.089
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 66.10199 -304.25302 418.27591 123.53162 -81.99226 75.09317
Hartree 1451.58492 952.21400 1880.82536 33.27903 -51.33695 -59.29322
E(xc) -354.12864 -353.37970 -355.04746 0.74619 -0.35347 1.14556
Local -2606.55507 -1708.20656 -3382.23989 -129.11595 120.34430 -11.68774
n-local -34.33584 -16.62002 -19.52543 -5.68553 -8.71158 -8.33081
augment 189.74575 187.78955 188.96115 0.34243 0.79597 0.25481
Kinetic 1243.18253 1201.57352 1238.35055 -38.75766 17.57642 -9.35154
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -32.2964953 -28.7743640 -18.2919395 -15.6598731 -3.6775720 -12.1697640
in kB -15.3317667 -13.6597433 -8.6835350 -7.4340426 -1.7458141 -5.7772208
external PRESSURE = -12.5583483 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.545E+02 -.261E+03 0.971E+02 -.569E+02 0.264E+03 -.997E+02 0.155E+01 -.321E+01 0.192E+01 -.118E-01 -.833E-02 -.714E-02
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0.823E+02 0.699E+00 0.415E+02 -.886E+02 -.692E+00 -.460E+02 0.115E+02 0.146E+00 0.828E+01 0.200E-01 0.143E-02 0.952E-02
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-.235E+02 0.150E+02 -.137E+02 0.392E+02 -.203E+02 0.177E+02 -.159E+02 0.542E+01 -.414E+01 -.823E-03 -.539E-03 0.285E-02
-.620E+02 0.146E+01 -.435E+02 0.685E+02 -.713E+00 0.481E+02 -.119E+02 -.859E+00 -.813E+01 -.198E-01 0.269E-02 -.198E-01
-.481E+02 -.104E+03 -.902E+02 0.500E+02 0.108E+03 0.897E+02 -.644E+01 -.106E+02 -.533E+01 0.669E-02 0.315E-02 -.549E-03
0.433E+01 0.729E+01 0.407E+01 -.438E+01 -.720E+01 -.421E+01 0.701E-01 -.130E+00 0.214E+00 0.131E-03 -.301E-03 0.241E-03
-----------------------------------------------------------------------------------------------
0.234E+01 0.821E+01 -.718E+01 0.568E-13 0.888E-15 0.338E-13 -.232E+01 -.825E+01 0.720E+01 -.984E-02 0.430E-01 -.114E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.73600 7.41664 7.85737 -0.846214 0.551692 -0.764090
-9.00652 -0.04051 24.12440 -0.152506 -0.343391 -0.303513
3.37316 4.89589 3.56497 0.333912 0.632047 -0.302409
2.42491 13.33027 3.61497 0.045473 -0.062932 -0.122400
2.20853 6.17220 10.27032 -0.054961 -0.928161 0.429495
2.47470 0.75163 9.97912 0.440089 -0.281160 -0.749524
7.18903 4.79699 12.44355 0.044564 0.057724 -0.158867
2.33652 14.05937 1.94456 0.051986 -0.050572 -0.099312
11.21605 3.71242 3.65536 0.263945 -0.074534 0.115436
5.43673 15.37426 0.66879 0.014469 0.027005 0.066977
5.61229 14.40873 4.78543 0.161251 -0.135322 0.153418
-0.35653 15.42550 7.30618 0.149883 0.091436 0.185468
6.44325 1.62172 4.06388 0.388034 0.128782 0.060338
2.45583 13.56964 2.70181 -0.102422 0.120149 0.239732
6.42651 5.05080 1.50675 0.578509 1.454526 -0.448048
12.38370 5.82951 1.78695 0.577420 1.030141 -0.506275
7.08690 9.24941 14.65448 0.000198 -0.010438 -0.001281
1.11010 4.66683 6.20080 0.119532 -0.096854 -0.018256
6.71099 5.77603 1.29126 -0.570263 -1.391507 0.457663
7.14364 1.86285 4.25299 -0.233515 -0.107389 -0.156413
9.05424 6.58497 9.15133 0.633314 -0.692528 0.665803
5.07480 14.66214 4.33880 -0.217278 0.041432 -0.153673
12.74256 6.46647 1.47444 -0.577067 -1.043941 0.512423
14.42403 3.06929 0.26971 0.636248 1.255534 -0.188139
1.98825 4.76309 14.24716 -0.597679 -0.234928 0.001331
3.69153 5.52595 3.24153 -0.327342 -0.623317 0.293026
5.61765 12.01870 7.83857 0.072851 0.424967 0.195743
13.96441 9.34177 6.38063 -0.020318 0.040383 -0.073204
6.29794 2.62085 0.49764 -4.137499 -10.706117 1.291903
14.03732 -12.03697 -16.59818 4.518476 5.927492 6.023124
0.83828 18.92813 40.43113 10.889162 3.519198 4.027921
47.02101 -40.71353 25.88895 -10.849592 -1.899401 -4.670230
1.90942 1.63145 10.37339 -0.497377 -0.494182 0.730966
5.82030 1.38742 0.64066 4.128297 10.635225 -1.382082
4.43513 2.63458 5.41824 5.201999 0.154963 3.779310
8.40669 5.73370 8.67260 0.145116 0.116050 0.274120
12.27404 3.36104 3.94221 -0.257335 0.079619 -0.119301
35.75697 2.65344 -8.67694 -5.436765 -0.111959 -3.514518
14.65697 3.73137 14.35113 -4.541699 -6.955062 -5.846319
-47.04299 56.81254 -12.32371 0.025106 -0.044670 0.073657
-----------------------------------------------------------------------------------
total drift: 0.007048 -0.001348 0.001217
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -122.9488394823 eV
energy without entropy= -122.2553597363 energy(sigma->0) = -122.71767957
d Force =-0.8191934E+00[-0.849E+00,-0.789E+00] d Energy =-0.8214987E+00 0.231E-02
d Force = 0.1398237E+02[ 0.136E+02, 0.143E+02] d Ewald = 0.1397774E+02 0.463E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.411E+02 g(Stress)= 0.000E+00
retain information from N= 7 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 4.3395
eigenvalue spectrum of G is 27.5605 0.9143 0.9143 0.0001 0.4916 0.4916 0.0044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.4033590E+01 (-0.3391666E+02)
number of electron 97.9999962 magnetization
augmentation part 9.1142419 magnetization
free energy = -0.126982429482E+03 energy without entropy= -0.126447085852E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 2) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2569482E+02 (-0.5352496E+01)
number of electron 97.9999956 magnetization
augmentation part 9.7130575 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2574
0.2574
free energy = -0.152677245306E+03 energy without entropy= -0.152598277568E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 3) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1851490E+02 (-0.3764695E+01)
number of electron 97.9999951 magnetization
augmentation part 9.1611760 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2334
0.2334 0.2334
free energy = -0.134162341588E+03 energy without entropy= -0.134165656027E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 4) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1618835E+01 (-0.7383580E+01)
number of electron 97.9999985 magnetization
augmentation part 8.6733118 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2059
0.3291 0.2158 0.0728
free energy = -0.132543506725E+03 energy without entropy= -0.132352083669E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 5) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.4035807E+01 (-0.4922496E+00)
number of electron 97.9999949 magnetization
augmentation part 9.5396173 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2084
0.4381 0.1719 0.1719 0.0518
free energy = -0.128507700190E+03 energy without entropy= -0.128332610436E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 6) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1698987E+01 (-0.1634585E+01)
number of electron 97.9999945 magnetization
augmentation part 9.3543529 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2214
0.5197 0.2738 0.1671 0.0906 0.0557
free energy = -0.126808713145E+03 energy without entropy= -0.126423909532E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 7) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1945448E+00 (-0.4129624E+00)
number of electron 97.9999982 magnetization
augmentation part 8.6385682 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2286
0.6723 0.2457 0.2457 0.0709 0.0709 0.0659
free energy = -0.126614168395E+03 energy without entropy= -0.126278093847E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 8) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.8191168E+00 (-0.6830954E+00)
number of electron 97.9999953 magnetization
augmentation part 9.5317300 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2259
0.7490 0.2611 0.2611 0.1026 0.1026 0.0524 0.0524
free energy = -0.127433285183E+03 energy without entropy= -0.127200371795E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 9) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1289192E+01 (-0.4069757E+00)
number of electron 97.9999946 magnetization
augmentation part 9.2991720 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2614
0.8554 0.3860 0.3860 0.1437 0.1437 0.0627 0.0627 0.0510
free energy = -0.126144093461E+03 energy without entropy= -0.125813003829E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 10) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.5446023E+00 (-0.4757816E+00)
number of electron 97.9999943 magnetization
augmentation part 9.4435610 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3064
1.1505 0.7131 0.3090 0.1693 0.1693 0.0752 0.0613 0.0613 0.0482
free energy = -0.126688695785E+03 energy without entropy= -0.126416417667E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 11) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1456674E-01 (-0.2827231E+00)
number of electron 97.9999950 magnetization
augmentation part 9.5850035 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3102
1.2909 0.7982 0.2629 0.2629 0.1213 0.1213 0.0715 0.0620 0.0620 0.0488
free energy = -0.126674129044E+03 energy without entropy= -0.126206279194E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 12) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.6763226E+00 (-0.2131993E+00)
number of electron 97.9999952 magnetization
augmentation part 9.4226782 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2918
1.2623 0.7840 0.2939 0.2939 0.1304 0.1304 0.0710 0.0710 0.0621 0.0621
0.0487
free energy = -0.125997806481E+03 energy without entropy= -0.125443267781E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 13) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2040617E+00 (-0.1364505E+00)
number of electron 97.9999962 magnetization
augmentation part 9.2170904 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2733
1.2527 0.6750 0.3298 0.3298 0.1390 0.1390 0.0861 0.0861 0.0623 0.0623
0.0688 0.0485
free energy = -0.125793744753E+03 energy without entropy= -0.125188317124E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 14) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.2266065E-02 (-0.4887783E-01)
number of electron 97.9999965 magnetization
augmentation part 9.0812215 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2735
1.3169 0.6156 0.2631 0.2631 0.2970 0.2307 0.1264 0.1264 0.0621 0.0621
0.0720 0.0720 0.0486
free energy = -0.125791478688E+03 energy without entropy= -0.125218140292E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 15) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.7496374E-01 (-0.3395890E-01)
number of electron 97.9999953 magnetization
augmentation part 9.2362951 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3250
1.6703 0.8926 0.4301 0.4301 0.2370 0.2370 0.1300 0.1300 0.0486 0.0623
0.0623 0.0782 0.0782 0.0631
free energy = -0.125716514948E+03 energy without entropy= -0.125062575984E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 16) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.3435040E+00 (-0.1761842E+00)
number of electron 97.9999949 magnetization
augmentation part 9.3778808 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3236
1.7665 0.9641 0.4597 0.4597 0.2329 0.2329 0.1330 0.1330 0.0834 0.0834
0.0624 0.0624 0.0486 0.0689 0.0629
free energy = -0.126060018906E+03 energy without entropy= -0.125415218042E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 17) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.3961660E+00 (-0.1370397E+00)
number of electron 97.9999957 magnetization
augmentation part 9.1935421 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3181
1.8187 0.9479 0.4915 0.4915 0.2376 0.2376 0.1285 0.1285 0.1301 0.0960
0.0486 0.0624 0.0624 0.0737 0.0737 0.0612
free energy = -0.125663852867E+03 energy without entropy= -0.124999760846E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 18) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.3852480E-01 (-0.1264387E-01)
number of electron 97.9999955 magnetization
augmentation part 9.2474059 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3486
2.0246 0.9288 0.9288 0.4112 0.4112 0.2070 0.2070 0.1377 0.1377 0.0850
0.0850 0.0624 0.0624 0.0485 0.0672 0.0672 0.0541
free energy = -0.125702377669E+03 energy without entropy= -0.124984197148E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 19) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1537048E+00 (-0.8963108E-01)
number of electron 97.9999951 magnetization
augmentation part 9.2913642 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3506
2.1251 1.0136 1.0136 0.4113 0.4113 0.2218 0.2218 0.1360 0.1360 0.0989
0.0851 0.0624 0.0624 0.0728 0.0728 0.0486 0.0590 0.0590
free energy = -0.125856082515E+03 energy without entropy= -0.125206234090E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 20) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.2676002E-01 (-0.7644009E-02)
number of electron 97.9999951 magnetization
augmentation part 9.2964948 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3521
2.1646 1.0524 1.0524 0.4401 0.4401 0.2528 0.2528 0.1635 0.1331 0.1331
0.0819 0.0819 0.0807 0.0624 0.0624 0.0486 0.0660 0.0660 0.0548
free energy = -0.125829322494E+03 energy without entropy= -0.125158379130E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 21) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1466820E+00 (-0.2882632E-01)
number of electron 97.9999953 magnetization
augmentation part 9.2330464 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3511
2.2106 1.0615 1.0615 0.4593 0.4593 0.2722 0.2722 0.1730 0.1730 0.1371
0.1371 0.0851 0.0851 0.0624 0.0624 0.0486 0.0718 0.0718 0.0623 0.0556
free energy = -0.125682640479E+03 energy without entropy= -0.124976741282E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 22) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1282790E-01 (-0.1203496E-02)
number of electron 97.9999954 magnetization
augmentation part 9.2236965 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3671
2.3134 1.0944 1.0944 0.5739 0.5739 0.3370 0.3370 0.2123 0.2123 0.1354
0.1354 0.0879 0.0879 0.0486 0.0624 0.0624 0.0762 0.0735 0.0735 0.0628
0.0554
free energy = -0.125695468381E+03 energy without entropy= -0.124986399091E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 23) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.3019764E-02 (-0.1906338E-02)
number of electron 97.9999957 magnetization
augmentation part 9.1738130 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3615
2.3312 1.0981 1.0981 0.6187 0.6187 0.3473 0.3473 0.2164 0.2164 0.1350
0.1350 0.1056 0.0486 0.0624 0.0624 0.0856 0.0856 0.0801 0.0715 0.0715
0.0625 0.0555
free energy = -0.125692448617E+03 energy without entropy= -0.124976825818E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 24) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1816413E-02 (-0.1413753E-02)
number of electron 97.9999959 magnetization
augmentation part 9.1477076 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3711
2.3406 1.1090 1.1090 0.7262 0.7262 0.3916 0.3916 0.2519 0.2272 0.2272
0.1353 0.1353 0.0897 0.0897 0.0624 0.0624 0.0486 0.0802 0.0728 0.0728
0.0554 0.0626 0.0684
free energy = -0.125690632204E+03 energy without entropy= -0.124972067701E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 25) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.4302500E-02 (-0.2184494E-02)
number of electron 97.9999957 magnetization
augmentation part 9.1786107 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3799
2.3186 1.0778 1.0778 0.8129 0.8129 0.4319 0.4319 0.3936 0.2778 0.2244
0.2244 0.1352 0.1352 0.0903 0.0903 0.0486 0.0624 0.0624 0.0554 0.0754
0.0754 0.0626 0.0711 0.0696
free energy = -0.125686329704E+03 energy without entropy= -0.124983376088E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 26) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1744352E-02 (-0.3570354E-03)
number of electron 97.9999956 magnetization
augmentation part 9.1940586 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3984
2.3281 1.1315 1.1315 0.8302 0.8302 0.6459 0.4420 0.4420 0.3909 0.3041
0.2244 0.2244 0.1352 0.1352 0.0902 0.0902 0.0486 0.0624 0.0624 0.0554
0.0753 0.0753 0.0626 0.0719 0.0693
free energy = -0.125688074056E+03 energy without entropy= -0.124984366671E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 27) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2493053E-03 (-0.2121170E-03)
number of electron 97.9999958 magnetization
augmentation part 9.1756476 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4360
2.3789 1.4521 1.4521 0.8489 0.8489 0.7904 0.5613 0.4310 0.4310 0.3613
0.2965 0.2246 0.2246 0.1352 0.1352 0.0902 0.0902 0.0486 0.0624 0.0624
0.0554 0.0626 0.0753 0.0753 0.0719 0.0693
free energy = -0.125688323361E+03 energy without entropy= -0.124979242694E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 28) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.3904258E-03 (-0.2076556E-03)
number of electron 97.9999957 magnetization
augmentation part 9.1808678 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4463
2.4704 1.4348 1.4348 0.8193 0.8193 0.7639 0.7639 0.4500 0.4500 0.4353
0.4353 0.2891 0.2246 0.2246 0.1352 0.1352 0.0902 0.0902 0.0486 0.0624
0.0624 0.0554 0.0626 0.0753 0.0753 0.0719 0.0693
free energy = -0.125687932935E+03 energy without entropy= -0.124977639144E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 29) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2079721E-03 (-0.1403843E-03)
number of electron 97.9999957 magnetization
augmentation part 9.1956685 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4623
2.5390 1.5376 1.2195 1.0124 1.0124 0.6926 0.6926 0.7278 0.4423 0.4423
0.4487 0.4037 0.2906 0.2246 0.2246 0.1352 0.1352 0.0902 0.0902 0.0486
0.0624 0.0624 0.0554 0.0626 0.0753 0.0753 0.0719 0.0693
free energy = -0.125688140908E+03 energy without entropy= -0.124972990937E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 30) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.3935550E-04 (-0.3680542E-04)
number of electron 97.9999957 magnetization
augmentation part 9.1927734 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4988
2.5439 1.7257 1.2957 1.2957 1.0488 0.8393 0.8393 0.8419 0.4891 0.4891
0.4455 0.4455 0.3918 0.2909 0.2246 0.2246 0.1352 0.1352 0.0902 0.0902
0.0486 0.0624 0.0624 0.0554 0.0626 0.0753 0.0753 0.0719 0.0693
free energy = -0.125688180263E+03 energy without entropy= -0.124972907017E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 31) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.5864281E-04 (-0.8172528E-04)
number of electron 97.9999957 magnetization
augmentation part 9.1869165 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5327
3.0906 2.3809 1.2385 1.2385 0.9286 0.9286 0.7644 0.7644 0.6829 0.4451
0.4451 0.4770 0.4497 0.3731 0.2908 0.2246 0.2246 0.1352 0.1352 0.0902
0.0902 0.0486 0.0624 0.0624 0.0554 0.0626 0.0753 0.0753 0.0719 0.0693
free energy = -0.125688238906E+03 energy without entropy= -0.124976459963E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 32) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.3462508E-04 (-0.7219368E-05)
number of electron 97.9999957 magnetization
augmentation part 9.1883391 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5449
3.3028 2.3849 1.4000 1.0788 0.9906 0.9906 0.8070 0.8070 0.6520 0.5502
0.4457 0.4457 0.4510 0.4510 0.3608 0.2910 0.2246 0.2246 0.1352 0.1352
0.0902 0.0902 0.0486 0.0624 0.0624 0.0554 0.0753 0.0753 0.0626 0.0719
0.0693
free energy = -0.125688273531E+03 energy without entropy= -0.124977186111E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 33) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) : 0.1548592E-04 (-0.4375816E-05)
number of electron 97.9999957 magnetization
augmentation part 9.1888576 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5649
3.4918 2.4272 1.4934 1.0968 0.9138 0.9138 0.9093 0.9093 0.7620 0.7620
0.4859 0.4859 0.4461 0.4461 0.3939 0.3650 0.2909 0.2246 0.2246 0.1352
0.1352 0.0902 0.0902 0.0486 0.0624 0.0624 0.0554 0.0753 0.0753 0.0626
0.0719 0.0693
free energy = -0.125688258045E+03 energy without entropy= -0.124976737662E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 34) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) :-0.2474216E-04 (-0.1625909E-05)
number of electron 97.9999957 magnetization
augmentation part 9.1885067 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6012
3.9191 2.4809 1.6412 1.3203 0.9811 0.9811 0.9779 0.8169 0.8169 0.8331
0.6465 0.5012 0.5012 0.4462 0.4462 0.3933 0.3638 0.2909 0.2246 0.2246
0.1352 0.1352 0.0902 0.0902 0.0486 0.0624 0.0624 0.0554 0.0753 0.0753
0.0626 0.0719 0.0693
free energy = -0.125688282787E+03 energy without entropy= -0.124976125078E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 35) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.1952973E-04 (-0.4182977E-05)
number of electron 97.9999957 magnetization
augmentation part 9.1897729 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6427
4.4798 2.5714 2.1212 1.4739 0.9416 0.9416 0.9938 0.9281 0.9281 0.7920
0.7920 0.4461 0.4461 0.5033 0.4834 0.4834 0.3841 0.3683 0.2909 0.2246
0.2246 0.1352 0.1352 0.0902 0.0902 0.0486 0.0624 0.0624 0.0554 0.0753
0.0753 0.0626 0.0719 0.0693
free energy = -0.125688302317E+03 energy without entropy= -0.124975404200E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 36) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.1206103E-04 (-0.1131984E-05)
number of electron 97.9999957 magnetization
augmentation part 9.1899069 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6788
5.0691 2.6951 2.2898 1.6316 0.9594 0.9594 1.0237 1.0237 0.8218 0.8218
0.7710 0.7710 0.4461 0.4461 0.5368 0.4839 0.4839 0.3794 0.3711 0.2909
0.2246 0.2246 0.1352 0.1352 0.0902 0.0902 0.0486 0.0624 0.0624 0.0554
0.0753 0.0753 0.0626 0.0719 0.0693
free energy = -0.125688314378E+03 energy without entropy= -0.124975496151E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 37) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.5812440E-05 (-0.5929591E-06)
number of electron 97.9999957 magnetization
augmentation part 9.1899069 magnetization
free energy = -0.125688320190E+03 energy without entropy= -0.124975566027E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201 0.7089 0.6991
(the norm of the test charge is 1.0000)
1-112.1709 2 -79.8086 3 -40.4394 4 -42.7308 5 -41.9196
6 -43.4009 7 -41.5382 8 -42.7791 9 -42.9002 10 -44.5118
11 -40.8656 12 -41.2391 13 -40.6976 14 -43.0406 15 -40.1688
16 -41.1143 17 -41.1713 18 -41.4085 19 -40.1376 20 -40.6431
21 -42.8067 22 -40.8681 23 -41.1228 24 -44.6095 25 -41.3127
26 -40.4342 27 -41.5990 28 -41.1362 29 -73.9026 30 -74.1211
31 -75.6938 32 -75.8440 33 -61.7259 34 -60.4461 35 -59.3003
36 -59.7420 37 -61.7465 38 -59.3676 39 -60.0732 40 -62.4773
E-fermi : -5.5128 XC(G=0): -2.3315 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -29.1855 2.00000
2 -26.6998 2.00000
3 -26.6390 2.00000
4 -26.6208 2.00000
5 -26.4931 2.00000
6 -26.4006 2.00000
7 -21.8597 2.00000
8 -20.9835 2.00000
9 -20.4403 2.00000
10 -16.8125 2.00000
11 -16.3879 2.00000
12 -16.3226 2.00000
13 -15.9365 2.00000
14 -14.8514 2.00000
15 -14.1577 2.00000
16 -13.9801 2.00000
17 -12.7424 2.00000
18 -12.5038 2.00000
19 -12.0816 2.00000
20 -11.8996 2.00000
21 -10.3590 2.00000
22 -9.9286 2.00000
23 -9.8634 2.00000
24 -9.8502 2.00000
25 -9.3774 2.00000
26 -9.3116 2.00000
27 -9.2388 2.00000
28 -9.1903 2.00000
29 -8.6388 2.00000
30 -8.6213 2.00000
31 -8.0724 2.00000
32 -7.8655 2.00000
33 -7.8541 2.00000
34 -7.7981 2.00000
35 -7.6786 2.00000
36 -7.6557 2.00000
37 -7.4862 2.00000
38 -5.9164 2.01507
39 -5.7085 2.04553
40 -5.6848 2.00785
41 -5.6713 1.97636
42 -5.6067 1.70597
43 -5.5838 1.56138
44 -5.5675 1.44433
45 -5.5567 1.36230
46 -5.5470 1.28481
47 -5.5236 1.09123
48 -5.5195 1.05698
49 -5.5186 1.04924
50 -5.5018 0.90747
51 -5.4951 0.85149
52 -5.4697 0.64477
53 -5.4678 0.63032
54 -5.4594 0.56555
55 -5.4444 0.45699
56 -5.4407 0.43209
57 -5.4213 0.30866
58 -5.4130 0.26100
59 -5.4096 0.24295
60 -5.3940 0.16543
61 -5.2868 -0.06776
62 -3.2870 -0.00000
63 -3.2142 -0.00000
64 -2.5891 -0.00000
65 -1.9261 -0.00000
66 -1.9016 -0.00000
67 -1.4408 -0.00000
68 -0.5372 -0.00000
69 -0.5128 -0.00000
70 -0.4700 -0.00000
71 -0.3895 -0.00000
72 -0.3594 -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
-25.991 -0.039 0.058 -0.059 -0.005 8.087 0.019 -0.028
-0.039 -25.962 -0.039 -0.047 0.058 0.019 8.074 0.018
0.058 -0.039 -26.022 -0.016 0.067 -0.028 0.018 8.102
-0.059 -0.047 -0.016 -26.072 -0.027 0.028 0.023 0.008
-0.005 0.058 0.067 -0.027 -25.986 0.002 -0.028 -0.032
8.087 0.019 -0.028 0.028 0.002 2.183 -0.005 0.011
0.019 8.074 0.018 0.023 -0.028 -0.005 2.189 -0.006
-0.028 0.018 8.102 0.008 -0.032 0.011 -0.006 2.176
0.028 0.023 0.008 8.126 0.013 -0.012 -0.010 -0.003
0.002 -0.028 -0.032 0.013 8.085 0.000 0.011 0.012
-0.003 -0.004 -0.001 0.001 -0.003 0.009 0.011 0.003
0.010 0.012 0.004 0.003 0.012 -0.016 -0.020 -0.005
-0.001 -0.001 -0.002 -0.000 -0.003 0.007 0.008 0.006
-0.000 0.003 -0.002 -0.001 -0.000 -0.002 -0.011 0.006
0.003 -0.000 0.001 -0.001 -0.001 -0.011 -0.002 -0.003
-0.002 -0.002 -0.002 0.000 -0.004 0.012 0.013 0.010
0.000 0.004 -0.002 -0.002 -0.000 -0.003 -0.018 0.010
0.004 0.000 0.001 -0.002 -0.002 -0.018 -0.003 -0.005
total augmentation occupancy for first ion, spin component: 1
2.003 0.002 0.001 -0.001 0.001 0.010 0.008 0.004 -0.004 0.005 -0.009 -0.010 0.057 -0.019 -0.017 -0.026
0.002 2.003 0.001 -0.001 0.002 0.008 0.012 0.002 -0.004 0.008 -0.011 -0.012 0.070 -0.031 -0.019 -0.033
0.001 0.001 2.002 0.000 0.000 0.004 0.002 0.005 0.000 0.003 -0.003 -0.004 0.032 -0.011 -0.015 -0.016
-0.001 -0.001 0.000 2.002 0.000 -0.004 -0.004 0.000 0.005 0.000 0.003 -0.001 -0.020 0.014 0.010 0.009
0.001 0.002 0.000 0.000 2.003 0.005 0.008 0.003 0.000 0.011 -0.008 -0.010 0.069 -0.030 -0.019 -0.034
0.010 0.008 0.004 -0.004 0.005 0.027 0.015 0.012 -0.014 0.008 -0.031 -0.010 0.183 -0.052 -0.167 -0.054
0.008 0.012 0.002 -0.004 0.008 0.015 0.033 0.001 -0.014 0.020 -0.039 -0.012 0.224 -0.197 -0.050 -0.066
0.004 0.002 0.005 0.000 0.003 0.012 0.001 0.017 0.004 0.016 -0.018 -0.004 0.138 0.059 -0.054 -0.032
-0.004 -0.004 0.000 0.005 0.000 -0.014 -0.014 0.004 0.017 0.006 0.027 0.006 -0.049 0.105 0.111 0.023
0.005 0.008 0.003 0.000 0.011 0.008 0.020 0.016 0.006 0.038 -0.034 -0.008 0.269 -0.053 0.027 -0.065
-0.009 -0.011 -0.003 0.003 -0.008 -0.031 -0.039 -0.018 0.027 -0.034 2.004 0.015 -0.209 0.113 0.106 0.154
-0.010 -0.012 -0.004 -0.001 -0.010 -0.010 -0.012 -0.004 0.006 -0.008 0.015 0.006 -0.101 0.057 0.049 0.033
0.057 0.070 0.032 -0.020 0.069 0.183 0.224 0.138 -0.049 0.269 -0.209 -0.101 2.610 -0.836 -0.677 -0.667
-0.019 -0.031 -0.011 0.014 -0.030 -0.052 -0.197 0.059 0.105 -0.053 0.113 0.057 -0.836 1.447 0.186 0.267
-0.017 -0.019 -0.015 0.010 -0.019 -0.167 -0.050 -0.054 0.111 0.027 0.106 0.049 -0.677 0.186 1.237 0.216
-0.026 -0.033 -0.016 0.009 -0.034 -0.054 -0.066 -0.032 0.023 -0.065 0.154 0.033 -0.667 0.267 0.216 0.204
0.009 0.014 0.007 -0.006 0.015 0.030 0.047 -0.003 -0.032 0.014 -0.080 -0.020 0.267 -0.298 -0.159 -0.101
0.007 0.009 0.006 -0.004 0.010 0.040 0.029 0.007 -0.032 0.001 -0.071 -0.018 0.216 -0.159 -0.264 -0.084
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 137.64100 -326.23229 477.03500 130.20701 -79.36917 109.95450
Hartree 1471.54425 979.95264 1926.96614 25.29281 -58.71001 -69.19931
E(xc) -357.93367 -357.50261 -358.73338 0.72119 -0.34701 1.18934
Local -2665.19829 -1724.46295 -3483.54843 -117.67339 131.55605 -13.50498
n-local -44.82720 -26.75106 -30.71290 -6.03089 -8.62432 -7.15357
augment 189.07100 188.12170 189.30493 0.06956 0.61844 -0.21967
Kinetic 1258.69193 1233.25118 1258.13466 -38.11765 14.53451 -20.34484
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.0968960 -21.5155347 -9.4461131 -5.5313677 -0.3415105 0.7214760
in kB 0.5207176 -10.2138376 -4.4842513 -2.6258465 -0.1621216 0.3424985
external PRESSURE = -4.7257904 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.533E+02 -.258E+03 0.964E+02 -.553E+02 0.262E+03 -.988E+02 0.123E+01 -.343E+01 0.168E+01 0.219E-02 0.387E-03 -.636E-02
-.308E+02 0.523E+02 -.263E+02 0.314E+02 -.513E+02 0.266E+02 -.785E+00 -.136E+01 -.645E+00 -.694E-03 0.202E-02 -.954E-03
0.147E+02 0.545E+01 -.443E+01 -.161E+02 -.837E+01 0.597E+01 0.185E+01 0.375E+01 -.195E+01 0.452E-04 -.525E-03 0.914E-04
0.472E+01 0.132E+02 -.159E+02 -.475E+01 -.139E+02 0.181E+02 0.698E-01 0.587E+00 -.229E+01 0.598E-03 0.468E-03 0.752E-03
-.417E+01 -.331E+02 0.514E+01 0.431E+01 0.332E+02 -.509E+01 -.332E-01 -.838E-01 0.152E-01 -.879E-04 -.195E-03 -.940E-04
-.174E+02 0.440E+02 0.142E+02 0.216E+02 -.498E+02 -.172E+02 -.334E+01 0.469E+01 0.228E+01 0.296E-04 0.118E-02 0.519E-03
-.417E+01 -.347E+01 -.346E+01 0.421E+01 0.349E+01 0.332E+01 0.974E-02 0.321E-01 -.244E-01 0.129E-03 -.595E-03 -.337E-04
0.651E+01 -.249E+00 0.166E+02 -.680E+01 0.151E+01 -.187E+02 0.334E+00 -.132E+01 0.203E+01 0.378E-03 0.975E-03 -.509E-03
0.324E+02 -.102E+02 0.846E+01 -.365E+02 0.116E+02 -.953E+01 0.461E+01 -.152E+01 0.123E+01 0.803E-02 -.250E-02 0.225E-02
0.160E+02 0.564E+02 0.186E+01 -.181E+02 -.620E+02 -.163E+01 0.212E+01 0.562E+01 -.161E+00 0.301E-04 0.345E-03 -.118E-03
-.164E+02 0.225E+02 -.974E+01 0.196E+02 -.240E+02 0.125E+02 -.353E+01 0.161E+01 -.300E+01 0.194E-03 0.945E-03 0.864E-03
0.670E+01 0.817E+01 0.287E+01 -.656E+01 -.807E+01 -.269E+01 0.261E-01 -.379E-02 0.254E-01 -.343E-04 0.665E-03 0.204E-04
0.533E+01 0.138E+02 0.113E+02 -.941E+01 -.152E+02 -.124E+02 0.450E+01 0.150E+01 0.113E+01 -.768E-04 0.565E-03 0.989E-03
0.206E+01 0.122E+02 0.285E+01 -.176E+01 -.128E+02 -.291E+01 -.391E+00 0.719E+00 0.212E+00 0.632E-03 0.536E-03 -.265E-05
0.269E+01 0.566E+00 -.503E+01 -.347E+01 -.261E+01 0.557E+01 0.146E+01 0.379E+01 -.106E+01 0.163E-03 -.545E-03 0.586E-03
0.103E+02 0.484E+01 -.668E+01 -.115E+02 -.694E+01 0.770E+01 0.194E+01 0.342E+01 -.166E+01 -.247E-05 -.211E-02 0.167E-02
-.116E+01 -.471E+01 -.560E+00 0.116E+01 0.468E+01 0.553E+00 0.209E-02 0.101E-01 0.484E-02 -.612E-04 0.965E-05 -.895E-04
0.665E+01 -.600E+01 0.386E+01 -.654E+01 0.591E+01 -.387E+01 -.300E-02 0.848E-02 0.543E-02 -.640E-03 -.447E-03 -.710E-03
-.994E+01 -.292E+02 0.628E+01 0.107E+02 0.313E+02 -.688E+01 -.145E+01 -.370E+01 0.113E+01 0.199E-03 -.602E-03 0.587E-03
-.328E+02 0.111E+00 -.168E+00 0.370E+02 0.131E+01 0.121E+01 -.441E+01 -.155E+01 -.124E+01 -.888E-04 0.424E-03 0.716E-03
-.526E+02 -.138E+02 -.446E+02 0.559E+02 0.158E+02 0.473E+02 -.273E+01 -.264E+01 -.212E+01 0.921E-03 0.309E-03 -.482E-04
0.148E+02 0.894E+01 0.137E+02 -.180E+02 -.742E+01 -.163E+02 0.352E+01 -.171E+01 0.285E+01 0.417E-03 0.916E-03 0.837E-03
-.694E+01 -.251E+02 0.716E+01 0.815E+01 0.273E+02 -.821E+01 -.195E+01 -.345E+01 0.170E+01 -.146E-03 -.175E-02 0.104E-02
0.647E+01 0.228E+02 -.575E+02 -.730E+01 -.268E+02 0.668E+02 0.109E+01 0.350E+01 -.575E+01 -.551E-03 0.230E-03 0.906E-03
-.847E+01 -.129E+02 -.847E+01 0.818E+01 0.128E+02 0.849E+01 -.832E-01 -.346E-01 0.103E-01 -.337E-03 -.484E-03 0.514E-03
-.269E+01 -.265E+02 0.105E+02 0.415E+01 0.294E+02 -.120E+02 -.189E+01 -.370E+01 0.192E+01 -.563E-04 -.565E-03 0.150E-03
0.179E+01 0.714E+01 0.119E+01 -.172E+01 -.665E+01 -.973E+00 0.734E-02 -.298E-01 -.297E-02 0.186E-03 0.141E-02 0.565E-03
-.829E+00 -.326E+01 -.808E+00 0.821E+00 0.329E+01 0.748E+00 -.127E-01 0.753E-02 -.147E-01 -.169E-03 -.701E-03 0.395E-03
-.683E+02 -.114E+03 0.336E+02 0.778E+02 0.138E+03 -.365E+02 -.136E+02 -.350E+02 0.427E+01 0.116E-03 -.922E-03 0.174E-02
0.107E+03 0.838E+02 0.101E+03 -.119E+03 -.977E+02 -.121E+03 0.154E+02 0.182E+02 0.260E+02 -.343E-03 -.546E-04 0.200E-02
0.271E+03 0.251E+02 0.116E+03 -.335E+03 -.431E+02 -.141E+03 0.437E+02 0.128E+02 0.168E+02 -.156E-02 -.836E-02 0.261E-03
-.241E+03 -.114E+03 -.902E+02 0.302E+03 0.129E+03 0.114E+03 -.416E+02 -.952E+01 -.165E+02 -.966E-03 -.108E-01 0.139E-02
0.166E+02 0.659E+02 -.492E-01 -.267E+02 -.524E+02 0.821E+01 0.929E+01 -.133E+02 -.773E+01 0.255E-02 -.195E-02 -.430E-03
0.298E+02 0.129E+03 -.274E+00 -.276E+02 -.124E+03 -.199E+00 0.186E+01 0.482E+01 -.912E+00 -.227E-04 0.618E-03 0.328E-03
0.104E+03 0.433E+00 0.570E+02 -.109E+03 -.243E+00 -.604E+02 0.924E+01 -.287E-01 0.648E+01 0.591E-02 -.798E-03 0.452E-02
-.638E+02 0.161E+03 -.722E+02 0.595E+02 -.173E+03 0.693E+02 0.440E+01 0.118E+02 0.314E+01 0.968E-03 -.209E-02 -.243E-02
-.231E+02 0.149E+02 -.137E+02 0.385E+02 -.202E+02 0.176E+02 -.159E+02 0.542E+01 -.405E+01 -.250E-02 0.195E-02 -.540E-03
-.836E+02 0.758E+00 -.588E+02 0.883E+02 -.120E+00 0.625E+02 -.911E+01 -.711E+00 -.638E+01 -.409E-02 -.221E-02 -.171E-02
-.507E+02 -.993E+02 -.107E+03 0.523E+02 0.103E+03 0.104E+03 -.492E+01 -.717E+01 -.629E+01 -.113E-02 -.615E-03 0.244E-02
0.436E+01 0.727E+01 0.409E+01 -.441E+01 -.718E+01 -.423E+01 0.716E-01 -.133E+00 0.218E+00 0.848E-05 -.143E-04 0.146E-02
-----------------------------------------------------------------------------------------------
-.111E+01 0.818E+01 -.113E+02 -.320E-13 0.906E-13 0.302E-13 0.112E+01 -.816E+01 0.113E+02 0.101E-01 -.249E-01 0.135E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.73600 7.41664 7.85737 -0.759280 0.450014 -0.669393
-9.00695 -0.05852 24.10529 -0.147233 -0.396554 -0.295881
3.37239 4.89282 3.56767 0.433356 0.829127 -0.403253
2.42719 13.32727 3.60953 0.039952 -0.067932 -0.055478
2.21339 6.18375 10.26836 0.109856 -0.043199 0.065573
2.48972 0.74129 9.96688 0.887538 -1.093496 -0.717780
7.19135 4.79994 12.43560 0.046689 0.059779 -0.166131
2.33910 14.05687 1.94014 0.047609 -0.049233 -0.078585
11.21206 3.71435 3.65678 0.437811 -0.135664 0.163449
5.43680 15.37353 0.67249 0.020581 0.037514 0.069158
5.61821 14.40300 4.79135 -0.323880 0.091711 -0.249447
-0.34870 15.43034 7.31593 0.165452 0.096514 0.205255
6.44816 1.62248 4.06189 0.418318 0.126929 0.050922
2.45098 13.57554 2.71287 -0.090418 0.124380 0.154275
6.42471 5.04550 1.50795 0.688693 1.741649 -0.526976
12.38023 5.82358 1.78995 0.735790 1.308549 -0.642956
7.08696 9.24891 14.65447 0.000144 -0.010467 -0.001302
1.11545 4.66276 6.20042 0.110484 -0.086512 -0.008676
6.71324 5.78446 1.29068 -0.680628 -1.679087 0.536506
7.14906 1.86194 4.24783 -0.210861 -0.131635 -0.195589
9.08503 6.55135 9.18373 0.535709 -0.660830 0.572670
5.06619 14.66326 4.33301 0.267528 -0.187467 0.248571
12.74609 6.47185 1.47189 -0.735465 -1.323520 0.649464
14.46407 3.13549 0.26780 0.257949 -0.492129 3.537725
1.97689 4.75822 14.24874 -0.375485 -0.159446 0.027292
3.69275 5.52947 3.23853 -0.427089 -0.821609 0.395664
5.62148 12.04069 7.84865 0.075862 0.468146 0.211652
13.96343 9.34383 6.37701 -0.021166 0.041397 -0.074507
6.29811 2.62027 0.49476 -4.141575 -10.713837 1.292015
14.06566 -11.98457 -16.62538 3.444143 4.330937 5.197836
0.96001 19.00504 40.48527 -19.628458 -5.238276 -7.416304
46.88077 -40.73215 25.83889 19.334647 6.156152 7.340950
1.90473 1.56624 10.36902 -0.782764 0.120403 0.428980
5.82050 1.38674 0.63889 4.127377 10.634674 -1.384732
4.50011 2.64011 5.48036 4.109566 0.160776 3.044711
8.41394 5.73900 8.68636 0.150058 0.171318 0.277963
12.27845 3.35935 3.94107 -0.430478 0.140117 -0.163807
35.67102 2.65137 -8.72006 -4.402704 -0.074383 -2.752417
14.59949 3.61696 14.37859 -3.313652 -3.678607 -8.743388
-47.04206 56.81075 -12.32009 0.026024 -0.046203 0.075973
-----------------------------------------------------------------------------------
total drift: 0.015550 -0.004100 -0.005027
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -125.6883201904 eV
energy without entropy= -124.9755660272 energy(sigma->0) = -125.45073547
d Force = 0.6693203E+00[-0.485E+01, 0.618E+01] d Energy = 0.2739481E+01-0.207E+01
d Force =-0.1108625E+03[-0.132E+03,-0.892E+02] d Ewald =-0.1083188E+03-0.254E+01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.697E+02 g(Stress)= 0.000E+00
retain information from N= 8 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 18.9019
eigenvalue spectrum of G is119.6757 28.8879 0.9150 0.9150 0.0001 0.3877 0.3877 0.0461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.2551051E+01 (-0.4195390E+01)
number of electron 97.9999958 magnetization
augmentation part 9.1795771 magnetization
free energy = -0.128239364996E+03 energy without entropy= -0.127634685059E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 2) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1842943E+02 (-0.7562243E+01)
number of electron 97.9999944 magnetization
augmentation part 9.6384401 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1697
0.1697
free energy = -0.146668794477E+03 energy without entropy= -0.146485116658E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 3) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.9189837E+01 (-0.1848483E+01)
number of electron 97.9999990 magnetization
augmentation part 8.1975814 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1286
0.1780 0.0791
free energy = -0.137478957099E+03 energy without entropy= -0.137518367751E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 4) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.4640182E+01 (-0.7468045E+01)
number of electron 97.9999945 magnetization
augmentation part 9.2414218 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1184
0.1337 0.1337 0.0878
free energy = -0.132838775138E+03 energy without entropy= -0.132728202720E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 5) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.4158217E+01 (-0.1132294E+01)
number of electron 97.9999943 magnetization
augmentation part 9.2898196 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1163
0.1315 0.1315 0.1010 0.1010
free energy = -0.128680557731E+03 energy without entropy= -0.128571709195E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 6) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.3173952E+00 (-0.3591132E+00)
number of electron 97.9999968 magnetization
augmentation part 9.0220886 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1145
0.1723 0.1723 0.0878 0.0878 0.0524
free energy = -0.128363162542E+03 energy without entropy= -0.127944601436E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 7) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.2781418E+00 (-0.3981770E+00)
number of electron 97.9999946 magnetization
augmentation part 9.2692902 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1172
0.1984 0.1984 0.0944 0.0944 0.0822 0.0355
free energy = -0.128085020704E+03 energy without entropy= -0.127590990567E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 8) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1796317E+00 (-0.1403427E+00)
number of electron 97.9999947 magnetization
augmentation part 9.1971451 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1384
0.2842 0.2842 0.1136 0.1136 0.0688 0.0688 0.0357
free energy = -0.127905388990E+03 energy without entropy= -0.127424157209E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 9) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1462532E+00 (-0.7154432E-01)
number of electron 97.9999960 magnetization
augmentation part 9.1050382 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1380
0.3126 0.3126 0.1150 0.1150 0.0937 0.0601 0.0601 0.0352
free energy = -0.127759135806E+03 energy without entropy= -0.127191625246E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 10) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.1016645E+00 (-0.5320696E-01)
number of electron 97.9999960 magnetization
augmentation part 9.1147690 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1596
0.3857 0.3857 0.2098 0.1150 0.1150 0.0666 0.0666 0.0571 0.0349
free energy = -0.127657471317E+03 energy without entropy= -0.127058794133E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 11) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.6828051E-01 (-0.7749246E-01)
number of electron 97.9999952 magnetization
augmentation part 9.1923093 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1855
0.5171 0.5171 0.2880 0.1131 0.1131 0.0952 0.0347 0.0600 0.0600 0.0571
free energy = -0.127725751823E+03 energy without entropy= -0.127209750637E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 12) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.6238813E-01 (-0.4290688E-01)
number of electron 97.9999947 magnetization
augmentation part 9.2642908 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2319
0.7032 0.7032 0.3147 0.3147 0.1155 0.1155 0.0668 0.0668 0.0578 0.0578
0.0347
free energy = -0.127663363690E+03 energy without entropy= -0.127104685801E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 13) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.9123999E-01 (-0.7659578E-01)
number of electron 97.9999942 magnetization
augmentation part 9.3218286 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2459
1.1054 0.4225 0.4225 0.4075 0.1156 0.1156 0.0741 0.0741 0.0347 0.0637
0.0574 0.0574
free energy = -0.127754603678E+03 energy without entropy= -0.127230389819E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 14) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.9786498E-01 (-0.5384786E-01)
number of electron 97.9999951 magnetization
augmentation part 9.2037574 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2408
1.2015 0.4577 0.4577 0.3160 0.1141 0.1141 0.1168 0.0347 0.0735 0.0735
0.0579 0.0579 0.0543
free energy = -0.127656738696E+03 energy without entropy= -0.127065562468E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 15) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.2719688E-01 (-0.2229037E-01)
number of electron 97.9999953 magnetization
augmentation part 9.1754949 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2683
1.3289 0.5802 0.5802 0.3011 0.3011 0.1157 0.1157 0.0907 0.0347 0.0695
0.0695 0.0574 0.0574 0.0545
free energy = -0.127629541816E+03 energy without entropy= -0.126967589790E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 16) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.3304559E-02 (-0.2445273E-01)
number of electron 97.9999959 magnetization
augmentation part 9.1209133 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2649
1.3936 0.5920 0.5920 0.3124 0.3124 0.1153 0.1153 0.1143 0.0834 0.0347
0.0695 0.0695 0.0573 0.0573 0.0541
free energy = -0.127626237257E+03 energy without entropy= -0.126904329102E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 17) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.7205163E-02 (-0.1361892E-01)
number of electron 97.9999958 magnetization
augmentation part 9.1397888 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3139
1.6335 0.8297 0.6082 0.6082 0.3038 0.3038 0.1155 0.1155 0.0909 0.0347
0.0758 0.0676 0.0676 0.0569 0.0569 0.0538
free energy = -0.127619032094E+03 energy without entropy= -0.126877640868E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 18) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.7074896E-01 (-0.4989476E-01)
number of electron 97.9999955 magnetization
augmentation part 9.2189014 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3229
1.7217 0.9589 0.6659 0.6659 0.3174 0.3174 0.1153 0.1153 0.1137 0.0879
0.0347 0.0688 0.0688 0.0700 0.0571 0.0571 0.0537
free energy = -0.127689781050E+03 energy without entropy= -0.127045960035E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 19) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.3383872E-01 (-0.8445191E-02)
number of electron 97.9999953 magnetization
augmentation part 9.2297773 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3145
1.7165 0.9264 0.6739 0.6739 0.3459 0.3459 0.1854 0.1151 0.1151 0.0883
0.0347 0.0743 0.0675 0.0675 0.0570 0.0570 0.0538 0.0624
free energy = -0.127723619767E+03 energy without entropy= -0.127128661607E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 20) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.4967276E-01 (-0.6350433E-02)
number of electron 97.9999953 magnetization
augmentation part 9.2204530 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3081
1.7224 0.9498 0.9498 0.4251 0.4251 0.2630 0.2630 0.1151 0.1151 0.0347
0.0850 0.0769 0.0647 0.0647 0.0572 0.0572 0.0536 0.0659 0.0659
free energy = -0.127673947002E+03 energy without entropy= -0.127069333258E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 21) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2047874E-01 (-0.1287691E-02)
number of electron 97.9999953 magnetization
augmentation part 9.2121368 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3438
2.2427 0.9991 0.7161 0.7161 0.3897 0.3897 0.2670 0.2670 0.1153 0.1153
0.1001 0.0347 0.0882 0.0715 0.0684 0.0684 0.0571 0.0571 0.0537 0.0580
free energy = -0.127653468258E+03 energy without entropy= -0.127047568716E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 22) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.4714143E-01 (-0.2650210E-01)
number of electron 97.9999956 magnetization
augmentation part 9.1580187 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3351
2.2963 1.0269 0.7117 0.7117 0.3914 0.3914 0.2654 0.2654 0.1153 0.1153
0.1086 0.0347 0.0884 0.0819 0.0687 0.0687 0.0694 0.0571 0.0571 0.0537
0.0577
free energy = -0.127606326830E+03 energy without entropy= -0.126930796704E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 23) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.4988329E-02 (-0.1203002E-02)
number of electron 97.9999957 magnetization
augmentation part 9.1563917 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3467
2.3077 1.1342 0.6951 0.6951 0.5242 0.3891 0.3891 0.2689 0.2689 0.1153
0.1153 0.0967 0.0347 0.0886 0.0685 0.0685 0.0708 0.0708 0.0571 0.0571
0.0537 0.0577
free energy = -0.127611315159E+03 energy without entropy= -0.126922305568E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 24) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1435913E-02 (-0.1148608E-02)
number of electron 97.9999955 magnetization
augmentation part 9.1739683 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3608
2.3015 1.2339 0.7541 0.7541 0.5879 0.4062 0.4062 0.3458 0.2769 0.2769
0.1153 0.1153 0.0982 0.0884 0.0347 0.0685 0.0685 0.0571 0.0571 0.0713
0.0694 0.0537 0.0577
free energy = -0.127612751073E+03 energy without entropy= -0.126948142790E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 25) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.4032783E-02 (-0.1636992E-02)
number of electron 97.9999956 magnetization
augmentation part 9.1645238 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3763
2.3379 1.3245 0.7875 0.7875 0.7122 0.4102 0.4102 0.4251 0.3347 0.2731
0.2731 0.1153 0.1153 0.0983 0.0884 0.0347 0.0685 0.0685 0.0571 0.0571
0.0713 0.0695 0.0537 0.0577
free energy = -0.127608718290E+03 energy without entropy= -0.126914463702E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 26) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.6311521E-03 (-0.6415329E-03)
number of electron 97.9999956 magnetization
augmentation part 9.1643584 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3885
2.3887 1.3567 0.8062 0.8062 0.7203 0.6514 0.4092 0.4092 0.3747 0.2733
0.2733 0.2870 0.1153 0.1153 0.0983 0.0884 0.0347 0.0685 0.0685 0.0571
0.0571 0.0713 0.0695 0.0537 0.0577
free energy = -0.127609349442E+03 energy without entropy= -0.126920593266E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 27) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.3786953E-03 (-0.1046312E-03)
number of electron 97.9999956 magnetization
augmentation part 9.1652035 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4134
2.4337 1.4592 0.8027 0.8027 0.8392 0.8392 0.6083 0.4093 0.4093 0.3218
0.3218 0.2732 0.2732 0.1153 0.1153 0.0983 0.0884 0.0347 0.0685 0.0685
0.0571 0.0571 0.0713 0.0695 0.0537 0.0577
free energy = -0.127609728137E+03 energy without entropy= -0.126918778609E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 28) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) : 0.1995469E-05 (-0.2354729E-04)
number of electron 97.9999956 magnetization
augmentation part 9.1671405 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4339
2.4886 1.6497 1.1448 0.7998 0.7998 0.8051 0.6710 0.4089 0.4089 0.4053
0.3154 0.3154 0.2735 0.2735 0.1153 0.1153 0.0983 0.0884 0.0347 0.0685
0.0685 0.0571 0.0571 0.0713 0.0695 0.0537 0.0577
free energy = -0.127609726142E+03 energy without entropy= -0.126918837632E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 29) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.5752359E-05 (-0.2986063E-04)
number of electron 97.9999956 magnetization
augmentation part 9.1657257 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4534
2.4987 1.7723 1.2323 0.8011 0.8011 0.7936 0.7936 0.6820 0.4089 0.4089
0.3704 0.3146 0.3146 0.2736 0.2736 0.1153 0.1153 0.0983 0.0884 0.0347
0.0685 0.0685 0.0571 0.0571 0.0713 0.0695 0.0537 0.0577
free energy = -0.127609731894E+03 energy without entropy= -0.126915780568E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 30) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.1885617E-04 (-0.1612502E-04)
number of electron 97.9999956 magnetization
augmentation part 9.1652165 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4877
2.5877 2.2262 1.4059 0.8001 0.8001 0.8852 0.8852 0.7246 0.5165 0.4092
0.4092 0.3648 0.3132 0.3132 0.2736 0.2736 0.1153 0.1153 0.0983 0.0884
0.0347 0.0685 0.0685 0.0571 0.0571 0.0713 0.0695 0.0537 0.0577
free energy = -0.127609750750E+03 energy without entropy= -0.126915869479E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 31) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.6683741E-05 (-0.7663200E-05)
number of electron 97.9999956 magnetization
augmentation part 9.1652165 magnetization
free energy = -0.127609757434E+03 energy without entropy= -0.126916950858E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201 0.7089 0.6991
(the norm of the test charge is 1.0000)
1-112.1799 2 -79.8190 3 -40.4256 4 -42.7393 5 -41.9596
6 -43.0733 7 -41.5467 8 -42.7838 9 -43.0546 10 -44.5317
11 -40.6254 12 -41.2509 13 -40.6164 14 -43.0444 15 -40.1461
16 -41.1224 17 -41.1794 18 -41.4166 19 -40.1141 20 -40.5595
21 -42.8146 22 -40.6216 23 -41.1315 24 -44.2632 25 -41.2857
26 -40.4211 27 -41.6196 28 -41.1411 29 -73.8897 30 -73.8690
31 -75.6297 32 -75.7526 33 -61.8027 34 -60.4306 35 -58.9708
36 -59.7353 37 -61.7193 38 -59.0436 39 -59.8917 40 -62.4827
E-fermi : -5.5186 XC(G=0): -2.3285 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.0125 2.00000
2 -26.7082 2.00000
3 -26.6491 2.00000
4 -26.6275 2.00000
5 -26.5012 2.00000
6 -26.4084 2.00000
7 -22.5591 2.00000
8 -20.9703 2.00000
9 -20.4482 2.00000
10 -17.0437 2.00000
11 -16.3890 2.00000
12 -16.1302 2.00000
13 -16.0404 2.00000
14 -14.8656 2.00000
15 -13.9856 2.00000
16 -13.8901 2.00000
17 -13.0039 2.00000
18 -12.7465 2.00000
19 -11.5032 2.00000
20 -11.2195 2.00000
21 -10.3903 2.00000
22 -9.8698 2.00000
23 -9.8220 2.00000
24 -9.7755 2.00000
25 -9.3402 2.00000
26 -9.2920 2.00000
27 -9.1786 2.00000
28 -9.0681 2.00000
29 -8.6171 2.00000
30 -8.4630 2.00000
31 -8.2978 2.00000
32 -8.0513 2.00000
33 -7.8443 2.00000
34 -7.8030 2.00000
35 -7.6663 2.00000
36 -7.6415 2.00000
37 -7.4813 2.00000
38 -5.9310 2.01303
39 -5.7190 2.05070
40 -5.6932 2.01286
41 -5.6815 1.98736
42 -5.6166 1.72920
43 -5.5892 1.55790
44 -5.5744 1.45258
45 -5.5660 1.38856
46 -5.5583 1.32888
47 -5.5295 1.09202
48 -5.5275 1.07560
49 -5.5243 1.04810
50 -5.5075 0.90661
51 -5.5019 0.85888
52 -5.4750 0.64080
53 -5.4733 0.62718
54 -5.4606 0.53132
55 -5.4479 0.44089
56 -5.4450 0.42143
57 -5.4260 0.30185
58 -5.4134 0.23199
59 -5.4098 0.21325
60 -5.3977 0.15600
61 -5.2947 -0.06701
62 -3.3018 -0.00000
63 -2.6721 -0.00000
64 -2.5973 -0.00000
65 -1.9121 -0.00000
66 -1.8904 -0.00000
67 -1.3944 -0.00000
68 -1.2210 -0.00000
69 -0.7990 -0.00000
70 -0.4900 -0.00000
71 -0.3808 -0.00000
72 -0.2682 -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
-25.998 -0.038 0.059 -0.060 -0.005 8.091 0.019 -0.028
-0.038 -25.969 -0.039 -0.048 0.059 0.019 8.077 0.019
0.059 -0.039 -26.029 -0.016 0.067 -0.028 0.019 8.106
-0.060 -0.048 -0.016 -26.080 -0.026 0.029 0.023 0.008
-0.005 0.059 0.067 -0.026 -25.993 0.002 -0.028 -0.032
8.091 0.019 -0.028 0.029 0.002 2.181 -0.005 0.011
0.019 8.077 0.019 0.023 -0.028 -0.005 2.187 -0.006
-0.028 0.019 8.106 0.008 -0.032 0.011 -0.006 2.174
0.029 0.023 0.008 8.130 0.013 -0.012 -0.010 -0.003
0.002 -0.028 -0.032 0.013 8.089 0.000 0.012 0.012
-0.003 -0.004 -0.001 0.001 -0.003 0.009 0.011 0.003
0.010 0.013 0.004 0.003 0.012 -0.017 -0.020 -0.005
-0.001 -0.001 -0.002 -0.000 -0.003 0.007 0.008 0.006
-0.000 0.003 -0.002 -0.001 -0.000 -0.002 -0.011 0.006
0.003 -0.000 0.001 -0.001 -0.001 -0.011 -0.002 -0.003
-0.002 -0.002 -0.002 0.000 -0.004 0.012 0.013 0.009
0.000 0.004 -0.003 -0.002 -0.000 -0.003 -0.018 0.010
0.004 0.000 0.001 -0.002 -0.002 -0.017 -0.003 -0.005
total augmentation occupancy for first ion, spin component: 1
2.003 0.002 0.001 -0.001 0.001 0.010 0.008 0.004 -0.004 0.005 -0.009 -0.010 0.058 -0.019 -0.016 -0.027
0.002 2.003 0.001 -0.001 0.002 0.008 0.012 0.002 -0.004 0.008 -0.011 -0.012 0.071 -0.031 -0.019 -0.034
0.001 0.001 2.002 0.000 0.000 0.004 0.002 0.005 0.000 0.003 -0.003 -0.004 0.031 -0.010 -0.015 -0.015
-0.001 -0.001 0.000 2.002 0.000 -0.004 -0.004 0.000 0.005 0.000 0.003 -0.001 -0.020 0.015 0.011 0.009
0.001 0.002 0.000 0.000 2.003 0.005 0.008 0.003 -0.000 0.011 -0.008 -0.010 0.068 -0.031 -0.019 -0.034
0.010 0.008 0.004 -0.004 0.005 0.026 0.015 0.012 -0.014 0.008 -0.031 -0.010 0.182 -0.052 -0.165 -0.054
0.008 0.012 0.002 -0.004 0.008 0.015 0.033 0.001 -0.013 0.021 -0.039 -0.012 0.225 -0.196 -0.049 -0.066
0.004 0.002 0.005 0.000 0.003 0.012 0.001 0.017 0.004 0.016 -0.018 -0.004 0.137 0.058 -0.054 -0.032
-0.004 -0.004 0.000 0.005 -0.000 -0.014 -0.013 0.004 0.017 0.006 0.027 0.006 -0.049 0.103 0.108 0.023
0.005 0.008 0.003 0.000 0.011 0.008 0.021 0.016 0.006 0.038 -0.033 -0.008 0.268 -0.055 0.025 -0.065
-0.009 -0.011 -0.003 0.003 -0.008 -0.031 -0.039 -0.018 0.027 -0.033 2.004 0.014 -0.206 0.115 0.108 0.153
-0.010 -0.012 -0.004 -0.001 -0.010 -0.010 -0.012 -0.004 0.006 -0.008 0.014 0.006 -0.100 0.056 0.048 0.033
0.058 0.071 0.031 -0.020 0.068 0.182 0.225 0.137 -0.049 0.268 -0.206 -0.100 2.603 -0.838 -0.679 -0.664
-0.019 -0.031 -0.010 0.015 -0.031 -0.052 -0.196 0.058 0.103 -0.055 0.115 0.056 -0.838 1.436 0.180 0.266
-0.016 -0.019 -0.015 0.011 -0.019 -0.165 -0.049 -0.054 0.108 0.025 0.108 0.048 -0.679 0.180 1.221 0.214
-0.027 -0.034 -0.015 0.009 -0.034 -0.054 -0.066 -0.032 0.023 -0.065 0.153 0.033 -0.664 0.266 0.214 0.203
0.009 0.013 0.006 -0.006 0.015 0.030 0.047 -0.003 -0.031 0.014 -0.081 -0.020 0.266 -0.294 -0.155 -0.100
0.006 0.009 0.006 -0.004 0.010 0.039 0.028 0.007 -0.031 0.001 -0.071 -0.017 0.214 -0.155 -0.259 -0.083
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 125.62886 -335.58374 493.74986 124.12393 -75.77261 112.77037
Hartree 1472.36491 975.88354 1930.54500 24.17105 -60.97957 -70.55356
E(xc) -357.84858 -357.39652 -358.54744 0.68863 -0.35176 1.18858
Local -2662.57682 -1713.28480 -3500.74592 -112.80365 132.94573 -13.24442
n-local -45.10381 -27.56829 -31.43724 -6.29778 -8.85684 -6.53139
augment 189.44908 187.89533 189.08744 0.27356 0.62855 -0.00376
Kinetic 1256.70877 1235.41142 1257.22384 -37.56569 14.23538 -24.14627
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.2697179 -22.5352116 -8.0165822 -7.4099549 1.8488652 -0.5204532
in kB -4.4005131 -10.6978978 -3.8056256 -3.5176479 0.8776918 -0.2470691
external PRESSURE = -6.3013455 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.532E+02 -.257E+03 0.966E+02 -.551E+02 0.261E+03 -.988E+02 0.114E+01 -.349E+01 0.161E+01 -.276E-02 0.193E-01 -.394E-01
-.308E+02 0.521E+02 -.263E+02 0.314E+02 -.511E+02 0.267E+02 -.755E+00 -.143E+01 -.611E+00 0.649E-02 0.858E-02 -.199E-01
0.147E+02 0.548E+01 -.442E+01 -.161E+02 -.834E+01 0.593E+01 0.184E+01 0.373E+01 -.194E+01 0.170E-02 -.422E-02 0.167E-02
0.470E+01 0.133E+02 -.159E+02 -.472E+01 -.139E+02 0.182E+02 0.642E-01 0.600E+00 -.230E+01 -.266E-02 0.875E-04 0.728E-03
-.407E+01 -.334E+02 0.534E+01 0.418E+01 0.334E+02 -.524E+01 -.356E-01 -.116E+00 0.307E-01 -.620E-04 0.161E-02 -.204E-03
-.168E+02 0.426E+02 0.139E+02 0.202E+02 -.471E+02 -.163E+02 -.308E+01 0.424E+01 0.210E+01 0.690E-03 -.303E-02 -.182E-02
-.417E+01 -.344E+01 -.349E+01 0.420E+01 0.347E+01 0.335E+01 0.100E-01 0.325E-01 -.250E-01 0.119E-02 -.424E-03 0.179E-02
0.648E+01 -.201E+00 0.166E+02 -.676E+01 0.145E+01 -.187E+02 0.326E+00 -.130E+01 0.203E+01 -.287E-02 0.100E-02 -.596E-04
0.330E+02 -.104E+02 0.856E+01 -.378E+02 0.120E+02 -.978E+01 0.484E+01 -.160E+01 0.128E+01 0.535E-02 -.259E-02 0.595E-03
0.161E+02 0.566E+02 0.178E+01 -.182E+02 -.624E+02 -.153E+01 0.214E+01 0.568E+01 -.174E+00 0.392E-03 0.493E-03 0.271E-02
-.158E+02 0.222E+02 -.920E+01 0.179E+02 -.232E+02 0.110E+02 -.317E+01 0.144E+01 -.269E+01 0.315E-03 0.515E-02 -.821E-03
0.670E+01 0.818E+01 0.291E+01 -.656E+01 -.808E+01 -.272E+01 0.254E-01 -.356E-02 0.257E-01 -.148E-02 -.802E-03 -.385E-02
0.540E+01 0.139E+02 0.114E+02 -.978E+01 -.154E+02 -.125E+02 0.460E+01 0.151E+01 0.114E+01 -.394E-02 0.438E-02 0.642E-02
0.214E+01 0.121E+02 0.286E+01 -.184E+01 -.126E+02 -.294E+01 -.381E+00 0.693E+00 0.223E+00 -.255E-02 -.118E-03 0.721E-04
0.267E+01 0.510E+00 -.500E+01 -.341E+01 -.245E+01 0.550E+01 0.145E+01 0.375E+01 -.105E+01 0.829E-04 -.144E-02 0.295E-02
0.102E+02 0.476E+01 -.663E+01 -.114E+02 -.674E+01 0.759E+01 0.192E+01 0.337E+01 -.164E+01 0.340E-03 -.235E-03 0.151E-02
-.116E+01 -.471E+01 -.567E+00 0.116E+01 0.469E+01 0.559E+00 0.224E-02 0.100E-01 0.455E-02 0.125E-02 0.712E-03 0.158E-02
0.664E+01 -.598E+01 0.390E+01 -.653E+01 0.589E+01 -.391E+01 -.578E-02 0.920E-02 0.452E-02 0.936E-03 -.181E-02 -.456E-02
-.990E+01 -.292E+02 0.626E+01 0.106E+02 0.311E+02 -.681E+01 -.143E+01 -.366E+01 0.111E+01 0.498E-03 -.996E-03 0.246E-02
-.331E+02 0.967E-01 -.195E+00 0.376E+02 0.141E+01 0.129E+01 -.450E+01 -.158E+01 -.126E+01 -.513E-02 0.228E-02 0.440E-02
-.526E+02 -.138E+02 -.445E+02 0.559E+02 0.158E+02 0.472E+02 -.278E+01 -.267E+01 -.216E+01 0.424E-02 0.313E-02 0.147E-02
0.143E+02 0.919E+01 0.133E+02 -.164E+02 -.822E+01 -.149E+02 0.315E+01 -.154E+01 0.255E+01 0.774E-03 0.574E-02 0.891E-03
-.695E+01 -.250E+02 0.712E+01 0.809E+01 0.270E+02 -.811E+01 -.192E+01 -.341E+01 0.168E+01 -.818E-04 0.612E-03 0.164E-02
0.434E+01 0.197E+02 -.572E+02 -.443E+01 -.218E+02 0.641E+02 0.694E+00 0.277E+01 -.532E+01 -.121E-02 -.573E-03 0.327E-02
-.812E+01 -.128E+02 -.864E+01 0.795E+01 0.127E+02 0.863E+01 -.689E-01 -.277E-01 0.917E-02 -.131E-02 -.514E-03 0.434E-02
-.263E+01 -.265E+02 0.105E+02 0.406E+01 0.293E+02 -.120E+02 -.188E+01 -.368E+01 0.191E+01 0.390E-03 -.312E-02 0.135E-02
0.178E+01 0.727E+01 0.122E+01 -.171E+01 -.676E+01 -.994E+00 0.761E-02 -.287E-01 -.178E-02 0.345E-03 -.196E-02 -.278E-02
-.831E+00 -.326E+01 -.798E+00 0.824E+00 0.329E+01 0.742E+00 -.127E-01 0.736E-02 -.147E-01 -.156E-02 0.213E-02 -.442E-02
-.682E+02 -.114E+03 0.336E+02 0.777E+02 0.138E+03 -.365E+02 -.136E+02 -.350E+02 0.425E+01 0.127E-02 -.310E-02 0.176E-01
0.113E+03 0.898E+02 0.117E+03 -.128E+03 -.107E+03 -.144E+03 0.159E+02 0.189E+02 0.280E+02 -.830E-02 -.383E-02 0.168E-01
0.248E+03 0.184E+02 0.107E+03 -.294E+03 -.312E+02 -.125E+03 0.420E+02 0.120E+02 0.160E+02 -.198E-01 -.149E-01 0.371E-02
-.218E+03 -.106E+03 -.806E+02 0.261E+03 0.117E+03 0.977E+02 -.401E+02 -.845E+01 -.159E+02 -.471E-02 -.263E-01 0.146E-01
0.158E+02 0.669E+02 0.630E+00 -.255E+02 -.545E+02 0.759E+01 0.947E+01 -.130E+02 -.809E+01 -.310E-02 -.536E-02 0.567E-03
0.298E+02 0.129E+03 -.193E+00 -.275E+02 -.123E+03 -.298E+00 0.188E+01 0.487E+01 -.909E+00 0.106E-02 0.583E-03 0.132E-01
0.114E+03 0.345E+00 0.641E+02 -.119E+03 -.966E-01 -.675E+02 0.764E+01 -.880E-01 0.528E+01 0.349E-01 -.102E-02 0.540E-02
-.635E+02 0.161E+03 -.722E+02 0.592E+02 -.172E+03 0.693E+02 0.443E+01 0.117E+02 0.317E+01 0.143E-03 -.631E-02 -.931E-02
-.240E+02 0.152E+02 -.139E+02 0.399E+02 -.206E+02 0.179E+02 -.159E+02 0.542E+01 -.402E+01 -.197E-02 -.363E-02 -.620E-02
-.940E+02 0.577E+00 -.660E+02 0.985E+02 0.340E-02 0.696E+02 -.733E+01 -.636E+00 -.520E+01 -.233E-01 0.112E-02 -.382E-01
-.552E+02 -.103E+03 -.128E+03 0.580E+02 0.107E+03 0.130E+03 -.431E+01 -.664E+01 -.420E+01 -.563E-02 -.184E-02 0.161E-01
0.435E+01 0.725E+01 0.409E+01 -.439E+01 -.717E+01 -.423E+01 0.708E-01 -.134E+00 0.220E+00 -.216E-02 0.194E-02 -.122E-02
-----------------------------------------------------------------------------------------------
-.238E+01 0.775E+01 -.150E+02 0.293E-13 0.782E-13 -.462E-13 0.241E+01 -.773E+01 0.150E+02 -.322E-01 -.293E-01 -.498E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.73600 7.41664 7.85737 -0.747305 0.431636 -0.657074
-9.01029 -0.06461 24.10233 -0.144383 -0.420049 -0.291240
3.37230 4.89222 3.56832 0.453781 0.868987 -0.423164
2.42774 13.32628 3.60914 0.040472 -0.066783 -0.048461
2.21404 6.18046 10.27048 0.072186 -0.187051 0.125533
2.50260 0.72697 9.95549 0.344398 -0.248827 -0.381085
7.19203 4.80080 12.43321 0.047630 0.060376 -0.167822
2.33977 14.05622 1.93907 0.047192 -0.049307 -0.073943
11.22013 3.71180 3.65977 0.043851 -0.005740 0.062868
5.43782 15.37595 0.67349 -0.029530 -0.098743 0.075125
5.63249 14.39543 4.80346 -1.133181 0.471985 -0.920060
-0.34635 15.43172 7.31890 0.165945 0.097290 0.208838
6.45298 1.62372 4.06199 0.229854 0.057635 -0.004611
2.44978 13.57728 2.71468 -0.087854 0.123444 0.143772
6.42420 5.04413 1.50836 0.717247 1.814306 -0.546731
12.37916 5.82174 1.79086 0.782556 1.389622 -0.682420
7.08697 9.24878 14.65445 0.000624 -0.010475 -0.001121
1.11681 4.66160 6.20025 0.103251 -0.083470 -0.009310
6.71387 5.78671 1.29045 -0.708237 -1.752249 0.556739
7.14784 1.86023 4.24496 0.000769 -0.070354 -0.156226
9.09167 6.54184 9.19101 0.559798 -0.615064 0.588404
5.05120 14.66949 4.32089 1.075557 -0.569310 0.919930
12.74717 6.47352 1.47108 -0.781350 -1.404828 0.689704
14.47500 3.14415 0.30204 0.607292 0.662254 1.535019
1.98153 4.75980 14.24775 -0.242088 -0.103773 0.009117
3.69294 5.53021 3.23779 -0.446358 -0.862250 0.417425
5.62259 12.04753 7.85173 0.076958 0.481576 0.217312
13.96313 9.34443 6.37595 -0.020878 0.041662 -0.074676
6.29767 2.61884 0.49413 -4.144281 -10.721931 1.289294
14.08281 -11.96142 -16.61560 1.104486 1.741917 0.700976
0.92445 19.00246 40.47214 -4.031979 -0.853549 -1.483345
46.91465 -40.71617 25.84873 3.833760 1.841733 1.308824
1.89212 1.56883 10.37720 -0.296595 -0.650544 0.129927
5.82008 1.38525 0.63820 4.182850 10.779991 -1.386833
4.52720 2.64224 5.50355 2.530962 0.159489 1.967203
8.41650 5.74201 8.69067 0.112757 0.138475 0.251093
12.27049 3.36194 3.93815 -0.042695 0.010812 -0.064172
35.64044 2.65112 -8.73968 -2.843963 -0.054363 -1.673353
14.56655 3.58357 14.33577 -1.459332 -2.298260 -2.228530
-47.04177 56.81020 -12.31903 0.025830 -0.046269 0.077072
-----------------------------------------------------------------------------------
total drift: -0.002224 -0.005421 -0.016000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -127.6097574340 eV
energy without entropy= -126.9169508575 energy(sigma->0) = -127.37882191
d Force = 0.1941168E+01[ 0.888E+00, 0.299E+01] d Energy = 0.1921437E+01 0.197E-01
d Force = 0.4654447E+01[ 0.136E+01, 0.795E+01] d Ewald = 0.4648718E+01 0.573E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.180E+02 g(Stress)= 0.000E+00
retain information from N= 9 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 56.3392
eigenvalue spectrum of G is414.8332 65.3785 24.2142 0.0001 0.9152 0.9152 0.3529 0.3529 0.0906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.6192471E+00 (-0.2592646E+01)
number of electron 97.9999945 magnetization
augmentation part 9.2277828 magnetization
free energy = -0.128228997866E+03 energy without entropy= -0.127611052908E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 2) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1310305E+02 (-0.4922577E+01)
number of electron 97.9999928 magnetization
augmentation part 9.7427941 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1279
0.1279
free energy = -0.141332043807E+03 energy without entropy= -0.141064268123E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 3) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.5981015E+01 (-0.1088666E+01)
number of electron 97.9999983 magnetization
augmentation part 8.4281767 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1165
0.1616 0.0713
free energy = -0.135351028543E+03 energy without entropy= -0.135328217327E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 4) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.4242202E+01 (-0.4599083E+01)
number of electron 97.9999920 magnetization
augmentation part 9.2916868 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1042
0.1382 0.0871 0.0871
free energy = -0.131108826337E+03 energy without entropy= -0.130939487770E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 5) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2965856E+01 (-0.4780836E+00)
number of electron 97.9999929 magnetization
augmentation part 9.3387069 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1297
0.2146 0.1007 0.1007 0.1028
free energy = -0.128142970108E+03 energy without entropy= -0.127663876363E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 6) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.4740858E+00 (-0.1459820E+00)
number of electron 97.9999960 magnetization
augmentation part 9.0652591 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1275
0.2126 0.2126 0.0813 0.0813 0.0496
free energy = -0.128617055934E+03 energy without entropy= -0.128145829017E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 7) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.3488817E+00 (-0.2054324E+00)
number of electron 97.9999944 magnetization
augmentation part 9.2138647 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1242
0.2368 0.2368 0.0806 0.0806 0.0791 0.0312
free energy = -0.128268174229E+03 energy without entropy= -0.127742345043E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 8) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2514027E+00 (-0.4508965E-01)
number of electron 97.9999934 magnetization
augmentation part 9.2917596 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1195
0.2473 0.2473 0.0842 0.0842 0.0934 0.0484 0.0318
free energy = -0.128016771501E+03 energy without entropy= -0.127448458519E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 9) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.3988288E-01 (-0.2529714E-01)
number of electron 97.9999940 magnetization
augmentation part 9.2156687 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1551
0.3834 0.3834 0.1492 0.0811 0.0811 0.0847 0.0471 0.0308
free energy = -0.127976888625E+03 energy without entropy= -0.127379369688E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 10) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.1053072E-01 (-0.1758710E-01)
number of electron 97.9999935 magnetization
augmentation part 9.3030600 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2900
1.0147 1.0147 0.1784 0.0815 0.0815 0.0983 0.0651 0.0450 0.0309
free energy = -0.127987419346E+03 energy without entropy= -0.127401965095E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 11) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.4307400E-01 (-0.7983631E-01)
number of electron 97.9999948 magnetization
augmentation part 9.2060834 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2815
1.0643 1.0643 0.1898 0.0811 0.0811 0.1083 0.0846 0.0654 0.0446 0.0309
free energy = -0.127944345347E+03 energy without entropy= -0.127287985610E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 12) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1349975E-01 (-0.4342341E-01)
number of electron 97.9999951 magnetization
augmentation part 9.1828384 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2590
1.1614 0.6521 0.4123 0.1609 0.0815 0.0815 0.0968 0.0309 0.0448 0.0661
0.0604
free energy = -0.127957845098E+03 energy without entropy= -0.127237744738E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 13) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.4743239E-01 (-0.2044980E-01)
number of electron 97.9999939 magnetization
augmentation part 9.2831912 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2589
1.3621 0.4573 0.4573 0.1848 0.1848 0.0815 0.0815 0.0980 0.0309 0.0447
0.0639 0.0605
free energy = -0.127910412704E+03 energy without entropy= -0.127258666905E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 14) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.4215435E-02 (-0.2280431E-01)
number of electron 97.9999939 magnetization
augmentation part 9.2780304 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2890
1.6355 0.5256 0.4456 0.4456 0.1762 0.0815 0.0815 0.0977 0.0309 0.0447
0.0701 0.0638 0.0579
free energy = -0.127914628139E+03 energy without entropy= -0.127268094547E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 15) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2431625E-02 (-0.2150868E-01)
number of electron 97.9999943 magnetization
augmentation part 9.2166488 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2951
1.7745 0.5801 0.4961 0.4961 0.1748 0.0815 0.0815 0.0958 0.0958 0.0309
0.0447 0.0626 0.0626 0.0539
free energy = -0.127917059764E+03 energy without entropy= -0.127261207426E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 16) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.7049002E-02 (-0.2893594E-02)
number of electron 97.9999946 magnetization
augmentation part 9.1823645 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3178
1.8974 0.6632 0.5959 0.5959 0.2434 0.1747 0.0815 0.0815 0.0982 0.0822
0.0309 0.0447 0.0646 0.0604 0.0525
free energy = -0.127910010762E+03 energy without entropy= -0.127216943060E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 17) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.4160936E-02 (-0.4148801E-02)
number of electron 97.9999946 magnetization
augmentation part 9.1949255 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3198
1.9954 0.7354 0.6279 0.6279 0.2868 0.1743 0.0815 0.0815 0.0974 0.0876
0.0309 0.0447 0.0695 0.0652 0.0589 0.0524
free energy = -0.127914171699E+03 energy without entropy= -0.127232701680E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 18) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.4828374E-02 (-0.2704225E-02)
number of electron 97.9999947 magnetization
augmentation part 9.1938418 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3399
2.1273 0.8194 0.6404 0.6404 0.3578 0.3578 0.1744 0.0815 0.0815 0.0983
0.0849 0.0309 0.0447 0.0641 0.0641 0.0587 0.0521
free energy = -0.127909343325E+03 energy without entropy= -0.127206620288E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 19) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.2374115E-03 (-0.1511554E-02)
number of electron 97.9999944 magnetization
augmentation part 9.2173889 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3375
2.2048 0.9079 0.6188 0.6188 0.4924 0.3377 0.1745 0.0815 0.0815 0.0983
0.0851 0.0309 0.0447 0.0650 0.0650 0.0610 0.0521 0.0556
free energy = -0.127909105913E+03 energy without entropy= -0.127230662433E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 20) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.2070662E-02 (-0.1521062E-02)
number of electron 97.9999943 magnetization
augmentation part 9.2257917 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3386
2.2375 0.8952 0.6078 0.6078 0.5956 0.2971 0.2971 0.1742 0.0815 0.0815
0.0982 0.0850 0.0309 0.0447 0.0644 0.0644 0.0521 0.0608 0.0571
free energy = -0.127907035251E+03 energy without entropy= -0.127228903149E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 21) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1409759E-02 (-0.3200312E-03)
number of electron 97.9999943 magnetization
augmentation part 9.2287214 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3346
2.2562 0.8615 0.6855 0.6143 0.6143 0.3479 0.3479 0.1743 0.0815 0.0815
0.0982 0.0309 0.0850 0.0447 0.0723 0.0647 0.0647 0.0596 0.0521 0.0549
free energy = -0.127908445011E+03 energy without entropy= -0.127235117511E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 22) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.2110036E-03 (-0.2961092E-03)
number of electron 97.9999943 magnetization
augmentation part 9.2283100 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3749
2.2614 1.3565 0.6640 0.6640 0.6572 0.4776 0.4776 0.3536 0.1742 0.0815
0.0815 0.0982 0.0851 0.0309 0.0447 0.0683 0.0641 0.0641 0.0598 0.0521
0.0559
free energy = -0.127908234007E+03 energy without entropy= -0.127233648606E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 23) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.5261938E-05 (-0.6427959E-04)
number of electron 97.9999943 magnetization
augmentation part 9.2248275 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3925
2.3314 1.4171 0.8497 0.6610 0.6610 0.4885 0.4885 0.4307 0.3472 0.1742
0.0815 0.0815 0.0982 0.0851 0.0309 0.0447 0.0682 0.0641 0.0641 0.0598
0.0521 0.0559
free energy = -0.127908239269E+03 energy without entropy= -0.127233395794E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 24) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.1719019E-03 (-0.7492836E-04)
number of electron 97.9999943 magnetization
augmentation part 9.2232382 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3897
2.3671 1.4754 0.9335 0.6655 0.6655 0.5244 0.5244 0.4190 0.3532 0.1742
0.0815 0.0815 0.0982 0.0309 0.0851 0.0447 0.0521 0.0559 0.0598 0.0641
0.0641 0.0683 0.0749
free energy = -0.127908411171E+03 energy without entropy= -0.127230627755E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 25) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.1090152E-04 (-0.2663696E-04)
number of electron 97.9999943 magnetization
augmentation part 9.2222886 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3932
2.3628 1.5511 0.7933 0.6640 0.6640 0.6312 0.6312 0.3824 0.3824 0.3422
0.1742 0.0815 0.0815 0.0983 0.0309 0.0851 0.0447 0.0521 0.0559 0.0598
0.0641 0.0641 0.0683 0.0706
free energy = -0.127908422072E+03 energy without entropy= -0.127229954391E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 26) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) : 0.5185864E-04 (-0.5053826E-04)
number of electron 97.9999943 magnetization
augmentation part 9.2234454 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4325
2.4432 1.4614 1.4614 0.8797 0.6621 0.6621 0.5718 0.5718 0.4017 0.3532
0.3128 0.1742 0.0815 0.0815 0.0983 0.0309 0.0851 0.0447 0.0521 0.0559
0.0598 0.0641 0.0641 0.0683 0.0706
free energy = -0.127908370214E+03 energy without entropy= -0.127232277329E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 27) ---------------------------------------
eigenvalue-minimisations : 90
total energy-change (2. order) :-0.3458976E-04 (-0.6195433E-05)
number of electron 97.9999943 magnetization
augmentation part 9.2244736 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4674
2.5160 2.0403 1.4085 0.8991 0.6625 0.6625 0.6333 0.6333 0.6136 0.3764
0.3764 0.2988 0.1742 0.0815 0.0815 0.0983 0.0309 0.0851 0.0447 0.0521
0.0559 0.0598 0.0641 0.0641 0.0683 0.0706
free energy = -0.127908404803E+03 energy without entropy= -0.127231128542E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 28) ---------------------------------------
eigenvalue-minimisations : 90
total energy-change (2. order) :-0.2520957E-04 (-0.2417597E-05)
number of electron 97.9999943 magnetization
augmentation part 9.2233953 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5057
2.7857 2.2929 1.3751 0.9817 0.8415 0.8415 0.6623 0.6623 0.5658 0.5658
0.3761 0.3761 0.2967 0.1742 0.0815 0.0815 0.0983 0.0309 0.0851 0.0447
0.0521 0.0559 0.0598 0.0641 0.0641 0.0683 0.0706
free energy = -0.127908430013E+03 energy without entropy= -0.127232036467E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 29) ---------------------------------------
eigenvalue-minimisations : 81
total energy-change (2. order) :-0.1799105E-04 (-0.3401519E-05)
number of electron 97.9999943 magnetization
augmentation part 9.2230481 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5386
3.0462 2.3943 1.4443 1.4443 0.6628 0.6628 0.7852 0.7852 0.6481 0.5630
0.5630 0.3854 0.3702 0.2957 0.1742 0.0815 0.0815 0.0983 0.0309 0.0851
0.0447 0.0521 0.0559 0.0598 0.0641 0.0641 0.0683 0.0706
free energy = -0.127908448004E+03 energy without entropy= -0.127230615068E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 30) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.7378314E-05 (-0.2453513E-05)
number of electron 97.9999943 magnetization
augmentation part 9.2230481 magnetization
free energy = -0.127908455382E+03 energy without entropy= -0.127231693118E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201 0.7089 0.6991
(the norm of the test charge is 1.0000)
1-112.1897 2 -79.8303 3 -40.4973 4 -42.7497 5 -41.9991
6 -43.0365 7 -41.5542 8 -42.7845 9 -43.0149 10 -44.5011
11 -40.8195 12 -41.2582 13 -40.5225 14 -43.0499 15 -40.2541
16 -41.2528 17 -41.1869 18 -41.4215 19 -40.2293 20 -40.4643
21 -42.7881 22 -40.8227 23 -41.2588 24 -44.0846 25 -41.2568
26 -40.4945 27 -41.6467 28 -41.1459 29 -73.8772 30 -73.6034
31 -75.6629 32 -75.7979 33 -61.8229 34 -60.4205 35 -58.7413
36 -59.7290 37 -61.7304 38 -58.8189 39 -59.7414 40 -62.4898
E-fermi : -5.5246 XC(G=0): -2.3253 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.2846 2.00000
2 -26.7167 2.00000
3 -26.6610 2.00000
4 -26.6321 2.00000
5 -26.5100 2.00000
6 -26.4165 2.00000
7 -23.1254 2.00000
8 -20.9566 2.00000
9 -20.4574 2.00000
10 -17.1888 2.00000
11 -16.3635 2.00000
12 -16.1086 2.00000
13 -16.0160 2.00000
14 -14.8380 2.00000
15 -13.9919 2.00000
16 -13.7676 2.00000
17 -12.9404 2.00000
18 -12.7530 2.00000
19 -11.6406 2.00000
20 -11.3759 2.00000
21 -10.4329 2.00000
22 -10.0037 2.00000
23 -9.8612 2.00000
24 -9.8299 2.00000
25 -9.3458 2.00000
26 -9.2605 2.00000
27 -9.2303 2.00000
28 -9.1002 2.00000
29 -8.8206 2.00000
30 -8.6817 2.00000
31 -8.1732 2.00000
32 -8.0769 2.00000
33 -7.8295 2.00000
34 -7.8102 2.00000
35 -7.6539 2.00000
36 -7.6287 2.00000
37 -7.5190 2.00000
38 -5.9532 2.00980
39 -5.7368 2.06072
40 -5.7032 2.02032
41 -5.6910 1.99565
42 -5.6254 1.74464
43 -5.5947 1.55493
44 -5.5820 1.46451
45 -5.5762 1.42101
46 -5.5655 1.33801
47 -5.5359 1.09513
48 -5.5348 1.08668
49 -5.5304 1.04944
50 -5.5119 0.89248
51 -5.5077 0.85762
52 -5.4812 0.64184
53 -5.4794 0.62847
54 -5.4637 0.51040
55 -5.4539 0.44118
56 -5.4476 0.39887
57 -5.4309 0.29520
58 -5.4187 0.22835
59 -5.4119 0.19403
60 -5.3998 0.13919
61 -5.2965 -0.06847
62 -3.3238 -0.00000
63 -2.6094 -0.00000
64 -2.0462 -0.00000
65 -1.8964 -0.00000
66 -1.8787 -0.00000
67 -1.2448 -0.00000
68 -1.0776 -0.00000
69 -0.4836 -0.00000
70 -0.3852 -0.00000
71 -0.2538 -0.00000
72 -0.2058 -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
-26.007 -0.037 0.061 -0.062 -0.005 8.096 0.018 -0.029
-0.037 -25.976 -0.040 -0.050 0.061 0.018 8.081 0.019
0.061 -0.040 -26.037 -0.015 0.068 -0.029 0.019 8.110
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0.018 8.081 0.019 0.024 -0.029 -0.005 2.185 -0.007
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0.002 -0.029 -0.032 0.013 8.094 0.000 0.012 0.012
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total augmentation occupancy for first ion, spin component: 1
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0.005 0.009 0.007 -0.005 0.009 0.038 0.028 0.007 -0.030 0.002 -0.071 -0.017 0.211 -0.149 -0.251 -0.081
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 133.68897 -345.66009 520.06189 124.02458 -74.46723 121.99012
Hartree 1478.09342 980.42127 1942.58954 22.48192 -65.09422 -73.76150
E(xc) -359.06803 -358.67489 -359.66915 0.66608 -0.36117 1.19226
Local -2671.87097 -1710.37987 -3532.90694 -109.01896 139.73718 -11.26865
n-local -47.53169 -30.65343 -34.53882 -6.44129 -8.70969 -5.79603
augment 189.33133 187.91444 188.96293 0.22804 0.50348 -0.16111
Kinetic 1262.48552 1245.10096 1262.54439 -36.59402 13.72654 -27.14225
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7635782 -19.8237410 -0.8482968 -4.6536488 5.3348885 5.0528435
in kB -1.3119236 -9.4107107 -0.4027028 -2.2091765 2.5325740 2.3986818
external PRESSURE = -3.7084457 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.527E+02 -.256E+03 0.965E+02 -.545E+02 0.260E+03 -.987E+02 0.101E+01 -.360E+01 0.152E+01 0.166E-01 0.139E-01 0.103E-01
-.308E+02 0.519E+02 -.265E+02 0.314E+02 -.509E+02 0.268E+02 -.745E+00 -.152E+01 -.596E+00 0.349E-02 -.157E-01 0.134E-01
0.148E+02 0.572E+01 -.454E+01 -.164E+02 -.904E+01 0.631E+01 0.190E+01 0.387E+01 -.202E+01 -.312E-02 0.338E-02 -.262E-02
0.466E+01 0.134E+02 -.160E+02 -.467E+01 -.141E+02 0.183E+02 0.556E-01 0.624E+00 -.233E+01 -.259E-02 -.161E-02 -.151E-02
-.434E+01 -.338E+02 0.540E+01 0.446E+01 0.338E+02 -.531E+01 -.397E-01 -.122E+00 0.312E-01 -.833E-03 0.107E-02 0.439E-03
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0.641E+01 -.989E-01 0.166E+02 -.668E+01 0.133E+01 -.187E+02 0.313E+00 -.127E+01 0.202E+01 -.212E-02 -.166E-02 -.109E-03
0.328E+02 -.104E+02 0.845E+01 -.375E+02 0.119E+02 -.961E+01 0.478E+01 -.158E+01 0.125E+01 0.509E-02 -.840E-03 0.521E-03
0.160E+02 0.564E+02 0.168E+01 -.182E+02 -.621E+02 -.142E+01 0.212E+01 0.564E+01 -.188E+00 -.249E-03 -.106E-02 -.109E-02
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0.534E+01 0.139E+02 0.114E+02 -.960E+01 -.153E+02 -.124E+02 0.458E+01 0.149E+01 0.111E+01 0.440E-02 -.375E-02 -.692E-02
0.225E+01 0.118E+02 0.291E+01 -.197E+01 -.123E+02 -.305E+01 -.361E+00 0.641E+00 0.259E+00 -.250E-02 -.145E-02 -.716E-03
0.288E+01 0.113E+01 -.508E+01 -.396E+01 -.397E+01 0.585E+01 0.156E+01 0.405E+01 -.113E+01 0.748E-03 0.137E-02 -.171E-02
0.104E+02 0.518E+01 -.685E+01 -.120E+02 -.790E+01 0.817E+01 0.206E+01 0.361E+01 -.176E+01 0.383E-03 0.234E-03 0.788E-03
-.116E+01 -.471E+01 -.572E+00 0.115E+01 0.469E+01 0.567E+00 0.226E-02 0.101E-01 0.430E-02 0.456E-03 0.176E-03 -.129E-03
0.666E+01 -.596E+01 0.393E+01 -.655E+01 0.587E+01 -.394E+01 -.769E-02 0.978E-02 0.376E-02 -.341E-02 0.167E-02 -.211E-03
-.101E+02 -.297E+02 0.638E+01 0.112E+02 0.325E+02 -.720E+01 -.155E+01 -.396E+01 0.120E+01 0.762E-03 0.141E-02 -.131E-02
-.331E+02 0.103E+00 -.189E+00 0.374E+02 0.136E+01 0.125E+01 -.446E+01 -.157E+01 -.124E+01 0.634E-02 -.197E-02 -.510E-02
-.524E+02 -.136E+02 -.442E+02 0.558E+02 0.157E+02 0.469E+02 -.283E+01 -.266E+01 -.219E+01 0.865E-04 0.359E-03 -.124E-03
0.149E+02 0.890E+01 0.139E+02 -.183E+02 -.728E+01 -.166E+02 0.356E+01 -.175E+01 0.289E+01 -.814E-03 -.518E-02 -.290E-02
-.722E+01 -.254E+02 0.733E+01 0.877E+01 0.282E+02 -.868E+01 -.206E+01 -.365E+01 0.180E+01 0.123E-03 0.679E-03 0.680E-03
0.248E+01 0.164E+02 -.574E+02 -.218E+01 -.174E+02 0.629E+02 0.401E+00 0.221E+01 -.522E+01 -.889E-03 -.137E-04 0.823E-03
-.790E+01 -.127E+02 -.875E+01 0.781E+01 0.127E+02 0.875E+01 -.607E-01 -.238E-01 0.984E-02 -.740E-03 0.671E-03 -.134E-05
-.270E+01 -.267E+02 0.107E+02 0.436E+01 0.299E+02 -.124E+02 -.195E+01 -.382E+01 0.199E+01 -.191E-02 0.284E-02 -.196E-02
0.175E+01 0.749E+01 0.126E+01 -.168E+01 -.695E+01 -.103E+01 0.757E-02 -.268E-01 -.115E-03 -.107E-03 -.295E-02 -.128E-03
-.828E+00 -.325E+01 -.792E+00 0.821E+00 0.328E+01 0.733E+00 -.128E-01 0.718E-02 -.149E-01 -.497E-03 0.588E-03 -.133E-02
-.682E+02 -.114E+03 0.336E+02 0.776E+02 0.138E+03 -.366E+02 -.136E+02 -.350E+02 0.425E+01 0.268E-02 0.908E-03 -.733E-02
0.118E+03 0.900E+02 0.135E+03 -.136E+03 -.110E+03 -.172E+03 0.161E+02 0.183E+02 0.304E+02 -.248E-02 0.152E-03 0.247E-02
0.252E+03 0.215E+02 0.108E+03 -.301E+03 -.355E+02 -.127E+03 0.425E+02 0.123E+02 0.159E+02 -.345E-02 0.693E-02 0.158E-02
-.223E+03 -.108E+03 -.808E+02 0.269E+03 0.120E+03 0.988E+02 -.403E+02 -.879E+01 -.158E+02 -.464E-02 0.948E-02 0.145E-02
0.164E+02 0.664E+02 -.150E-01 -.263E+02 -.544E+02 0.825E+01 0.961E+01 -.127E+02 -.818E+01 -.702E-02 0.376E-03 0.435E-02
0.299E+02 0.129E+03 -.151E+00 -.276E+02 -.123E+03 -.327E+00 0.186E+01 0.483E+01 -.904E+00 0.555E-03 -.231E-02 -.573E-02
0.122E+03 0.164E-01 0.697E+02 -.127E+03 0.272E+00 -.733E+02 0.636E+01 -.138E+00 0.439E+01 -.361E-01 0.199E-02 -.218E-01
-.632E+02 0.160E+03 -.723E+02 0.588E+02 -.171E+03 0.693E+02 0.451E+01 0.115E+02 0.322E+01 0.603E-02 0.738E-02 0.399E-02
-.238E+02 0.151E+02 -.138E+02 0.395E+02 -.205E+02 0.177E+02 -.159E+02 0.542E+01 -.397E+01 0.249E-02 0.609E-03 -.147E-02
-.102E+03 0.626E+00 -.715E+02 0.106E+03 -.112E+00 0.752E+02 -.595E+01 -.559E+00 -.426E+01 0.275E-01 0.381E-02 0.198E-01
-.583E+02 -.995E+02 -.151E+03 0.634E+02 0.106E+03 0.160E+03 -.333E+01 -.532E+01 -.213E+01 -.295E-02 0.703E-03 0.326E-02
0.435E+01 0.724E+01 0.410E+01 -.440E+01 -.715E+01 -.425E+01 0.706E-01 -.135E+00 0.222E+00 0.984E-03 -.125E-02 0.386E-03
-----------------------------------------------------------------------------------------------
-.351E+01 0.794E+01 -.196E+02 0.137E-12 0.101E-12 -.888E-15 0.352E+01 -.796E+01 0.196E+02 -.532E-03 0.151E-01 -.131E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.73600 7.41664 7.85737 -0.718508 0.404436 -0.627965
-9.01191 -0.07465 24.09417 -0.143800 -0.448579 -0.290999
3.37554 4.89793 3.56592 0.296752 0.558267 -0.263390
2.42874 13.32471 3.60772 0.036975 -0.068030 -0.028087
2.21552 6.17619 10.27346 0.075252 -0.181066 0.121833
2.51114 0.72125 9.94598 0.266039 -0.149630 -0.315522
7.19318 4.80226 12.42918 0.048430 0.061301 -0.171681
2.34093 14.05501 1.93728 0.045198 -0.047442 -0.068017
11.21763 3.71285 3.66036 0.160918 -0.045813 0.095069
5.43730 15.37405 0.67534 0.004389 -0.009866 0.071150
5.61533 14.40202 4.78972 -0.205372 0.036689 -0.150846
-0.34237 15.43407 7.32391 0.169061 0.098034 0.214140
6.45425 1.62352 4.06050 0.324542 0.089585 0.019493
2.44763 13.58025 2.71843 -0.082587 0.122284 0.117339
6.42965 5.05777 1.50420 0.480515 1.211803 -0.367160
12.38478 5.83176 1.78594 0.501622 0.892356 -0.439186
7.08699 9.24853 14.65443 0.000434 -0.010360 -0.001565
1.11915 4.65966 6.20002 0.097697 -0.080908 -0.008971
6.70863 5.77455 1.29487 -0.472352 -1.150968 0.377173
7.15246 1.85992 4.24219 -0.085330 -0.108845 -0.187096
9.10532 6.52665 9.20540 0.525064 -0.606063 0.555474
5.06699 14.66057 4.33465 0.150332 -0.130933 0.150484
12.74157 6.46318 1.47617 -0.500577 -0.906816 0.444833
14.49120 3.16344 0.33240 0.700611 1.148103 0.320416
1.97815 4.75818 14.24779 -0.149791 -0.066767 0.003053
3.68989 5.52468 3.24005 -0.290109 -0.552124 0.257629
5.62446 12.05906 7.85695 0.078477 0.504911 0.226115
13.96263 9.34544 6.37415 -0.021331 0.042042 -0.075707
6.29805 2.61932 0.49259 -4.144649 -10.720493 1.291375
14.10080 -11.93042 -16.61698 -2.291549 -1.921438 -6.523894
0.92888 19.01403 40.47533 -6.562918 -1.660338 -2.413282
46.90576 -40.70255 25.84138 6.373704 2.566086 2.240467
1.88492 1.55105 10.38075 -0.235262 -0.673051 0.058049
5.82047 1.38573 0.63735 4.149098 10.691596 -1.387336
4.54295 2.64545 5.52132 0.884073 0.152563 0.852678
8.41949 5.74529 8.69697 0.116359 0.152672 0.256516
12.27305 3.36100 3.93758 -0.159867 0.048909 -0.096774
35.61507 2.65057 -8.74883 -1.200212 -0.041937 -0.556481
14.53582 3.53483 14.30699 1.753646 0.846567 6.222784
-47.04132 56.80928 -12.31724 0.025027 -0.046735 0.077889
-----------------------------------------------------------------------------------
total drift: 0.006792 -0.002671 -0.006562
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -127.9084553823 eV
energy without entropy= -127.2316931179 energy(sigma->0) = -127.68286796
d Force = 0.2679602E+00[-0.197E+00, 0.733E+00] d Energy = 0.2986979E+00-0.307E-01
d Force =-0.2431225E+02[-0.253E+02,-0.234E+02] d Ewald =-0.2429579E+02-0.165E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.232E+02 g(Stress)= 0.000E+00
retain information from N= 10 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 57.3391
eigenvalue spectrum of G is438.4474 55.5665 52.6455 23.9742 0.0001 0.9147 0.9147 0.3530 0.3530 0.2218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.2618037E-01 (-0.1831753E-02)
number of electron 97.9999944 magnetization
augmentation part 9.2218774 magnetization
free energy = -0.127934628374E+03 energy without entropy= -0.127255770156E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 2) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.4708552E-01 (-0.2041457E-01)
number of electron 97.9999951 magnetization
augmentation part 9.1454811 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0296
0.0296
free energy = -0.127981713898E+03 energy without entropy= -0.127347070151E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 3) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.4922150E-01 (-0.1363947E-01)
number of electron 97.9999940 magnetization
augmentation part 9.2915326 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0331
0.0445 0.0218
free energy = -0.127932492397E+03 energy without entropy= -0.127277131795E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 4) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.3151342E-03 (-0.3733201E-02)
number of electron 97.9999946 magnetization
augmentation part 9.2103244 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0360
0.0445 0.0445 0.0190
free energy = -0.127932177262E+03 energy without entropy= -0.127245612384E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 5) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.2584723E-02 (-0.5772306E-03)
number of electron 97.9999943 magnetization
augmentation part 9.2262382 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0575
0.1349 0.0543 0.0234 0.0175
free energy = -0.127934761985E+03 energy without entropy= -0.127265972996E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 6) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.8493005E-03 (-0.5950043E-03)
number of electron 97.9999944 magnetization
augmentation part 9.2117958 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1064
0.3942 0.0589 0.0389 0.0228 0.0172
free energy = -0.127935611286E+03 energy without entropy= -0.127266019599E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 7) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.7467491E-03 (-0.4355719E-03)
number of electron 97.9999944 magnetization
augmentation part 9.2233661 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1235
0.5408 0.0703 0.0538 0.0362 0.0227 0.0172
free energy = -0.127934864537E+03 energy without entropy= -0.127254613379E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 8) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) : 0.5123953E-03 (-0.4347969E-03)
number of electron 97.9999944 magnetization
augmentation part 9.2215133 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1590
0.5951 0.3246 0.0678 0.0489 0.0366 0.0172 0.0227
free energy = -0.127934352142E+03 energy without entropy= -0.127255695890E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 9) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.2321427E-03 (-0.7933889E-04)
number of electron 97.9999944 magnetization
augmentation part 9.2221332 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2197
0.9897 0.4975 0.0802 0.0655 0.0487 0.0365 0.0172 0.0227
free energy = -0.127934584284E+03 energy without entropy= -0.127258617753E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 10) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) : 0.7085727E-04 (-0.4933809E-04)
number of electron 97.9999944 magnetization
augmentation part 9.2222879 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2386
1.2459 0.5252 0.1222 0.0172 0.0227 0.0365 0.0688 0.0489 0.0600
free energy = -0.127934513427E+03 energy without entropy= -0.127258012293E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 11) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) : 0.3214170E-04 (-0.2012048E-04)
number of electron 97.9999944 magnetization
augmentation part 9.2213319 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2598
1.3665 0.6043 0.2822 0.0957 0.0172 0.0227 0.0365 0.0676 0.0486 0.0573
free energy = -0.127934481285E+03 energy without entropy= -0.127258056505E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 12) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) :-0.1755533E-04 (-0.1048140E-04)
number of electron 97.9999944 magnetization
augmentation part 9.2214341 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3266
1.7627 0.9532 0.4414 0.1131 0.0172 0.0227 0.0365 0.0748 0.0665 0.0487
0.0558
free energy = -0.127934498841E+03 energy without entropy= -0.127256967077E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 13) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.2866520E-05 (-0.1400771E-04)
number of electron 97.9999944 magnetization
augmentation part 9.2209059 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3277
1.9236 1.0358 0.4492 0.1218 0.0887 0.0172 0.0227 0.0365 0.0487 0.0680
0.0646 0.0550
free energy = -0.127934501707E+03 energy without entropy= -0.127257130932E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 14) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) : 0.1972749E-04 (-0.1030865E-04)
number of electron 97.9999944 magnetization
augmentation part 9.2214116 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3303
1.9729 1.1116 0.4568 0.2493 0.1149 0.0172 0.0227 0.0365 0.0805 0.0677
0.0487 0.0608 0.0550
free energy = -0.127934481980E+03 energy without entropy= -0.127257224438E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 15) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.9628469E-05 (-0.4670749E-05)
number of electron 97.9999944 magnetization
augmentation part 9.2214116 magnetization
free energy = -0.127934491608E+03 energy without entropy= -0.127257815311E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201 0.7089 0.6991
(the norm of the test charge is 1.0000)
1-112.1896 2 -79.8300 3 -40.4976 4 -42.7490 5 -42.0000
6 -43.0332 7 -41.5536 8 -42.7837 9 -43.0154 10 -44.5010
11 -40.8187 12 -41.2590 13 -40.5232 14 -43.0493 15 -40.2551
16 -41.2540 17 -41.1864 18 -41.4218 19 -40.2304 20 -40.4651
21 -42.7878 22 -40.8218 23 -41.2598 24 -44.0907 25 -41.2576
26 -40.4949 27 -41.6462 28 -41.1455 29 -73.8770 30 -73.6076
31 -75.6628 32 -75.7972 33 -61.8229 34 -60.4203 35 -58.7430
36 -59.7287 37 -61.7301 38 -58.8206 39 -59.7450 40 -62.4898
E-fermi : -5.5244 XC(G=0): -2.3265 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.2558 2.00000
2 -26.7167 2.00000
3 -26.6609 2.00000
4 -26.6320 2.00000
5 -26.5099 2.00000
6 -26.4164 2.00000
7 -23.1106 2.00000
8 -20.9564 2.00000
9 -20.4572 2.00000
10 -17.1865 2.00000
11 -16.3633 2.00000
12 -16.1062 2.00000
13 -16.0162 2.00000
14 -14.8379 2.00000
15 -13.9918 2.00000
16 -13.7765 2.00000
17 -12.9533 2.00000
18 -12.7525 2.00000
19 -11.6269 2.00000
20 -11.3601 2.00000
21 -10.4329 2.00000
22 -10.0047 2.00000
23 -9.8604 2.00000
24 -9.8297 2.00000
25 -9.3463 2.00000
26 -9.2586 2.00000
27 -9.2307 2.00000
28 -9.1003 2.00000
29 -8.8113 2.00000
30 -8.6821 2.00000
31 -8.1732 2.00000
32 -8.0790 2.00000
33 -7.8293 2.00000
34 -7.8101 2.00000
35 -7.6538 2.00000
36 -7.6286 2.00000
37 -7.5180 2.00000
38 -5.9531 2.00979
39 -5.7361 2.06038
40 -5.7029 2.02008
41 -5.6908 1.99549
42 -5.6253 1.74509
43 -5.5945 1.55444
44 -5.5818 1.46402
45 -5.5759 1.42017
46 -5.5653 1.33788
47 -5.5358 1.09659
48 -5.5347 1.08701
49 -5.5306 1.05216
50 -5.5117 0.89285
51 -5.5074 0.85637
52 -5.4811 0.64279
53 -5.4794 0.62938
54 -5.4634 0.50963
55 -5.4537 0.44133
56 -5.4474 0.39876
57 -5.4307 0.29560
58 -5.4182 0.22660
59 -5.4115 0.19298
60 -5.3996 0.13907
61 -5.2963 -0.06846
62 -3.3238 -0.00000
63 -2.6093 -0.00000
64 -2.0542 -0.00000
65 -1.8962 -0.00000
66 -1.8786 -0.00000
67 -1.2666 -0.00000
68 -1.0969 -0.00000
69 -0.4843 -0.00000
70 -0.3856 -0.00000
71 -0.2587 -0.00000
72 -0.2130 -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
-26.007 -0.037 0.061 -0.062 -0.005 8.096 0.018 -0.029
-0.037 -25.976 -0.040 -0.050 0.061 0.018 8.081 0.019
0.061 -0.040 -26.036 -0.015 0.068 -0.029 0.019 8.110
-0.062 -0.050 -0.015 -26.088 -0.025 0.029 0.024 0.008
-0.005 0.061 0.068 -0.025 -26.002 0.002 -0.029 -0.032
8.096 0.018 -0.029 0.029 0.002 2.179 -0.005 0.011
0.018 8.081 0.019 0.024 -0.029 -0.005 2.185 -0.007
-0.029 0.019 8.110 0.008 -0.032 0.011 -0.007 2.173
0.029 0.024 0.008 8.135 0.013 -0.012 -0.010 -0.003
0.002 -0.029 -0.032 0.013 8.094 0.000 0.012 0.012
-0.003 -0.004 -0.001 0.001 -0.003 0.009 0.011 0.003
0.011 0.013 0.004 0.003 0.012 -0.017 -0.021 -0.005
-0.001 -0.001 -0.001 -0.000 -0.002 0.007 0.008 0.006
-0.000 0.003 -0.002 -0.001 -0.000 -0.002 -0.011 0.006
0.003 -0.000 0.001 -0.002 -0.001 -0.010 -0.002 -0.003
-0.002 -0.002 -0.002 0.000 -0.003 0.012 0.013 0.009
0.000 0.004 -0.003 -0.002 -0.000 -0.003 -0.018 0.010
0.004 0.000 0.001 -0.002 -0.002 -0.017 -0.003 -0.005
total augmentation occupancy for first ion, spin component: 1
2.003 0.002 0.001 -0.001 0.001 0.010 0.008 0.004 -0.004 0.005 -0.009 -0.010 0.060 -0.019 -0.015 -0.028
0.002 2.003 0.001 -0.001 0.002 0.008 0.012 0.002 -0.004 0.008 -0.011 -0.012 0.073 -0.030 -0.019 -0.035
0.001 0.001 2.002 0.000 0.000 0.004 0.002 0.005 0.000 0.003 -0.003 -0.004 0.030 -0.009 -0.016 -0.015
-0.001 -0.001 0.000 2.002 0.000 -0.004 -0.004 0.000 0.005 -0.000 0.003 -0.000 -0.020 0.015 0.011 0.009
0.001 0.002 0.000 0.000 2.003 0.005 0.008 0.003 -0.000 0.010 -0.008 -0.010 0.066 -0.032 -0.018 -0.033
0.010 0.008 0.004 -0.004 0.005 0.026 0.015 0.012 -0.014 0.009 -0.031 -0.010 0.182 -0.051 -0.162 -0.053
0.008 0.012 0.002 -0.004 0.008 0.015 0.033 0.001 -0.013 0.021 -0.039 -0.011 0.225 -0.194 -0.049 -0.066
0.004 0.002 0.005 0.000 0.003 0.012 0.001 0.016 0.003 0.015 -0.018 -0.004 0.136 0.057 -0.055 -0.031
-0.004 -0.004 0.000 0.005 -0.000 -0.014 -0.013 0.003 0.016 0.006 0.027 0.006 -0.049 0.100 0.104 0.022
0.005 0.008 0.003 -0.000 0.010 0.009 0.021 0.015 0.006 0.037 -0.033 -0.008 0.268 -0.057 0.022 -0.064
-0.009 -0.011 -0.003 0.003 -0.008 -0.031 -0.039 -0.018 0.027 -0.033 2.004 0.014 -0.202 0.117 0.110 0.151
-0.010 -0.012 -0.004 -0.000 -0.010 -0.010 -0.011 -0.004 0.006 -0.008 0.014 0.006 -0.100 0.055 0.046 0.032
0.060 0.073 0.030 -0.020 0.066 0.182 0.225 0.136 -0.049 0.268 -0.202 -0.100 2.596 -0.844 -0.682 -0.660
-0.019 -0.030 -0.009 0.015 -0.032 -0.051 -0.194 0.057 0.100 -0.057 0.117 0.055 -0.844 1.423 0.171 0.264
-0.015 -0.019 -0.016 0.011 -0.018 -0.162 -0.049 -0.055 0.104 0.022 0.110 0.046 -0.682 0.171 1.197 0.211
-0.028 -0.035 -0.015 0.009 -0.033 -0.053 -0.066 -0.031 0.022 -0.064 0.151 0.032 -0.660 0.264 0.211 0.200
0.009 0.013 0.006 -0.007 0.015 0.029 0.046 -0.002 -0.030 0.014 -0.081 -0.019 0.264 -0.288 -0.149 -0.098
0.005 0.009 0.007 -0.005 0.009 0.038 0.028 0.007 -0.030 0.002 -0.071 -0.017 0.211 -0.149 -0.251 -0.081
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 133.10688 -345.84406 519.83245 123.86219 -74.78002 121.62580
Hartree 1477.99929 979.65167 1942.10857 22.52188 -65.08570 -73.58487
E(xc) -359.03541 -358.64159 -359.63563 0.66597 -0.36172 1.19182
Local -2671.48280 -1709.42099 -3532.31168 -109.00282 139.90207 -11.29958
n-local -47.44502 -30.56299 -34.45717 -6.43873 -8.70493 -5.79467
augment 189.34009 187.91066 188.96353 0.23313 0.50800 -0.15305
Kinetic 1262.24986 1244.83554 1262.27391 -36.61861 13.71450 -27.12953
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1592521 -19.9638917 -1.1181687 -4.7769971 5.1922007 4.8559224
in kB -1.4997577 -9.4772429 -0.5308161 -2.2677323 2.4648374 2.3051996
external PRESSURE = -3.8359389 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.528E+02 -.256E+03 0.966E+02 -.545E+02 0.260E+03 -.987E+02 0.101E+01 -.360E+01 0.152E+01 -.687E-02 0.101E-01 0.829E-02
-.308E+02 0.519E+02 -.265E+02 0.314E+02 -.509E+02 0.268E+02 -.745E+00 -.152E+01 -.597E+00 -.569E-02 -.506E-02 0.117E-02
0.148E+02 0.573E+01 -.455E+01 -.164E+02 -.904E+01 0.631E+01 0.190E+01 0.387E+01 -.202E+01 0.339E-02 0.820E-05 0.345E-03
0.465E+01 0.134E+02 -.160E+02 -.467E+01 -.141E+02 0.183E+02 0.554E-01 0.624E+00 -.233E+01 0.140E-02 0.583E-03 -.505E-02
-.434E+01 -.339E+02 0.541E+01 0.446E+01 0.338E+02 -.532E+01 -.399E-01 -.123E+00 0.318E-01 0.158E-02 0.642E-03 -.131E-02
-.171E+02 0.418E+02 0.141E+02 0.204E+02 -.461E+02 -.166E+02 -.310E+01 0.411E+01 0.213E+01 -.535E-02 0.933E-02 0.694E-02
-.413E+01 -.341E+01 -.353E+01 0.417E+01 0.343E+01 0.338E+01 0.101E-01 0.329E-01 -.257E-01 0.683E-03 0.518E-03 -.425E-03
0.641E+01 -.977E-01 0.166E+02 -.668E+01 0.133E+01 -.187E+02 0.313E+00 -.127E+01 0.202E+01 0.152E-02 -.346E-02 0.370E-02
0.329E+02 -.104E+02 0.845E+01 -.375E+02 0.119E+02 -.961E+01 0.478E+01 -.158E+01 0.125E+01 0.807E-03 -.727E-03 0.134E-03
0.160E+02 0.564E+02 0.168E+01 -.182E+02 -.621E+02 -.142E+01 0.212E+01 0.564E+01 -.188E+00 -.540E-03 -.195E-02 0.270E-03
-.164E+02 0.226E+02 -.972E+01 0.198E+02 -.241E+02 0.126E+02 -.359E+01 0.163E+01 -.304E+01 -.121E-02 -.128E-02 -.441E-03
0.674E+01 0.818E+01 0.294E+01 -.659E+01 -.807E+01 -.276E+01 0.258E-01 -.358E-02 0.259E-01 0.131E-02 -.127E-02 0.140E-02
0.534E+01 0.139E+02 0.114E+02 -.961E+01 -.153E+02 -.124E+02 0.458E+01 0.149E+01 0.111E+01 -.271E-03 -.952E-03 0.274E-03
0.225E+01 0.118E+02 0.290E+01 -.197E+01 -.123E+02 -.305E+01 -.361E+00 0.641E+00 0.258E+00 0.429E-03 0.375E-03 0.296E-03
0.288E+01 0.114E+01 -.508E+01 -.397E+01 -.399E+01 0.585E+01 0.156E+01 0.406E+01 -.113E+01 0.228E-02 0.491E-03 -.860E-03
0.104E+02 0.519E+01 -.685E+01 -.120E+02 -.791E+01 0.818E+01 0.206E+01 0.361E+01 -.176E+01 -.241E-02 0.308E-03 0.474E-03
-.116E+01 -.471E+01 -.572E+00 0.115E+01 0.469E+01 0.567E+00 0.225E-02 0.101E-01 0.427E-02 0.167E-03 0.309E-03 -.517E-03
0.665E+01 -.596E+01 0.393E+01 -.655E+01 0.587E+01 -.394E+01 -.776E-02 0.984E-02 0.372E-02 0.966E-03 0.856E-03 0.115E-02
-.101E+02 -.297E+02 0.638E+01 0.112E+02 0.326E+02 -.720E+01 -.155E+01 -.396E+01 0.120E+01 0.194E-02 0.112E-02 -.137E-02
-.331E+02 0.102E+00 -.194E+00 0.374E+02 0.136E+01 0.125E+01 -.446E+01 -.157E+01 -.124E+01 -.481E-03 -.669E-03 0.120E-03
-.524E+02 -.136E+02 -.442E+02 0.558E+02 0.157E+02 0.469E+02 -.283E+01 -.266E+01 -.219E+01 -.593E-03 0.554E-03 0.165E-02
0.149E+02 0.890E+01 0.139E+02 -.183E+02 -.728E+01 -.166E+02 0.356E+01 -.174E+01 0.289E+01 -.146E-02 -.189E-02 -.805E-03
-.722E+01 -.254E+02 0.733E+01 0.878E+01 0.282E+02 -.869E+01 -.206E+01 -.365E+01 0.180E+01 -.247E-02 0.880E-03 0.424E-03
0.250E+01 0.164E+02 -.574E+02 -.220E+01 -.175E+02 0.629E+02 0.403E+00 0.221E+01 -.523E+01 -.446E-02 -.393E-02 0.237E-02
-.790E+01 -.127E+02 -.875E+01 0.781E+01 0.126E+02 0.875E+01 -.609E-01 -.239E-01 0.999E-02 0.192E-02 -.192E-03 -.170E-02
-.270E+01 -.267E+02 0.107E+02 0.436E+01 0.299E+02 -.124E+02 -.195E+01 -.382E+01 0.199E+01 0.311E-02 0.102E-02 0.911E-03
0.175E+01 0.749E+01 0.126E+01 -.168E+01 -.695E+01 -.103E+01 0.757E-02 -.267E-01 -.390E-04 -.237E-03 -.376E-03 -.101E-03
-.829E+00 -.325E+01 -.794E+00 0.821E+00 0.328E+01 0.733E+00 -.128E-01 0.717E-02 -.149E-01 -.117E-03 0.851E-03 0.256E-03
-.682E+02 -.114E+03 0.336E+02 0.776E+02 0.138E+03 -.366E+02 -.136E+02 -.350E+02 0.425E+01 0.858E-02 -.345E-02 -.478E-02
0.117E+03 0.897E+02 0.135E+03 -.136E+03 -.110E+03 -.172E+03 0.161E+02 0.183E+02 0.304E+02 -.162E-01 -.159E-01 -.100E-01
0.251E+03 0.214E+02 0.108E+03 -.300E+03 -.353E+02 -.126E+03 0.424E+02 0.123E+02 0.159E+02 0.166E-01 -.154E-01 -.861E-02
-.222E+03 -.108E+03 -.805E+02 0.268E+03 0.119E+03 0.984E+02 -.403E+02 -.877E+01 -.158E+02 0.986E-02 -.116E-01 -.271E-01
0.164E+02 0.664E+02 -.705E-02 -.263E+02 -.544E+02 0.825E+01 0.961E+01 -.127E+02 -.819E+01 0.111E-01 -.542E-02 0.355E-02
0.299E+02 0.129E+03 -.156E+00 -.276E+02 -.123E+03 -.327E+00 0.186E+01 0.483E+01 -.904E+00 0.241E-02 -.663E-02 -.784E-03
0.122E+03 0.227E-01 0.697E+02 -.127E+03 0.274E+00 -.732E+02 0.636E+01 -.137E+00 0.438E+01 0.117E-01 -.700E-02 0.337E-02
-.632E+02 0.160E+03 -.723E+02 0.588E+02 -.171E+03 0.693E+02 0.451E+01 0.115E+02 0.322E+01 -.350E-02 -.299E-03 0.532E-02
-.238E+02 0.151E+02 -.138E+02 0.395E+02 -.205E+02 0.177E+02 -.159E+02 0.542E+01 -.397E+01 -.956E-02 0.219E-04 -.392E-02
-.102E+03 0.639E+00 -.714E+02 0.106E+03 -.117E+00 0.752E+02 -.594E+01 -.561E+00 -.426E+01 -.585E-04 -.346E-02 0.114E-03
-.581E+02 -.992E+02 -.151E+03 0.631E+02 0.105E+03 0.159E+03 -.334E+01 -.532E+01 -.218E+01 -.245E-01 -.141E-01 0.329E-02
0.435E+01 0.724E+01 0.410E+01 -.440E+01 -.715E+01 -.425E+01 0.708E-01 -.135E+00 0.222E+00 0.204E-02 -.146E-03 -.103E-02
-----------------------------------------------------------------------------------------------
-.349E+01 0.804E+01 -.195E+02 -.551E-13 0.109E-12 -.107E-13 0.349E+01 -.797E+01 0.195E+02 -.215E-02 -.771E-01 -.231E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.73600 7.41664 7.85737 -0.717830 0.403262 -0.627300
-9.01198 -0.07473 24.09417 -0.143797 -0.448619 -0.291319
3.37556 4.89795 3.56591 0.296017 0.556891 -0.262673
2.42875 13.32470 3.60772 0.036686 -0.066386 -0.030409
2.21550 6.17590 10.27358 0.073926 -0.187014 0.124105
2.51119 0.72123 9.94584 0.265804 -0.147261 -0.316501
7.19319 4.80227 12.42915 0.048495 0.061182 -0.171840
2.34094 14.05501 1.93727 0.045086 -0.048390 -0.064786
11.21766 3.71284 3.66037 0.160217 -0.045572 0.094861
5.43731 15.37406 0.67535 0.004366 -0.010241 0.071147
5.61537 14.40200 4.78975 -0.207819 0.037869 -0.152900
-0.34235 15.43408 7.32394 0.168921 0.097689 0.213868
6.45429 1.62353 4.06050 0.321308 0.088711 0.018985
2.44761 13.58026 2.71844 -0.081939 0.121352 0.116422
6.42970 5.05790 1.50416 0.477999 1.205182 -0.365217
12.38483 5.83184 1.78590 0.499312 0.888095 -0.437104
7.08699 9.24853 14.65443 0.000481 -0.010409 -0.001596
1.11917 4.65965 6.20002 0.097405 -0.080664 -0.009124
6.70857 5.77442 1.29491 -0.469712 -1.144401 0.375248
7.15245 1.85990 4.24216 -0.082777 -0.107574 -0.185825
9.10538 6.52658 9.20546 0.524497 -0.606526 0.554970
5.06695 14.66058 4.33462 0.152863 -0.132079 0.152534
12.74153 6.46310 1.47621 -0.498108 -0.902586 0.442745
14.49122 3.16350 0.33243 0.698347 1.135955 0.347049
1.97806 4.75815 14.24779 -0.150473 -0.067051 0.003452
3.68987 5.52465 3.24006 -0.289365 -0.550771 0.256903
5.62447 12.05914 7.85698 0.078589 0.505481 0.226358
13.96262 9.34545 6.37414 -0.021263 0.042020 -0.075747
6.29805 2.61931 0.49258 -4.144660 -10.720429 1.291273
14.10062 -11.93042 -16.61792 -2.188904 -1.810851 -6.303718
0.92811 19.01369 40.47499 -6.244958 -1.571763 -2.295096
46.90660 -40.70204 25.84153 6.058763 2.482300 2.119187
1.88480 1.55118 10.38092 -0.237331 -0.673160 0.060864
5.82046 1.38573 0.63735 4.149175 10.691933 -1.387437
4.54273 2.64547 5.52118 0.881758 0.152425 0.850716
8.41951 5.74532 8.69700 0.116445 0.154140 0.256402
12.27302 3.36101 3.93757 -0.158821 0.048661 -0.096604
35.61531 2.65057 -8.74869 -1.197250 -0.042262 -0.554857
14.53610 3.53482 14.30791 1.653362 0.747575 5.975179
-47.04132 56.80927 -12.31723 0.025186 -0.046716 0.077785
-----------------------------------------------------------------------------------
total drift: 0.004461 -0.002133 -0.006501
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -127.9344916081 eV
energy without entropy= -127.2578153110 energy(sigma->0) = -127.70893284
d Force = 0.2601495E-01[ 0.255E-01, 0.266E-01] d Energy = 0.2603623E-01-0.213E-04
d Force = 0.9954953E+00[ 0.994E+00, 0.997E+00] d Ewald = 0.9954944E+00 0.912E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.223E+02 g(Stress)= 0.000E+00
retain information from N= 11 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 97.5168
eigenvalue spectrum of G is466.4069466.4069 57.0309 57.0309 23.0825 0.0001 0.9147 0.9147 0.3375 0.3375
0.2218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.5708310E-01 (-0.5487533E+01)
number of electron 97.9999929 magnetization
augmentation part 9.2698515 magnetization
free energy = -0.127877398883E+03 energy without entropy= -0.127267027356E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 2) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.2620151E+02 (-0.1383788E+02)
number of electron 97.9999993 magnetization
augmentation part 8.5527105 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2328
0.2328
free energy = -0.154078904188E+03 energy without entropy= -0.153959780498E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 3) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.9249249E+01 (-0.2059344E+02)
number of electron 97.9999908 magnetization
augmentation part 9.8593146 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2323
0.2323 0.2323
free energy = -0.144829655672E+03 energy without entropy= -0.144746214325E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 4) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.4472671E+01 (-0.7159341E+01)
number of electron 97.9999910 magnetization
augmentation part 9.6473635 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2021
0.2235 0.2235 0.1592
free energy = -0.140356985040E+03 energy without entropy= -0.140193546744E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 5) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.5909818E+01 (-0.1734737E+01)
number of electron 97.9999908 magnetization
augmentation part 9.5347603 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1667
0.1924 0.1924 0.1991 0.0828
free energy = -0.134447167262E+03 energy without entropy= -0.134342767499E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 6) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.2047804E+01 (-0.1952864E+00)
number of electron 97.9999913 magnetization
augmentation part 9.5001443 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1514
0.1951 0.1951 0.1328 0.1328 0.1011
free energy = -0.132399362942E+03 energy without entropy= -0.132100677929E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 7) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.3379958E+00 (-0.4980563E-01)
number of electron 97.9999914 magnetization
augmentation part 9.5182275 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2214
0.3445 0.3445 0.2428 0.2428 0.0921 0.0619
free energy = -0.132061367162E+03 energy without entropy= -0.131690498511E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 8) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.7669912E+00 (-0.5811562E+00)
number of electron 97.9999990 magnetization
augmentation part 8.7594436 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2123
0.4048 0.4048 0.2147 0.2147 0.0944 0.0944 0.0580
free energy = -0.132828358399E+03 energy without entropy= -0.132592273448E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 9) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.2977526E+00 (-0.4212717E+00)
number of electron 97.9999994 magnetization
augmentation part 8.8236840 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2106
0.4695 0.4695 0.1873 0.1873 0.1305 0.1148 0.0718 0.0543
free energy = -0.132530605774E+03 energy without entropy= -0.132275745559E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 10) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.2885560E+01 (-0.2370119E+00)
number of electron 97.9999983 magnetization
augmentation part 8.9057870 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2048
0.5040 0.5040 0.1783 0.1783 0.1387 0.1387 0.0884 0.0661 0.0468
free energy = -0.129645046201E+03 energy without entropy= -0.129404996583E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 11) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1477117E+01 (-0.7325608E-01)
number of electron 97.9999962 magnetization
augmentation part 9.0751121 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2405
0.6109 0.6109 0.3008 0.2106 0.2106 0.1847 0.0928 0.0734 0.0633 0.0469
free energy = -0.128167928997E+03 energy without entropy= -0.127493585458E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 12) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2003964E+00 (-0.3082003E+00)
number of electron 97.9999923 magnetization
augmentation part 9.3965119 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2719
0.8206 0.8206 0.3938 0.2087 0.2087 0.1727 0.0971 0.0950 0.0635 0.0635
0.0472
free energy = -0.127967532557E+03 energy without entropy= -0.127587484377E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 13) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.5340811E+00 (-0.2471489E+00)
number of electron 97.9999919 magnetization
augmentation part 9.3928835 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2659
0.8223 0.8223 0.3757 0.2017 0.2017 0.2054 0.2054 0.0920 0.0920 0.0624
0.0624 0.0471
free energy = -0.127433451497E+03 energy without entropy= -0.127186204577E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 14) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.3051305E+00 (-0.1318344E+00)
number of electron 97.9999915 magnetization
augmentation part 9.5079195 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2513
0.7446 0.7446 0.3921 0.3921 0.2019 0.2019 0.1804 0.0927 0.0859 0.0466
0.0654 0.0624 0.0557
free energy = -0.127738581962E+03 energy without entropy= -0.127401058688E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 15) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.2746149E+00 (-0.2477393E+00)
number of electron 97.9999913 magnetization
augmentation part 9.4881396 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2458
0.7583 0.7583 0.4101 0.4101 0.2042 0.2042 0.1767 0.1126 0.0883 0.0883
0.0468 0.0634 0.0615 0.0577
free energy = -0.127463967021E+03 energy without entropy= -0.127125316875E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 16) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.4967065E+00 (-0.3270085E-01)
number of electron 97.9999923 magnetization
augmentation part 9.4293677 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2783
0.8881 0.8881 0.5174 0.5174 0.2858 0.2067 0.2067 0.1731 0.0973 0.0820
0.0820 0.0641 0.0641 0.0469 0.0542
free energy = -0.126967260523E+03 energy without entropy= -0.126493435592E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 17) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1680446E+00 (-0.5092025E-01)
number of electron 97.9999926 magnetization
augmentation part 9.3759952 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3212
1.1544 1.1544 0.6616 0.6616 0.3504 0.2069 0.2069 0.1726 0.1039 0.0860
0.0860 0.0705 0.0620 0.0620 0.0469 0.0537
free energy = -0.126799215959E+03 energy without entropy= -0.126275962790E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 18) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1443511E+00 (-0.1218783E+00)
number of electron 97.9999925 magnetization
augmentation part 9.2897423 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3044
0.9739 0.9739 0.7804 0.7804 0.3928 0.2067 0.2067 0.1710 0.1162 0.0960
0.0960 0.0869 0.0469 0.0659 0.0659 0.0609 0.0548
free energy = -0.126943567087E+03 energy without entropy= -0.126343590294E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 19) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.8195562E-01 (-0.2102938E+00)
number of electron 97.9999959 magnetization
augmentation part 9.0400998 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2930
0.9423 0.9423 0.8034 0.8034 0.3890 0.2067 0.2067 0.1752 0.1265 0.1265
0.0974 0.0830 0.0830 0.0469 0.0636 0.0636 0.0605 0.0543
free energy = -0.126861611469E+03 energy without entropy= -0.126199606994E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 20) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1099189E-01 (-0.5900220E-02)
number of electron 97.9999959 magnetization
augmentation part 9.0470442 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2933
1.0618 1.0618 0.7236 0.7236 0.3658 0.2070 0.2070 0.2100 0.2100 0.1761
0.0991 0.0839 0.0839 0.0469 0.0707 0.0637 0.0637 0.0586 0.0554
free energy = -0.126850619575E+03 energy without entropy= -0.126187564622E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 21) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.5905466E-02 (-0.1259063E-01)
number of electron 97.9999956 magnetization
augmentation part 9.0487497 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2976
1.0770 1.0770 0.6249 0.6249 0.4243 0.4243 0.3676 0.2070 0.2070 0.1711
0.1215 0.0921 0.0921 0.0855 0.0469 0.0668 0.0642 0.0642 0.0548 0.0590
free energy = -0.126844714109E+03 energy without entropy= -0.126147513522E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 22) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1008419E+00 (-0.3258637E-01)
number of electron 97.9999935 magnetization
augmentation part 9.2214466 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3032
1.0785 1.0785 0.6474 0.6474 0.5675 0.5675 0.3601 0.2070 0.2070 0.1704
0.1130 0.0991 0.0991 0.0856 0.0856 0.0469 0.0671 0.0630 0.0630 0.0553
0.0573
free energy = -0.126743872238E+03 energy without entropy= -0.126078051703E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 23) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1560761E+00 (-0.3210606E-01)
number of electron 97.9999920 magnetization
augmentation part 9.3745164 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3589
1.5973 1.5973 0.8196 0.8196 0.4969 0.4969 0.3012 0.3012 0.2071 0.2071
0.1787 0.1787 0.0964 0.0880 0.0880 0.0469 0.0720 0.0636 0.0636 0.0637
0.0551 0.0577
free energy = -0.126899948338E+03 energy without entropy= -0.126431611218E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 24) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1240129E+00 (-0.2874328E-01)
number of electron 97.9999920 magnetization
augmentation part 9.4726403 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3566
1.6507 1.6507 0.8438 0.8438 0.4660 0.4660 0.3020 0.3020 0.2071 0.2071
0.2449 0.1621 0.1621 0.0949 0.0882 0.0882 0.0469 0.0719 0.0636 0.0636
0.0634 0.0552 0.0574
free energy = -0.126775935440E+03 energy without entropy= -0.126174134791E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 25) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.3684076E-01 (-0.1653716E-01)
number of electron 97.9999926 magnetization
augmentation part 9.3709741 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3567
1.9549 1.3792 0.8585 0.8585 0.4262 0.4262 0.4225 0.4225 0.2071 0.2071
0.2828 0.1704 0.1704 0.0959 0.0879 0.0879 0.0818 0.0469 0.0715 0.0636
0.0636 0.0552 0.0575 0.0638
free energy = -0.126739094676E+03 energy without entropy= -0.126183561217E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 26) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.5112392E-01 (-0.3593813E-01)
number of electron 97.9999945 magnetization
augmentation part 9.1576303 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3463
2.1097 1.2210 0.8469 0.8469 0.4369 0.4369 0.4316 0.4316 0.2071 0.2071
0.2688 0.1689 0.1689 0.1203 0.0950 0.0883 0.0883 0.0469 0.0717 0.0635
0.0635 0.0552 0.0574 0.0650 0.0615
free energy = -0.126790218595E+03 energy without entropy= -0.126218052891E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 27) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.8972096E-01 (-0.4831968E-01)
number of electron 97.9999941 magnetization
augmentation part 9.2412459 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3595
2.2090 1.0422 0.8729 0.8729 0.5849 0.5849 0.4723 0.4723 0.2071 0.2071
0.2803 0.2803 0.1836 0.1836 0.1334 0.0949 0.0883 0.0883 0.0469 0.0552
0.0575 0.0634 0.0634 0.0715 0.0633 0.0680
free energy = -0.126700497633E+03 energy without entropy= -0.125978157869E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 28) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.6242172E-01 (-0.4455517E-01)
number of electron 97.9999926 magnetization
augmentation part 9.3549773 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3728
2.2989 0.8396 0.8396 0.8061 0.7550 0.7550 0.5377 0.5377 0.3555 0.3555
0.3263 0.2071 0.2071 0.1772 0.1772 0.1285 0.0949 0.0883 0.0883 0.0469
0.0552 0.0575 0.0634 0.0634 0.0715 0.0632 0.0679
free energy = -0.126762919351E+03 energy without entropy= -0.126188702857E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 29) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.3467827E-01 (-0.3614796E-02)
number of electron 97.9999927 magnetization
augmentation part 9.3413782 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4111
2.3436 1.1803 1.1803 0.7904 0.7904 0.7356 0.7356 0.4900 0.4900 0.4806
0.3170 0.3170 0.2071 0.2071 0.1783 0.1783 0.1283 0.0949 0.0883 0.0883
0.0469 0.0552 0.0575 0.0634 0.0634 0.0715 0.0632 0.0679
free energy = -0.126728241086E+03 energy without entropy= -0.126100220002E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 30) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.4119504E-01 (-0.1198209E-01)
number of electron 97.9999936 magnetization
augmentation part 9.2659200 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4263
2.3030 1.3819 1.3819 0.7996 0.7996 0.8521 0.6068 0.6068 0.4923 0.4923
0.3346 0.3346 0.3166 0.2071 0.2071 0.1783 0.1783 0.1284 0.0949 0.0883
0.0883 0.0469 0.0552 0.0575 0.0634 0.0634 0.0715 0.0632 0.0679
free energy = -0.126687046050E+03 energy without entropy= -0.125999208471E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 31) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2272240E-01 (-0.2168113E-02)
number of electron 97.9999932 magnetization
augmentation part 9.3261150 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4380
2.3204 1.3229 1.2097 1.2097 0.7862 0.7862 0.6175 0.6175 0.4974 0.4974
0.4909 0.4909 0.3168 0.3168 0.2071 0.2071 0.1783 0.1783 0.1283 0.0949
0.0883 0.0883 0.0469 0.0552 0.0575 0.0634 0.0634 0.0715 0.0632 0.0679
free energy = -0.126709768454E+03 energy without entropy= -0.126033089604E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 32) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.4626599E-02 (-0.3901985E-02)
number of electron 97.9999937 magnetization
augmentation part 9.2575202 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4373
2.3558 1.1953 1.1953 1.1895 0.7865 0.7865 0.7215 0.7215 0.6549 0.4926
0.4926 0.3921 0.3304 0.3304 0.2071 0.2071 0.2530 0.1783 0.1783 0.1283
0.0949 0.0883 0.0883 0.0469 0.0552 0.0715 0.0575 0.0634 0.0634 0.0632
0.0679
free energy = -0.126705141855E+03 energy without entropy= -0.125991091124E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 33) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1862745E-02 (-0.2831829E-03)
number of electron 97.9999937 magnetization
augmentation part 9.2598859 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4549
2.3517 1.2921 1.2004 1.2004 0.7998 0.7998 0.8211 0.8211 0.6148 0.6148
0.4919 0.4919 0.3894 0.3894 0.2071 0.2071 0.3099 0.3099 0.1783 0.1783
0.1283 0.0949 0.0883 0.0883 0.0469 0.0552 0.0715 0.0575 0.0634 0.0634
0.0632 0.0679
free energy = -0.126707004599E+03 energy without entropy= -0.126005119379E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 34) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.7920094E-03 (-0.2529736E-03)
number of electron 97.9999936 magnetization
augmentation part 9.2723800 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4672
2.3575 1.4479 1.2062 1.2062 0.9152 0.9152 0.8054 0.8054 0.7684 0.4926
0.4926 0.4701 0.4701 0.3931 0.3931 0.2071 0.2071 0.3103 0.3103 0.1783
0.1783 0.1283 0.0949 0.0883 0.0883 0.0469 0.0552 0.0715 0.0575 0.0634
0.0634 0.0632 0.0679
free energy = -0.126707796609E+03 energy without entropy= -0.126005031033E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 35) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1073744E-02 (-0.9373286E-04)
number of electron 97.9999937 magnetization
augmentation part 9.2641361 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4805
2.3563 1.3817 1.2637 1.2637 1.0202 1.0202 0.9775 0.8065 0.8065 0.4930
0.4930 0.5391 0.5391 0.2071 0.2071 0.3838 0.3591 0.3591 0.3074 0.3074
0.1783 0.1783 0.1283 0.0949 0.0883 0.0883 0.0469 0.0552 0.0715 0.0575
0.0634 0.0634 0.0632 0.0679
free energy = -0.126706722865E+03 energy without entropy= -0.126004996470E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 36) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.5255388E-04 (-0.2278167E-04)
number of electron 97.9999936 magnetization
augmentation part 9.2712091 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5069
2.3788 1.4356 1.4356 1.4826 1.4826 0.8046 0.8046 0.8974 0.8974 0.4929
0.4929 0.6012 0.6012 0.4123 0.4123 0.4152 0.4152 0.2071 0.2071 0.3101
0.3101 0.1783 0.1783 0.1283 0.0949 0.0883 0.0883 0.0469 0.0552 0.0715
0.0575 0.0634 0.0634 0.0632 0.0679
free energy = -0.126706775419E+03 energy without entropy= -0.126006801134E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 37) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.2849529E-03 (-0.1382695E-04)
number of electron 97.9999936 magnetization
augmentation part 9.2672061 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5375
2.4830 1.7368 1.7368 1.4950 1.4950 0.9567 0.9567 0.8039 0.8039 0.7036
0.4928 0.4928 0.6480 0.5650 0.5650 0.2071 0.2071 0.3941 0.3941 0.3492
0.3097 0.3097 0.1783 0.1783 0.1283 0.0949 0.0883 0.0883 0.0469 0.0715
0.0634 0.0634 0.0552 0.0575 0.0632 0.0679
free energy = -0.126707060372E+03 energy without entropy= -0.126006802366E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 38) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.2003457E-03 (-0.1849246E-04)
number of electron 97.9999937 magnetization
augmentation part 9.2633911 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5503
2.0429 2.0429 1.8631 1.4375 1.4375 1.3637 0.8040 0.8040 0.8715 0.8715
0.7756 0.4928 0.4928 0.5605 0.5605 0.5206 0.2071 0.2071 0.3949 0.3949
0.3499 0.3099 0.3099 0.1783 0.1783 0.1283 0.0949 0.0883 0.0883 0.0469
0.0715 0.0634 0.0634 0.0552 0.0575 0.0632 0.0679
free energy = -0.126707260717E+03 energy without entropy= -0.126007396324E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 39) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) : 0.2376491E-03 (-0.2123584E-04)
number of electron 97.9999936 magnetization
augmentation part 9.2663818 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5897
3.1243 2.5618 1.6293 1.6293 1.3690 1.3690 0.8040 0.8040 0.8656 0.8656
0.7720 0.4928 0.4928 0.5615 0.5615 0.5440 0.5440 0.2071 0.2071 0.3942
0.3942 0.3517 0.3099 0.3099 0.1783 0.1783 0.1283 0.0949 0.0883 0.0883
0.0469 0.0715 0.0634 0.0634 0.0552 0.0575 0.0632 0.0679
free energy = -0.126707023068E+03 energy without entropy= -0.126008396276E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 40) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.1452022E-03 (-0.2015566E-04)
number of electron 97.9999936 magnetization
augmentation part 9.2706932 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5995
3.2399 2.3534 1.7569 1.7569 1.4152 1.4152 0.8039 0.8039 0.8605 0.8605
0.8906 0.4928 0.4928 0.5674 0.5674 0.5769 0.5512 0.5512 0.2071 0.2071
0.3969 0.3969 0.3518 0.3098 0.3098 0.1783 0.1783 0.1283 0.0949 0.0883
0.0883 0.0469 0.0715 0.0634 0.0634 0.0552 0.0575 0.0632 0.0679
free energy = -0.126707168270E+03 energy without entropy= -0.126009856160E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 41) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.4154745E-04 (-0.1800225E-05)
number of electron 97.9999936 magnetization
augmentation part 9.2700684 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6334
3.5112 2.3103 1.9671 1.9671 1.3683 1.3683 1.3521 0.8039 0.8039 0.8490
0.8490 0.7893 0.4928 0.4928 0.6508 0.6508 0.5836 0.5836 0.5190 0.2071
0.2071 0.3957 0.3957 0.3514 0.3099 0.3099 0.1783 0.1783 0.1283 0.0949
0.0883 0.0883 0.0469 0.0715 0.0634 0.0634 0.0552 0.0575 0.0632 0.0679
free energy = -0.126707209818E+03 energy without entropy= -0.126009671919E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 42) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.2624112E-05 (-0.4896080E-05)
number of electron 97.9999936 magnetization
augmentation part 9.2700684 magnetization
free energy = -0.126707212442E+03 energy without entropy= -0.126008530683E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201 0.7089 0.6991
(the norm of the test charge is 1.0000)
1-112.1736 2 -79.8217 3 -40.6374 4 -42.7720 5 -42.0375
6 -43.1656 7 -41.5336 8 -42.8064 9 -43.0761 10 -44.5143
11 -40.7739 12 -41.2378 13 -40.6452 14 -43.0950 15 -40.4389
16 -41.4173 17 -41.1680 18 -41.4009 19 -40.4224 20 -40.5918
21 -42.7623 22 -40.7748 23 -41.4196 24 -44.2109 25 -41.2256
26 -40.6356 27 -41.6545 28 -41.1278 29 -73.8833 30 -73.6780
31 -75.8785 32 -76.0704 33 -61.7720 34 -60.4253 35 -59.0354
36 -59.6919 37 -61.6998 38 -59.1053 39 -59.9001 40 -62.4753
E-fermi : -5.5114 XC(G=0): -2.3260 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -29.6911 2.00000
2 -26.7017 2.00000
3 -26.6478 2.00000
4 -26.6111 2.00000
5 -26.4939 2.00000
6 -26.3984 2.00000
7 -22.5360 2.00000
8 -20.9613 2.00000
9 -20.4493 2.00000
10 -16.9814 2.00000
11 -16.3274 2.00000
12 -16.1801 2.00000
13 -16.0502 2.00000
14 -14.8503 2.00000
15 -14.0751 2.00000
16 -13.9788 2.00000
17 -12.8020 2.00000
18 -12.6157 2.00000
19 -12.2782 2.00000
20 -12.2356 2.00000
21 -10.4684 2.00000
22 -10.1451 2.00000
23 -9.9498 2.00000
24 -9.8478 2.00000
25 -9.4523 2.00000
26 -9.3364 2.00000
27 -9.1549 2.00000
28 -9.1205 2.00000
29 -8.7607 2.00000
30 -8.4761 2.00000
31 -8.3668 2.00000
32 -8.1427 2.00000
33 -7.7973 2.00000
34 -7.7930 2.00000
35 -7.6594 2.00000
36 -7.6372 2.00000
37 -7.5536 2.00000
38 -5.9678 2.00579
39 -5.7105 2.04933
40 -5.6875 2.01590
41 -5.6758 1.99098
42 -5.6078 1.72057
43 -5.5824 1.56133
44 -5.5677 1.45650
45 -5.5590 1.39083
46 -5.5498 1.31900
47 -5.5224 1.09367
48 -5.5203 1.07550
49 -5.5180 1.05620
50 -5.4973 0.88127
51 -5.4923 0.83942
52 -5.4685 0.64666
53 -5.4668 0.63292
54 -5.4529 0.52812
55 -5.4412 0.44460
56 -5.4376 0.42010
57 -5.4183 0.29890
58 -5.4124 0.26578
59 -5.4046 0.22402
60 -5.3898 0.15304
61 -5.2742 -0.07042
62 -3.3320 -0.00000
63 -2.5987 -0.00000
64 -2.1718 -0.00000
65 -1.9011 -0.00000
66 -1.8851 -0.00000
67 -0.7078 -0.00000
68 -0.4912 -0.00000
69 -0.3790 -0.00000
70 -0.2896 -0.00000
71 -0.2256 -0.00000
72 -0.1739 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
-25.995 -0.036 0.064 -0.064 -0.004 8.090 0.017 -0.031
-0.036 -25.963 -0.041 -0.052 0.063 0.017 8.074 0.020
0.064 -0.041 -26.022 -0.014 0.068 -0.031 0.020 8.103
-0.064 -0.052 -0.014 -26.075 -0.024 0.030 0.025 0.007
-0.004 0.063 0.068 -0.024 -25.990 0.002 -0.030 -0.033
8.090 0.017 -0.031 0.030 0.002 2.182 -0.005 0.012
0.017 8.074 0.020 0.025 -0.030 -0.005 2.188 -0.007
-0.031 0.020 8.103 0.007 -0.033 0.012 -0.007 2.176
0.030 0.025 0.007 8.128 0.012 -0.012 -0.011 -0.003
0.002 -0.030 -0.033 0.012 8.087 0.000 0.012 0.012
-0.003 -0.004 -0.001 0.001 -0.003 0.010 0.012 0.003
0.011 0.013 0.004 0.003 0.012 -0.018 -0.022 -0.005
-0.001 -0.002 -0.001 -0.000 -0.002 0.007 0.008 0.006
-0.000 0.002 -0.002 -0.002 -0.000 -0.002 -0.011 0.006
0.002 -0.000 0.001 -0.002 -0.002 -0.010 -0.002 -0.003
-0.002 -0.002 -0.002 0.000 -0.003 0.012 0.013 0.009
0.000 0.004 -0.003 -0.003 -0.000 -0.003 -0.018 0.010
0.004 0.000 0.001 -0.003 -0.003 -0.017 -0.003 -0.005
total augmentation occupancy for first ion, spin component: 1
2.003 0.002 0.001 -0.001 0.001 0.010 0.008 0.004 -0.004 0.005 -0.009 -0.010 0.062 -0.020 -0.014 -0.030
0.002 2.003 0.001 -0.001 0.002 0.008 0.012 0.002 -0.004 0.008 -0.011 -0.013 0.075 -0.030 -0.020 -0.037
0.001 0.001 2.001 0.000 0.000 0.004 0.002 0.005 0.000 0.003 -0.003 -0.003 0.029 -0.008 -0.018 -0.014
-0.001 -0.001 0.000 2.002 0.000 -0.004 -0.004 0.000 0.005 -0.000 0.003 -0.000 -0.021 0.017 0.012 0.009
0.001 0.002 0.000 0.000 2.002 0.005 0.008 0.003 -0.000 0.010 -0.008 -0.010 0.064 -0.033 -0.017 -0.032
0.010 0.008 0.004 -0.004 0.005 0.026 0.015 0.012 -0.013 0.009 -0.031 -0.010 0.183 -0.050 -0.160 -0.053
0.008 0.012 0.002 -0.004 0.008 0.015 0.033 0.001 -0.013 0.021 -0.040 -0.011 0.228 -0.194 -0.048 -0.066
0.004 0.002 0.005 0.000 0.003 0.012 0.001 0.016 0.003 0.015 -0.017 -0.004 0.136 0.055 -0.056 -0.031
-0.004 -0.004 0.000 0.005 -0.000 -0.013 -0.013 0.003 0.015 0.005 0.028 0.006 -0.049 0.096 0.101 0.022
0.005 0.008 0.003 -0.000 0.010 0.009 0.021 0.015 0.005 0.037 -0.032 -0.008 0.268 -0.061 0.018 -0.065
-0.009 -0.011 -0.003 0.003 -0.008 -0.031 -0.040 -0.017 0.028 -0.032 2.004 0.014 -0.201 0.120 0.113 0.151
-0.010 -0.013 -0.003 -0.000 -0.010 -0.010 -0.011 -0.004 0.006 -0.008 0.014 0.006 -0.100 0.054 0.045 0.032
0.062 0.075 0.029 -0.021 0.064 0.183 0.228 0.136 -0.049 0.268 -0.201 -0.100 2.597 -0.857 -0.691 -0.659
-0.020 -0.030 -0.008 0.017 -0.033 -0.050 -0.194 0.055 0.096 -0.061 0.120 0.054 -0.857 1.417 0.161 0.264
-0.014 -0.020 -0.018 0.012 -0.017 -0.160 -0.048 -0.056 0.101 0.018 0.113 0.045 -0.691 0.161 1.177 0.209
-0.030 -0.037 -0.014 0.009 -0.032 -0.053 -0.066 -0.031 0.022 -0.065 0.151 0.032 -0.659 0.264 0.209 0.199
0.009 0.012 0.005 -0.007 0.016 0.028 0.045 -0.002 -0.028 0.015 -0.082 -0.019 0.264 -0.283 -0.143 -0.097
0.004 0.009 0.008 -0.005 0.009 0.037 0.027 0.007 -0.029 0.003 -0.072 -0.016 0.209 -0.143 -0.243 -0.080
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 145.81657 -349.58719 518.95001 133.27158 -83.96218 118.43331
Hartree 1477.23773 981.71691 1942.71146 23.26754 -69.39926 -74.51921
E(xc) -359.51793 -359.20023 -360.07163 0.68013 -0.38102 1.18889
Local -2672.26256 -1705.78219 -3535.04990 -113.77948 153.03375 -7.28665
n-local -48.24101 -30.77699 -35.37798 -6.45478 -8.15565 -5.84950
augment 188.75924 188.15348 189.31247 -0.05218 0.43709 -0.46539
Kinetic 1267.45686 1245.92040 1261.98828 -36.33620 12.28692 -25.02924
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 11.3567627 -17.4479358 -5.4294280 0.5966108 3.8596413 6.4722117
in kB 5.3912734 -8.2828703 -2.5774537 0.2832226 1.8322459 3.0724832
external PRESSURE = -1.8230169 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.527E+02 -.255E+03 0.969E+02 -.542E+02 0.259E+03 -.990E+02 0.852E+00 -.370E+01 0.140E+01 0.448E-02 -.488E-02 0.397E-01
-.307E+02 0.517E+02 -.265E+02 0.313E+02 -.506E+02 0.269E+02 -.785E+00 -.158E+01 -.690E+00 -.999E-03 -.162E-01 0.208E-01
0.149E+02 0.605E+01 -.477E+01 -.169E+02 -.102E+02 0.698E+01 0.202E+01 0.412E+01 -.217E+01 -.228E-02 0.337E-02 -.241E-02
0.461E+01 0.135E+02 -.160E+02 -.463E+01 -.142E+02 0.185E+02 0.517E-01 0.642E+00 -.236E+01 0.427E-02 0.544E-03 0.594E-03
-.493E+01 -.344E+02 0.541E+01 0.509E+01 0.345E+02 -.535E+01 -.462E-01 -.109E+00 0.188E-01 0.477E-03 -.526E-03 0.437E-03
-.181E+02 0.415E+02 0.147E+02 0.220E+02 -.462E+02 -.174E+02 -.334E+01 0.418E+01 0.229E+01 0.443E-02 0.283E-03 0.125E-02
-.408E+01 -.335E+01 -.359E+01 0.412E+01 0.338E+01 0.344E+01 0.980E-02 0.328E-01 -.258E-01 -.721E-03 -.538E-03 -.192E-02
0.638E+01 -.121E+00 0.168E+02 -.666E+01 0.140E+01 -.189E+02 0.311E+00 -.128E+01 0.205E+01 0.383E-02 0.660E-03 -.899E-03
0.332E+02 -.105E+02 0.843E+01 -.381E+02 0.121E+02 -.966E+01 0.489E+01 -.162E+01 0.127E+01 -.115E-02 0.135E-02 0.353E-03
0.160E+02 0.565E+02 0.152E+01 -.182E+02 -.622E+02 -.124E+01 0.213E+01 0.565E+01 -.210E+00 -.278E-03 -.569E-03 -.349E-02
-.163E+02 0.223E+02 -.951E+01 0.192E+02 -.237E+02 0.120E+02 -.345E+01 0.157E+01 -.292E+01 0.521E-03 -.498E-02 0.400E-02
0.679E+01 0.817E+01 0.301E+01 -.664E+01 -.807E+01 -.281E+01 0.275E-01 -.374E-02 0.268E-01 0.139E-02 0.107E-02 0.362E-02
0.564E+01 0.137E+02 0.111E+02 -.103E+02 -.153E+02 -.123E+02 0.469E+01 0.152E+01 0.113E+01 0.417E-02 -.489E-02 -.485E-02
0.230E+01 0.117E+02 0.289E+01 -.202E+01 -.123E+02 -.304E+01 -.353E+00 0.631E+00 0.257E+00 0.406E-02 0.932E-03 -.125E-03
0.311E+01 0.192E+01 -.518E+01 -.470E+01 -.606E+01 0.632E+01 0.171E+01 0.446E+01 -.124E+01 0.913E-04 0.104E-02 -.298E-02
0.107E+02 0.571E+01 -.710E+01 -.129E+02 -.948E+01 0.894E+01 0.224E+01 0.393E+01 -.192E+01 -.967E-04 -.158E-02 -.929E-03
-.115E+01 -.470E+01 -.581E+00 0.115E+01 0.468E+01 0.577E+00 0.210E-02 0.102E-01 0.444E-02 -.149E-02 -.211E-03 -.228E-02
0.670E+01 -.597E+01 0.394E+01 -.658E+01 0.587E+01 -.395E+01 -.455E-02 0.954E-02 0.503E-02 -.198E-02 0.127E-02 0.268E-02
-.103E+02 -.304E+02 0.652E+01 0.119E+02 0.346E+02 -.771E+01 -.170E+01 -.437E+01 0.130E+01 -.124E-03 0.107E-02 -.267E-02
-.331E+02 0.210E-01 -.238E+00 0.378E+02 0.156E+01 0.138E+01 -.458E+01 -.159E+01 -.125E+01 0.513E-02 -.292E-02 -.282E-02
-.523E+02 -.135E+02 -.440E+02 0.558E+02 0.156E+02 0.468E+02 -.293E+01 -.268E+01 -.226E+01 -.320E-02 -.219E-02 -.896E-03
0.147E+02 0.889E+01 0.137E+02 -.176E+02 -.749E+01 -.160E+02 0.343E+01 -.168E+01 0.278E+01 0.357E-03 -.550E-02 0.137E-02
-.752E+01 -.259E+02 0.761E+01 0.967E+01 0.297E+02 -.948E+01 -.224E+01 -.398E+01 0.195E+01 0.405E-05 -.272E-02 -.122E-02
0.185E+01 0.147E+02 -.570E+02 -.155E+01 -.159E+02 0.632E+02 0.278E+00 0.202E+01 -.561E+01 0.121E-02 0.113E-02 -.235E-02
-.788E+01 -.126E+02 -.873E+01 0.777E+01 0.126E+02 0.873E+01 -.638E-01 -.261E-01 0.122E-01 0.798E-03 -.378E-03 -.249E-02
-.289E+01 -.270E+02 0.110E+02 0.497E+01 0.312E+02 -.132E+02 -.207E+01 -.407E+01 0.213E+01 -.956E-03 0.253E-02 -.198E-02
0.173E+01 0.781E+01 0.132E+01 -.166E+01 -.725E+01 -.109E+01 0.746E-02 -.226E-01 0.636E-03 0.921E-03 0.748E-02 0.577E-02
-.827E+00 -.324E+01 -.790E+00 0.816E+00 0.328E+01 0.723E+00 -.127E-01 0.714E-02 -.150E-01 0.148E-02 -.300E-02 0.541E-02
-.681E+02 -.114E+03 0.337E+02 0.775E+02 0.138E+03 -.366E+02 -.136E+02 -.350E+02 0.426E+01 -.132E-02 0.866E-04 -.190E-01
0.111E+03 0.762E+02 0.126E+03 -.125E+03 -.911E+02 -.158E+03 0.153E+02 0.159E+02 0.319E+02 0.618E-02 0.314E-02 -.101E-01
0.276E+03 0.376E+02 0.116E+03 -.347E+03 -.606E+02 -.142E+03 0.444E+02 0.145E+02 0.163E+02 0.960E-02 -.164E-02 0.371E-03
-.248E+03 -.123E+03 -.885E+02 0.317E+03 0.143E+03 0.114E+03 -.416E+02 -.111E+02 -.160E+02 0.594E-02 -.678E-04 -.152E-02
0.180E+02 0.653E+02 -.133E+01 -.281E+02 -.530E+02 0.954E+01 0.972E+01 -.126E+02 -.807E+01 0.133E-01 -.433E-02 -.536E-03
0.299E+02 0.129E+03 -.329E-01 -.276E+02 -.123E+03 -.450E+00 0.187E+01 0.484E+01 -.888E+00 -.121E-02 -.155E-02 -.154E-01
0.111E+03 -.519E+00 0.631E+02 -.116E+03 0.779E+00 -.664E+02 0.799E+01 -.123E+00 0.564E+01 -.331E-01 -.557E-02 -.364E-02
-.628E+02 0.160E+03 -.726E+02 0.583E+02 -.171E+03 0.696E+02 0.459E+01 0.111E+02 0.328E+01 0.641E-03 0.279E-02 0.852E-02
-.242E+02 0.153E+02 -.138E+02 0.401E+02 -.207E+02 0.176E+02 -.159E+02 0.542E+01 -.391E+01 0.132E-02 0.523E-02 0.462E-02
-.915E+02 0.137E+01 -.646E+02 0.960E+02 -.824E+00 0.680E+02 -.781E+01 -.564E+00 -.548E+01 0.303E-01 -.135E-01 0.485E-01
-.492E+02 -.813E+02 -.143E+03 0.514E+02 0.842E+02 0.145E+03 -.327E+01 -.467E+01 -.340E+01 0.578E-02 0.248E-02 -.919E-02
0.436E+01 0.721E+01 0.413E+01 -.441E+01 -.712E+01 -.428E+01 0.720E-01 -.137E+00 0.224E+00 0.108E-02 -.984E-03 0.229E-02
-----------------------------------------------------------------------------------------------
-.297E+01 0.104E+02 -.199E+02 0.143E-12 -.799E-13 -.111E-12 0.291E+01 -.103E+02 0.198E+02 0.629E-01 -.423E-01 0.567E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.73600 7.41664 7.85737 -0.699496 0.401955 -0.611902
-9.01303 -0.08961 24.08177 -0.150514 -0.471800 -0.316728
3.38084 4.90763 3.56170 -0.004566 -0.041768 0.047120
2.42933 13.32535 3.60332 0.034450 -0.088741 0.047328
2.21730 6.16931 10.27746 0.113612 -0.067891 0.073401
2.51545 0.72366 9.94038 0.493274 -0.505271 -0.435039
7.19486 4.80403 12.42332 0.049863 0.062792 -0.175845
2.34212 14.05191 1.94083 0.035549 -0.006502 -0.133536
11.22143 3.71181 3.66294 -0.030890 0.017698 0.045748
5.43785 15.37423 0.67752 -0.007960 -0.041190 0.068226
5.61981 14.39810 4.79400 -0.528013 0.189610 -0.418786
-0.33708 15.43665 7.33046 0.176388 0.098863 0.222867
6.46079 1.62549 4.06075 0.064617 0.003574 -0.045398
2.44623 13.58252 2.71994 -0.070551 0.101888 0.107336
6.43640 5.07418 1.49903 0.130746 0.316437 -0.104066
12.39180 5.84402 1.77984 0.087462 0.159083 -0.079775
7.08708 9.24811 14.65432 0.000540 -0.010114 -0.001606
1.12165 4.65763 6.19958 0.111524 -0.087486 -0.009344
6.70233 5.75996 1.30038 -0.123034 -0.257227 0.114564
7.15254 1.85793 4.23788 0.154706 -0.016518 -0.109764
9.12061 6.50706 9.22173 0.539813 -0.556421 0.560828
5.06094 14.66164 4.33035 0.473498 -0.282067 0.418150
12.73486 6.45041 1.48240 -0.086077 -0.173040 0.084736
14.50861 3.18442 0.36114 0.576001 0.823934 0.590274
1.97041 4.75489 14.24953 -0.169165 -0.081489 0.008715
3.68480 5.51510 3.24408 0.011025 0.048691 -0.054612
5.62720 12.07683 7.86483 0.081311 0.540091 0.238416
13.96205 9.34676 6.37164 -0.021473 0.042807 -0.076888
6.29796 2.61868 0.49073 -4.146132 -10.724341 1.293801
14.09325 -11.92222 -16.67374 0.627893 1.036090 0.103588
0.96838 19.02674 40.49128 -26.926135 -8.486586 -9.837883
46.86171 -40.68396 25.82078 26.672143 9.229590 9.738932
1.87957 1.52273 10.37856 -0.440063 -0.267308 0.138941
5.82033 1.38503 0.63583 4.163436 10.726407 -1.386449
4.51112 2.64967 5.50708 3.003557 0.131941 2.304921
8.42314 5.75261 8.70486 0.083182 0.104004 0.241025
12.26987 3.36208 3.93488 0.030826 -0.014925 -0.046911
35.63452 2.64888 -8.72329 -3.314740 -0.029211 -2.010059
14.53336 3.50778 14.33352 -1.022112 -1.778393 -0.672189
-47.04051 56.80805 -12.31500 0.025503 -0.047164 0.077866
-----------------------------------------------------------------------------------
total drift: 0.000232 -0.000125 -0.006692
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -126.7072124420 eV
energy without entropy= -126.0085306835 energy(sigma->0) = -126.47431852
d Force =-0.1309832E+01[-0.267E+01, 0.528E-01] d Energy =-0.1227279E+01-0.826E-01
d Force =-0.8176507E+01[-0.112E+02,-0.518E+01] d Ewald =-0.8084123E+01-0.924E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.101E+03 g(Stress)= 0.000E+00
retain information from N= 7 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 103.9344
eigenvalue spectrum of G is495.7954 86.7759 86.7759 0.3017 0.3017 32.7603 24.8300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.8046654E+03 (-0.1705773E+03)
number of electron 97.9999992 magnetization
augmentation part 10.4677755 magnetization
free energy = 0.677958220037E+03 energy without entropy= 0.678543679686E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 2) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.3729421E+02 (-0.3640002E+02)
number of electron 97.9999981 magnetization
augmentation part 9.7535705 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1331
2.1331
free energy = 0.640664013196E+03 energy without entropy= 0.640771469088E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 3) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.2507316E+03 (-0.2273629E+03)
number of electron 98.0000001 magnetization
augmentation part 11.9294334 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3013
2.0098 0.5927
free energy = 0.389932412758E+03 energy without entropy= 0.389885487842E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 4) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1970280E+03 (-0.3531351E+02)
number of electron 97.9999986 magnetization
augmentation part 11.1990857 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1072
2.0828 0.6194 0.6194
free energy = 0.586960458536E+03 energy without entropy= 0.586990719825E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 5) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.2654435E+02 (-0.1231264E+02)
number of electron 97.9999990 magnetization
augmentation part 11.0028014 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9101
1.9620 0.7001 0.7001 0.2781
free energy = 0.613504812040E+03 energy without entropy= 0.613440705872E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 6) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.2532871E+02 (-0.8993211E+01)
number of electron 97.9999989 magnetization
augmentation part 10.9134446 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8270
1.9826 0.7716 0.7716 0.3796 0.2298
free energy = 0.638833521915E+03 energy without entropy= 0.638990543518E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 7) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.8179088E+01 (-0.7610588E+01)
number of electron 97.9999984 magnetization
augmentation part 10.7298349 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7375
1.9852 0.7942 0.7942 0.4063 0.2965 0.1487
free energy = 0.647012609646E+03 energy without entropy= 0.647215447156E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 8) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.5875208E+01 (-0.1291977E+01)
number of electron 97.9999982 magnetization
augmentation part 10.7419696 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6918
1.8827 0.9097 0.9097 0.5572 0.2197 0.1819 0.1819
free energy = 0.652887817151E+03 energy without entropy= 0.653130297445E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 9) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.2653705E+01 (-0.1305389E+01)
number of electron 97.9999989 magnetization
augmentation part 10.7172451 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6531
1.9615 0.9285 0.9285 0.4516 0.4516 0.1918 0.1918 0.1192
free energy = 0.655541522577E+03 energy without entropy= 0.655649965569E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 10) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1149676E+01 (-0.1059212E+01)
number of electron 97.9999982 magnetization
augmentation part 9.6262884 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5715
1.9260 0.7992 0.7992 0.4744 0.4744 0.2079 0.2079 0.1274 0.1274
free energy = 0.654391846838E+03 energy without entropy= 0.654425831845E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 11) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1697514E+01 (-0.8713681E+01)
number of electron 97.9999985 magnetization
augmentation part 10.6807339 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6243
1.9999 1.0758 1.0758 0.6249 0.6249 0.2622 0.1468 0.1468 0.1688 0.1169
free energy = 0.656089360693E+03 energy without entropy= 0.656278983361E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 12) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.3343581E+01 (-0.5245779E+00)
number of electron 97.9999985 magnetization
augmentation part 10.6769582 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5844
1.9344 1.1359 1.1359 0.6428 0.6428 0.2766 0.1503 0.1503 0.1356 0.1356
0.0883
free energy = 0.659432941425E+03 energy without entropy= 0.659793026272E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 13) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.6112033E+00 (-0.5243818E+00)
number of electron 97.9999983 magnetization
augmentation part 9.9003494 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5344
1.8904 1.0440 1.0440 0.6088 0.4900 0.4900 0.1982 0.1982 0.1170 0.1170
0.1078 0.1078
free energy = 0.660044144751E+03 energy without entropy= 0.660447694056E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 14) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.3307771E+01 (-0.3026218E+01)
number of electron 97.9999984 magnetization
augmentation part 10.6709430 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5223
1.9366 1.1189 1.1189 0.6837 0.4637 0.4637 0.2072 0.2072 0.1156 0.1156
0.1571 0.1010 0.1010
free energy = 0.656736373292E+03 energy without entropy= 0.656855426716E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 15) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1135566E+01 (-0.5772204E+00)
number of electron 97.9999992 magnetization
augmentation part 11.0452196 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5199
1.9800 1.1907 1.1907 0.6352 0.6352 0.3530 0.3530 0.2023 0.2023 0.1267
0.1267 0.1084 0.1084 0.0661
free energy = 0.655600807001E+03 energy without entropy= 0.655652109827E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 16) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.2715358E+01 (-0.2579864E+00)
number of electron 97.9999986 magnetization
augmentation part 10.8069928 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5067
2.0216 1.1968 1.1968 0.6958 0.6958 0.4037 0.4037 0.1961 0.1961 0.1252
0.1252 0.1035 0.1035 0.0813 0.0554
free energy = 0.658316165182E+03 energy without entropy= 0.658743804477E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 17) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1142699E+01 (-0.2462486E+00)
number of electron 97.9999982 magnetization
augmentation part 10.6473573 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4830
2.0255 1.1976 1.1976 0.6998 0.6998 0.4253 0.4253 0.1974 0.1974 0.1246
0.1246 0.1022 0.0878 0.0878 0.0674 0.0674
free energy = 0.659458863697E+03 energy without entropy= 0.659899403016E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 18) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.8361893E-01 (-0.5185677E-01)
number of electron 97.9999983 magnetization
augmentation part 10.6129036 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4857
2.0286 1.2247 1.2247 0.7394 0.7394 0.4889 0.4889 0.2134 0.2134 0.1542
0.1542 0.1226 0.1226 0.1054 0.1054 0.0653 0.0653
free energy = 0.659542482628E+03 energy without entropy= 0.659884967848E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 19) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1398995E+00 (-0.1602957E+00)
number of electron 97.9999982 magnetization
augmentation part 10.6922455 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5331
2.3941 1.3823 1.3823 0.8914 0.8914 0.5821 0.5821 0.2652 0.1819 0.1819
0.1719 0.1228 0.1228 0.1074 0.1030 0.1030 0.0651 0.0651
free energy = 0.659402583150E+03 energy without entropy= 0.659890341856E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 20) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1112583E+01 (-0.4492792E+00)
number of electron 97.9999989 magnetization
augmentation part 10.7308416 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5132
2.3577 1.3850 1.3850 0.8872 0.8872 0.5934 0.5934 0.2871 0.2157 0.2157
0.1231 0.1231 0.1363 0.1363 0.1104 0.1104 0.0756 0.0639 0.0639
free energy = 0.660515166235E+03 energy without entropy= 0.660707463491E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 21) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.6154913E+00 (-0.1171816E+00)
number of electron 97.9999986 magnetization
augmentation part 10.5975844 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4894
2.3038 1.3891 1.3891 0.8866 0.8866 0.5975 0.5975 0.2923 0.2290 0.2290
0.1229 0.1229 0.1415 0.1415 0.1190 0.0971 0.0770 0.0639 0.0639 0.0378
free energy = 0.661130657518E+03 energy without entropy= 0.661656994607E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 22) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.8629790E-01 (-0.6842542E-01)
number of electron 97.9999986 magnetization
augmentation part 10.6172223 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5018
2.3568 1.3814 1.3814 0.9510 0.9510 0.6606 0.6606 0.5796 0.2823 0.1649
0.1649 0.1603 0.1224 0.1224 0.1281 0.0915 0.0915 0.0786 0.0786 0.0645
0.0645
free energy = 0.661044359619E+03 energy without entropy= 0.661440694382E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 23) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.6254760E+00 (-0.2594013E+00)
number of electron 97.9999986 magnetization
augmentation part 10.6763414 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4846
2.3372 1.3932 1.3932 0.9394 0.9394 0.6856 0.6856 0.5390 0.2965 0.1647
0.1647 0.1230 0.1230 0.1329 0.1329 0.1212 0.1212 0.1043 0.0752 0.0634
0.0634 0.0618
free energy = 0.660418883612E+03 energy without entropy= 0.660767702224E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 24) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.2748843E+00 (-0.3812341E-01)
number of electron 97.9999984 magnetization
augmentation part 10.6334205 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4830
2.4968 1.3723 1.3723 0.9371 0.9371 0.6873 0.6873 0.4523 0.2616 0.2616
0.2396 0.2396 0.1689 0.1689 0.1226 0.1226 0.1193 0.0958 0.0958 0.0698
0.0698 0.0649 0.0649
free energy = 0.660693767923E+03 energy without entropy= 0.661073050843E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 25) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.4847930E+00 (-0.9530323E-01)
number of electron 97.9999984 magnetization
augmentation part 10.5508141 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4652
2.5072 1.3684 1.3684 0.9540 0.9540 0.6699 0.6699 0.4845 0.2968 0.1359
0.1996 0.1996 0.1932 0.1692 0.1692 0.1227 0.1227 0.1176 0.0964 0.0964
0.0647 0.0647 0.0696 0.0696
free energy = 0.661178560897E+03 energy without entropy= 0.661484459008E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 26) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.3751440E-01 (-0.6106364E-03)
number of electron 97.9999984 magnetization
augmentation part 10.5504885 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4470
2.5075 1.3684 1.3684 0.9540 0.9540 0.6698 0.6698 0.4845 0.2967 0.1417
0.2000 0.2000 0.1935 0.1692 0.1692 0.1227 0.1227 0.1176 0.0964 0.0964
0.0696 0.0696 0.0647 0.0647 0.0030
free energy = 0.661216075296E+03 energy without entropy= 0.661522727001E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 27) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.4991769E-01 (-0.8299844E-03)
number of electron 97.9999984 magnetization
augmentation part 10.5605789 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4433
2.5224 1.3704 1.3704 0.9572 0.9572 0.6592 0.6592 0.4755 0.2226 0.2226
0.3063 0.1922 0.1900 0.1900 0.1715 0.1715 0.1227 0.1227 0.1177 0.0965
0.0965 0.0704 0.0704 0.0646 0.0646 0.0621
free energy = 0.661166157606E+03 energy without entropy= 0.661488505977E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 28) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.2149256E-01 (-0.1613115E-03)
number of electron 97.9999984 magnetization
augmentation part 10.5572284 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4655
2.5245 1.3773 1.3773 0.9560 0.9560 0.6321 0.6321 0.6544 0.6544 0.4919
0.2908 0.2908 0.1923 0.1923 0.1693 0.1693 0.1227 0.1227 0.1198 0.0965
0.0965 0.0910 0.0910 0.0645 0.0645 0.0696 0.0696
free energy = 0.661187650166E+03 energy without entropy= 0.661510577034E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 29) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.2992051E-02 (-0.1624112E-01)
number of electron 97.9999984 magnetization
augmentation part 10.5536841 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5145
2.5669 1.3571 1.3571 1.3617 1.3617 0.8970 0.8970 0.6420 0.6420 0.4646
0.4646 0.3330 0.3330 0.1859 0.1859 0.1676 0.1676 0.1227 0.1227 0.1224
0.0987 0.0987 0.0938 0.0938 0.0645 0.0645 0.0697 0.0697
free energy = 0.661190642217E+03 energy without entropy= 0.661559886888E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 30) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1895401E+00 (-0.7643865E-01)
number of electron 97.9999984 magnetization
augmentation part 10.5737565 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4962
2.5642 1.3266 1.3266 1.3628 1.3628 0.8982 0.8982 0.6432 0.6432 0.4651
0.4651 0.3341 0.3341 0.1858 0.1858 0.1676 0.1676 0.1227 0.1227 0.0387
0.1223 0.0987 0.0987 0.0938 0.0938 0.0645 0.0645 0.0697 0.0697
free energy = 0.661001102120E+03 energy without entropy= 0.661385765841E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 31) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.2223743E-01 (-0.3412146E-03)
number of electron 97.9999984 magnetization
augmentation part 10.5738649 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4852
2.5722 1.3410 1.3410 1.3666 1.3666 0.8985 0.8985 0.6397 0.6397 0.4691
0.4691 0.3356 0.3356 0.1857 0.1857 0.1677 0.1677 0.1227 0.1227 0.0770
0.0770 0.1223 0.0987 0.0987 0.0938 0.0938 0.0645 0.0645 0.0697 0.0697
free energy = 0.661023339546E+03 energy without entropy= 0.661407566650E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 32) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2198384E-01 (-0.1072809E-03)
number of electron 97.9999984 magnetization
augmentation part 10.5724717 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4913
2.5721 1.3284 1.3284 1.3610 1.3610 0.8995 0.8995 0.6389 0.6389 0.5057
0.5057 0.4576 0.3385 0.3385 0.1850 0.1850 0.1680 0.1680 0.1641 0.1641
0.1227 0.1227 0.1221 0.0986 0.0986 0.0939 0.0939 0.0645 0.0645 0.0697
0.0697
free energy = 0.661045323387E+03 energy without entropy= 0.661427914275E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 33) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2054976E-01 (-0.9318491E-04)
number of electron 97.9999984 magnetization
augmentation part 10.5741624 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5355
2.5727 1.5460 1.5460 1.3738 1.3738 0.9175 0.9175 0.8286 0.8286 0.6583
0.6583 0.5604 0.5604 0.3311 0.3311 0.2092 0.2092 0.1680 0.1680 0.1785
0.1785 0.1227 0.1227 0.1220 0.0986 0.0986 0.0940 0.0940 0.0645 0.0645
0.0697 0.0697
free energy = 0.661024773625E+03 energy without entropy= 0.661402204282E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 34) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.4650200E+00 (-0.2581772E-01)
number of electron 97.9999983 magnetization
augmentation part 10.5210698 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5185
2.5711 1.3281 1.3281 1.3743 1.3743 0.9210 0.9210 0.6645 0.6858 0.6858
0.6702 0.6702 0.5594 0.5594 0.3295 0.3295 0.2098 0.2098 0.1680 0.1680
0.1802 0.1802 0.1227 0.1227 0.1220 0.0986 0.0986 0.0940 0.0940 0.0645
0.0645 0.0697 0.0697
free energy = 0.661489793666E+03 energy without entropy= 0.661884797232E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 35) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2138774E-02 (-0.6812065E-03)
number of electron 97.9999983 magnetization
augmentation part 10.5230751 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5774
2.6561 2.0854 2.0854 1.4003 1.4003 1.0662 1.0662 0.9041 0.9041 0.5971
0.5971 0.5762 0.5762 0.4581 0.4581 0.3276 0.3276 0.2130 0.2130 0.1818
0.1818 0.1680 0.1680 0.1227 0.1227 0.1220 0.0986 0.0986 0.0940 0.0940
0.0645 0.0645 0.0697 0.0697
free energy = 0.661491932440E+03 energy without entropy= 0.661887554548E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 36) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2314861E+00 (-0.1477544E+00)
number of electron 97.9999987 magnetization
augmentation part 10.1998172 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5594
2.6472 2.0679 2.0679 1.3930 1.3930 1.0418 1.0418 0.9050 0.9050 0.5959
0.5959 0.5658 0.5658 0.4402 0.4402 0.3245 0.3245 0.2207 0.2074 0.1680
0.1680 0.1820 0.1820 0.1227 0.1227 0.1220 0.0986 0.0986 0.0940 0.0940
0.0645 0.0645 0.0697 0.0697 0.1148
free energy = 0.661723418572E+03 energy without entropy= 0.662266372807E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 37) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.9984122E-01 (-0.2002558E-01)
number of electron 97.9999985 magnetization
augmentation part 10.3366433 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5768
2.6279 2.0408 2.0408 1.3517 1.3517 1.2038 1.2038 0.9300 0.9300 0.7170
0.7170 0.6097 0.6097 0.4924 0.4327 0.4327 0.3373 0.3373 0.2688 0.2052
0.2052 0.1817 0.1817 0.1680 0.1680 0.1227 0.1227 0.1220 0.0986 0.0986
0.0940 0.0940 0.0645 0.0645 0.0697 0.0697
free energy = 0.661823259796E+03 energy without entropy= 0.662341546639E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 38) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.5709953E-01 (-0.2314436E-01)
number of electron 97.9999982 magnetization
augmentation part 10.3721889 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5620
2.5910 2.0210 2.0210 1.3541 1.3541 1.2238 1.2238 0.9316 0.9316 0.7076
0.7076 0.6176 0.6176 0.5222 0.3862 0.3862 0.3346 0.3346 0.2539 0.2020
0.2020 0.1680 0.1680 0.1814 0.1814 0.1227 0.1227 0.1494 0.1220 0.0986
0.0986 0.0940 0.0940 0.0645 0.0645 0.0697 0.0697
free energy = 0.661880359327E+03 energy without entropy= 0.662313323655E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 39) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.4863368E-01 (-0.3649345E-02)
number of electron 97.9999982 magnetization
augmentation part 10.4132299 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5740
2.5008 2.1650 2.1650 1.2550 1.2550 1.3138 1.3138 0.9656 0.9656 0.7045
0.7045 0.6260 0.6260 0.5837 0.4089 0.4089 0.3809 0.3809 0.3413 0.3413
0.2748 0.2048 0.2048 0.1680 0.1680 0.1817 0.1817 0.1227 0.1227 0.1220
0.0986 0.0986 0.0940 0.0940 0.0645 0.0645 0.0697 0.0697
free energy = 0.661928993003E+03 energy without entropy= 0.662374080415E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 40) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2606194E+00 (-0.8454396E-02)
number of electron 97.9999983 magnetization
augmentation part 10.3835529 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5604
2.4941 2.1703 2.1703 1.2510 1.2510 1.3146 1.3146 0.9659 0.9659 0.7033
0.7033 0.6270 0.6270 0.5999 0.4071 0.4071 0.3742 0.3742 0.3426 0.3426
0.2770 0.2049 0.2049 0.1817 0.1817 0.1680 0.1680 0.0419 0.1227 0.1227
0.1220 0.0986 0.0986 0.0940 0.0940 0.0645 0.0645 0.0697 0.0697
free energy = 0.662189612383E+03 energy without entropy= 0.662720292569E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 41) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.8657125E-02 (-0.7627169E-04)
number of electron 97.9999983 magnetization
augmentation part 10.3839782 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5518
2.4904 2.1708 2.1708 1.2460 1.2460 1.3204 1.3204 0.9656 0.9656 0.7031
0.7031 0.6266 0.6266 0.6076 0.4008 0.4008 0.3697 0.3697 0.3432 0.3432
0.2782 0.1371 0.1371 0.2050 0.2050 0.1680 0.1680 0.1817 0.1817 0.1227
0.1227 0.1220 0.0986 0.0986 0.0940 0.0940 0.0645 0.0645 0.0697 0.0697
free energy = 0.662180955258E+03 energy without entropy= 0.662715830720E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 42) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.5765640E-02 (-0.1897791E-03)
number of electron 97.9999983 magnetization
augmentation part 10.4001097 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5574
2.4804 2.1630 2.1630 1.2496 1.2496 1.3077 1.3077 0.9679 0.9679 0.6838
0.6838 0.6287 0.6287 0.6267 0.3925 0.4609 0.4609 0.3704 0.3704 0.3379
0.3379 0.3020 0.3020 0.2785 0.2053 0.2053 0.1680 0.1680 0.1817 0.1817
0.1227 0.1227 0.1220 0.0986 0.0986 0.0940 0.0940 0.0645 0.0645 0.0697
0.0697
free energy = 0.662186720897E+03 energy without entropy= 0.662725367700E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 43) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.3196162E-02 (-0.1572569E-04)
number of electron 97.9999983 magnetization
augmentation part 10.3959471 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5693
2.4921 2.1420 2.1420 1.2951 1.2951 1.3031 1.3031 0.9799 0.9799 0.6478
0.6478 0.7169 0.7169 0.6155 0.6155 0.6067 0.4323 0.4323 0.4492 0.4492
0.3370 0.3370 0.2848 0.2848 0.2753 0.2055 0.2055 0.1680 0.1680 0.1817
0.1817 0.1227 0.1227 0.1220 0.0986 0.0986 0.0940 0.0940 0.0645 0.0645
0.0697 0.0697
free energy = 0.662183524736E+03 energy without entropy= 0.662722747057E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 44) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.5555173E-01 (-0.1364804E-02)
number of electron 97.9999983 magnetization
augmentation part 10.4039373 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5766
2.4790 2.1395 2.1395 1.3902 1.3902 1.2668 1.2668 0.9921 0.9921 0.8042
0.8042 0.7381 0.7381 0.6211 0.6211 0.6092 0.4695 0.4695 0.4461 0.4461
0.3309 0.3309 0.3005 0.3005 0.3051 0.2721 0.2056 0.2056 0.1680 0.1680
0.1817 0.1817 0.1227 0.1227 0.1220 0.0986 0.0986 0.0940 0.0940 0.0645
0.0645 0.0697 0.0697
free energy = 0.662127973002E+03 energy without entropy= 0.662617796915E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 45) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.9045412E-01 (-0.4699395E-02)
number of electron 97.9999983 magnetization
augmentation part 10.3875161 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5901
2.5547 1.9420 1.9420 1.7336 1.7336 1.1722 1.1722 1.0172 1.0172 0.8325
0.8325 0.8348 0.8348 0.6260 0.6260 0.6280 0.6178 0.6178 0.4126 0.4126
0.3792 0.3792 0.3371 0.3371 0.2835 0.2835 0.2741 0.2055 0.2055 0.1680
0.1680 0.1817 0.1817 0.1227 0.1227 0.1220 0.0986 0.0986 0.0940 0.0940
0.0645 0.0645 0.0697 0.0697
free energy = 0.662218427124E+03 energy without entropy= 0.662818554776E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 46) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2990776E-01 (-0.5377598E-02)
number of electron 97.9999984 magnetization
augmentation part 10.4515428 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5836
3.1042 2.3617 1.8261 1.8261 1.0902 1.0902 0.7936 0.7936 1.0091 1.0091
0.7798 0.7798 0.7903 0.7903 0.4233 0.4233 0.4533 0.4209 0.4209 0.3648
0.2865 0.2865 0.2970 0.2103 0.2103 0.1213 0.1213 0.1520 0.1520 0.1469
0.1314 0.1314 0.0415 0.0727 0.0727 0.0605 0.0605 0.0723 0.0751 0.0891
free energy = 0.662248334882E+03 energy without entropy= 0.662881173004E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 47) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1082353E+00 (-0.6489132E-01)
number of electron 97.9999986 magnetization
augmentation part 10.4515878 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5819
3.0196 2.5882 1.7476 1.7476 1.1869 1.0641 1.0641 0.7369 0.7369 0.8640
0.8078 0.8078 0.6755 0.6755 0.6247 0.6247 0.5319 0.4403 0.4403 0.3053
0.3053 0.3761 0.3388 0.2370 0.2370 0.1834 0.1834 0.1004 0.1004 0.1418
0.1418 0.1505 0.1298 0.0301 0.0936 0.0534 0.0764 0.0764 0.0649 0.0724
0.0750
free energy = 0.662140099539E+03 energy without entropy= 0.662828825880E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 48) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1042665E+00 (-0.3152134E-01)
number of electron 97.9999986 magnetization
augmentation part 10.3871948 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5833
3.5216 2.3383 1.6078 1.6078 1.1469 1.1469 1.2070 0.8395 0.8395 0.7903
0.7903 0.7098 0.7098 0.8053 0.5668 0.5668 0.5811 0.4421 0.4421 0.3689
0.3689 0.3659 0.3517 0.2934 0.2384 0.2384 0.1137 0.1137 0.1529 0.1529
0.1508 0.1327 0.1327 0.0314 0.1275 0.0748 0.0748 0.0555 0.0657 0.0738
0.0738 0.0876
free energy = 0.662244366084E+03 energy without entropy= 0.662951888589E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 49) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.5797125E-02 (-0.3331212E-02)
number of electron 97.9999986 magnetization
augmentation part 10.3153947 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5798
3.5132 2.3463 1.6336 1.6336 1.1404 1.1404 1.1562 0.8376 0.8376 0.9112
0.8164 0.8164 0.7193 0.7193 0.5818 0.5407 0.5407 0.4326 0.4326 0.4110
0.4110 0.3755 0.3464 0.2628 0.2628 0.2894 0.1638 0.1638 0.1674 0.1674
0.1361 0.1361 0.1382 0.1337 0.0373 0.1035 0.0533 0.0533 0.0740 0.0740
0.0709 0.0709 0.0797
free energy = 0.662250163209E+03 energy without entropy= 0.662947511038E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 50) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1230572E-01 (-0.2690112E-01)
number of electron 97.9999984 magnetization
augmentation part 10.5132462 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6083
3.5363 2.2762 1.8962 1.8962 1.2540 1.2540 0.7819 0.7819 0.9406 0.9406
0.8931 0.8931 0.7757 0.7757 0.7812 0.7812 0.4390 0.4390 0.4439 0.4439
0.4680 0.4680 0.4339 0.3009 0.3009 0.3634 0.3206 0.2132 0.2132 0.1369
0.1369 0.1397 0.1397 0.1459 0.1302 0.0328 0.1106 0.0674 0.0674 0.0618
0.0618 0.0724 0.0724 0.0817
free energy = 0.662262468934E+03 energy without entropy= 0.662927503407E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 51) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1916595E-01 (-0.2728565E-01)
number of electron 97.9999984 magnetization
augmentation part 10.3886593 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6241
3.7496 2.2091 2.2091 2.1209 1.3165 1.3165 1.1765 0.7910 0.7910 0.9585
0.9585 0.6877 0.6877 0.7111 0.6138 0.3855 0.3855 0.4220 0.4220 0.4213
0.3259 0.3259 0.2857 0.2857 0.2629 0.1201 0.1201 0.0209 0.0274 0.1166
0.0867 0.0867 0.0941 0.0515 0.0637 0.0637 0.0721 0.0721 0.0777 0.0724
free energy = 0.662243302987E+03 energy without entropy= 0.662875040099E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 52) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.3022922E-02 (-0.5670813E-02)
number of electron 97.9999984 magnetization
augmentation part 10.4013319 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6434
4.1746 2.2732 2.2732 2.0845 1.4532 1.1937 1.1937 1.1379 0.7810 0.7810
0.9538 0.9538 0.6354 0.6354 0.6679 0.3762 0.3762 0.4037 0.4037 0.4495
0.4495 0.3703 0.3703 0.3018 0.3018 0.2188 0.1263 0.1263 0.0215 0.0293
0.1162 0.0867 0.0867 0.0980 0.0513 0.0639 0.0639 0.0738 0.0738 0.0770
0.0699
free energy = 0.662246325909E+03 energy without entropy= 0.662907685787E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 53) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.7175598E-03 (-0.4532184E-03)
number of electron 97.9999984 magnetization
augmentation part 10.3876744 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6673
4.6071 2.3210 2.3210 2.1789 1.7112 1.2080 1.2080 0.8057 0.8057 0.8956
0.8956 0.9739 0.7613 0.7613 0.6179 0.6179 0.5833 0.4299 0.4299 0.3735
0.3735 0.4279 0.3445 0.3445 0.3396 0.3396 0.1711 0.1363 0.1363 0.0218
0.0292 0.1160 0.1001 0.0851 0.0851 0.0509 0.0621 0.0621 0.0737 0.0737
0.0766 0.0687
free energy = 0.662247043469E+03 energy without entropy= 0.662907495703E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 54) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.1076826E-02 (-0.2441105E-02)
number of electron 97.9999984 magnetization
augmentation part 10.3910777 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6675
4.7658 2.3967 2.3967 2.3117 1.4088 1.2225 1.2225 0.7943 0.7943 0.8668
0.8668 0.9265 0.9265 0.9259 0.6101 0.6101 0.4484 0.4484 0.5249 0.5249
0.3406 0.3406 0.3804 0.3804 0.3151 0.3151 0.3052 0.1762 0.1334 0.1334
0.1167 0.0250 0.0799 0.0799 0.0298 0.0411 0.0982 0.0639 0.0639 0.0737
0.0737 0.0743 0.0699
free energy = 0.662245966642E+03 energy without entropy= 0.662883215789E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 55) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.1263485E-02 (-0.6255106E-03)
number of electron 97.9999984 magnetization
augmentation part 10.4038886 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6897
4.9966 2.4041 2.4041 2.3023 1.6178 1.2482 1.2482 1.1957 1.1957 0.8413
0.8413 0.8737 0.8737 0.7411 0.6338 0.6338 0.4935 0.4935 0.3845 0.3845
0.5573 0.4798 0.4798 0.3232 0.3232 0.3563 0.3563 0.3512 0.1833 0.1175
0.1175 0.0191 0.0291 0.1170 0.0433 0.0824 0.0824 0.0984 0.0638 0.0638
0.0716 0.0716 0.0809 0.0720
free energy = 0.662244703157E+03 energy without entropy= 0.662884421293E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 56) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.8165864E-02 (-0.1474448E-02)
number of electron 97.9999984 magnetization
augmentation part 10.4041320 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6162
4.3346 1.7995 1.7995 1.5609 1.2529 1.2529 1.3251 0.8834 0.8834 0.9894
0.9894 0.6083 0.6083 0.6970 0.6970 0.5298 0.5298 0.5201 0.3695 0.3695
0.4146 0.3839 0.3312 0.3312 0.1072 0.1072 0.1339 0.1124 0.0969 0.0969
0.0785 0.0785 0.0799 0.0234 0.0399 0.0399 0.0639 0.0639 0.0310 0.0348
free energy = 0.662236537294E+03 energy without entropy= 0.662892622617E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 57) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.6031030E-02 (-0.1393832E-02)
number of electron 97.9999984 magnetization
augmentation part 10.4063446 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6247
4.3301 2.0753 2.0753 1.5707 1.3207 1.3207 1.2035 1.2035 1.0941 0.6068
0.5927 0.6729 0.6729 0.7429 0.7429 0.5321 0.5321 0.4944 0.4944 0.3377
0.3377 0.3995 0.3995 0.3345 0.3345 0.0929 0.0929 0.1378 0.0983 0.0983
0.1140 0.0232 0.0290 0.0343 0.0517 0.0517 0.0799 0.0799 0.0597 0.0714
0.0756
free energy = 0.662242568324E+03 energy without entropy= 0.662877478030E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 58) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.1786592E-02 (-0.2056204E-03)
number of electron 97.9999984 magnetization
augmentation part 10.4144734 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6460
4.1558 1.9377 1.9377 1.5876 1.5876 1.4967 1.2546 1.2546 0.7463 0.7463
1.2428 0.5969 0.5969 0.7282 0.7282 0.8087 0.3845 0.3845 0.6615 0.5219
0.5219 0.5335 0.3638 0.3638 0.3970 0.3970 0.1346 0.1184 0.1184 0.0874
0.0874 0.1076 0.0230 0.0297 0.0438 0.0438 0.0383 0.0789 0.0789 0.0594
0.0713 0.0750
free energy = 0.662240781732E+03 energy without entropy= 0.662881996503E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 59) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.4447544E-03 (-0.3671192E-04)
number of electron 97.9999984 magnetization
augmentation part 10.4105566 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6656
4.2406 2.0750 2.0750 1.7299 1.7299 1.4610 0.8083 0.8083 1.1325 1.1325
1.2422 0.7335 0.7335 0.7505 0.7505 0.8483 0.8483 0.8151 0.5103 0.5103
0.5045 0.3974 0.3974 0.3420 0.3420 0.1853 0.1853 0.1573 0.1573 0.1472
0.1149 0.1149 0.0175 0.1018 0.0287 0.0380 0.0405 0.0567 0.0567 0.0834
0.0711 0.0711 0.0746
free energy = 0.662240336977E+03 energy without entropy= 0.662879115331E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 60) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2843568E-03 (-0.7385142E-04)
number of electron 97.9999984 magnetization
augmentation part 10.4186223 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6831
4.4449 2.4071 2.0440 2.0440 1.5332 1.5332 1.0861 1.0861 1.1761 1.1148
1.1148 0.5769 0.5769 0.7035 0.7035 0.6654 0.6654 0.4156 0.4156 0.7453
0.5632 0.5632 0.5169 0.5169 0.4105 0.4105 0.3950 0.3950 0.1972 0.1270
0.1270 0.0578 0.0578 0.0234 0.0289 0.0289 0.1070 0.0395 0.0837 0.0837
0.0673 0.0673 0.0743 0.0608
free energy = 0.662240052620E+03 energy without entropy= 0.662879076075E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 61) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1148755E-03 (-0.3971594E-04)
number of electron 97.9999984 magnetization
augmentation part 10.4163721 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6685
2.8951 2.8951 2.6469 2.6469 1.2640 1.2640 1.1502 1.1502 1.1238 1.1238
0.7156 0.7156 0.7770 0.5118 0.5118 0.6064 0.6064 0.5047 0.5047 0.4586
0.4489 0.3291 0.2582 0.2582 0.2505 0.1788 0.1788 0.0581 0.0581 0.0983
0.0192 0.0853 0.0767 0.0767 0.0293 0.0374 0.0374 0.0488 0.0750 0.0631
free energy = 0.662239937745E+03 energy without entropy= 0.662877863483E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 62) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.9294781E-04 (-0.3111712E-04)
number of electron 97.9999984 magnetization
augmentation part 10.4206586 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7487
3.8708 3.8708 3.7825 1.8669 1.8669 1.3371 1.3371 0.8330 0.8330 1.1032
1.1032 0.7719 0.7719 0.7608 0.6981 0.6981 0.6759 0.6759 0.4769 0.4688
0.4688 0.3409 0.3409 0.2265 0.2265 0.2122 0.2122 0.0862 0.0862 0.0314
0.0314 0.0154 0.0999 0.0865 0.0865 0.0800 0.0800 0.0617 0.0458 0.0458
0.0293
free energy = 0.662239844797E+03 energy without entropy= 0.662874508931E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 63) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.7369841E-04 (-0.7222908E-05)
number of electron 97.9999984 magnetization
augmentation part 10.4193850 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7863
5.5780 3.4248 3.4248 2.1627 2.1627 1.3440 1.3440 0.8515 0.8515 1.1932
1.1932 0.9080 0.9080 0.8468 0.6745 0.6745 0.7256 0.4376 0.4376 0.4105
0.4105 0.4527 0.4262 0.4262 0.2712 0.2712 0.1697 0.1697 0.0470 0.0470
0.1087 0.1087 0.0191 0.0288 0.0356 0.0545 0.0545 0.0766 0.0766 0.0810
0.0724 0.0629
free energy = 0.662239918496E+03 energy without entropy= 0.662875676255E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 64) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.8500047E-04 (-0.1832643E-04)
number of electron 97.9999984 magnetization
augmentation part 10.4175972 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7820
5.5882 4.0291 2.2611 2.2611 1.8487 1.8487 1.3117 1.3117 0.9628 0.9628
1.2082 0.8046 0.8046 0.6219 0.6219 0.7716 0.7234 0.7234 0.6523 0.6523
0.4542 0.4253 0.4253 0.3336 0.3336 0.2296 0.2296 0.1934 0.0790 0.0790
0.1311 0.1311 0.0929 0.0929 0.0154 0.0801 0.0335 0.0335 0.0336 0.0428
0.0522 0.0641 0.0684
free energy = 0.662239833495E+03 energy without entropy= 0.662878962101E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 65) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.6086432E-04 (-0.6904971E-05)
number of electron 97.9999984 magnetization
augmentation part 10.4170910 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8261
6.4221 4.7140 2.2855 2.2855 1.9108 1.9108 1.4499 1.4499 0.8586 0.8586
1.3405 0.8172 0.8172 0.7585 0.7585 0.7227 0.7227 0.7012 0.7012 0.6242
0.6242 0.4371 0.4371 0.4204 0.3049 0.3049 0.2217 0.2217 0.2333 0.1199
0.1199 0.0855 0.0855 0.1052 0.0174 0.0421 0.0421 0.0299 0.0403 0.0833
0.0791 0.0659 0.0592 0.0592
free energy = 0.662239772631E+03 energy without entropy= 0.662877953180E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 66) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.2785969E-04 (-0.4288721E-05)
number of electron 97.9999984 magnetization
augmentation part 10.4169268 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8009
6.8787 3.7911 2.5433 1.8106 1.8106 1.3253 1.3253 1.2927 0.7389 0.7389
0.9248 0.9248 0.6966 0.6966 0.8454 0.6796 0.6796 0.6261 0.6261 0.4163
0.4163 0.3782 0.3782 0.2037 0.2037 0.2047 0.2047 0.0816 0.0816 0.0862
0.0274 0.0274 0.0194 0.0428 0.0428 0.0761 0.0540 0.0540 0.0522 0.0287
free energy = 0.662239744771E+03 energy without entropy= 0.662877402824E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 67) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.1953595E-04 (-0.8416219E-06)
number of electron 97.9999984 magnetization
augmentation part 10.4164280 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8193
7.5881 3.9041 2.5991 2.0075 2.0075 1.3734 1.3734 0.7281 0.7281 0.9109
0.9109 0.9485 0.9485 0.6304 0.6304 0.7698 0.7698 0.5870 0.5870 0.4974
0.4196 0.4196 0.3798 0.3798 0.2082 0.2082 0.1944 0.1944 0.0282 0.0282
0.0185 0.0267 0.0419 0.0419 0.0504 0.0576 0.0576 0.0857 0.0857 0.0883
0.0770
free energy = 0.662239725235E+03 energy without entropy= 0.662877808166E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 68) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.6865885E-05 (-0.3376558E-06)
number of electron 97.9999984 magnetization
augmentation part 10.4164280 magnetization
free energy = 0.662239718369E+03 energy without entropy= 0.662877945947E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201 0.7089 0.6991
(the norm of the test charge is 1.0000)
1-111.8977 2 -79.5542 3 -41.0364 4 -42.6180 5 -41.9086
6 -42.7883 7 -40.6413 8 -42.6776 9 -43.0085 10 -40.2999
11 -40.5363 12 -40.9528 13 -41.1284 14 -42.9282 15 -42.2055
16 -41.5457 17 -40.7725 18 -41.0800 19 -42.1959 20 -41.0774
21 -42.4748 22 -40.5315 23 -41.5446 24 -43.9646 25 -40.5918
26 -41.0382 27 -41.4235 28 -40.8330 29 -97.1868 30 -73.3101
31 -75.8092 32 -76.0491 33 -61.5042 34 -92.9095 35 -58.4389
36 -59.3891 37 -61.3383 38 -58.5245 39 -59.7270 40 -62.1798
E-fermi : -5.2617 XC(G=0): -2.3285 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -33.7779 2.00000
2 -33.7703 2.00000
3 -29.6823 2.00000
4 -29.2762 2.00000
5 -26.4292 2.00000
6 -26.3789 2.00000
7 -26.3233 2.00000
8 -26.2197 2.00000
9 -26.1186 2.00000
10 -22.7978 2.00000
11 -20.6597 2.00000
12 -20.2015 2.00000
13 -16.8075 2.00000
14 -16.0130 2.00000
15 -15.8901 2.00000
16 -15.8406 2.00000
17 -13.9516 2.00000
18 -13.7203 2.00000
19 -12.6232 2.00000
20 -12.6196 2.00000
21 -12.2255 2.00000
22 -12.1640 2.00000
23 -10.8947 2.00000
24 -10.3023 2.00000
25 -10.2406 2.00000
26 -10.0801 2.00000
27 -9.8857 2.00000
28 -9.7551 2.00000
29 -9.1548 2.00000
30 -8.8271 2.00000
31 -8.6138 2.00000
32 -8.1919 2.00000
33 -7.8953 2.00000
34 -7.5626 2.00000
35 -7.5080 2.00000
36 -7.3427 2.00000
37 -5.7720 2.00183
38 -5.4691 2.05712
39 -5.4517 2.03833
40 -5.4394 2.01884
41 -5.4172 1.96834
42 -5.3657 1.76212
43 -5.3400 1.60966
44 -5.3247 1.50509
45 -5.3177 1.45462
46 -5.3081 1.38142
47 -5.2843 1.19044
48 -5.2750 1.11301
49 -5.2742 1.10587
50 -5.2424 0.83804
51 -5.2218 0.66990
52 -5.2192 0.64928
53 -5.2116 0.59059
54 -5.1958 0.47459
55 -5.1904 0.43737
56 -5.1758 0.34214
57 -5.1630 0.26746
58 -5.1610 0.25622
59 -5.1522 0.21023
60 -5.1343 0.12836
61 -5.0192 -0.07087
62 -3.1381 -0.00000
63 -2.3762 -0.00000
64 -1.1618 -0.00000
65 -0.9985 -0.00000
66 -0.8499 -0.00000
67 -0.5847 -0.00000
68 -0.3644 -0.00000
69 -0.2331 -0.00000
70 -0.1607 -0.00000
71 -0.1065 -0.00000
72 -0.0353 -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
-25.777 -0.033 0.069 -0.069 -0.004 7.971 0.016 -0.033
-0.033 -25.738 -0.044 -0.056 0.069 0.016 7.952 0.021
0.069 -0.044 -25.796 -0.013 0.068 -0.033 0.021 7.980
-0.069 -0.056 -0.013 -25.850 -0.022 0.033 0.027 0.007
-0.004 0.069 0.068 -0.022 -25.771 0.002 -0.033 -0.033
7.971 0.016 -0.033 0.033 0.002 2.234 -0.004 0.013
0.016 7.952 0.021 0.027 -0.033 -0.004 2.241 -0.007
-0.033 0.021 7.980 0.007 -0.033 0.013 -0.007 2.229
0.033 0.027 0.007 8.006 0.011 -0.013 -0.011 -0.003
0.002 -0.033 -0.033 0.011 7.969 0.000 0.013 0.012
-0.003 -0.004 -0.001 0.001 -0.003 0.011 0.013 0.002
0.012 0.014 0.003 0.002 0.012 -0.020 -0.024 -0.004
-0.002 -0.002 -0.001 -0.000 -0.002 0.007 0.008 0.006
-0.000 0.002 -0.002 -0.002 -0.000 -0.002 -0.011 0.006
0.002 -0.000 0.001 -0.002 -0.002 -0.010 -0.002 -0.003
-0.003 -0.003 -0.002 0.000 -0.003 0.012 0.013 0.009
0.000 0.003 -0.003 -0.003 -0.000 -0.003 -0.018 0.010
0.003 0.000 0.002 -0.003 -0.003 -0.017 -0.003 -0.005
total augmentation occupancy for first ion, spin component: 1
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0.002 2.003 0.001 -0.001 0.001 0.008 0.013 0.002 -0.004 0.008 -0.012 -0.013 0.078 -0.029 -0.021 -0.038
0.001 0.001 2.001 0.000 0.000 0.004 0.002 0.005 0.000 0.003 -0.003 -0.003 0.026 -0.007 -0.019 -0.012
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0.008 0.013 0.002 -0.004 0.008 0.015 0.033 0.002 -0.012 0.022 -0.040 -0.011 0.231 -0.196 -0.048 -0.066
0.004 0.002 0.005 0.000 0.003 0.012 0.002 0.016 0.003 0.015 -0.016 -0.004 0.134 0.052 -0.058 -0.031
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0.005 0.008 0.003 -0.000 0.010 0.010 0.022 0.015 0.004 0.036 -0.030 -0.008 0.267 -0.069 0.011 -0.065
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-0.011 -0.013 -0.003 -0.000 -0.010 -0.009 -0.011 -0.004 0.005 -0.008 0.015 0.005 -0.099 0.053 0.043 0.031
0.066 0.078 0.026 -0.022 0.061 0.184 0.231 0.134 -0.050 0.267 -0.195 -0.099 2.600 -0.890 -0.709 -0.659
-0.021 -0.029 -0.007 0.019 -0.034 -0.050 -0.196 0.052 0.091 -0.069 0.121 0.053 -0.890 1.439 0.148 0.266
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-0.032 -0.038 -0.012 0.010 -0.030 -0.052 -0.066 -0.031 0.021 -0.065 0.148 0.031 -0.659 0.266 0.206 0.196
0.010 0.012 0.004 -0.009 0.017 0.027 0.045 -0.002 -0.027 0.017 -0.082 -0.018 0.265 -0.279 -0.132 -0.096
0.003 0.010 0.009 -0.005 0.008 0.036 0.026 0.008 -0.026 0.004 -0.073 -0.015 0.206 -0.132 -0.232 -0.077
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 279.84907 579.35647 557.27453 503.09069 -169.22489 88.98727
Hartree 1548.33123 1028.82515 2025.54381 2.72366 -73.29234 -78.84386
E(xc) -371.10267 -371.45073 -371.38065 0.41192 -0.36668 1.17178
Local -2728.50298 -1611.84994 -3657.83801 -41.14206 158.24275 -1.39202
n-local -80.55783 -71.81898 -67.38513 -10.62937 -7.11495 -4.00532
augment 188.32345 192.73894 187.93734 2.17007 -0.15417 -0.77935
Kinetic 1324.95405 1327.62931 1312.81329 -25.23229 9.20235 -30.01381
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 173.4021818 1085.5380711 -0.9269591 431.3926245 -82.7079447 -24.8753122
in kB 82.3173466 515.3257743 -0.4400453 204.7903654 -39.2630501 -11.8087885
external PRESSURE = 199.0676919 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.522E+02 -.253E+03 0.973E+02 -.535E+02 0.257E+03 -.992E+02 0.629E+00 -.388E+01 0.131E+01 -.390E-02 -.173E-01 0.713E-02
-.307E+02 0.512E+02 -.267E+02 0.312E+02 -.500E+02 0.269E+02 -.693E+00 -.171E+01 -.563E+00 -.242E-02 0.552E-02 -.177E-02
0.148E+02 0.614E+01 -.486E+01 -.171E+02 -.108E+02 0.742E+01 0.212E+01 0.425E+01 -.231E+01 0.499E-03 -.931E-03 0.472E-03
0.449E+01 0.137E+02 -.162E+02 -.452E+01 -.145E+02 0.186E+02 0.215E-01 0.694E+00 -.243E+01 0.247E-02 0.129E-02 0.116E-02
-.566E+01 -.360E+02 0.574E+01 0.582E+01 0.360E+02 -.568E+01 -.634E-01 -.153E+00 0.297E-01 0.413E-03 -.918E-03 0.120E-03
-.188E+02 0.396E+02 0.152E+02 0.224E+02 -.436E+02 -.178E+02 -.337E+01 0.385E+01 0.233E+01 -.139E-02 0.246E-02 0.780E-03
-.399E+01 -.322E+01 -.414E+01 0.403E+01 0.328E+01 0.398E+01 -.142E-01 -.407E-01 0.754E-01 -.352E-03 -.122E-03 -.202E-03
0.642E+01 0.107E+00 0.168E+02 -.646E+01 0.127E+01 -.192E+02 0.280E+00 -.124E+01 0.208E+01 0.237E-02 0.211E-02 -.860E-03
0.338E+02 -.107E+02 0.842E+01 -.392E+02 0.125E+02 -.970E+01 0.500E+01 -.167E+01 0.126E+01 0.235E-02 -.722E-03 0.915E-03
0.983E+01 0.403E+02 0.152E+01 -.115E+02 -.442E+02 -.118E+01 0.171E+00 0.507E+00 -.329E-01 0.141E-03 0.114E-02 -.100E-03
-.160E+02 0.222E+02 -.919E+01 0.184E+02 -.234E+02 0.113E+02 -.327E+01 0.151E+01 -.279E+01 -.574E-04 0.152E-02 0.253E-03
0.688E+01 0.818E+01 0.312E+01 -.672E+01 -.808E+01 -.291E+01 0.256E-01 -.406E-02 0.278E-01 0.754E-03 0.141E-02 0.112E-02
0.571E+01 0.136E+02 0.106E+02 -.107E+02 -.153E+02 -.117E+02 0.482E+01 0.157E+01 0.945E+00 -.954E-03 0.117E-02 0.802E-03
0.247E+01 0.114E+02 0.308E+01 -.215E+01 -.119E+02 -.316E+01 -.354E+00 0.554E+00 0.338E+00 0.263E-02 0.152E-02 0.517E-06
0.299E+01 0.404E+01 -.397E+01 -.503E+01 -.910E+01 0.558E+01 0.184E+01 0.459E+01 -.141E+01 -.276E-03 -.561E-03 -.212E-03
0.110E+02 0.604E+01 -.720E+01 -.135E+02 -.106E+02 0.945E+01 0.237E+01 0.416E+01 -.204E+01 -.146E-03 -.200E-02 0.209E-03
-.114E+01 -.458E+01 -.621E+00 0.114E+01 0.457E+01 0.611E+00 0.455E-02 -.138E-01 0.138E-01 -.603E-03 -.844E-03 -.503E-03
0.674E+01 -.596E+01 0.399E+01 -.663E+01 0.586E+01 -.400E+01 -.178E-02 0.122E-01 -.231E-02 0.595E-03 -.641E-03 0.241E-03
-.105E+02 -.301E+02 0.698E+01 0.125E+02 0.354E+02 -.851E+01 -.181E+01 -.482E+01 0.134E+01 -.300E-03 -.622E-03 -.360E-03
-.333E+02 -.121E+00 -.569E+00 0.384E+02 0.175E+01 0.180E+01 -.465E+01 -.158E+01 -.139E+01 -.116E-02 0.959E-03 0.642E-03
-.521E+02 -.130E+02 -.435E+02 0.558E+02 0.151E+02 0.464E+02 -.309E+01 -.266E+01 -.236E+01 -.132E-02 -.124E-02 -.367E-03
0.145E+02 0.902E+01 0.135E+02 -.169E+02 -.790E+01 -.155E+02 0.328E+01 -.158E+01 0.265E+01 0.442E-03 0.171E-02 0.308E-03
-.773E+01 -.262E+02 0.783E+01 0.103E+02 0.308E+02 -.101E+02 -.238E+01 -.421E+01 0.206E+01 -.102E-03 -.239E-02 -.145E-03
-.170E+01 0.804E+01 -.562E+02 0.232E+01 -.828E+01 0.608E+02 -.276E+00 0.102E+01 -.551E+01 0.437E-03 0.751E-03 -.316E-03
-.746E+01 -.125E+02 -.883E+01 0.743E+01 0.125E+02 0.882E+01 -.367E-02 -.448E-01 0.341E-01 0.490E-03 -.415E-03 -.379E-03
-.305E+01 -.273E+02 0.113E+02 0.534E+01 0.319E+02 -.137E+02 -.209E+01 -.424E+01 0.219E+01 0.361E-03 -.105E-02 0.257E-03
0.168E+01 0.843E+01 0.146E+01 -.160E+01 -.782E+01 -.121E+01 0.934E-02 -.181E-01 0.181E-02 -.173E-03 -.383E-04 0.491E-04
-.819E+00 -.322E+01 -.771E+00 0.808E+00 0.326E+01 0.703E+00 -.131E-01 0.601E-02 -.157E-01 0.681E-03 -.183E-02 0.225E-02
-.834E+02 -.153E+03 0.328E+02 0.218E+04 0.559E+04 -.466E+03 -.384E+02 -.998E+02 0.794E+01 -.444E-02 -.520E-02 0.237E-03
0.107E+03 0.596E+02 0.145E+03 -.122E+03 -.718E+02 -.187E+03 0.136E+02 0.113E+02 0.364E+02 0.286E-02 0.228E-02 -.191E-02
0.272E+03 0.540E+02 0.110E+03 -.345E+03 -.820E+02 -.135E+03 0.443E+02 0.172E+02 0.153E+02 0.434E-02 -.316E-02 -.204E-03
-.247E+03 -.137E+03 -.821E+02 0.315E+03 0.162E+03 0.107E+03 -.407E+02 -.131E+02 -.149E+02 0.203E-02 -.247E-02 -.711E-03
0.192E+02 0.645E+02 -.234E+01 -.293E+02 -.529E+02 0.107E+02 0.993E+01 -.120E+02 -.839E+01 0.116E-02 0.272E-02 -.109E-02
0.355E+02 0.143E+03 0.527E+01 -.214E+04 -.559E+04 0.429E+03 0.443E+02 0.114E+03 -.915E+01 -.352E-02 -.414E-02 0.268E-03
0.119E+03 -.174E+01 0.681E+02 -.124E+03 0.200E+01 -.718E+02 0.650E+01 -.126E+00 0.497E+01 0.510E-02 0.169E-02 0.360E-02
-.620E+02 0.158E+03 -.731E+02 0.574E+02 -.169E+03 0.700E+02 0.465E+01 0.107E+02 0.332E+01 -.209E-02 -.180E-02 0.626E-03
-.248E+02 0.153E+02 -.138E+02 0.411E+02 -.209E+02 0.176E+02 -.159E+02 0.543E+01 -.380E+01 -.142E-02 0.241E-02 0.915E-03
-.989E+02 0.190E+01 -.708E+02 0.104E+03 -.143E+01 0.738E+02 -.669E+01 -.460E+00 -.410E+01 -.660E-02 0.184E-02 -.447E-02
-.405E+02 -.543E+02 -.169E+03 0.436E+02 0.570E+02 0.178E+03 -.193E+01 -.260E+01 -.174E+01 0.247E-02 0.194E-02 -.153E-02
0.435E+01 0.729E+01 0.415E+01 -.439E+01 -.720E+01 -.431E+01 0.743E-01 -.144E+00 0.234E+00 -.573E-03 0.773E-03 0.594E-03
-----------------------------------------------------------------------------------------------
-.182E+02 -.258E+02 -.218E+02 -.148E-11 -.295E-11 0.240E-13 0.182E+02 0.258E+02 0.218E+02 0.788E-03 -.132E-01 0.782E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.73600 7.41664 7.85737 -0.654044 0.361426 -0.554536
-9.01899 -0.11593 24.06276 -0.144889 -0.523523 -0.314778
3.38447 4.91323 3.56020 -0.181507 -0.426815 0.250734
2.43090 13.32412 3.59855 -0.005810 -0.067360 -0.015412
2.21986 6.15286 10.28668 0.091264 -0.135448 0.090353
2.53296 0.71521 9.92010 0.262281 -0.219115 -0.297894
7.19779 4.80738 12.41311 0.028990 0.017328 -0.091616
2.34442 14.04797 1.94197 0.245108 0.144154 -0.285369
11.22737 3.71027 3.66757 -0.395399 0.149294 -0.030388
5.43874 15.37479 0.68155 -1.463074 -3.358342 0.311435
5.62483 14.39237 4.79924 -0.884227 0.362754 -0.703407
-0.32751 15.44171 7.34244 0.187116 0.101278 0.242069
6.46922 1.62744 4.05954 -0.158381 -0.095171 -0.112469
2.44280 13.58767 2.72482 -0.030655 0.002945 0.262497
6.44179 5.08688 1.49488 -0.208078 -0.467625 0.205635
12.39627 5.85186 1.77591 -0.227456 -0.409163 0.203657
7.08719 9.24745 14.65417 0.002686 -0.022199 0.003529
1.12670 4.65346 6.19882 0.112381 -0.087074 -0.013048
6.69760 5.75062 1.30518 0.199945 0.459984 -0.198259
7.15694 1.85532 4.23041 0.406827 0.055822 -0.151665
9.14936 6.47167 9.25234 0.523216 -0.518836 0.534842
5.05299 14.66209 4.32510 0.830508 -0.452668 0.695276
12.73072 6.44174 1.48663 0.230807 0.395355 -0.197860
14.54711 3.23519 0.41076 0.342442 0.780864 -0.899731
1.96584 4.75246 14.25010 -0.031361 -0.060852 0.023593
3.68157 5.50983 3.24523 0.194112 0.429901 -0.261438
5.63197 12.10743 7.87847 0.086833 0.596150 0.260559
13.96094 9.34915 6.36720 -0.022845 0.044587 -0.081025
6.09831 2.10229 0.55226 2062.163694 5340.705963 -425.676707
14.11588 -11.87173 -16.70891 -1.537717 -0.850628 -5.454215
0.97235 19.02900 40.49728 -28.001654 -10.743830 -9.655808
46.85086 -40.62852 25.80193 27.797657 11.426255 9.526622
1.86060 1.48605 10.38612 -0.253805 -0.432717 -0.011819
6.01971 1.89875 0.56848 -2060.939434 -5337.335612 425.428532
4.52200 2.65736 5.52978 1.616968 0.136268 1.325748
8.43006 5.76373 8.71963 0.060885 0.107623 0.207669
12.26462 3.36374 3.93017 0.416877 -0.142962 0.033140
35.60400 2.64686 -8.72764 -1.947886 0.010340 -1.060817
14.47626 3.40777 14.31916 1.259735 0.111298 6.381404
-47.03886 56.80547 -12.31072 0.027887 -0.049652 0.080964
-----------------------------------------------------------------------------------
total drift: -0.021541 -0.001794 -0.012171
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = 662.2397183693 eV
energy without entropy= 662.8779459472 energy(sigma->0) = 662.45246090
d Force =-0.3181830E+04[-0.638E+04, 0.135E+02] d Energy =-0.7889469E+03-0.239E+04
d Force =-0.3432923E+04[-0.669E+04,-0.173E+03] d Ewald =-0.1101301E+04-0.233E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.318E+07 g(Stress)= 0.000E+00
retain information from N= 8 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 90.9706
eigenvalue spectrum of G is495.8956 86.8158 86.8158 32.8122 24.8201 0.3017 0.3017 0.0020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 1) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.8009427E+03 (-0.2103347E+03)
number of electron 97.9999996 magnetization
augmentation part 9.3567162 magnetization
free energy = -0.138702943163E+03 energy without entropy= -0.138093087173E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 2) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1905381E+01 (-0.8800518E+01)
number of electron 97.9999994 magnetization
augmentation part 9.3215598 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.7036
2.7036
free energy = -0.136797562413E+03 energy without entropy= -0.136289738441E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 3) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1940670E+03 (-0.1329602E+03)
number of electron 97.9999984 magnetization
augmentation part 9.0422133 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6182
2.7552 0.4811
free energy = -0.330864567389E+03 energy without entropy= -0.330864774466E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 4) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.9578205E+02 (-0.5152632E+02)
number of electron 98.0000003 magnetization
augmentation part 10.0983200 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1923
2.7437 0.4166 0.4166
free energy = -0.235082518818E+03 energy without entropy= -0.235064013318E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 5) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.5328839E+02 (-0.7392875E+01)
number of electron 97.9999999 magnetization
augmentation part 9.8064601 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9741
2.7298 0.4122 0.4122 0.3422
free energy = -0.181794127644E+03 energy without entropy= -0.181791803050E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 6) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1219253E+02 (-0.6704039E+01)
number of electron 97.9999999 magnetization
augmentation part 9.5462508 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8640
2.7129 0.4954 0.4954 0.4382 0.1784
free energy = -0.169601593295E+03 energy without entropy= -0.169522883944E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 7) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.9185123E+01 (-0.3202939E+01)
number of electron 97.9999993 magnetization
augmentation part 9.5591335 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7948
2.7029 0.6207 0.6207 0.4394 0.1925 0.1925
free energy = -0.160416470297E+03 energy without entropy= -0.160394185725E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 8) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.2820657E+01 (-0.7319110E+01)
number of electron 97.9999989 magnetization
augmentation part 8.8804239 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7049
2.6857 0.6645 0.6645 0.3136 0.3136 0.1636 0.1287
free energy = -0.157595813434E+03 energy without entropy= -0.157622831385E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 9) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1081394E+02 (-0.2126688E+01)
number of electron 97.9999983 magnetization
augmentation part 8.5472963 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6725
2.6750 0.7405 0.7405 0.3854 0.3854 0.1995 0.1269 0.1269
free energy = -0.146781874131E+03 energy without entropy= -0.146868596581E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 10) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.6588217E+01 (-0.9332520E+01)
number of electron 97.9999997 magnetization
augmentation part 9.5805642 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6399
2.6600 0.7992 0.7992 0.3375 0.3375 0.3864 0.1556 0.1418 0.1418
free energy = -0.140193657420E+03 energy without entropy= -0.139990911594E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 11) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.3610765E+01 (-0.2305627E+01)
number of electron 97.9999998 magnetization
augmentation part 9.7700297 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5990
2.6602 0.8313 0.8313 0.4977 0.3244 0.3244 0.1539 0.1539 0.1066 0.1066
free energy = -0.136582892909E+03 energy without entropy= -0.136367532169E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 12) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1592275E+01 (-0.1516794E+01)
number of electron 97.9999996 magnetization
augmentation part 9.4699195 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5780
2.6554 0.9193 0.9193 0.5152 0.3195 0.3195 0.2119 0.1482 0.1482 0.1007
0.1007
free energy = -0.134990617430E+03 energy without entropy= -0.134993380243E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 13) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1481921E+00 (-0.1294924E+01)
number of electron 97.9999984 magnetization
augmentation part 8.8532872 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5504
2.6519 0.9354 0.9354 0.4676 0.3518 0.3518 0.2897 0.1487 0.1487 0.1297
0.1297 0.0639
free energy = -0.134842425377E+03 energy without entropy= -0.134723092205E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 14) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1464445E+01 (-0.2999017E+00)
number of electron 97.9999984 magnetization
augmentation part 8.8053094 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5982
2.6399 1.1975 1.1975 0.6667 0.6667 0.3159 0.3159 0.1937 0.1478 0.1478
0.1319 0.0777 0.0777
free energy = -0.133377979917E+03 energy without entropy= -0.133175792889E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 15) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.3111104E+01 (-0.1011884E+01)
number of electron 97.9999997 magnetization
augmentation part 9.6378876 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5844
2.6374 1.2839 1.2839 0.7421 0.7421 0.3185 0.3185 0.1861 0.1487 0.1487
0.1283 0.1044 0.0697 0.0697
free energy = -0.130266875696E+03 energy without entropy= -0.130177594914E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 16) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.7238050E+00 (-0.2418953E+01)
number of electron 97.9999999 magnetization
augmentation part 9.5563394 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5511
2.6346 1.3103 1.3103 0.7217 0.7217 0.3197 0.3197 0.1975 0.1494 0.1494
0.1131 0.1131 0.0726 0.0664 0.0664
free energy = -0.130990680720E+03 energy without entropy= -0.130718254368E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 17) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1028216E+00 (-0.9943012E+00)
number of electron 97.9999995 magnetization
augmentation part 9.4960870 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5168
2.6337 1.2977 1.2977 0.7182 0.7182 0.3204 0.3204 0.1967 0.1501 0.1501
0.1172 0.1083 0.0633 0.0633 0.0568 0.0568
free energy = -0.131093502347E+03 energy without entropy= -0.130962931066E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 18) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.7448378E+00 (-0.7254890E-01)
number of electron 97.9999997 magnetization
augmentation part 9.5176253 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4971
2.6330 1.2910 1.2910 0.7195 0.7195 0.3209 0.3209 0.1911 0.1483 0.1483
0.1121 0.1121 0.1227 0.1094 0.0762 0.0679 0.0679
free energy = -0.130348664585E+03 energy without entropy= -0.130103705756E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 19) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2334700E+00 (-0.3497300E-01)
number of electron 97.9999996 magnetization
augmentation part 9.5566034 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4869
2.6133 1.2600 1.2600 0.7136 0.7136 0.3200 0.3200 0.2740 0.2740 0.1958
0.1469 0.1469 0.1260 0.1000 0.1000 0.0700 0.0700 0.0606
free energy = -0.130115194560E+03 energy without entropy= -0.129734273128E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 20) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1362602E+01 (-0.2390848E+00)
number of electron 97.9999996 magnetization
augmentation part 9.5553136 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4695
2.6108 1.2614 1.2614 0.7179 0.7179 0.3176 0.3176 0.3177 0.3177 0.2030
0.1456 0.1456 0.1234 0.0968 0.0968 0.0742 0.0742 0.0605 0.0605
free energy = -0.128752593002E+03 energy without entropy= -0.128365151098E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 21) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.9608738E-01 (-0.7116200E-01)
number of electron 97.9999995 magnetization
augmentation part 9.5026256 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4729
2.6064 1.2807 1.2807 0.7230 0.7230 0.4882 0.4882 0.3152 0.3152 0.2056
0.1422 0.1422 0.1239 0.1239 0.1215 0.1064 0.0689 0.0689 0.0741 0.0603
free energy = -0.128848680385E+03 energy without entropy= -0.128480228214E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 22) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1282102E+01 (-0.2689181E+00)
number of electron 97.9999996 magnetization
augmentation part 9.4663801 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5000
2.6336 1.4789 1.4789 0.7557 0.7557 0.6138 0.6138 0.3119 0.3119 0.2445
0.2445 0.1817 0.1417 0.1417 0.1281 0.0999 0.0999 0.0694 0.0694 0.0644
0.0611
free energy = -0.130130782185E+03 energy without entropy= -0.130041399640E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 23) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.3645981E+00 (-0.3125077E+00)
number of electron 97.9999983 magnetization
augmentation part 8.5182686 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4999
2.5438 1.5314 1.1027 1.1027 0.9442 0.6210 0.5096 0.5096 0.3053 0.3053
0.2447 0.2447 0.1417 0.1417 0.1442 0.1442 0.0983 0.0983 0.0692 0.0692
0.0653 0.0608
free energy = -0.130495380291E+03 energy without entropy= -0.130398707431E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 24) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.9985041E+00 (-0.1181244E+01)
number of electron 97.9999989 magnetization
augmentation part 9.2661855 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4891
2.5031 1.5521 1.2817 1.2817 0.6810 0.6810 0.4476 0.4476 0.4176 0.3049
0.3049 0.1756 0.1528 0.1528 0.1373 0.1373 0.1293 0.0980 0.0980 0.0692
0.0692 0.0652 0.0609
free energy = -0.129496876185E+03 energy without entropy= -0.129415729419E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 25) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1369360E+01 (-0.7942233E+00)
number of electron 97.9999992 magnetization
augmentation part 9.4332869 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4826
2.5246 1.6984 1.1723 1.1723 0.8184 0.6557 0.5044 0.5044 0.3079 0.3079
0.2252 0.2252 0.2164 0.2164 0.1425 0.1425 0.1434 0.1434 0.0984 0.0984
0.0692 0.0692 0.0652 0.0608
free energy = -0.128127515887E+03 energy without entropy= -0.127750097539E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 26) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.3660021E+00 (-0.5287275E-01)
number of electron 97.9999989 magnetization
augmentation part 9.2512907 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4635
2.5195 1.6577 1.1974 1.1974 0.7192 0.7192 0.4968 0.4968 0.3075 0.3075
0.2196 0.2196 0.2276 0.2276 0.1423 0.1423 0.1439 0.1439 0.0984 0.0984
0.0692 0.0692 0.0652 0.0608 0.0398
free energy = -0.127761513792E+03 energy without entropy= -0.127280958915E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 27) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1303874E+00 (-0.6679667E-01)
number of electron 97.9999991 magnetization
augmentation part 9.3355220 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4565
2.5149 1.6321 1.1996 1.1996 0.7119 0.7119 0.5087 0.5087 0.3073 0.3073
0.1941 0.2555 0.2555 0.2168 0.2168 0.1419 0.1419 0.1447 0.1447 0.0984
0.0984 0.0933 0.0692 0.0692 0.0652 0.0608
free energy = -0.127891901162E+03 energy without entropy= -0.127449378776E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 28) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1500044E+00 (-0.1191209E-01)
number of electron 97.9999991 magnetization
augmentation part 9.3453136 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4877
2.5032 1.6077 1.3183 1.3183 0.7079 0.7079 0.5938 0.5938 0.4420 0.4420
0.4000 0.4000 0.3013 0.3013 0.1912 0.1912 0.1415 0.1415 0.1434 0.1434
0.1164 0.0986 0.0986 0.0692 0.0692 0.0652 0.0608
free energy = -0.127741896775E+03 energy without entropy= -0.127223595277E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 29) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.3585543E-01 (-0.7458856E-01)
number of electron 97.9999993 magnetization
augmentation part 9.5239069 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4777
2.5049 1.6314 1.2999 1.2999 0.6455 0.6455 0.6907 0.6907 0.4584 0.4584
0.3898 0.3898 0.3012 0.3012 0.1959 0.1959 0.1413 0.1413 0.1496 0.1385
0.1221 0.1221 0.0986 0.0986 0.0692 0.0692 0.0652 0.0608
free energy = -0.127706041347E+03 energy without entropy= -0.127338598995E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 30) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2603755E+00 (-0.6342883E-01)
number of electron 97.9999993 magnetization
augmentation part 9.4857306 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4738
2.4937 1.5859 1.3616 1.3616 0.7287 0.7287 0.6342 0.6342 0.5195 0.5195
0.3432 0.3432 0.3013 0.3013 0.1876 0.1876 0.1814 0.1814 0.1416 0.1416
0.1430 0.1430 0.1154 0.0986 0.0986 0.0692 0.0692 0.0652 0.0608
free energy = -0.127445665889E+03 energy without entropy= -0.126898475226E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 31) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1091466E+00 (-0.5317804E-02)
number of electron 97.9999994 magnetization
augmentation part 9.5246247 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5134
2.4743 1.7017 1.4544 1.4544 1.0376 1.0376 0.6823 0.6823 0.5282 0.5282
0.3797 0.3797 0.3688 0.3688 0.2995 0.2995 0.1965 0.1965 0.1910 0.1414
0.1414 0.1406 0.1406 0.1166 0.0986 0.0986 0.0692 0.0692 0.0652 0.0608
free energy = -0.127554812490E+03 energy without entropy= -0.127066899824E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 32) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1331903E+00 (-0.1127508E+00)
number of electron 97.9999994 magnetization
augmentation part 9.4739591 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5152
2.4687 1.7815 1.4976 1.4976 1.1462 1.1462 0.6958 0.6958 0.5314 0.5314
0.3829 0.3829 0.3785 0.3785 0.2997 0.2997 0.1967 0.1967 0.1414 0.1414
0.1582 0.1582 0.1426 0.1426 0.1167 0.0986 0.0986 0.0692 0.0692 0.0652
0.0608
free energy = -0.127421622201E+03 energy without entropy= -0.127004042276E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 33) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.5511334E-01 (-0.3353105E-01)
number of electron 97.9999992 magnetization
augmentation part 9.3884238 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5311
2.4154 2.2480 1.5518 1.5518 0.9730 0.9730 0.8003 0.8003 0.5323 0.5323
0.4428 0.4428 0.3662 0.3662 0.2995 0.2995 0.3308 0.3308 0.1966 0.1966
0.2033 0.1414 0.1414 0.1409 0.1409 0.1166 0.0986 0.0986 0.0692 0.0692
0.0652 0.0608
free energy = -0.127366508860E+03 energy without entropy= -0.126902733414E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 34) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.8082793E-02 (-0.2713352E-01)
number of electron 97.9999993 magnetization
augmentation part 9.4270301 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5243
2.4297 2.2915 1.5113 1.5113 0.9002 0.9002 0.7960 0.7960 0.6123 0.6123
0.4909 0.4909 0.3724 0.3724 0.2995 0.2995 0.3654 0.3241 0.1972 0.1972
0.1994 0.1893 0.1414 0.1414 0.1409 0.1409 0.1166 0.0986 0.0986 0.0692
0.0692 0.0652 0.0608
free energy = -0.127358426067E+03 energy without entropy= -0.126780363219E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 35) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.5925129E-01 (-0.1492396E-01)
number of electron 97.9999994 magnetization
augmentation part 9.3931699 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5357
2.4885 2.2232 1.5056 1.5056 1.0202 1.0202 0.8571 0.8571 0.6562 0.6562
0.4987 0.4987 0.4286 0.3763 0.3763 0.2995 0.2995 0.3217 0.3217 0.2603
0.1968 0.1968 0.2074 0.1414 0.1414 0.1409 0.1409 0.1166 0.0986 0.0986
0.0692 0.0692 0.0652 0.0608
free energy = -0.127299174774E+03 energy without entropy= -0.126659370876E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 36) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.5256009E-01 (-0.5348433E-01)
number of electron 97.9999992 magnetization
augmentation part 9.1847590 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5213
2.4656 2.2046 1.5423 1.5423 0.9616 0.9616 0.7045 0.7045 0.6763 0.6763
0.4923 0.4923 0.4801 0.3686 0.3686 0.3621 0.3621 0.2995 0.2995 0.2915
0.2465 0.1969 0.1969 0.2071 0.1414 0.1414 0.1409 0.1409 0.1166 0.0986
0.0986 0.0692 0.0692 0.0652 0.0608
free energy = -0.127351734860E+03 energy without entropy= -0.126714325794E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 37) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.7253585E-02 (-0.4099993E-02)
number of electron 97.9999992 magnetization
augmentation part 9.1332900 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5093
2.4665 2.2026 1.5409 1.5409 0.9601 0.9601 0.7068 0.7068 0.6785 0.6785
0.4938 0.4938 0.4778 0.3675 0.3675 0.3798 0.3798 0.2995 0.2995 0.3004
0.2474 0.1969 0.1969 0.2074 0.0410 0.1414 0.1414 0.1409 0.1409 0.1166
0.0986 0.0986 0.0692 0.0692 0.0652 0.0608
free energy = -0.127344481275E+03 energy without entropy= -0.126682515609E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 38) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1685187E-01 (-0.1676331E-03)
number of electron 97.9999992 magnetization
augmentation part 9.1199509 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5268
2.4761 2.1800 1.5322 1.5322 0.9374 0.9374 0.7676 0.7676 0.5836 0.5836
0.6431 0.6431 0.4972 0.4972 0.4529 0.3769 0.3769 0.3961 0.3961 0.2996
0.2996 0.3213 0.2491 0.1969 0.1969 0.2079 0.1414 0.1414 0.1409 0.1409
0.1166 0.0986 0.0986 0.0692 0.0692 0.0652 0.0608
free energy = -0.127327629403E+03 energy without entropy= -0.126664804077E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 39) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.5629258E-01 (-0.2162546E-01)
number of electron 97.9999992 magnetization
augmentation part 9.3210800 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5478
2.4950 2.3276 1.5481 1.5481 0.9863 0.9863 0.9437 0.9437 0.6237 0.6237
0.6505 0.6505 0.5066 0.5066 0.4444 0.4444 0.3764 0.3764 0.4420 0.4420
0.2996 0.2996 0.3563 0.2512 0.1969 0.1969 0.2079 0.1414 0.1414 0.1409
0.1409 0.1166 0.0986 0.0986 0.0692 0.0692 0.0652 0.0608
free energy = -0.127271336828E+03 energy without entropy= -0.126635822604E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 40) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.5018415E-01 (-0.2678917E-01)
number of electron 97.9999993 magnetization
augmentation part 9.4129445 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5619
2.5329 2.3740 1.7503 1.7503 1.0552 1.0552 0.8327 0.8327 0.7627 0.7627
0.5654 0.5654 0.5100 0.5100 0.6047 0.6047 0.3756 0.3756 0.3993 0.3993
0.2996 0.2996 0.3509 0.3509 0.2511 0.1969 0.1969 0.2079 0.1414 0.1414
0.1409 0.1409 0.1166 0.0986 0.0986 0.0692 0.0692 0.0652 0.0608
free energy = -0.127321520982E+03 energy without entropy= -0.126641274965E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 41) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.1124407E-01 (-0.6159154E-01)
number of electron 97.9999991 magnetization
augmentation part 9.1996537 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5634
2.5784 2.3726 1.5505 1.5505 1.2206 1.2206 1.0605 1.0605 0.7452 0.7452
0.5944 0.5944 0.5107 0.5107 0.4515 0.4515 0.4390 0.4245 0.4245 0.3760
0.3760 0.2996 0.2996 0.3411 0.3411 0.2512 0.1969 0.1969 0.2078 0.1414
0.1414 0.1409 0.1409 0.1166 0.0986 0.0986 0.0692 0.0692 0.0652 0.0608
free energy = -0.127332765049E+03 energy without entropy= -0.126660510612E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 42) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.6316248E-02 (-0.1512929E-01)
number of electron 97.9999991 magnetization
augmentation part 9.2157713 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5877
3.0119 2.3375 1.9042 1.5474 1.5474 1.0580 1.0580 0.9297 0.9297 0.5851
0.5851 0.7152 0.5086 0.5086 0.5768 0.5768 0.4609 0.4609 0.3756 0.3756
0.3810 0.3810 0.2996 0.2996 0.3431 0.3431 0.2507 0.1969 0.1969 0.2079
0.1414 0.1414 0.1409 0.1409 0.1166 0.0986 0.0986 0.0692 0.0692 0.0652
0.0608
free energy = -0.127326448800E+03 energy without entropy= -0.126732004239E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 43) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2331976E-01 (-0.2388470E-01)
number of electron 97.9999991 magnetization
augmentation part 9.1732706 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5989
3.3782 2.3623 1.8507 1.5959 1.5959 1.0734 1.0734 1.0390 1.0390 0.5716
0.5716 0.6463 0.6463 0.6506 0.5090 0.5090 0.4777 0.4777 0.3757 0.3757
0.3826 0.3826 0.2996 0.2996 0.3365 0.3365 0.3015 0.2509 0.1969 0.1969
0.2079 0.1414 0.1414 0.1409 0.1409 0.1166 0.0986 0.0986 0.0692 0.0692
0.0652 0.0608
free energy = -0.127303129039E+03 energy without entropy= -0.126619510315E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 44) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1023552E-01 (-0.1998642E-02)
number of electron 97.9999991 magnetization
augmentation part 9.2062635 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6198
3.8918 2.4358 2.0329 1.5615 1.5615 1.0743 1.0743 0.9615 0.9615 0.8200
0.8200 0.5717 0.5717 0.5092 0.5092 0.5983 0.5150 0.5150 0.4285 0.4285
0.3757 0.3757 0.3822 0.3822 0.2996 0.2996 0.3489 0.3489 0.2508 0.1969
0.1969 0.2079 0.1414 0.1414 0.1409 0.1409 0.1166 0.0986 0.0986 0.0692
0.0692 0.0652 0.0608
free energy = -0.127292893520E+03 energy without entropy= -0.126603059050E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 45) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.9865802E-03 (-0.7748681E-02)
number of electron 97.9999992 magnetization
augmentation part 9.3104751 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6196
3.9528 2.4964 1.9534 1.6193 1.6193 1.0613 1.0613 0.8905 0.8905 0.8402
0.8402 0.5709 0.5709 0.5093 0.5093 0.6336 0.5830 0.5830 0.4701 0.4701
0.3757 0.3757 0.2996 0.2996 0.3666 0.3666 0.3760 0.3417 0.3417 0.2508
0.1969 0.1969 0.2079 0.1414 0.1414 0.1409 0.1409 0.1166 0.0986 0.0986
0.0692 0.0692 0.0652 0.0608
free energy = -0.127291906939E+03 energy without entropy= -0.126639059889E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 46) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1032223E-01 (-0.1973341E-02)
number of electron 97.9999992 magnetization
augmentation part 9.2793270 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6538
4.6804 2.4244 2.0696 1.4719 1.4719 1.0658 1.0658 1.0145 1.0145 0.8216
0.8216 0.7154 0.7154 0.4775 0.4775 0.5655 0.4869 0.4869 0.4138 0.4138
0.3719 0.3719 0.3737 0.3737 0.2655 0.2655 0.2669 0.0209 0.1515 0.1515
0.0505 0.0659 0.0659 0.0589 0.0633 0.1157 0.1157 0.1196 0.1040 0.1040
free energy = -0.127302229165E+03 energy without entropy= -0.126612968459E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 47) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.3030109E-03 (-0.1187021E-02)
number of electron 97.9999992 magnetization
augmentation part 9.3255179 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6612
5.1262 2.5268 2.2768 1.5271 1.5271 0.9223 0.9223 0.9439 0.9439 0.8340
0.8340 0.8897 0.4982 0.4982 0.6170 0.5457 0.5457 0.4848 0.4848 0.4040
0.4040 0.3646 0.3646 0.3337 0.3337 0.2420 0.2420 0.2676 0.1559 0.1559
0.1159 0.1159 0.1155 0.0935 0.0935 0.0423 0.0699 0.0699 0.0497 0.0589
0.0669
free energy = -0.127301926155E+03 energy without entropy= -0.126638441510E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 48) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1507019E-02 (-0.1730858E-03)
number of electron 97.9999992 magnetization
augmentation part 9.3280024 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6984
5.7259 2.4346 2.3437 1.6809 1.6809 0.9645 0.9645 1.0916 1.0916 1.0400
0.8758 0.8758 0.6972 0.4822 0.4822 0.5257 0.5257 0.5552 0.5179 0.5179
0.4157 0.4157 0.2823 0.2823 0.3588 0.3588 0.3355 0.3355 0.2797 0.1668
0.1668 0.0171 0.1148 0.1148 0.1156 0.0967 0.0967 0.0656 0.0656 0.0532
0.0633 0.0591
free energy = -0.127303433173E+03 energy without entropy= -0.126637533212E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 49) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.3705733E-03 (-0.5772929E-03)
number of electron 97.9999992 magnetization
augmentation part 9.3170049 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7061
6.0021 2.4627 2.2622 1.6789 1.6789 1.4079 1.0932 1.0932 0.8370 0.8370
0.9293 0.9293 0.5042 0.5042 0.6587 0.6587 0.6626 0.4888 0.4888 0.5530
0.4159 0.4159 0.3618 0.3618 0.3804 0.3674 0.3674 0.2556 0.2556 0.2568
0.1637 0.1637 0.0199 0.1149 0.1149 0.1125 0.0967 0.0967 0.0598 0.0598
0.0594 0.0664 0.0664
free energy = -0.127303803747E+03 energy without entropy= -0.126618574246E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 50) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.5459917E-03 (-0.1432211E-03)
number of electron 97.9999992 magnetization
augmentation part 9.3163071 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7360
6.4704 2.4276 2.4276 1.6615 1.6615 1.7375 1.1374 1.1374 0.8106 0.8106
0.9706 0.9706 0.7925 0.7925 0.5290 0.5290 0.6516 0.4998 0.4998 0.5881
0.4170 0.4170 0.4777 0.4777 0.4005 0.4005 0.3633 0.3633 0.2503 0.2503
0.2625 0.1657 0.1657 0.0201 0.1150 0.1150 0.1122 0.1018 0.1018 0.0632
0.0632 0.0526 0.0611 0.0611
free energy = -0.127303257755E+03 energy without entropy= -0.126623071648E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 51) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.3869912E-03 (-0.9566578E-04)
number of electron 97.9999992 magnetization
augmentation part 9.3057024 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7834
6.4854 2.7778 2.3419 2.0127 1.6274 1.6274 1.4514 0.9958 0.9958 0.8940
0.8940 0.7644 0.7644 0.5366 0.5366 0.7685 0.7685 0.5577 0.5577 0.4901
0.4504 0.4504 0.4650 0.4650 0.3034 0.3034 0.1700 0.1700 0.0098 0.0147
0.0632 0.0632 0.0493 0.0493 0.0862 0.0862 0.0658 0.0742 0.0742 0.0728
free energy = -0.127303644746E+03 energy without entropy= -0.126622249843E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 52) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1415922E-03 (-0.6913295E-04)
number of electron 97.9999992 magnetization
augmentation part 9.3083211 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8096
6.8967 2.9355 2.4695 2.0828 1.6545 1.6545 1.6686 1.0007 1.0007 0.9329
0.9329 0.8642 0.8642 0.5445 0.5445 0.6613 0.6613 0.7147 0.5986 0.5986
0.5088 0.4638 0.4638 0.4177 0.4177 0.3037 0.3037 0.1650 0.1650 0.0106
0.0146 0.0575 0.0575 0.0865 0.0865 0.0469 0.0513 0.0784 0.0784 0.0686
0.0649
free energy = -0.127303786338E+03 energy without entropy= -0.126631068819E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 53) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.2293682E-03 (-0.1759440E-04)
number of electron 97.9999992 magnetization
augmentation part 9.3126037 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8292
7.2140 3.1421 2.3892 2.1954 1.6439 1.6439 1.6211 1.1686 1.1686 0.8665
0.8665 0.8847 0.8847 0.5441 0.5441 0.7283 0.7283 0.6776 0.6776 0.6402
0.6402 0.4961 0.4731 0.4731 0.4352 0.4352 0.2969 0.2969 0.1689 0.1689
0.0098 0.0151 0.0605 0.0605 0.0877 0.0877 0.0794 0.0794 0.0503 0.0503
0.0694 0.0644
free energy = -0.127304015707E+03 energy without entropy= -0.126628875620E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 54) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.8087741E-04 (-0.5700486E-05)
number of electron 97.9999992 magnetization
augmentation part 9.3106264 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8585
7.5157 3.5771 2.5485 2.1830 1.6664 1.6664 1.8324 1.2859 1.2859 0.9062
0.9062 0.8658 0.8658 0.5322 0.5322 0.7363 0.7363 0.7760 0.6701 0.6701
0.5983 0.5983 0.4822 0.4808 0.4808 0.4318 0.4318 0.2965 0.2965 0.1741
0.1741 0.0100 0.0150 0.0600 0.0600 0.0472 0.0510 0.0877 0.0877 0.0802
0.0802 0.0698 0.0643
free energy = -0.127304096584E+03 energy without entropy= -0.126630014250E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 55) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.5192463E-04 (-0.3599107E-05)
number of electron 97.9999992 magnetization
augmentation part 9.3089447 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8797
7.6405 4.1686 2.5459 2.2848 1.9105 1.5930 1.5930 0.9107 0.9107 1.1553
1.1553 1.1878 0.8923 0.8923 0.5484 0.5484 0.7433 0.7433 0.7127 0.7127
0.4748 0.4748 0.6323 0.6323 0.5490 0.5490 0.4412 0.4412 0.3021 0.3021
0.1735 0.1735 0.0099 0.0143 0.0624 0.0624 0.0889 0.0889 0.0771 0.0771
0.0477 0.0511 0.0694 0.0626
free energy = -0.127304148509E+03 energy without entropy= -0.126629374305E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 56) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.2159807E-04 (-0.1487592E-05)
number of electron 97.9999992 magnetization
augmentation part 9.3090154 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8903
7.4748 4.0061 2.6351 2.0884 2.0250 1.6514 1.6514 1.1193 1.1193 1.0117
1.0117 1.0436 0.6382 0.6382 0.9588 0.6844 0.6844 0.4964 0.4964 0.5632
0.5632 0.5264 0.4767 0.4767 0.3672 0.2874 0.1843 0.1166 0.0094 0.0168
0.0438 0.0438 0.0849 0.0446 0.0748 0.0530 0.0581 0.0581 0.0652 0.0652
free energy = -0.127304170107E+03 energy without entropy= -0.126628707507E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 57) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.9152961E-05 (-0.2241000E-05)
number of electron 97.9999992 magnetization
augmentation part 9.3090154 magnetization
free energy = -0.127304179260E+03 energy without entropy= -0.126628885712E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201 0.7089 0.6991
(the norm of the test charge is 1.0000)
1-112.1645 2 -79.8318 3 -40.7173 4 -42.8009 5 -42.2197
6 -43.1094 7 -41.5216 8 -42.8251 9 -43.1305 10 -44.4894
11 -40.7972 12 -41.2299 13 -40.5437 14 -43.1348 15 -40.5980
16 -41.5867 17 -41.1601 18 -41.3843 19 -40.5869 20 -40.4902
21 -42.7068 22 -40.7996 23 -41.5867 24 -44.0756 25 -41.1662
26 -40.7170 27 -41.7061 28 -41.1149 29 -73.8570 30 -73.4080
31 -76.0088 32 -76.2474 33 -61.7783 34 -60.4017 35 -58.7553
36 -59.6567 37 -61.6789 38 -58.8279 39 -59.8211 40 -62.4694
E-fermi : -5.5067 XC(G=0): -2.3200 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -29.8257 2.00000
2 -26.6925 2.00000
3 -26.6440 2.00000
4 -26.5902 2.00000
5 -26.4846 2.00000
6 -26.3865 2.00000
7 -22.8979 2.00000
8 -20.9683 2.00000
9 -20.4553 2.00000
10 -17.1360 2.00000
11 -16.2593 2.00000
12 -16.1367 2.00000
13 -16.0826 2.00000
14 -14.8236 2.00000
15 -14.0720 2.00000
16 -13.9736 2.00000
17 -12.8446 2.00000
18 -12.8352 2.00000
19 -12.3944 2.00000
20 -12.3571 2.00000
21 -10.5506 2.00000
22 -10.2769 2.00000
23 -10.1006 2.00000
24 -9.8103 2.00000
25 -9.5225 2.00000
26 -9.3970 2.00000
27 -9.1020 2.00000
28 -8.9112 2.00000
29 -8.7747 2.00000
30 -8.7071 2.00000
31 -8.3038 2.00000
32 -8.0932 2.00000
33 -7.7933 2.00000
34 -7.7466 2.00000
35 -7.6547 2.00000
36 -7.6334 2.00000
37 -7.5856 2.00000
38 -6.0172 2.00183
39 -5.7153 2.05809
40 -5.6892 2.02700
41 -5.6767 2.00339
42 -5.6066 1.73935
43 -5.5787 1.56785
44 -5.5656 1.47525
45 -5.5598 1.43185
46 -5.5470 1.33335
47 -5.5208 1.11928
48 -5.5171 1.08766
49 -5.5143 1.06443
50 -5.4912 0.86928
51 -5.4839 0.80805
52 -5.4636 0.64451
53 -5.4619 0.63088
54 -5.4439 0.49625
55 -5.4375 0.45120
56 -5.4292 0.39560
57 -5.4117 0.28785
58 -5.4061 0.25654
59 -5.3943 0.19559
60 -5.3787 0.12576
61 -5.2589 -0.07085
62 -3.3557 -0.00000
63 -2.6028 -0.00000
64 -1.8519 -0.00000
65 -1.8418 -0.00000
66 -1.1530 -0.00000
67 -0.4682 -0.00000
68 -0.4015 -0.00000
69 -0.3688 -0.00000
70 -0.3302 -0.00000
71 -0.2301 -0.00000
72 -0.1844 -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
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-0.032 -25.954 -0.043 -0.056 0.068 0.016 8.069 0.021
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 137.72522 -359.54611 549.11095 139.97368 -92.79607 114.43833
Hartree 1476.87464 985.42673 1950.53767 24.29685 -77.09702 -80.36832
E(xc) -360.51555 -360.21785 -360.87577 0.68053 -0.40518 1.16037
Local -2663.43716 -1701.64406 -3565.91924 -119.16529 172.01678 7.58357
n-local -50.04160 -33.59349 -38.23345 -7.02935 -7.67631 -4.22694
augment 188.79595 188.14523 189.17599 -0.07564 0.32381 -0.57290
Kinetic 1272.96708 1254.39133 1263.87282 -35.15781 10.51595 -29.19859
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 14.4764349 -14.9303585 -0.2231674 3.5229629 4.8819525 8.8155276
in kB 6.8722417 -7.0877280 -0.1059419 1.6724181 2.3175566 4.1849003
external PRESSURE = -0.1071427 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.521E+02 -.253E+03 0.973E+02 -.534E+02 0.257E+03 -.992E+02 0.595E+00 -.398E+01 0.124E+01 -.120E-01 -.346E-01 0.181E-01
-.306E+02 0.511E+02 -.267E+02 0.312E+02 -.498E+02 0.271E+02 -.790E+00 -.182E+01 -.718E+00 -.722E-02 0.133E-01 -.101E-01
0.149E+02 0.629E+01 -.492E+01 -.172E+02 -.110E+02 0.742E+01 0.208E+01 0.427E+01 -.227E+01 0.263E-02 -.224E-02 0.214E-02
0.452E+01 0.136E+02 -.161E+02 -.453E+01 -.144E+02 0.187E+02 0.362E-01 0.685E+00 -.241E+01 0.239E-02 0.128E-02 -.418E-03
-.567E+01 -.360E+02 0.579E+01 0.582E+01 0.360E+02 -.572E+01 -.683E-01 -.163E+00 0.301E-01 0.992E-03 -.848E-03 0.270E-03
-.191E+02 0.396E+02 0.153E+02 0.229E+02 -.439E+02 -.181E+02 -.346E+01 0.391E+01 0.238E+01 -.336E-02 0.351E-02 0.475E-03
-.398E+01 -.323E+01 -.372E+01 0.403E+01 0.326E+01 0.356E+01 0.909E-02 0.331E-01 -.274E-01 -.115E-02 0.162E-02 -.615E-03
0.626E+01 -.259E-01 0.169E+02 -.653E+01 0.131E+01 -.191E+02 0.293E+00 -.126E+01 0.207E+01 0.255E-02 0.509E-03 0.889E-03
0.335E+02 -.106E+02 0.828E+01 -.387E+02 0.123E+02 -.953E+01 0.499E+01 -.165E+01 0.126E+01 -.251E-01 0.874E-02 -.549E-02
0.160E+02 0.563E+02 0.363E+00 -.181E+02 -.619E+02 0.393E-01 0.212E+01 0.562E+01 -.398E+00 -.114E-02 0.962E-03 0.109E-02
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0.688E+01 0.818E+01 0.313E+01 -.672E+01 -.807E+01 -.292E+01 0.289E-01 -.344E-02 0.286E-01 0.262E-02 0.200E-03 0.188E-02
0.576E+01 0.136E+02 0.109E+02 -.105E+02 -.152E+02 -.121E+02 0.473E+01 0.150E+01 0.109E+01 -.563E-02 0.402E-02 0.478E-02
0.248E+01 0.114E+02 0.290E+01 -.222E+01 -.118E+02 -.312E+01 -.322E+00 0.563E+00 0.286E+00 0.238E-02 0.115E-02 0.403E-03
0.330E+01 0.250E+01 -.519E+01 -.534E+01 -.786E+01 0.666E+01 0.184E+01 0.482E+01 -.132E+01 -.208E-02 0.462E-03 -.127E-03
0.109E+02 0.608E+01 -.725E+01 -.135E+02 -.107E+02 0.953E+01 0.239E+01 0.418E+01 -.204E+01 0.453E-03 0.481E-02 -.476E-02
-.115E+01 -.469E+01 -.598E+00 0.115E+01 0.467E+01 0.593E+00 0.187E-02 0.103E-01 0.390E-02 -.117E-02 -.123E-02 -.541E-03
0.673E+01 -.594E+01 0.399E+01 -.662E+01 0.584E+01 -.401E+01 -.639E-02 0.107E-01 0.584E-02 0.508E-02 -.143E-03 0.168E-02
-.105E+02 -.310E+02 0.661E+01 0.125E+02 0.363E+02 -.813E+01 -.182E+01 -.472E+01 0.139E+01 -.200E-02 0.635E-03 -.730E-03
-.331E+02 0.225E-01 -.271E+00 0.379E+02 0.155E+01 0.138E+01 -.461E+01 -.158E+01 -.122E+01 -.768E-02 0.245E-02 0.346E-02
-.521E+02 -.129E+02 -.434E+02 0.557E+02 0.150E+02 0.463E+02 -.310E+01 -.265E+01 -.237E+01 -.439E-02 -.211E-02 -.138E-02
0.148E+02 0.872E+01 0.139E+02 -.181E+02 -.714E+01 -.166E+02 0.354E+01 -.173E+01 0.286E+01 -.119E-02 0.404E-02 0.268E-03
-.781E+01 -.262E+02 0.784E+01 0.105E+02 0.309E+02 -.101E+02 -.239E+01 -.423E+01 0.208E+01 0.100E-02 0.280E-02 -.332E-02
-.222E+01 0.741E+01 -.564E+02 0.287E+01 -.762E+01 0.611E+02 -.337E+00 0.943E+00 -.557E+01 0.454E-02 0.121E-02 -.395E-02
-.741E+01 -.124E+02 -.883E+01 0.739E+01 0.124E+02 0.882E+01 -.521E-01 -.214E-01 0.127E-01 0.168E-02 0.509E-03 -.101E-02
-.292E+01 -.272E+02 0.112E+02 0.524E+01 0.318E+02 -.137E+02 -.213E+01 -.421E+01 0.223E+01 0.153E-02 -.189E-02 0.123E-02
0.167E+01 0.846E+01 0.148E+01 -.159E+01 -.783E+01 -.122E+01 0.736E-02 -.160E-01 0.416E-02 -.103E-02 -.428E-02 -.202E-02
-.822E+00 -.322E+01 -.773E+00 0.811E+00 0.326E+01 0.707E+00 -.124E-01 0.662E-02 -.147E-01 0.115E-02 -.840E-03 0.189E-02
-.681E+02 -.115E+03 0.294E+02 0.776E+02 0.139E+03 -.314E+02 -.136E+02 -.352E+02 0.282E+01 -.955E-02 0.664E-02 0.224E-02
0.106E+03 0.589E+02 0.146E+03 -.121E+03 -.709E+02 -.188E+03 0.136E+02 0.111E+02 0.366E+02 0.119E-01 0.613E-02 -.847E-02
0.270E+03 0.557E+02 0.109E+03 -.341E+03 -.837E+02 -.133E+03 0.442E+02 0.175E+02 0.150E+02 0.119E-01 0.558E-02 0.737E-03
-.245E+03 -.138E+03 -.806E+02 0.311E+03 0.163E+03 0.104E+03 -.405E+02 -.133E+02 -.148E+02 0.679E-02 0.824E-02 -.654E-03
0.193E+02 0.639E+02 -.276E+01 -.298E+02 -.523E+02 0.112E+02 0.101E+02 -.119E+02 -.839E+01 -.130E-02 0.785E-02 -.123E-02
0.303E+02 0.130E+03 0.653E+01 -.280E+02 -.124E+03 -.698E+01 0.185E+01 0.483E+01 -.421E+00 -.599E-02 0.491E-02 0.409E-02
0.120E+03 -.156E+01 0.695E+02 -.125E+03 0.188E+01 -.730E+02 0.645E+01 -.192E+00 0.456E+01 0.235E-01 0.566E-02 0.116E-01
-.620E+02 0.158E+03 -.731E+02 0.573E+02 -.169E+03 0.699E+02 0.475E+01 0.106E+02 0.339E+01 -.802E-02 0.219E-02 0.184E-02
-.246E+02 0.154E+02 -.137E+02 0.406E+02 -.209E+02 0.175E+02 -.159E+02 0.542E+01 -.379E+01 0.672E-02 0.113E-02 0.419E-02
-.100E+03 0.208E+01 -.707E+02 0.105E+03 -.165E+01 0.744E+02 -.616E+01 -.460E+00 -.437E+01 -.269E-01 0.104E-01 -.244E-01
-.396E+02 -.525E+02 -.170E+03 0.427E+02 0.551E+02 0.178E+03 -.183E+01 -.246E+01 -.180E+01 0.140E-01 0.565E-02 -.110E-01
0.437E+01 0.719E+01 0.415E+01 -.442E+01 -.710E+01 -.430E+01 0.730E-01 -.141E+00 0.229E+00 0.304E-02 -.448E-02 0.940E-05
-----------------------------------------------------------------------------------------------
-.281E+01 0.140E+02 -.247E+02 -.355E-13 0.373E-13 0.152E-12 0.283E+01 -.141E+02 0.247E+02 -.218E-01 0.676E-01 -.178E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.73600 7.41664 7.85737 -0.661704 0.373630 -0.577640
-9.02004 -0.11826 24.06166 -0.153843 -0.549775 -0.331988
3.38457 4.91326 3.56031 -0.186447 -0.407547 0.241357
2.43107 13.32378 3.59868 0.030420 -0.107149 0.128811
2.22032 6.15342 10.28669 0.078943 -0.186125 0.105368
2.53253 0.71719 9.92033 0.403528 -0.362560 -0.373783
7.19803 4.80767 12.41229 0.052408 0.066140 -0.184578
2.34462 14.04789 1.94152 0.026853 0.026234 -0.177957
11.22422 3.71135 3.66703 -0.183411 0.066762 0.010755
5.43815 15.37314 0.68197 0.013442 0.010150 0.005116
5.61408 14.39714 4.79042 -0.271132 0.070501 -0.205676
-0.32668 15.44218 7.34350 0.187113 0.100849 0.240109
6.46745 1.62667 4.05867 0.029477 -0.006207 -0.050712
2.44250 13.58813 2.72526 -0.056874 0.087860 0.071628
6.44217 5.08779 1.49461 -0.200192 -0.540267 0.143512
12.39673 5.85266 1.77553 -0.267801 -0.468047 0.227848
7.08720 9.24740 14.65417 0.000609 -0.009838 -0.001689
1.12715 4.65310 6.19878 0.108703 -0.086724 -0.009833
6.69728 5.74999 1.30551 0.208042 0.600198 -0.132326
7.16002 1.85592 4.23030 0.195281 -0.009920 -0.106027
9.15199 6.46926 9.25504 0.505073 -0.532030 0.525480
5.06347 14.65686 4.33392 0.218544 -0.159450 0.205887
12.73029 6.44088 1.48706 0.269612 0.454283 -0.222870
14.55212 3.24339 0.41077 0.316971 0.727952 -0.836097
1.96719 4.75291 14.24998 -0.067836 -0.042254 0.002073
3.68152 5.50984 3.24510 0.192953 0.413779 -0.247647
5.63237 12.10999 7.87961 0.086756 0.611906 0.265742
13.96085 9.34935 6.36684 -0.021967 0.044146 -0.078831
6.29782 2.61889 0.51080 -4.119301 -10.682446 0.832766
14.11495 -11.87296 -16.71002 -1.525375 -0.851514 -5.530275
0.97046 19.02626 40.49845 -26.459150 -10.399058 -9.026980
46.85167 -40.62232 25.80078 26.275286 11.117754 8.886664
1.86130 1.47952 10.38428 -0.396930 -0.266708 0.070028
5.82085 1.38363 0.60943 4.114147 10.630105 -0.862694
4.52421 2.65795 5.53275 1.162492 0.135752 1.052157
8.43030 5.76414 8.72063 0.079962 0.095873 0.249961
12.26776 3.36268 3.93072 0.179280 -0.062757 -0.014892
35.60043 2.64700 -8.72943 -1.479879 -0.024835 -0.761487
14.47077 3.40030 14.32049 1.290254 0.169808 6.388890
-47.03876 56.80529 -12.31036 0.025694 -0.048469 0.079831
-----------------------------------------------------------------------------------
total drift: -0.005266 -0.004017 -0.015264
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -127.3041792596 eV
energy without entropy= -126.6288857125 energy(sigma->0) = -127.07908141
d Force = 0.3176203E+04[-0.125E+02, 0.636E+04] d Energy = 0.7895439E+03 0.239E+04
d Force = 0.3414986E+04[ 0.159E+03, 0.667E+04] d Ewald = 0.1089190E+04 0.233E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.103E+03 g(Stress)= 0.000E+00
retain information from N= 1 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 0.0020
eigenvalue spectrum of G is 0.0020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 1) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.3582513E+02 (-0.3824926E+03)
number of electron 98.0000019 magnetization
augmentation part 8.6680579 magnetization
free energy = -0.914790380355E+02 energy without entropy= -0.910075338363E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 2) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1093080E+03 (-0.7169000E+02)
number of electron 97.9999963 magnetization
augmentation part 9.2317171 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4170
0.4170
free energy = -0.200787052338E+03 energy without entropy= -0.200727658177E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 3) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.4904296E+02 (-0.3728242E+02)
number of electron 98.0000035 magnetization
augmentation part 10.1133016 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3154
0.3154 0.3154
free energy = -0.151744089213E+03 energy without entropy= -0.151795671364E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 4) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2157366E+02 (-0.6443788E+01)
number of electron 98.0000014 magnetization
augmentation part 9.7683726 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2836
0.2876 0.2876 0.2755
free energy = -0.130170433158E+03 energy without entropy= -0.129940039243E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 5) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1008896E+02 (-0.2016275E+01)
number of electron 98.0000000 magnetization
augmentation part 9.3147113 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2408
0.2987 0.2987 0.2498 0.1159
free energy = -0.120081472231E+03 energy without entropy= -0.119904357682E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 6) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.2968138E+01 (-0.1172552E+01)
number of electron 98.0000025 magnetization
augmentation part 9.8255528 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2792
0.4017 0.4017 0.3312 0.1823 0.0790
free energy = -0.117113334237E+03 energy without entropy= -0.116786080728E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 7) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1828743E+01 (-0.5825524E+00)
number of electron 97.9999973 magnetization
augmentation part 8.9198053 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2535
0.4255 0.4255 0.2592 0.2592 0.0921 0.0594
free energy = -0.115284591020E+03 energy without entropy= -0.114964504061E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 8) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.4609512E+01 (-0.1534964E+01)
number of electron 97.9999988 magnetization
augmentation part 8.8523269 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2527
0.4470 0.4470 0.2880 0.2880 0.1564 0.0712 0.0712
free energy = -0.110675079387E+03 energy without entropy= -0.110452224759E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 9) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1915256E+01 (-0.6285895E+00)
number of electron 98.0000015 magnetization
augmentation part 9.5549938 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2558
0.4868 0.4868 0.3393 0.3393 0.1763 0.0901 0.0640 0.0640
free energy = -0.108759823338E+03 energy without entropy= -0.108653414628E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 10) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1100055E+01 (-0.4052519E+00)
number of electron 98.0000021 magnetization
augmentation part 9.2604362 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2523
0.5087 0.5087 0.3441 0.3441 0.2313 0.1198 0.0782 0.0677 0.0677
free energy = -0.107659768106E+03 energy without entropy= -0.107447787512E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 11) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.3520607E+01 (-0.2435715E+01)
number of electron 98.0000020 magnetization
augmentation part 9.5771223 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2601
0.5907 0.5907 0.3202 0.3202 0.3201 0.1395 0.1089 0.0764 0.0675 0.0675
free energy = -0.111180375039E+03 energy without entropy= -0.111010422965E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 12) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1612417E+01 (-0.6566294E+00)
number of electron 98.0000015 magnetization
augmentation part 9.4723035 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2726
0.7018 0.7018 0.3466 0.3466 0.2121 0.1976 0.1976 0.0694 0.0694 0.0779
0.0779
free energy = -0.109567958007E+03 energy without entropy= -0.109394307947E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 13) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1568553E+01 (-0.7450358E+00)
number of electron 98.0000012 magnetization
augmentation part 9.1555865 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2798
0.7749 0.7749 0.3690 0.3690 0.2685 0.2685 0.1636 0.0842 0.0842 0.0694
0.0694 0.0615
free energy = -0.107999404585E+03 energy without entropy= -0.107774526695E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 14) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.5845257E-01 (-0.4398986E+00)
number of electron 98.0000002 magnetization
augmentation part 9.0408360 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2745
0.8090 0.8090 0.3851 0.3851 0.2935 0.2935 0.1599 0.0863 0.0863 0.0699
0.0699 0.0604 0.0604
free energy = -0.107940952018E+03 energy without entropy= -0.107628224098E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 15) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.8356370E+00 (-0.2227588E+00)
number of electron 98.0000014 magnetization
augmentation part 9.2312932 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3009
0.9588 0.9588 0.4443 0.4443 0.3296 0.3296 0.1543 0.1258 0.1258 0.0687
0.0687 0.0848 0.0698 0.0491
free energy = -0.107105314998E+03 energy without entropy= -0.106701458480E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 16) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.6590607E+00 (-0.3260144E+00)
number of electron 97.9999990 magnetization
augmentation part 8.8011522 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3200
1.1360 1.1360 0.4955 0.4955 0.3219 0.3219 0.1713 0.1713 0.1247 0.0874
0.0874 0.0684 0.0684 0.0659 0.0493
free energy = -0.107764375655E+03 energy without entropy= -0.107527682515E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 17) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.3549496E+00 (-0.3631244E+00)
number of electron 97.9999997 magnetization
augmentation part 8.7607876 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3247
1.2199 1.2199 0.5225 0.5225 0.3032 0.3032 0.2288 0.2288 0.1374 0.0685
0.0685 0.0877 0.0838 0.0838 0.0671 0.0495
free energy = -0.107409426066E+03 energy without entropy= -0.106925084114E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 18) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2636244E+00 (-0.1165794E+00)
number of electron 98.0000000 magnetization
augmentation part 8.7857027 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3282
1.2854 1.2854 0.5439 0.5439 0.3081 0.3081 0.2659 0.2659 0.1427 0.1060
0.1060 0.0684 0.0684 0.0827 0.0827 0.0658 0.0492
free energy = -0.107145801700E+03 energy without entropy= -0.106518460186E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 19) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.5792311E-01 (-0.1528948E+00)
number of electron 98.0000004 magnetization
augmentation part 9.0077858 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3474
1.4390 1.4390 0.5889 0.5889 0.3452 0.3452 0.2887 0.2887 0.1983 0.1172
0.1172 0.0685 0.0685 0.0863 0.0863 0.0718 0.0658 0.0494
free energy = -0.107087878590E+03 energy without entropy= -0.106637622190E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 20) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.1943211E+00 (-0.2458330E+00)
number of electron 98.0000004 magnetization
augmentation part 8.8455051 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3679
1.6277 1.5297 0.6388 0.6388 0.3919 0.3919 0.3245 0.3245 0.2491 0.1581
0.1160 0.1106 0.0685 0.0685 0.0850 0.0850 0.0680 0.0642 0.0494
free energy = -0.107282199697E+03 energy without entropy= -0.106842087088E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 21) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.2516389E+00 (-0.1227330E+00)
number of electron 97.9999987 magnetization
augmentation part 8.3511154 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3579
1.6061 1.6061 0.6264 0.6264 0.3959 0.3959 0.3392 0.2967 0.2967 0.1757
0.1110 0.1110 0.0685 0.0685 0.0879 0.0813 0.0813 0.0668 0.0668 0.0494
free energy = -0.107533838565E+03 energy without entropy= -0.107031564198E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 22) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.4767409E+00 (-0.7929711E-01)
number of electron 97.9999988 magnetization
augmentation part 8.5121717 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3613
2.1134 1.1964 0.6464 0.6464 0.4489 0.4489 0.3170 0.3170 0.2344 0.2344
0.1467 0.1222 0.1222 0.1039 0.0685 0.0685 0.0852 0.0852 0.0680 0.0647
0.0494
free energy = -0.107057097710E+03 energy without entropy= -0.106512181872E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 23) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1514710E+00 (-0.8022114E-01)
number of electron 98.0000002 magnetization
augmentation part 8.8424392 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3687
2.3138 1.0622 0.7227 0.7227 0.4683 0.4683 0.3381 0.3381 0.2702 0.2702
0.1931 0.1325 0.1325 0.1091 0.0685 0.0685 0.0860 0.0860 0.0789 0.0494
0.0683 0.0647
free energy = -0.106905626739E+03 energy without entropy= -0.106348941151E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 24) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.8108274E+00 (-0.1636038E+00)
number of electron 98.0000014 magnetization
augmentation part 8.8152914 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3570
2.3143 1.0653 0.7123 0.7123 0.4816 0.4816 0.3399 0.3399 0.2814 0.2814
0.1932 0.1427 0.1223 0.1157 0.0685 0.0685 0.0863 0.0863 0.0791 0.0684
0.0648 0.0494 0.0568
free energy = -0.107716454187E+03 energy without entropy= -0.107185978788E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 25) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.5999940E+00 (-0.2072661E-01)
number of electron 98.0000012 magnetization
augmentation part 8.8788122 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3524
2.3195 1.0657 0.7188 0.7188 0.5090 0.5090 0.3533 0.3533 0.2700 0.2700
0.1761 0.1446 0.1446 0.1199 0.1199 0.1040 0.0685 0.0685 0.0846 0.0846
0.0494 0.0645 0.0685 0.0718
free energy = -0.107116460173E+03 energy without entropy= -0.106548666257E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 26) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1356926E+00 (-0.1277782E-01)
number of electron 98.0000010 magnetization
augmentation part 8.8921801 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3628
2.3662 1.0478 0.6991 0.6991 0.6005 0.6005 0.3668 0.3668 0.3151 0.3151
0.2344 0.2344 0.1884 0.1458 0.1172 0.1172 0.0685 0.0685 0.0938 0.0854
0.0854 0.0494 0.0645 0.0683 0.0722
free energy = -0.106980767573E+03 energy without entropy= -0.106413095517E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 27) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.3147683E-01 (-0.3712225E-01)
number of electron 98.0000012 magnetization
augmentation part 9.0475317 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3744
2.3883 0.9998 0.9495 0.9495 0.5947 0.5947 0.3944 0.3944 0.2882 0.2882
0.2827 0.2827 0.2062 0.1525 0.1165 0.1165 0.0685 0.0685 0.0494 0.0854
0.0854 0.0918 0.0833 0.0645 0.0685 0.0711
free energy = -0.106949290742E+03 energy without entropy= -0.106442923873E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 28) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.5787292E-01 (-0.5099542E-01)
number of electron 98.0000008 magnetization
augmentation part 8.8540958 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3808
2.4269 1.0234 1.0234 0.9396 0.6245 0.6245 0.4076 0.4076 0.3306 0.3306
0.3000 0.3000 0.2260 0.1739 0.1739 0.1168 0.1168 0.0685 0.0685 0.0972
0.0853 0.0853 0.0494 0.0784 0.0645 0.0689 0.0689
free energy = -0.107007163663E+03 energy without entropy= -0.106472775373E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 29) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.8870602E-01 (-0.1308246E-01)
number of electron 98.0000007 magnetization
augmentation part 8.9308412 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3970
2.4268 1.3402 1.1520 0.6615 0.6615 0.6307 0.6307 0.4004 0.4004 0.3447
0.3447 0.2984 0.2984 0.2084 0.1750 0.1750 0.1168 0.1168 0.0685 0.0685
0.0970 0.0853 0.0853 0.0494 0.0782 0.0645 0.0689 0.0689
free energy = -0.106918457647E+03 energy without entropy= -0.106374929297E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 30) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2108218E-01 (-0.4426205E-02)
number of electron 98.0000006 magnetization
augmentation part 8.9426589 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4030
2.4267 1.1001 1.1001 0.8516 0.8516 0.6195 0.6195 0.4140 0.4140 0.4143
0.4143 0.3204 0.2986 0.2986 0.2141 0.1868 0.1753 0.1169 0.1169 0.0685
0.0685 0.0970 0.0853 0.0853 0.0494 0.0783 0.0645 0.0689 0.0689
free energy = -0.106939539823E+03 energy without entropy= -0.106382299214E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 31) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.8137824E-02 (-0.2357907E-02)
number of electron 98.0000007 magnetization
augmentation part 8.9238108 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4430
2.5519 1.7809 1.1459 1.0428 1.0428 0.6202 0.6202 0.4180 0.4180 0.4332
0.4332 0.3228 0.3228 0.2998 0.2998 0.1974 0.1974 0.1739 0.1169 0.1169
0.0685 0.0685 0.0970 0.0853 0.0853 0.0494 0.0783 0.0645 0.0689 0.0689
free energy = -0.106931401999E+03 energy without entropy= -0.106399425626E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 32) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1788941E-02 (-0.2350840E-02)
number of electron 98.0000008 magnetization
augmentation part 8.9794687 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4600
2.6646 1.7043 1.7043 0.8673 0.8673 0.6264 0.6264 0.6151 0.6151 0.4108
0.4108 0.3414 0.3414 0.3006 0.3006 0.3233 0.1992 0.1992 0.1731 0.1169
0.1169 0.0685 0.0685 0.0970 0.0853 0.0853 0.0494 0.0783 0.0645 0.0689
0.0689
free energy = -0.106933190940E+03 energy without entropy= -0.106407680591E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 33) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.3308194E-03 (-0.4559255E-03)
number of electron 98.0000008 magnetization
augmentation part 8.9587070 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4936
2.6877 1.9514 1.9514 0.9599 0.9599 0.7973 0.7973 0.6262 0.6262 0.4111
0.4111 0.3852 0.3852 0.3528 0.3528 0.3001 0.3001 0.1990 0.1990 0.1731
0.1169 0.1169 0.0685 0.0685 0.0970 0.0853 0.0853 0.0494 0.0783 0.0645
0.0689 0.0689
free energy = -0.106932860121E+03 energy without entropy= -0.106407166137E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 34) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1773527E-02 (-0.4451474E-03)
number of electron 98.0000007 magnetization
augmentation part 8.9593541 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5034
2.7055 2.1424 2.1424 0.9895 0.9895 0.7727 0.7727 0.6247 0.6247 0.4115
0.4115 0.4519 0.4519 0.3002 0.3002 0.3324 0.3324 0.3174 0.1991 0.1991
0.1731 0.1169 0.1169 0.0685 0.0685 0.0970 0.0853 0.0853 0.0494 0.0783
0.0645 0.0689 0.0689
free energy = -0.106934633647E+03 energy without entropy= -0.106407827724E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 35) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.6722069E-03 (-0.1167423E-03)
number of electron 98.0000008 magnetization
augmentation part 8.9705970 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5175
2.7819 2.2288 2.2288 0.9845 0.9845 0.7348 0.7348 0.6227 0.6227 0.6120
0.6120 0.4114 0.4114 0.4423 0.3508 0.3463 0.3463 0.3002 0.3002 0.1990
0.1990 0.1731 0.1169 0.1169 0.0685 0.0685 0.0970 0.0853 0.0853 0.0494
0.0783 0.0645 0.0689 0.0689
free energy = -0.106935305854E+03 energy without entropy= -0.106407954523E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 36) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.8070597E-03 (-0.1318420E-03)
number of electron 98.0000008 magnetization
augmentation part 8.9672594 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5291
2.8377 2.1297 2.1297 1.1782 1.1782 0.8373 0.8373 0.6243 0.6243 0.6168
0.6168 0.4927 0.4114 0.4114 0.4167 0.3458 0.3458 0.3453 0.3002 0.3002
0.1990 0.1990 0.1731 0.1169 0.1169 0.0685 0.0685 0.0970 0.0853 0.0853
0.0494 0.0783 0.0645 0.0689 0.0689
free energy = -0.106934498795E+03 energy without entropy= -0.106408180678E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 37) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.4333281E-03 (-0.3736433E-04)
number of electron 98.0000008 magnetization
augmentation part 8.9586045 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5520
2.7952 2.4470 1.9179 1.9179 0.9930 0.9194 0.9194 0.6246 0.6246 0.6491
0.6491 0.5306 0.5306 0.4114 0.4114 0.3002 0.3002 0.3442 0.3442 0.3514
0.3514 0.1990 0.1990 0.1731 0.1169 0.1169 0.0685 0.0685 0.0970 0.0853
0.0853 0.0494 0.0783 0.0645 0.0689 0.0689
free energy = -0.106934932123E+03 energy without entropy= -0.106404330332E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 38) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.2914737E-03 (-0.1515616E-04)
number of electron 98.0000008 magnetization
augmentation part 8.9627551 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5642
2.6696 2.6696 2.4765 1.4086 1.0789 1.0789 0.7845 0.7288 0.7288 0.6242
0.6242 0.5974 0.5974 0.4114 0.4114 0.4097 0.4097 0.3002 0.3002 0.3453
0.3453 0.3369 0.1990 0.1990 0.1731 0.1169 0.1169 0.0685 0.0685 0.0970
0.0853 0.0853 0.0494 0.0783 0.0645 0.0689 0.0689
free energy = -0.106935223596E+03 energy without entropy= -0.106407316390E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 39) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) :-0.5428875E-04 (-0.1954920E-04)
number of electron 98.0000008 magnetization
augmentation part 8.9577896 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5787
2.8573 2.8573 2.3891 1.4896 1.2179 1.2179 0.7887 0.7887 0.6242 0.6242
0.5993 0.5993 0.5543 0.5543 0.4114 0.4114 0.4542 0.3002 0.3002 0.3452
0.3452 0.3836 0.3364 0.1990 0.1990 0.1731 0.1169 0.1169 0.0685 0.0685
0.0970 0.0853 0.0853 0.0494 0.0783 0.0645 0.0689 0.0689
free energy = -0.106935277885E+03 energy without entropy= -0.106405769458E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 40) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.8426774E-04 (-0.1294952E-04)
number of electron 98.0000008 magnetization
augmentation part 8.9623402 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6038
2.8115 2.7079 2.7079 2.0470 1.1547 1.1547 0.8434 0.8434 0.8551 0.6242
0.6242 0.6231 0.6231 0.6423 0.5421 0.4113 0.4113 0.3002 0.3002 0.3453
0.3453 0.3760 0.3760 0.3378 0.1990 0.1990 0.1731 0.1169 0.1169 0.0685
0.0685 0.0970 0.0853 0.0853 0.0494 0.0783 0.0645 0.0689 0.0689
free energy = -0.106935362153E+03 energy without entropy= -0.106405574975E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 41) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) :-0.2822553E-04 (-0.8770351E-05)
number of electron 98.0000008 magnetization
augmentation part 8.9639595 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6070
2.8089 2.8089 2.7610 1.7543 1.7140 1.0670 0.8755 0.8755 0.6242 0.6242
0.6591 0.6591 0.6745 0.6745 0.4113 0.4113 0.5003 0.3002 0.3002 0.4100
0.4100 0.3453 0.3453 0.3873 0.3381 0.1990 0.1990 0.1731 0.1169 0.1169
0.0685 0.0685 0.0970 0.0853 0.0853 0.0494 0.0783 0.0645 0.0689 0.0689
free energy = -0.106935390378E+03 energy without entropy= -0.106407067390E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 42) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.1776187E-04 (-0.8710129E-05)
number of electron 98.0000008 magnetization
augmentation part 8.9590517 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6249
2.9062 2.8106 2.8106 2.0276 1.7509 1.0931 0.9745 0.9745 0.7574 0.7574
0.6242 0.6242 0.6381 0.6381 0.5445 0.5445 0.4114 0.4114 0.3002 0.3002
0.3926 0.3926 0.3453 0.3453 0.3687 0.3386 0.1990 0.1990 0.1731 0.1169
0.1169 0.0685 0.0685 0.0970 0.0853 0.0853 0.0494 0.0783 0.0645 0.0689
0.0689
free energy = -0.106935408140E+03 energy without entropy= -0.106405156957E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 43) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.4570750E-04 (-0.8238817E-06)
number of electron 98.0000008 magnetization
augmentation part 8.9589924 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6624
3.8479 2.8668 2.8668 2.3957 1.4683 1.4683 0.8416 0.8416 0.8496 0.8496
0.6242 0.6242 0.6707 0.6707 0.6441 0.6441 0.4114 0.4114 0.5105 0.3002
0.3002 0.3946 0.3946 0.3453 0.3453 0.3560 0.3387 0.1990 0.1990 0.1731
0.1169 0.1169 0.0685 0.0685 0.0970 0.0853 0.0853 0.0494 0.0783 0.0645
0.0689 0.0689
free energy = -0.106935453848E+03 energy without entropy= -0.106405508590E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 44) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.2232859E-04 (-0.2581208E-05)
number of electron 98.0000008 magnetization
augmentation part 8.9616315 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6856
4.1485 2.8757 2.8757 2.6162 1.6925 1.4268 1.0003 1.0003 0.8531 0.8531
0.6242 0.6242 0.6835 0.6835 0.6670 0.6670 0.4114 0.4114 0.5214 0.5214
0.3002 0.3002 0.3997 0.3997 0.3452 0.3452 0.3385 0.3555 0.1990 0.1990
0.1731 0.1169 0.1169 0.0685 0.0685 0.0970 0.0853 0.0853 0.0494 0.0783
0.0645 0.0689 0.0689
free energy = -0.106935476176E+03 energy without entropy= -0.106406536708E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 45) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.1358122E-04 (-0.8477536E-06)
number of electron 98.0000008 magnetization
augmentation part 8.9603010 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7127
5.0376 2.8866 2.8866 2.5765 1.8480 1.5750 1.0327 1.0327 0.9584 0.8119
0.8119 0.6242 0.6242 0.6690 0.6690 0.5967 0.5967 0.4114 0.4114 0.4872
0.4872 0.3002 0.3002 0.4003 0.4003 0.3452 0.3452 0.3551 0.3384 0.1990
0.1990 0.1731 0.1169 0.1169 0.0685 0.0685 0.0970 0.0853 0.0853 0.0494
0.0783 0.0645 0.0689 0.0689
free energy = -0.106935489758E+03 energy without entropy= -0.106405974854E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 46) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.9925649E-05 (-0.3629062E-06)
number of electron 98.0000008 magnetization
augmentation part 8.9603010 magnetization
free energy = -0.106935499683E+03 energy without entropy= -0.106406307064E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201 0.7089 0.6991
(the norm of the test charge is 1.0000)
1-112.2649 2 -79.9411 3 -40.4927 4 -42.8531 5 -41.4468
6 -42.9108 7 -41.7069 8 -42.8674 9 -43.0608 10 -44.4709
11 -41.0072 12 -41.4457 13 -40.3394 14 -43.1320 15 -40.2692
16 -41.2720 17 -41.2899 18 -41.5920 19 -40.2449 20 -40.2795
21 -42.7207 22 -41.0140 23 -41.2783 24 -52.6753 25 -41.6152
26 -40.4913 27 -41.8712 28 -41.2295 29 -73.8293 30 -75.0776
31 -75.0056 32 -74.9177 33 -61.9645 34 -60.3755 35 -58.1782
36 -59.7520 37 -61.8206 38 -58.2688 39 -61.6139 40 -62.5731
E-fermi : -5.5960 XC(G=0): -2.3638 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.7901 2.00000
2 -26.7481 2.00000
3 -26.6802 2.00000
4 -26.5836 2.00000
5 -26.4865 2.00000
6 -20.9743 2.00000
7 -20.5539 2.00000
8 -19.3316 2.00000
9 -17.6434 2.00000
10 -17.4949 2.00000
11 -17.1944 2.00000
12 -17.1277 2.00000
13 -16.2855 2.00000
14 -16.0738 2.00000
15 -15.9081 2.00000
16 -14.7997 2.00000
17 -14.0652 2.00000
18 -12.8351 2.00000
19 -10.6907 2.00000
20 -10.0231 2.00000
21 -9.8704 2.00000
22 -9.5367 2.00000
23 -9.3446 2.00000
24 -9.2230 2.00000
25 -9.0177 2.00000
26 -8.6586 2.00000
27 -7.8817 2.00000
28 -7.8132 2.00000
29 -7.7556 2.00000
30 -7.6471 2.00000
31 -7.6248 2.00000
32 -7.4261 2.00000
33 -7.2733 2.00000
34 -7.0588 2.00000
35 -6.8410 2.00000
36 -6.1561 2.00055
37 -5.9948 2.01631
38 -5.8691 2.06590
39 -5.8585 2.06882
40 -5.8119 2.06308
41 -5.7709 2.01346
42 -5.7517 1.96869
43 -5.6793 1.64190
44 -5.6641 1.54122
45 -5.6566 1.48791
46 -5.6392 1.35598
47 -5.6344 1.31848
48 -5.6043 1.06985
49 -5.5849 0.90638
50 -5.5652 0.74262
51 -5.5585 0.68838
52 -5.5520 0.63719
53 -5.5492 0.61600
54 -5.5339 0.50180
55 -5.5211 0.41248
56 -5.5125 0.35713
57 -5.4984 0.27311
58 -5.4862 0.20861
59 -5.4755 0.15788
60 -5.4190 -0.01747
61 -5.3365 -0.06945
62 -5.2285 -0.02607
63 -5.0482 -0.00075
64 -4.1762 -0.00000
65 -3.9283 -0.00000
66 -3.4505 -0.00000
67 -2.9817 -0.00000
68 -2.6932 -0.00000
69 -1.8173 -0.00000
70 -1.8002 -0.00000
71 -0.5604 -0.00000
72 -0.4243 -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
-26.072 -0.028 0.072 -0.070 -0.004 8.131 0.014 -0.034
-0.028 -26.035 -0.045 -0.059 0.071 0.014 8.113 0.021
0.072 -0.045 -26.093 -0.010 0.068 -0.034 0.021 8.141
-0.070 -0.059 -0.010 -26.147 -0.017 0.034 0.028 0.005
-0.004 0.071 0.068 -0.017 -26.067 0.002 -0.034 -0.033
8.131 0.014 -0.034 0.034 0.002 2.163 -0.003 0.013
0.014 8.113 0.021 0.028 -0.034 -0.003 2.171 -0.008
-0.034 0.021 8.141 0.005 -0.033 0.013 -0.008 2.159
0.034 0.028 0.005 8.167 0.009 -0.014 -0.012 -0.002
0.002 -0.034 -0.033 0.009 8.129 0.000 0.014 0.012
-0.003 -0.004 -0.001 0.001 -0.003 0.011 0.013 0.002
0.012 0.014 0.003 0.001 0.012 -0.020 -0.024 -0.004
-0.002 -0.002 -0.001 -0.000 -0.001 0.007 0.008 0.005
-0.000 0.001 -0.002 -0.002 -0.000 -0.002 -0.010 0.006
0.001 -0.000 0.001 -0.002 -0.002 -0.010 -0.002 -0.003
-0.003 -0.003 -0.001 0.000 -0.002 0.011 0.013 0.009
0.000 0.002 -0.004 -0.003 -0.000 -0.003 -0.017 0.010
0.002 0.000 0.002 -0.003 -0.003 -0.017 -0.003 -0.005
total augmentation occupancy for first ion, spin component: 1
2.003 0.002 0.001 -0.001 0.001 0.009 0.008 0.004 -0.004 0.005 -0.010 -0.011 0.068 -0.022 -0.007 -0.033
0.002 2.003 0.001 -0.001 0.001 0.008 0.012 0.002 -0.004 0.008 -0.012 -0.013 0.080 -0.025 -0.022 -0.040
0.001 0.001 2.001 0.000 0.000 0.004 0.002 0.005 -0.000 0.003 -0.003 -0.003 0.022 -0.006 -0.020 -0.010
-0.001 -0.001 0.000 2.002 0.000 -0.004 -0.004 -0.000 0.004 -0.001 0.003 0.000 -0.023 0.021 0.013 0.010
0.001 0.001 0.000 0.000 2.002 0.005 0.008 0.003 -0.001 0.009 -0.008 -0.010 0.055 -0.035 -0.015 -0.026
0.009 0.008 0.004 -0.004 0.005 0.025 0.015 0.012 -0.012 0.010 -0.032 -0.009 0.184 -0.051 -0.151 -0.051
0.008 0.012 0.002 -0.004 0.008 0.015 0.033 0.002 -0.012 0.023 -0.040 -0.011 0.233 -0.192 -0.050 -0.066
0.004 0.002 0.005 -0.000 0.003 0.012 0.002 0.015 0.002 0.014 -0.015 -0.004 0.131 0.049 -0.058 -0.030
-0.004 -0.004 -0.000 0.004 -0.001 -0.012 -0.012 0.002 0.013 0.003 0.028 0.005 -0.052 0.087 0.090 0.021
0.005 0.008 0.003 -0.001 0.009 0.010 0.023 0.014 0.003 0.035 -0.029 -0.008 0.265 -0.072 0.006 -0.064
-0.010 -0.012 -0.003 0.003 -0.008 -0.032 -0.040 -0.015 0.028 -0.029 2.005 0.014 -0.184 0.129 0.125 0.144
-0.011 -0.013 -0.003 0.000 -0.010 -0.009 -0.011 -0.004 0.005 -0.008 0.014 0.005 -0.099 0.052 0.042 0.031
0.068 0.080 0.022 -0.023 0.055 0.184 0.233 0.131 -0.052 0.265 -0.184 -0.099 2.571 -0.896 -0.715 -0.648
-0.022 -0.025 -0.006 0.021 -0.035 -0.051 -0.192 0.049 0.087 -0.072 0.129 0.052 -0.896 1.386 0.161 0.265
-0.007 -0.022 -0.020 0.013 -0.015 -0.151 -0.050 -0.058 0.090 0.006 0.125 0.042 -0.715 0.161 1.100 0.203
-0.033 -0.040 -0.010 0.010 -0.026 -0.051 -0.066 -0.030 0.021 -0.064 0.144 0.031 -0.648 0.265 0.203 0.191
0.010 0.009 0.004 -0.010 0.017 0.026 0.044 -0.001 -0.025 0.018 -0.085 -0.018 0.263 -0.265 -0.127 -0.094
-0.000 0.010 0.009 -0.005 0.007 0.034 0.025 0.008 -0.025 0.005 -0.074 -0.015 0.202 -0.127 -0.216 -0.074
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald -31.77724 -494.55185 502.81432 18.02972 -167.67656 103.53971
Hartree 1383.63248 829.13785 1873.86587 -0.75333 -89.28851 -26.28375
E(xc) -354.44874 -353.65080 -354.14700 0.03630 -0.73207 0.80557
Local -2420.15325 -1410.32430 -3438.07284 7.72692 245.48416 -43.25964
n-local -29.01260 -22.45791 -25.47907 -2.44404 -4.52991 3.36349
augment 188.77637 187.51602 188.00163 0.28229 0.42863 -0.51539
Kinetic 1244.78989 1223.52958 1240.46059 -28.61426 11.50307 -36.04252
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.0852285 -28.6935422 -0.4486420 -5.7364068 -4.8111944 1.6074701
in kB -2.8887749 -13.6213757 -0.2129790 -2.7231825 -2.2839664 0.7630970
external PRESSURE = -5.5743765 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.511E+02 -.253E+03 0.101E+03 -.522E+02 0.257E+03 -.103E+03 0.471E+00 -.429E+01 0.122E+01 -.999E-03 0.901E-02 -.722E-02
-.279E+02 0.503E+02 -.269E+02 0.285E+02 -.487E+02 0.272E+02 -.701E+00 -.220E+01 -.714E+00 -.788E-03 -.835E-03 -.757E-03
0.147E+02 0.561E+01 -.471E+01 -.160E+02 -.847E+01 0.627E+01 0.180E+01 0.372E+01 -.199E+01 -.198E-03 -.119E-03 -.366E-03
0.448E+01 0.137E+02 -.159E+02 -.447E+01 -.144E+02 0.183E+02 0.216E-01 0.700E+00 -.237E+01 -.112E-02 -.726E-04 -.508E-03
0.130E+02 -.283E+02 0.121E+02 -.116E+02 0.263E+02 -.106E+02 0.497E+00 -.638E+00 0.513E+00 -.358E-02 -.693E-04 -.107E-02
-.184E+02 0.353E+02 0.138E+02 0.214E+02 -.384E+02 -.163E+02 -.326E+01 0.349E+01 0.209E+01 -.356E-02 0.132E-02 0.494E-03
-.502E+01 -.295E+01 -.423E+01 0.502E+01 0.298E+01 0.406E+01 0.191E-01 0.348E-01 -.281E-01 0.492E-03 -.277E-03 0.574E-03
0.622E+01 0.988E-01 0.169E+02 -.645E+01 0.108E+01 -.190E+02 0.273E+00 -.121E+01 0.204E+01 -.101E-02 -.218E-03 0.158E-03
0.328E+02 -.105E+02 0.815E+01 -.374E+02 0.120E+02 -.922E+01 0.477E+01 -.158E+01 0.118E+01 0.448E-04 -.185E-03 -.240E-03
0.163E+02 0.564E+02 0.344E+00 -.184E+02 -.620E+02 0.605E-01 0.212E+01 0.562E+01 -.403E+00 -.300E-03 0.141E-03 0.255E-03
-.167E+02 0.226E+02 -.989E+01 0.212E+02 -.247E+02 0.137E+02 -.390E+01 0.177E+01 -.330E+01 -.346E-03 -.575E-04 -.108E-02
0.603E+01 0.883E+01 0.371E+01 -.594E+01 -.869E+01 -.354E+01 0.189E-01 -.116E-01 0.172E-01 -.591E-03 0.104E-02 0.976E-03
0.572E+01 0.136E+02 0.109E+02 -.101E+02 -.150E+02 -.119E+02 0.467E+01 0.144E+01 0.101E+01 -.672E-04 0.275E-03 -.444E-03
0.269E+01 0.110E+02 0.291E+01 -.246E+01 -.114E+02 -.314E+01 -.289E+00 0.498E+00 0.285E+00 -.112E-02 -.983E-04 -.117E-03
0.286E+01 0.135E+01 -.521E+01 -.396E+01 -.430E+01 0.597E+01 0.156E+01 0.410E+01 -.111E+01 -.936E-04 -.354E-03 0.826E-04
0.103E+02 0.510E+01 -.647E+01 -.118E+02 -.774E+01 0.775E+01 0.206E+01 0.358E+01 -.174E+01 0.440E-03 -.496E-04 -.384E-03
-.123E+01 -.490E+01 -.769E+00 0.123E+01 0.488E+01 0.762E+00 0.406E-02 0.113E-01 0.507E-02 0.993E-04 -.319E-04 0.260E-03
0.591E+01 -.612E+01 0.295E+01 -.585E+01 0.602E+01 -.289E+01 -.167E-01 0.137E-01 -.976E-02 -.896E-03 -.644E-03 0.116E-02
-.100E+02 -.298E+02 0.596E+01 0.111E+02 0.327E+02 -.678E+01 -.154E+01 -.400E+01 0.117E+01 -.876E-04 -.609E-03 0.219E-03
-.330E+02 0.110E+00 -.250E+00 0.375E+02 0.133E+01 0.125E+01 -.452E+01 -.155E+01 -.118E+01 0.943E-04 0.193E-03 -.452E-03
-.518E+02 -.126E+02 -.427E+02 0.554E+02 0.146E+02 0.456E+02 -.317E+01 -.256E+01 -.241E+01 0.227E-02 0.653E-03 0.128E-02
0.154E+02 0.847E+01 0.144E+02 -.199E+02 -.632E+01 -.180E+02 0.387E+01 -.190E+01 0.314E+01 -.572E-03 0.467E-04 -.837E-03
-.749E+01 -.253E+02 0.767E+01 0.901E+01 0.280E+02 -.899E+01 -.205E+01 -.362E+01 0.179E+01 0.410E-03 0.622E-04 -.302E-03
-.177E+01 0.962E+01 -.627E+02 0.401E+01 -.180E+02 0.111E+03 -.690E+00 0.253E+01 -.144E+02 -.137E-03 -.165E-03 -.113E-02
-.478E+01 -.112E+02 -.735E+01 0.457E+01 0.111E+02 0.686E+01 -.706E-01 -.341E-01 0.503E-02 -.132E-02 -.448E-03 -.114E-03
-.232E+01 -.263E+02 0.106E+02 0.373E+01 0.291E+02 -.121E+02 -.186E+01 -.367E+01 0.196E+01 -.302E-03 -.472E-04 -.259E-03
0.179E+01 0.898E+01 0.163E+01 -.170E+01 -.828E+01 -.134E+01 0.835E-02 -.810E-02 0.738E-02 -.589E-03 -.224E-02 -.115E-02
-.103E+01 -.309E+01 -.884E+00 0.102E+01 0.313E+01 0.820E+00 -.130E-01 0.901E-02 -.168E-01 0.427E-04 0.479E-03 -.545E-03
-.677E+02 -.114E+03 0.285E+02 0.773E+02 0.139E+03 -.305E+02 -.136E+02 -.353E+02 0.284E+01 0.697E-04 0.798E-04 0.786E-03
0.606E+02 0.265E+02 0.479E+02 -.656E+02 -.297E+02 -.612E+02 0.826E+01 0.544E+01 0.244E+02 0.315E-02 0.136E-02 -.159E-01
0.451E+02 -.168E+02 0.430E+02 -.459E+02 0.174E+02 -.428E+02 0.173E+01 -.120E+01 -.193E+00 -.418E-02 -.233E-02 0.130E-02
-.141E+02 -.385E+02 -.157E+02 0.198E+02 0.321E+02 0.194E+02 -.794E+01 0.874E+01 -.532E+01 -.131E-01 -.415E-02 0.471E-04
0.150E+02 0.352E+02 -.514E+01 -.249E+02 -.253E+02 0.160E+02 0.946E+01 -.956E+01 -.105E+02 -.172E-01 0.967E-02 0.688E-03
0.314E+02 0.132E+03 0.630E+01 -.292E+02 -.126E+03 -.674E+01 0.185E+01 0.481E+01 -.418E+00 -.554E-03 0.379E-03 0.887E-03
0.147E+03 -.340E+01 0.867E+02 -.158E+03 0.400E+01 -.941E+02 0.183E+01 -.248E+00 0.122E+01 -.142E-02 0.868E-03 -.293E-02
-.614E+02 0.156E+03 -.722E+02 0.567E+02 -.166E+03 0.690E+02 0.488E+01 0.103E+02 0.346E+01 0.258E-02 -.144E-02 0.537E-03
-.238E+02 0.150E+02 -.124E+02 0.395E+02 -.203E+02 0.160E+02 -.159E+02 0.545E+01 -.374E+01 0.139E-02 -.165E-02 -.514E-04
-.124E+03 0.296E+01 -.898E+02 0.134E+03 -.296E+01 0.972E+02 -.122E+01 -.222E+00 -.879E+00 -.103E-02 0.258E-02 -.469E-02
-.719E+01 -.262E+02 -.329E+02 0.471E+01 0.309E+02 -.808E+00 -.192E+01 -.773E+00 -.114E+02 -.488E-03 -.749E-03 -.478E-02
0.401E+01 0.727E+01 0.441E+01 -.406E+01 -.718E+01 -.456E+01 0.734E-01 -.143E+00 0.231E+00 0.125E-02 0.136E-02 -.108E-02
-----------------------------------------------------------------------------------------------
0.126E+02 0.125E+02 0.135E+02 -.133E-13 -.355E-14 -.338E-13 -.125E+02 -.125E+02 -.135E+02 -.434E-01 0.127E-01 -.367E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.73600 7.41664 7.85737 -0.640312 0.339629 -0.540483
-9.02746 -0.14478 24.04565 -0.145435 -0.665092 -0.329206
3.37558 4.89360 3.57195 0.444443 0.861954 -0.431640
2.43253 13.31861 3.60488 0.027286 -0.065528 0.021587
2.22413 6.14444 10.29178 1.881312 -2.670821 2.099508
2.55198 0.69971 9.90230 -0.229294 0.392541 -0.393706
7.20056 4.81085 12.40339 0.012602 0.068724 -0.200119
2.34593 14.04917 1.93292 0.035790 -0.034090 -0.057766
11.21536 3.71458 3.66754 0.226613 -0.070931 0.107411
5.43866 15.37331 0.68225 0.016392 0.025336 0.000924
5.60096 14.40056 4.78047 0.573922 -0.324884 0.496212
-0.31766 15.44704 7.35508 0.112055 0.132703 0.189798
6.46886 1.62637 4.05622 0.283408 0.074508 0.004436
2.43975 13.59236 2.72874 -0.063600 0.107842 0.055739
6.43251 5.06173 1.50154 0.450572 1.149203 -0.338505
12.38381 5.83009 1.78652 0.531409 0.940097 -0.461878
7.08723 9.24692 14.65409 0.000804 -0.009765 -0.001349
1.13239 4.64892 6.19830 0.038031 -0.085833 0.051529
6.70731 5.77893 1.29911 -0.442183 -1.089387 0.347748
7.16946 1.85545 4.22518 -0.026628 -0.105550 -0.183738
9.17635 6.44360 9.28038 0.379238 -0.602080 0.422076
5.07406 14.64915 4.34388 -0.625834 0.242138 -0.493121
12.74329 6.46279 1.47631 -0.529299 -0.956477 0.466759
14.56740 3.27850 0.37043 1.552992 -5.826580 33.681751
1.96392 4.75087 14.25008 -0.277157 -0.184456 -0.482579
3.69083 5.52980 3.23316 -0.437692 -0.860106 0.430175
5.63655 12.13950 7.89242 0.093462 0.689216 0.296524
13.95979 9.35148 6.36304 -0.023022 0.046622 -0.081387
6.29712 2.61640 0.51010 -4.079123 -10.591497 0.826873
14.04136 -11.91404 -16.97681 3.288503 2.194073 11.099328
-0.30614 18.52456 40.06290 0.907983 -0.574672 0.059710
48.11940 -40.08595 26.22956 -2.286127 2.331150 -1.653466
1.84217 1.46665 10.38765 -0.410860 0.372104 0.359692
5.82142 1.38392 0.60866 4.072757 10.529200 -0.854270
4.58033 2.66450 5.58353 -9.405448 0.351582 -6.218123
8.43415 5.76876 8.73268 0.184399 0.186860 0.325548
12.27642 3.35965 3.93001 -0.225259 0.074241 -0.111349
35.52900 2.64581 -8.76619 9.098991 -0.223759 6.471188
14.53303 3.40850 14.62870 -4.391583 3.880505 -45.060747
-47.03752 56.80295 -12.30651 0.025890 -0.048723 0.078914
-----------------------------------------------------------------------------------
total drift: 0.006290 -0.002961 0.000629
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -106.9354996833 eV
energy without entropy= -106.4063070644 energy(sigma->0) = -106.75910214
d Force = 0.3314524E+02[-0.240E+02, 0.903E+02] d Energy =-0.2036868E+02 0.535E+02
d Force = 0.6427306E+03[ 0.118E+03, 0.117E+04] d Ewald = 0.3508049E+03 0.292E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.189E+03 g(Stress)= 0.000E+00
retain information from N= 2 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 0.1822
eigenvalue spectrum of G is 0.0020 0.3624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 1) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1111091E+02 (-0.1196398E+03)
number of electron 98.0000026 magnetization
augmentation part 9.3922482 magnetization
free energy = -0.958245821804E+02 energy without entropy= -0.952201013072E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 2) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.3352435E+02 (-0.2384768E+02)
number of electron 97.9999967 magnetization
augmentation part 8.2376454 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5185
0.5185
free energy = -0.129348929638E+03 energy without entropy= -0.129306146543E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 3) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.2074004E+01 (-0.2017140E+02)
number of electron 98.0000045 magnetization
augmentation part 10.4373260 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4408
0.6261 0.2554
free energy = -0.127274925806E+03 energy without entropy= -0.127158481862E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 4) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.2055542E+02 (-0.1450692E+02)
number of electron 98.0000022 magnetization
augmentation part 9.2047837 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3496
0.5586 0.3028 0.1873
free energy = -0.106719504634E+03 energy without entropy= -0.106677127287E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 5) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.5346979E+01 (-0.6923931E+01)
number of electron 98.0000038 magnetization
augmentation part 9.8853688 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3282
0.5192 0.3403 0.3403 0.1131
free energy = -0.101372526102E+03 energy without entropy= -0.101375616422E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 6) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.4651051E+01 (-0.9117807E+00)
number of electron 98.0000010 magnetization
augmentation part 9.2983061 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3773
0.6567 0.6567 0.3413 0.1391 0.0926
free energy = -0.967214748787E+02 energy without entropy= -0.966181469904E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 7) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.5072807E+01 (-0.2616494E+01)
number of electron 97.9999980 magnetization
augmentation part 8.6753489 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3474
0.7307 0.7307 0.2437 0.1779 0.1234 0.0779
free energy = -0.101794281818E+03 energy without entropy= -0.101808097840E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 8) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.5610199E+01 (-0.2679854E+01)
number of electron 97.9999985 magnetization
augmentation part 8.4960683 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3368
0.7891 0.7891 0.2291 0.2291 0.1519 0.0846 0.0846
free energy = -0.961840831490E+02 energy without entropy= -0.962179999582E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 9) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.3384550E+00 (-0.1742701E+01)
number of electron 98.0000025 magnetization
augmentation part 9.3143972 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3565
0.8819 0.8819 0.3617 0.3617 0.1286 0.0914 0.0914 0.0531
free energy = -0.965225381945E+02 energy without entropy= -0.962529813636E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 10) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.1809990E+00 (-0.4266459E+00)
number of electron 98.0000033 magnetization
augmentation part 9.8151398 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3665
1.0148 1.0148 0.3677 0.3677 0.1674 0.1193 0.1193 0.0705 0.0567
free energy = -0.967035372282E+02 energy without entropy= -0.967096533066E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 11) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1525651E+00 (-0.4740904E+00)
number of electron 98.0000031 magnetization
augmentation part 9.4793178 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3776
1.1475 1.1475 0.4367 0.2957 0.2957 0.1089 0.1089 0.1116 0.0716 0.0517
free energy = -0.965509721137E+02 energy without entropy= -0.962861222429E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 12) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.3939411E+00 (-0.1000566E+01)
number of electron 98.0000030 magnetization
augmentation part 9.6335369 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3980
1.3270 1.3270 0.5079 0.3284 0.3284 0.1373 0.1007 0.1007 0.1017 0.0658
0.0534
free energy = -0.969449132320E+02 energy without entropy= -0.969377571909E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 13) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.8830996E-02 (-0.1455404E+01)
number of electron 98.0000027 magnetization
augmentation part 9.3042353 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3768
1.3393 1.3393 0.5385 0.3310 0.3310 0.1098 0.1098 0.1256 0.1228 0.0678
0.0597 0.0475
free energy = -0.969360822362E+02 energy without entropy= -0.968202712595E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 14) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1082987E+01 (-0.2384315E-01)
number of electron 98.0000027 magnetization
augmentation part 9.3287955 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3727
1.3684 1.3684 0.5170 0.3394 0.3394 0.1830 0.1830 0.1355 0.1067 0.0931
0.0931 0.0658 0.0522
free energy = -0.958530952090E+02 energy without entropy= -0.956607592284E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 15) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.6873259E+00 (-0.3291134E+00)
number of electron 98.0000020 magnetization
augmentation part 9.1982532 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3734
1.4282 1.4282 0.4016 0.4016 0.3688 0.3688 0.1935 0.1521 0.1069 0.1069
0.0754 0.0754 0.0686 0.0519
free energy = -0.951657692875E+02 energy without entropy= -0.948389618546E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 16) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.8769847E+00 (-0.7593935E+00)
number of electron 98.0000025 magnetization
augmentation part 9.2746240 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3637
1.4487 1.4487 0.4423 0.4423 0.3693 0.3693 0.2314 0.1548 0.1090 0.1090
0.0827 0.0827 0.0656 0.0508 0.0493
free energy = -0.960427539376E+02 energy without entropy= -0.958391868876E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 17) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.5363857E+00 (-0.9284607E-01)
number of electron 98.0000024 magnetization
augmentation part 9.2549503 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3559
1.4674 1.4674 0.4720 0.4720 0.3620 0.3620 0.3192 0.1437 0.1111 0.1111
0.0953 0.0718 0.0517 0.0659 0.0606 0.0606
free energy = -0.955063682290E+02 energy without entropy= -0.952498141022E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 18) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.7931439E+00 (-0.3246358E-01)
number of electron 98.0000024 magnetization
augmentation part 9.2410086 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3493
1.4762 1.4762 0.5031 0.5031 0.3530 0.3530 0.3472 0.1482 0.1228 0.1228
0.1057 0.1057 0.0770 0.0770 0.0677 0.0519 0.0473
free energy = -0.947132243049E+02 energy without entropy= -0.944366797105E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 19) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2037326E+00 (-0.1839073E-01)
number of electron 98.0000025 magnetization
augmentation part 9.2826942 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3522
1.4934 1.4934 0.5597 0.5597 0.3628 0.3628 0.2975 0.2975 0.1500 0.1500
0.1098 0.1098 0.0819 0.0819 0.0640 0.0640 0.0522 0.0485
free energy = -0.945094917125E+02 energy without entropy= -0.941938859633E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 20) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2885435E+00 (-0.3929548E-01)
number of electron 98.0000024 magnetization
augmentation part 9.2591790 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3687
1.5397 1.5397 0.5564 0.5564 0.5569 0.5569 0.3560 0.3560 0.1330 0.1330
0.1141 0.1141 0.0997 0.0825 0.0825 0.0643 0.0643 0.0521 0.0479
free energy = -0.942209481733E+02 energy without entropy= -0.938525329110E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 21) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.5481626E+00 (-0.7078856E-01)
number of electron 98.0000018 magnetization
augmentation part 9.2676036 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3665
1.5458 1.5458 0.6583 0.6583 0.5512 0.5512 0.3547 0.3547 0.1382 0.1382
0.1339 0.1085 0.1085 0.0947 0.0796 0.0796 0.0644 0.0639 0.0521 0.0480
free energy = -0.936727855351E+02 energy without entropy= -0.932769700514E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 22) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.6104503E-01 (-0.1137317E-01)
number of electron 98.0000019 magnetization
augmentation part 9.2761885 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3699
1.5692 1.5692 0.7403 0.7403 0.5879 0.5879 0.3535 0.3535 0.1544 0.1544
0.1385 0.1092 0.1092 0.1142 0.0931 0.0821 0.0821 0.0640 0.0640 0.0521
0.0480
free energy = -0.936117405016E+02 energy without entropy= -0.931915223180E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 23) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.7122751E-01 (-0.4261182E-01)
number of electron 98.0000018 magnetization
augmentation part 9.2650802 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3719
1.5573 1.5573 0.8664 0.8664 0.5623 0.5623 0.3601 0.3601 0.2134 0.2134
0.1402 0.1402 0.1118 0.1118 0.0950 0.0831 0.0831 0.0668 0.0668 0.0629
0.0521 0.0480
free energy = -0.935405129901E+02 energy without entropy= -0.931488832773E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 24) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.3215167E-01 (-0.2093161E-01)
number of electron 98.0000021 magnetization
augmentation part 9.2870833 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3770
1.5823 1.5823 0.9628 0.9628 0.5752 0.5752 0.3708 0.3708 0.2659 0.2659
0.1403 0.1403 0.1125 0.1125 0.1048 0.0874 0.0810 0.0810 0.0521 0.0664
0.0664 0.0641 0.0480
free energy = -0.935083613170E+02 energy without entropy= -0.929971628767E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 25) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.7953666E-01 (-0.2316962E-01)
number of electron 98.0000018 magnetization
augmentation part 9.2912375 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3896
1.6368 1.6368 1.0789 1.0789 0.5474 0.5474 0.4061 0.4061 0.3389 0.3389
0.1681 0.1527 0.1527 0.1101 0.1101 0.0922 0.0922 0.0810 0.0810 0.0521
0.0656 0.0656 0.0630 0.0480
free energy = -0.934288246555E+02 energy without entropy= -0.929312919347E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 26) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1624063E-02 (-0.5642872E-01)
number of electron 98.0000008 magnetization
augmentation part 9.1404341 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3877
1.7220 1.7220 0.8685 0.8685 0.7258 0.7258 0.4229 0.4229 0.3274 0.3274
0.2038 0.2038 0.1425 0.1425 0.1109 0.1109 0.0973 0.0886 0.0816 0.0816
0.0521 0.0659 0.0659 0.0630 0.0480
free energy = -0.934272005923E+02 energy without entropy= -0.928684507908E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 27) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1108246E-01 (-0.1284526E-01)
number of electron 98.0000016 magnetization
augmentation part 9.2628620 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3754
1.7236 1.7236 0.8795 0.8795 0.7108 0.7108 0.4308 0.4308 0.3311 0.3311
0.2062 0.2062 0.1414 0.1414 0.1110 0.1110 0.0990 0.0876 0.0816 0.0816
0.0661 0.0661 0.0631 0.0521 0.0480 0.0452
free energy = -0.934382830475E+02 energy without entropy= -0.929445845114E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 28) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.2008800E-01 (-0.6017441E-03)
number of electron 98.0000014 magnetization
augmentation part 9.2363545 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3988
1.7272 1.7272 0.9110 0.9110 0.8253 0.8253 0.4987 0.4987 0.3490 0.3490
0.2926 0.2926 0.2332 0.1641 0.1493 0.1493 0.1106 0.1106 0.0923 0.0923
0.0817 0.0817 0.0521 0.0658 0.0658 0.0630 0.0480
free energy = -0.934181950447E+02 energy without entropy= -0.929001864957E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 29) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.2755700E-01 (-0.1486910E-01)
number of electron 98.0000018 magnetization
augmentation part 9.2550107 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4282
1.9112 1.6470 1.0686 1.0686 0.9386 0.9386 0.4635 0.4635 0.4461 0.4461
0.3824 0.3824 0.2619 0.2619 0.1482 0.1482 0.1504 0.1106 0.1106 0.0926
0.0920 0.0817 0.0817 0.0521 0.0658 0.0658 0.0630 0.0480
free energy = -0.933906380474E+02 energy without entropy= -0.928446795830E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 30) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.5906660E-03 (-0.4486374E-02)
number of electron 98.0000018 magnetization
augmentation part 9.2374049 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4254
2.0724 1.4218 1.0803 1.0803 0.9178 0.9178 0.5121 0.5121 0.4648 0.4648
0.3645 0.3645 0.3286 0.2609 0.2609 0.1513 0.1483 0.1483 0.1106 0.1106
0.0924 0.0922 0.0817 0.0817 0.0521 0.0480 0.0658 0.0658 0.0630
free energy = -0.933900473814E+02 energy without entropy= -0.928079415331E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 31) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1019638E-01 (-0.3928046E-02)
number of electron 98.0000013 magnetization
augmentation part 9.1722651 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4299
2.0592 1.3938 1.1010 1.1010 0.8825 0.8825 0.6365 0.6365 0.4619 0.4619
0.3751 0.3751 0.3539 0.3539 0.2557 0.2557 0.1513 0.1483 0.1483 0.1106
0.1106 0.0924 0.0922 0.0817 0.0817 0.0521 0.0480 0.0658 0.0658 0.0630
free energy = -0.933798509999E+02 energy without entropy= -0.927708112773E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 32) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.1260836E-01 (-0.1455623E-02)
number of electron 98.0000015 magnetization
augmentation part 9.1912945 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4738
1.7206 1.7206 1.6401 1.6401 0.7750 0.7750 0.8201 0.8201 0.4946 0.4946
0.4695 0.4695 0.3673 0.3673 0.2897 0.2566 0.2566 0.1514 0.1483 0.1483
0.1106 0.1106 0.0924 0.0922 0.0817 0.0817 0.0521 0.0480 0.0658 0.0658
0.0630
free energy = -0.933924593564E+02 energy without entropy= -0.927907073026E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 33) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1416012E-02 (-0.8840100E-03)
number of electron 98.0000014 magnetization
augmentation part 9.1693527 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5004
2.1312 2.1312 1.5552 1.5552 0.8062 0.8062 0.8497 0.8497 0.5042 0.5042
0.4894 0.4894 0.4875 0.3639 0.3639 0.3030 0.2560 0.2560 0.1514 0.1483
0.1483 0.1106 0.1106 0.0924 0.0922 0.0817 0.0817 0.0521 0.0480 0.0658
0.0658 0.0630
free energy = -0.933910433448E+02 energy without entropy= -0.927722156579E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 34) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1775798E-02 (-0.1123657E-02)
number of electron 98.0000015 magnetization
augmentation part 9.1914949 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5197
2.3138 2.3138 1.4056 1.4056 1.0448 1.0448 0.8215 0.8215 0.5158 0.5158
0.5659 0.5241 0.5241 0.4692 0.3633 0.3633 0.3128 0.2560 0.2560 0.1514
0.1483 0.1483 0.1106 0.1106 0.0924 0.0922 0.0817 0.0817 0.0521 0.0480
0.0658 0.0658 0.0630
free energy = -0.933928191431E+02 energy without entropy= -0.927743467281E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 35) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.3480336E-02 (-0.1074088E-02)
number of electron 98.0000013 magnetization
augmentation part 9.1620586 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5264
2.3071 2.3071 1.5360 1.5360 1.0716 1.0716 0.8113 0.8113 0.5119 0.5119
0.5624 0.5624 0.5483 0.5483 0.3642 0.3642 0.3245 0.3245 0.2561 0.2561
0.1483 0.1483 0.1514 0.1106 0.1106 0.0924 0.0922 0.0817 0.0817 0.0521
0.0480 0.0658 0.0658 0.0630
free energy = -0.933893388070E+02 energy without entropy= -0.927768008956E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 36) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1792724E-02 (-0.1147302E-03)
number of electron 98.0000013 magnetization
augmentation part 9.1538612 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5513
2.8314 2.3974 1.2513 1.2513 1.2879 1.2879 0.7914 0.7914 0.7648 0.7648
0.5842 0.5062 0.5062 0.5048 0.5048 0.4025 0.3640 0.3640 0.3166 0.2560
0.2560 0.1514 0.1483 0.1483 0.1106 0.1106 0.0924 0.0922 0.0817 0.0817
0.0521 0.0480 0.0658 0.0658 0.0630
free energy = -0.933911315311E+02 energy without entropy= -0.927764831404E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 37) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.7721324E-03 (-0.3282535E-03)
number of electron 98.0000014 magnetization
augmentation part 9.1828192 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5595
2.6982 2.6982 1.4524 1.4524 1.2055 1.2055 0.7931 0.7931 0.7431 0.7431
0.5048 0.5048 0.5391 0.5391 0.4901 0.4901 0.4229 0.3640 0.3640 0.3156
0.2560 0.2560 0.1483 0.1483 0.1514 0.1106 0.1106 0.0924 0.0922 0.0817
0.0817 0.0521 0.0480 0.0658 0.0658 0.0630
free energy = -0.933903593986E+02 energy without entropy= -0.927792446349E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 38) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.1030874E-02 (-0.2632254E-04)
number of electron 98.0000014 magnetization
augmentation part 9.1825160 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5705
2.7541 2.7541 1.5206 1.5206 1.2615 1.2615 0.7942 0.7942 0.7418 0.7418
0.5991 0.5991 0.5022 0.5022 0.5009 0.5009 0.4867 0.3639 0.3639 0.4044
0.3160 0.2560 0.2560 0.1514 0.1483 0.1483 0.1106 0.1106 0.0924 0.0922
0.0817 0.0817 0.0521 0.0480 0.0658 0.0658 0.0630
free energy = -0.933913902724E+02 energy without entropy= -0.927809690290E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 39) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) : 0.5783552E-04 (-0.2264056E-04)
number of electron 98.0000014 magnetization
augmentation part 9.1751413 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5823
3.2047 2.3993 1.5056 1.5056 1.3023 1.3023 0.7939 0.7939 0.8968 0.7556
0.7556 0.7000 0.5037 0.5037 0.4973 0.4973 0.5048 0.3639 0.3639 0.4191
0.4191 0.3158 0.2560 0.2560 0.1514 0.1483 0.1483 0.1106 0.1106 0.0924
0.0922 0.0817 0.0817 0.0521 0.0480 0.0658 0.0658 0.0630
free energy = -0.933913324369E+02 energy without entropy= -0.927798739978E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 40) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.3448406E-03 (-0.7731864E-05)
number of electron 98.0000014 magnetization
augmentation part 9.1754922 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6075
3.6298 2.3684 1.7614 1.3770 1.3770 1.3061 1.0587 0.7936 0.7936 0.8215
0.8215 0.6700 0.6700 0.5037 0.5037 0.5618 0.4961 0.4961 0.3639 0.3639
0.4318 0.3842 0.3159 0.2560 0.2560 0.1514 0.1483 0.1483 0.1106 0.1106
0.0924 0.0922 0.0817 0.0817 0.0521 0.0480 0.0658 0.0658 0.0630
free energy = -0.933916772775E+02 energy without entropy= -0.927815598958E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 41) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.1719155E-03 (-0.7166312E-05)
number of electron 98.0000014 magnetization
augmentation part 9.1795159 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6422
4.2069 2.3564 2.0020 2.0020 1.2556 1.2556 0.7939 0.7939 0.9140 0.8580
0.8580 0.7756 0.7756 0.5035 0.5035 0.5849 0.5849 0.4980 0.4980 0.3639
0.3639 0.4132 0.3863 0.3158 0.2560 0.2560 0.1514 0.1483 0.1483 0.1106
0.1106 0.0924 0.0922 0.0817 0.0817 0.0521 0.0480 0.0658 0.0658 0.0630
free energy = -0.933918491930E+02 energy without entropy= -0.927818853104E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 42) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1618880E-03 (-0.4398174E-04)
number of electron 98.0000014 magnetization
augmentation part 9.1688418 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6514
4.2312 2.2463 2.2463 2.1660 1.3352 1.3352 0.7938 0.7938 0.9886 0.8105
0.8105 0.8608 0.8608 0.5036 0.5036 0.4942 0.4942 0.5234 0.5234 0.5322
0.3639 0.3639 0.3975 0.3875 0.3158 0.2560 0.2560 0.1514 0.1483 0.1483
0.1106 0.1106 0.0924 0.0922 0.0817 0.0817 0.0521 0.0480 0.0658 0.0658
0.0630
free energy = -0.933920110810E+02 energy without entropy= -0.927785673966E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 43) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.1476083E-03 (-0.9437971E-05)
number of electron 98.0000014 magnetization
augmentation part 9.1732133 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6935
4.9517 2.7773 2.0168 2.0168 1.4624 1.4624 1.2293 1.2293 0.7936 0.7936
0.7765 0.7765 0.7676 0.7676 0.5036 0.5036 0.6067 0.4949 0.4949 0.5217
0.5217 0.3639 0.3639 0.4116 0.3807 0.3158 0.2560 0.2560 0.1514 0.1483
0.1483 0.1106 0.1106 0.0924 0.0922 0.0817 0.0817 0.0521 0.0480 0.0658
0.0658 0.0630
free energy = -0.933918634727E+02 energy without entropy= -0.927795894821E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 44) ---------------------------------------
eigenvalue-minimisations : 90
total energy-change (2. order) :-0.1249682E-03 (-0.2539582E-05)
number of electron 98.0000014 magnetization
augmentation part 9.1752764 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6993
5.2098 2.8335 2.4198 1.8093 1.3974 1.3974 1.1686 1.1686 0.7937 0.7937
0.9101 0.9101 0.7509 0.7509 0.5036 0.5036 0.4939 0.4939 0.5311 0.5311
0.5498 0.4885 0.3639 0.3639 0.4137 0.3810 0.3158 0.2560 0.2560 0.1514
0.1483 0.1483 0.1106 0.1106 0.0924 0.0922 0.0817 0.0817 0.0521 0.0480
0.0658 0.0658 0.0630
free energy = -0.933919884409E+02 energy without entropy= -0.927804784956E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 45) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) :-0.5662096E-04 (-0.7963955E-06)
number of electron 98.0000014 magnetization
augmentation part 9.1752704 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7417
5.8508 3.1410 2.4354 1.7598 1.5904 1.5904 1.2014 1.2014 1.1770 0.7936
0.7936 0.8804 0.7962 0.7962 0.5036 0.5036 0.6352 0.6352 0.5622 0.5622
0.5749 0.4945 0.4945 0.3639 0.3639 0.4119 0.3811 0.3158 0.2560 0.2560
0.1514 0.1483 0.1483 0.1106 0.1106 0.0924 0.0922 0.0817 0.0817 0.0521
0.0480 0.0658 0.0658 0.0630
free energy = -0.933920450619E+02 energy without entropy= -0.927806330293E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 46) ---------------------------------------
eigenvalue-minimisations : 81
total energy-change (2. order) :-0.1586053E-04 (-0.6269096E-06)
number of electron 98.0000014 magnetization
augmentation part 9.1747254 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8073
6.7341 3.4598 2.3220 2.1747 1.6284 1.6284 1.1778 1.1778 1.0305 1.0305
0.7826 0.7826 0.7151 0.7151 0.6308 0.6308 0.6628 0.5126 0.5126 0.5523
0.5523 0.5438 0.4220 0.3815 0.2122 0.1959 0.1959 0.0235 0.0314 0.0314
0.1205 0.1205 0.0478 0.0859 0.0859 0.0621 0.0621 0.0806 0.0869 0.0869
free energy = -0.933920609224E+02 energy without entropy= -0.927806721074E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 47) ---------------------------------------
eigenvalue-minimisations : 90
total energy-change (2. order) :-0.8647993E-05 (-0.8772815E-06)
number of electron 98.0000014 magnetization
augmentation part 9.1747254 magnetization
free energy = -0.933920695704E+02 energy without entropy= -0.927808644476E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201 0.7089 0.6991
(the norm of the test charge is 1.0000)
1-112.2542 2 -79.9435 3 -40.7425 4 -42.8350 5 -41.4123
6 -42.8605 7 -41.6997 8 -42.8453 9 -43.1363 10 -44.5376
11 -41.0496 12 -41.4474 13 -40.9547 14 -43.1173 15 -40.5700
16 -41.3739 17 -41.2779 18 -41.5700 19 -40.5555 20 -40.9116
21 -42.7246 22 -41.0525 23 -41.3748 24 -42.7567 25 -41.7618
26 -40.7387 27 -41.8660 28 -41.2216 29 -73.8966 30 -74.8165
31 -75.0709 32 -74.8721 33 -61.9754 34 -60.4402 35 -59.9192
36 -59.7370 37 -61.8108 38 -59.9756 39 -62.0246 40 -62.5748
E-fermi : -5.5908 XC(G=0): -2.3584 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.7804 2.00000
2 -26.7392 2.00000
3 -26.6657 2.00000
4 -26.5736 2.00000
5 -26.4750 2.00000
6 -23.9016 2.00000
7 -21.0506 2.00000
8 -20.5575 2.00000
9 -17.2999 2.00000
10 -17.1611 2.00000
11 -16.4446 2.00000
12 -16.2717 2.00000
13 -16.1150 2.00000
14 -15.8717 2.00000
15 -14.8665 2.00000
16 -14.0613 2.00000
17 -12.8222 2.00000
18 -11.0561 2.00000
19 -10.9999 2.00000
20 -10.7155 2.00000
21 -10.1054 2.00000
22 -10.0926 2.00000
23 -9.5894 2.00000
24 -9.5111 2.00000
25 -9.4217 2.00000
26 -9.2184 2.00000
27 -8.8046 2.00000
28 -8.4707 2.00000
29 -7.8671 2.00000
30 -7.7978 2.00000
31 -7.7531 2.00000
32 -7.7170 2.00000
33 -7.7033 2.00000
34 -7.5314 2.00000
35 -6.9224 2.00000
36 -6.1782 2.00026
37 -5.8938 2.05397
38 -5.8589 2.06740
39 -5.8081 2.06384
40 -5.7713 2.02364
41 -5.7579 1.99712
42 -5.7249 1.89836
43 -5.6642 1.57715
44 -5.6477 1.46037
45 -5.6405 1.40679
46 -5.6168 1.21837
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61 -5.3866 -0.05435
62 -5.2297 -0.02845
63 -5.0275 -0.00050
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68 -1.8796 -0.00000
69 -1.8677 -0.00000
70 -1.3433 -0.00000
71 -1.2005 -0.00000
72 -0.4693 -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
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald -6.35111 -429.27694 508.16270 82.42954 -64.64019 157.93312
Hartree 1431.61258 864.22712 1867.99828 8.05329 -84.44944 -21.73636
E(xc) -356.90028 -356.04532 -356.78311 0.15630 -0.54380 0.98991
Local -2497.51855 -1483.51978 -3392.17512 -37.02528 189.29346 -80.97498
n-local -38.05216 -26.23874 -30.37180 -4.31944 -7.08040 -3.76975
augment 189.27724 187.85904 187.42308 -0.35062 -0.68294 -1.39660
Kinetic 1269.86941 1226.83658 1257.95203 -26.98521 14.05059 -13.71617
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.0449959 -4.0501701 54.3139206 21.9585801 45.9472920 37.3291839
in kB 1.9202372 -1.9226935 25.7838614 10.4241598 21.8120621 17.7208807
external PRESSURE = 8.5938017 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.513E+02 -.252E+03 0.102E+03 -.524E+02 0.257E+03 -.104E+03 0.476E+00 -.433E+01 0.124E+01 0.484E-04 -.171E-01 -.388E-02
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0.316E+02 0.131E+03 0.598E+01 -.293E+02 -.126E+03 -.644E+01 0.186E+01 0.482E+01 -.398E+00 -.210E-02 0.243E-02 0.571E-02
0.890E+02 -.214E+01 0.460E+02 -.947E+02 0.235E+01 -.501E+02 0.108E+02 -.240E+00 0.787E+01 0.136E-01 0.349E-02 0.488E-02
-.610E+02 0.155E+03 -.721E+02 0.563E+02 -.165E+03 0.690E+02 0.487E+01 0.101E+02 0.343E+01 0.238E-04 -.601E-03 -.267E-02
-.247E+02 0.150E+02 -.110E+02 0.406E+02 -.205E+02 0.150E+02 -.158E+02 0.546E+01 -.408E+01 0.107E-02 0.102E-02 0.109E-02
-.665E+02 0.343E+01 -.478E+02 0.724E+02 -.299E+01 0.519E+02 -.113E+02 -.370E+00 -.762E+01 -.169E-01 0.938E-02 -.209E-01
-.109E+03 -.131E+03 -.241E+03 0.176E+03 0.196E+03 0.357E+03 0.239E+01 0.141E+01 0.686E+01 0.613E-03 0.737E-03 -.379E-02
0.396E+01 0.710E+01 0.443E+01 -.401E+01 -.700E+01 -.459E+01 0.733E-01 -.144E+00 0.232E+00 0.150E-02 0.646E-04 0.119E-02
-----------------------------------------------------------------------------------------------
-.207E+01 -.311E+01 -.252E+02 -.373E-13 -.169E-13 0.906E-13 0.211E+01 0.308E+01 0.252E+02 -.342E-01 0.261E-01 -.265E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.73600 7.41664 7.85737 -0.616734 0.318024 -0.519633
-9.03000 -0.15640 24.03989 -0.168842 -0.627179 -0.409596
3.38335 4.90867 3.56441 -0.009817 -0.049800 0.048525
2.43301 13.31747 3.60525 0.024186 -0.066953 0.024993
2.25703 6.09775 10.32849 2.027329 -2.916008 2.308303
2.54797 0.70658 9.89542 -0.342115 0.500115 -0.346817
7.20077 4.81205 12.39990 0.018747 0.069736 -0.201454
2.34657 14.04857 1.93191 0.033085 -0.031746 -0.058694
11.21931 3.71334 3.66942 0.030160 0.001853 0.014781
5.43890 15.37364 0.68227 0.006976 0.007037 -0.008951
5.61098 14.39489 4.78914 -0.172789 0.028666 -0.124272
-0.31570 15.44936 7.35840 0.112358 0.133572 0.188212
6.47381 1.62767 4.05630 -0.020846 -0.011003 -0.049023
2.43864 13.59424 2.72972 -0.062210 0.107683 0.050073
6.44039 5.08182 1.49563 0.000042 -0.020958 -0.009316
12.39310 5.84652 1.77844 -0.027369 -0.045068 0.018057
7.08724 9.24675 14.65407 0.000693 -0.009490 -0.001207
1.13305 4.64742 6.19920 0.113140 -0.126817 0.039029
6.69958 5.75988 1.30519 0.007510 0.079640 0.018644
7.16899 1.85360 4.22197 0.175290 0.022505 -0.055667
9.18298 6.43307 9.28776 0.431889 -0.569060 0.460585
5.06313 14.65338 4.33527 0.121328 -0.111386 0.124306
12.73403 6.44607 1.48447 0.026989 0.036630 -0.013034
14.59456 3.17662 0.95935 -0.124266 0.629587 -2.533985
1.95907 4.74764 14.24165 -0.106348 -0.038382 -0.683537
3.68317 5.51476 3.24068 0.016256 0.058419 -0.058800
5.63819 12.15155 7.89761 0.094448 0.716380 0.304815
13.95939 9.35230 6.36162 -0.022961 0.047426 -0.081945
6.29698 2.61556 0.50987 -4.068455 -10.563263 0.837197
14.09886 -11.87568 -16.78274 -68.394816 -66.983696 -120.453682
-0.29032 18.51450 40.06392 0.936682 -0.629803 -0.028733
48.07948 -40.04519 26.20067 -2.461231 2.551678 -1.841749
1.83499 1.47316 10.39394 -0.343737 0.285137 0.323508
5.82149 1.38379 0.60841 4.068049 10.515842 -0.852293
4.41589 2.67065 5.47481 5.146902 -0.024548 3.756757
8.43738 5.77203 8.73837 0.111505 0.182582 0.270555
12.27249 3.36094 3.92806 0.046654 -0.009601 -0.091812
35.68808 2.64189 -8.65305 -5.406914 0.083846 -3.492700
14.45624 3.47636 13.84082 68.773328 66.507205 123.050004
-47.03707 56.80210 -12.30513 0.025905 -0.048804 0.078555
-----------------------------------------------------------------------------------
total drift: 0.000143 -0.004815 0.002878
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -93.3920695704 eV
energy without entropy= -92.7808644476 energy(sigma->0) = -93.18833453
d Force =-0.3344214E+02[-0.131E+03, 0.642E+02] d Energy =-0.1354343E+02-0.199E+02
d Force =-0.1026919E+03[-0.322E+03, 0.116E+03] d Ewald =-0.9604947E+02-0.664E+01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.233E+04 g(Stress)= 0.000E+00
retain information from N= 3 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 0.3625
eigenvalue spectrum of G is 0.0020 0.8902 0.1952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.3238117E+02 (-0.1213640E+03)
number of electron 98.0000032 magnetization
augmentation part 8.8245510 magnetization
free energy = -0.125773227225E+03 energy without entropy= -0.125281877117E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 2) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.5380359E+02 (-0.4135033E+02)
number of electron 97.9999965 magnetization
augmentation part 8.2886893 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3457
0.3457
free energy = -0.179576818996E+03 energy without entropy= -0.179345841247E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 3) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.5037424E+02 (-0.8567258E+01)
number of electron 98.0000029 magnetization
augmentation part 9.8382359 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3178
0.3178 0.3178
free energy = -0.129202575959E+03 energy without entropy= -0.129171444785E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 4) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.7511336E+01 (-0.9021583E+01)
number of electron 98.0000019 magnetization
augmentation part 8.9425813 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2645
0.3258 0.3258 0.1419
free energy = -0.121691239831E+03 energy without entropy= -0.121651820246E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 5) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.8860592E+01 (-0.3376394E+01)
number of electron 97.9999979 magnetization
augmentation part 8.0869155 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2752
0.4267 0.4267 0.1236 0.1236
free energy = -0.112830647419E+03 energy without entropy= -0.112650737980E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 6) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.4162926E+00 (-0.3282162E+01)
number of electron 98.0000026 magnetization
augmentation part 9.1573395 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2813
0.4931 0.4931 0.2021 0.1091 0.1091
free energy = -0.113246940041E+03 energy without entropy= -0.112973619944E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 7) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1053784E+01 (-0.8662581E+00)
number of electron 98.0000028 magnetization
augmentation part 9.4079826 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2850
0.5411 0.5411 0.3084 0.1183 0.1005 0.1005
free energy = -0.112193155689E+03 energy without entropy= -0.112051972802E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 8) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1025530E+01 (-0.6063984E+00)
number of electron 98.0000025 magnetization
augmentation part 8.9638458 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2837
0.5856 0.5856 0.3711 0.1558 0.1013 0.1013 0.0853
free energy = -0.111167626012E+03 energy without entropy= -0.110949378012E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 9) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.1441158E+00 (-0.3574259E+00)
number of electron 98.0000029 magnetization
augmentation part 9.0492675 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2840
0.6411 0.6411 0.4387 0.1890 0.0993 0.0993 0.1006 0.0625
free energy = -0.111311741828E+03 energy without entropy= -0.110958319178E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 10) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1504180E+01 (-0.1906588E+00)
number of electron 98.0000015 magnetization
augmentation part 8.8788933 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2784
0.6759 0.6759 0.4247 0.2355 0.1675 0.0978 0.0978 0.0733 0.0571
free energy = -0.109807561401E+03 energy without entropy= -0.109387727609E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 11) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1346796E+00 (-0.4297600E+00)
number of electron 98.0000009 magnetization
augmentation part 8.6047569 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2808
0.7366 0.7366 0.3751 0.3751 0.1669 0.1004 0.1004 0.0987 0.0591 0.0591
free energy = -0.109942241023E+03 energy without entropy= -0.109754574276E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 12) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.4541620E-01 (-0.2550063E+00)
number of electron 98.0000015 magnetization
augmentation part 8.8579267 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2776
0.7773 0.7773 0.4134 0.4134 0.1606 0.1466 0.0963 0.0963 0.0724 0.0586
0.0410
free energy = -0.109987657222E+03 energy without entropy= -0.109751106637E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 13) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.5127865E+00 (-0.2581322E+00)
number of electron 98.0000014 magnetization
augmentation part 8.7542551 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3073
0.9397 0.9397 0.4845 0.4845 0.2092 0.1850 0.0997 0.0997 0.0909 0.0636
0.0568 0.0342
free energy = -0.109474870729E+03 energy without entropy= -0.109092025559E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 14) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.5499633E+00 (-0.3575613E+00)
number of electron 98.0000020 magnetization
augmentation part 8.8341635 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3485
1.2357 1.2357 0.5156 0.5156 0.3178 0.1868 0.1024 0.1024 0.0866 0.0866
0.0559 0.0559 0.0328
free energy = -0.110024834065E+03 energy without entropy= -0.109679872870E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 15) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.6367089E-01 (-0.3923636E+00)
number of electron 98.0000021 magnetization
augmentation part 8.9331215 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3392
1.2679 1.2679 0.5190 0.5190 0.3511 0.1949 0.1083 0.1083 0.0914 0.0914
0.0839 0.0565 0.0565 0.0326
free energy = -0.109961163173E+03 energy without entropy= -0.109670166711E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 16) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.5492097E+00 (-0.3246690E+00)
number of electron 98.0000007 magnetization
augmentation part 8.6828304 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3344
1.6734 0.9757 0.5231 0.5231 0.3407 0.2278 0.1467 0.1060 0.1060 0.0881
0.0881 0.0712 0.0569 0.0569 0.0326
free energy = -0.109411953436E+03 energy without entropy= -0.108916756385E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 17) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1745531E+00 (-0.1249000E+00)
number of electron 98.0000022 magnetization
augmentation part 8.9761270 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3530
1.9316 0.8538 0.5349 0.5349 0.5134 0.3596 0.1973 0.1323 0.1042 0.1042
0.0873 0.0873 0.0568 0.0568 0.0613 0.0326
free energy = -0.109237400312E+03 energy without entropy= -0.108747458877E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 18) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.1498965E+00 (-0.1498990E+00)
number of electron 98.0000014 magnetization
augmentation part 8.8522574 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3553
2.1214 0.8277 0.6079 0.6079 0.4231 0.4231 0.2110 0.1411 0.1030 0.1030
0.0908 0.0908 0.0825 0.0568 0.0568 0.0603 0.0326
free energy = -0.109387296801E+03 energy without entropy= -0.109030411686E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 19) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2180047E+00 (-0.7185629E-01)
number of electron 98.0000012 magnetization
augmentation part 8.7493752 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3614
2.1446 0.7786 0.7786 0.5764 0.5764 0.3305 0.3305 0.1932 0.1362 0.1038
0.1038 0.0866 0.0866 0.0724 0.0569 0.0569 0.0610 0.0326
free energy = -0.109169292131E+03 energy without entropy= -0.108521880877E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 20) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.1874259E+00 (-0.1472370E+00)
number of electron 98.0000007 magnetization
augmentation part 8.6442538 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3611
2.2554 0.7121 0.7121 0.6705 0.6705 0.3836 0.3836 0.2044 0.1322 0.1040
0.1040 0.0883 0.0883 0.0810 0.0569 0.0569 0.0653 0.0600 0.0326
free energy = -0.109356718011E+03 energy without entropy= -0.108835204344E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 21) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1307767E+00 (-0.3478934E-01)
number of electron 98.0000006 magnetization
augmentation part 8.5812140 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3782
2.3556 0.8581 0.8581 0.8551 0.4849 0.4849 0.3061 0.3061 0.1786 0.1442
0.1031 0.1031 0.0874 0.0874 0.0569 0.0569 0.0743 0.0701 0.0608 0.0326
free energy = -0.109225941312E+03 energy without entropy= -0.108659114924E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 22) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.3959967E-01 (-0.5264967E-01)
number of electron 98.0000023 magnetization
augmentation part 8.9361708 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3740
2.4055 0.9018 0.8773 0.8773 0.4786 0.4786 0.3460 0.3460 0.1903 0.1404
0.1037 0.1037 0.0889 0.0889 0.0326 0.0773 0.0773 0.0570 0.0570 0.0628
0.0642
free energy = -0.109186341641E+03 energy without entropy= -0.108630884435E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 23) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.2046325E-01 (-0.7904440E-02)
number of electron 98.0000024 magnetization
augmentation part 8.9652297 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3680
2.4476 0.9223 0.8769 0.8769 0.4783 0.4783 0.3809 0.3809 0.2016 0.1311
0.1024 0.1024 0.0980 0.0980 0.0864 0.0864 0.0326 0.0569 0.0569 0.0609
0.0713 0.0690
free energy = -0.109206804890E+03 energy without entropy= -0.108663041714E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 24) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.4075951E-01 (-0.4933905E-02)
number of electron 98.0000023 magnetization
augmentation part 8.9491446 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3656
2.4659 0.9332 0.8878 0.8878 0.4987 0.4987 0.3724 0.3724 0.1857 0.1857
0.1858 0.1388 0.1030 0.1030 0.0875 0.0875 0.0326 0.0737 0.0737 0.0569
0.0569 0.0611 0.0611
free energy = -0.109166045381E+03 energy without entropy= -0.108585755729E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 25) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2461556E-02 (-0.2375157E-02)
number of electron 98.0000022 magnetization
augmentation part 8.9245756 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3731
2.4918 1.1559 0.7502 0.7502 0.6122 0.6122 0.4028 0.4028 0.2985 0.2985
0.1666 0.1417 0.1030 0.1030 0.0878 0.0878 0.0326 0.0751 0.0726 0.0726
0.0569 0.0569 0.0614 0.0614
free energy = -0.109168506938E+03 energy without entropy= -0.108586865827E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 26) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.2140070E-01 (-0.2396055E-02)
number of electron 98.0000019 magnetization
augmentation part 8.8764847 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3940
2.4988 1.2390 0.8038 0.8038 0.7610 0.7610 0.4233 0.4233 0.3665 0.3665
0.2341 0.1532 0.1459 0.1029 0.1029 0.0877 0.0877 0.0326 0.0764 0.0724
0.0724 0.0569 0.0569 0.0610 0.0610
free energy = -0.109147106235E+03 energy without entropy= -0.108555283367E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 27) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2543342E-02 (-0.1477423E-02)
number of electron 98.0000016 magnetization
augmentation part 8.8194910 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4168
2.4920 1.4854 0.8600 0.8600 0.8124 0.8124 0.4676 0.4676 0.4647 0.3516
0.3516 0.2400 0.1559 0.1444 0.1029 0.1029 0.0326 0.0877 0.0877 0.0569
0.0569 0.0764 0.0724 0.0724 0.0610 0.0610
free energy = -0.109149649578E+03 energy without entropy= -0.108532546493E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 28) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.6782306E-02 (-0.6616281E-03)
number of electron 98.0000016 magnetization
augmentation part 8.8055169 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4392
2.4540 2.0275 0.8853 0.8853 0.7198 0.7198 0.5980 0.5543 0.4489 0.4489
0.3517 0.3517 0.2408 0.1559 0.1444 0.1029 0.1029 0.0877 0.0877 0.0326
0.0764 0.0724 0.0724 0.0569 0.0569 0.0610 0.0610
free energy = -0.109156431883E+03 energy without entropy= -0.108537753252E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 29) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2301336E-02 (-0.4555791E-04)
number of electron 98.0000016 magnetization
augmentation part 8.8081227 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4676
2.4244 2.4244 0.9469 0.9469 0.8953 0.7138 0.7138 0.4966 0.4966 0.4654
0.4654 0.3461 0.3461 0.2399 0.1559 0.1445 0.1029 0.1029 0.0877 0.0877
0.0326 0.0764 0.0724 0.0724 0.0569 0.0569 0.0610 0.0610
free energy = -0.109158733220E+03 energy without entropy= -0.108541598233E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 30) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.6072586E-03 (-0.1699482E-04)
number of electron 98.0000016 magnetization
augmentation part 8.8108001 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5007
2.6034 2.6034 1.1793 0.9422 0.9422 0.7738 0.7738 0.6400 0.6400 0.4569
0.4569 0.3981 0.3499 0.3499 0.2401 0.1559 0.1445 0.1029 0.1029 0.0877
0.0877 0.0326 0.0569 0.0569 0.0764 0.0724 0.0724 0.0610 0.0610
free energy = -0.109159340478E+03 energy without entropy= -0.108543451245E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 31) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.7046176E-03 (-0.3306267E-04)
number of electron 98.0000016 magnetization
augmentation part 8.8044979 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5217
2.9099 2.5566 1.3388 0.9359 0.9359 0.8382 0.8382 0.6967 0.6967 0.4611
0.4611 0.4356 0.4356 0.3503 0.3503 0.2401 0.1559 0.1445 0.1029 0.1029
0.0877 0.0877 0.0326 0.0569 0.0569 0.0764 0.0724 0.0724 0.0610 0.0610
free energy = -0.109160045096E+03 energy without entropy= -0.108543733109E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 32) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2704377E-03 (-0.4684802E-04)
number of electron 98.0000016 magnetization
augmentation part 8.8158667 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5426
3.0976 2.5441 1.4423 1.0593 1.0593 0.8958 0.8958 0.6945 0.6945 0.4627
0.4627 0.5123 0.4949 0.3935 0.3501 0.3501 0.2401 0.1559 0.1445 0.1029
0.1029 0.0877 0.0877 0.0326 0.0569 0.0569 0.0764 0.0724 0.0724 0.0610
0.0610
free energy = -0.109160315533E+03 energy without entropy= -0.108546467994E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 33) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2968737E-03 (-0.1375079E-04)
number of electron 98.0000016 magnetization
augmentation part 8.8121447 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5782
3.4293 2.5293 2.0419 1.2250 0.9176 0.9176 0.7971 0.7971 0.7028 0.7028
0.5580 0.4620 0.4620 0.4437 0.4054 0.3505 0.3505 0.2401 0.1559 0.1445
0.1029 0.1029 0.0877 0.0877 0.0326 0.0569 0.0569 0.0764 0.0724 0.0724
0.0610 0.0610
free energy = -0.109160612407E+03 energy without entropy= -0.108545444428E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 34) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.2022283E-03 (-0.4994139E-05)
number of electron 98.0000016 magnetization
augmentation part 8.8115440 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6164
4.2790 2.5107 2.0970 1.4377 0.9468 0.9468 0.8039 0.7920 0.7920 0.7055
0.7055 0.4622 0.4622 0.4473 0.4473 0.3918 0.3503 0.3503 0.2401 0.1559
0.1445 0.1029 0.1029 0.0877 0.0877 0.0326 0.0569 0.0569 0.0764 0.0724
0.0724 0.0610 0.0610
free energy = -0.109160814635E+03 energy without entropy= -0.108546087240E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 35) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.1018721E-03 (-0.2706399E-05)
number of electron 98.0000016 magnetization
augmentation part 8.8110534 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6582
5.0073 2.4702 2.2026 1.7740 1.0521 1.0521 0.9057 0.9057 0.7085 0.7085
0.6161 0.6161 0.5054 0.4632 0.4632 0.4200 0.3966 0.3504 0.3504 0.2401
0.1559 0.1445 0.1029 0.1029 0.0877 0.0877 0.0326 0.0569 0.0569 0.0764
0.0724 0.0724 0.0610 0.0610
free energy = -0.109160916508E+03 energy without entropy= -0.108546349516E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 36) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.6042191E-04 (-0.3710911E-05)
number of electron 98.0000016 magnetization
augmentation part 8.8092742 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6772
5.2971 2.4888 2.4888 1.6606 1.1870 1.1870 0.9178 0.9178 0.7320 0.7320
0.6709 0.6709 0.4627 0.4627 0.4566 0.4566 0.4002 0.4002 0.3504 0.3504
0.2401 0.1559 0.1445 0.1029 0.1029 0.0877 0.0877 0.0326 0.0569 0.0569
0.0764 0.0724 0.0724 0.0610 0.0610
free energy = -0.109160976929E+03 energy without entropy= -0.108545613132E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 37) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.2946634E-04 (-0.1345570E-05)
number of electron 98.0000016 magnetization
augmentation part 8.8104847 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6992
5.6272 2.6004 2.6004 1.7609 1.3484 1.2016 0.9182 0.9182 0.7319 0.7319
0.7300 0.7300 0.5092 0.5092 0.4633 0.4633 0.4120 0.4120 0.3897 0.3503
0.3503 0.2401 0.1559 0.1445 0.1029 0.1029 0.0326 0.0877 0.0877 0.0569
0.0569 0.0764 0.0724 0.0724 0.0610 0.0610
free energy = -0.109161006396E+03 energy without entropy= -0.108545747107E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 38) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.2067643E-04 (-0.4731569E-06)
number of electron 98.0000016 magnetization
augmentation part 8.8110764 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7373
6.1172 3.0516 2.5546 2.0282 1.5360 1.0556 0.9211 0.9211 0.9924 0.7207
0.7207 0.6927 0.6927 0.4627 0.4627 0.5024 0.4684 0.4684 0.4076 0.3911
0.3504 0.3504 0.2401 0.1559 0.1445 0.1029 0.1029 0.0326 0.0877 0.0877
0.0569 0.0569 0.0764 0.0724 0.0724 0.0610 0.0610
free energy = -0.109161027072E+03 energy without entropy= -0.108545985354E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 39) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.1491061E-04 (-0.3866789E-06)
number of electron 98.0000016 magnetization
augmentation part 8.8113378 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7826
6.7140 3.5345 2.4327 2.3350 1.6189 1.1689 1.1689 0.9166 0.9166 0.8013
0.7343 0.7343 0.6848 0.6848 0.4630 0.4630 0.5018 0.5018 0.4639 0.3504
0.3504 0.4005 0.3882 0.2401 0.1559 0.1445 0.1029 0.1029 0.0326 0.0877
0.0877 0.0569 0.0569 0.0764 0.0724 0.0724 0.0610 0.0610
free energy = -0.109161041983E+03 energy without entropy= -0.108546151744E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 40) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.5666977E-05 (-0.3543499E-06)
number of electron 98.0000016 magnetization
augmentation part 8.8113378 magnetization
free energy = -0.109161047650E+03 energy without entropy= -0.108545929880E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201 0.7089 0.6991
(the norm of the test charge is 1.0000)
1-112.2408 2 -79.9316 3 -40.8044 4 -42.8282 5 -41.3544
6 -42.8206 7 -41.6828 8 -42.8362 9 -43.1515 10 -44.5399
11 -41.0495 12 -41.4214 13 -41.0399 14 -43.1053 15 -40.6510
16 -41.3537 17 -41.2637 18 -41.5502 19 -40.6386 20 -40.9989
21 -42.7145 22 -41.0515 23 -41.3534 24 -42.2377 25 -41.8788
26 -40.8012 27 -41.8605 28 -41.2119 29 -73.8992 30 -74.2893
31 -75.0769 32 -74.7526 33 -61.9551 34 -60.4431 35 -60.1456
36 -59.7209 37 -61.8147 38 -60.2010 39 -61.1711 40 -62.5677
E-fermi : -5.5797 XC(G=0): -2.3743 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.7673 2.00000
2 -26.7266 2.00000
3 -26.6507 2.00000
4 -26.5603 2.00000
5 -26.4613 2.00000
6 -21.0575 2.00000
7 -20.5476 2.00000
8 -18.8964 2.00000
9 -17.3081 2.00000
10 -17.1484 2.00000
11 -16.2557 2.00000
12 -16.2195 2.00000
13 -16.1228 2.00000
14 -15.8396 2.00000
15 -14.8687 2.00000
16 -14.0509 2.00000
17 -12.8095 2.00000
18 -11.8943 2.00000
19 -10.7158 2.00000
20 -10.1467 2.00000
21 -10.0531 2.00000
22 -9.7442 2.00000
23 -9.5788 2.00000
24 -9.4672 2.00000
25 -9.3694 2.00000
26 -8.8255 2.00000
27 -7.8662 2.00000
28 -7.7832 2.00000
29 -7.7478 2.00000
30 -7.7221 2.00000
31 -7.7101 2.00000
32 -7.6332 2.00000
33 -7.6010 2.00000
34 -6.9736 2.00000
35 -6.4725 2.00000
36 -6.1785 2.00019
37 -5.8856 2.05264
38 -5.8565 2.06468
39 -5.7914 2.06037
40 -5.7565 2.01711
41 -5.7379 1.97547
42 -5.7140 1.89923
43 -5.6518 1.56818
44 -5.6367 1.46123
45 -5.6288 1.40197
46 -5.6098 1.25191
47 -5.5969 1.14513
48 -5.5881 1.07069
49 -5.5784 0.98893
50 -5.5684 0.90475
51 -5.5482 0.73691
52 -5.5370 0.64751
53 -5.5331 0.61730
54 -5.5306 0.59834
55 -5.5093 0.44297
56 -5.5009 0.38729
57 -5.4832 0.27950
58 -5.4702 0.20970
59 -5.4626 0.17331
60 -5.4481 0.11145
61 -5.2433 -0.03869
62 -5.2149 -0.02704
63 -5.0312 -0.00073
64 -4.9967 -0.00030
65 -3.4661 -0.00000
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68 -2.1869 -0.00000
69 -2.0732 -0.00000
70 -1.8910 -0.00000
71 -1.8684 -0.00000
72 -1.7007 -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
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald -27.40856 -444.73555 364.58218 56.31703 -134.01448 85.22522
Hartree 1391.51124 823.16171 1798.95138 16.25559 -80.25663 -14.89480
E(xc) -350.40745 -349.60716 -350.49782 0.17127 -0.61441 0.92364
Local -2450.24106 -1434.54511 -3247.79369 -43.33415 205.36226 -67.49959
n-local -21.71407 -8.75151 -12.01959 -2.65280 -6.05916 -3.42685
augment 189.38444 187.81084 188.83317 0.17302 0.52716 -0.14247
Kinetic 1231.18385 1183.57931 1216.50437 -33.25998 12.75013 -11.72352
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -25.5837401 -30.9796121 -29.3321412 -6.3300319 -2.3051314 -11.5383711
in kB -12.1450928 -14.7066169 -13.9245309 -3.0049877 -1.0942902 -5.4774864
external PRESSURE = -13.5920802 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.514E+02 -.252E+03 0.102E+03 -.525E+02 0.257E+03 -.104E+03 0.469E+00 -.437E+01 0.124E+01 -.200E-02 0.480E-02 0.461E-03
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0.153E+02 -.326E+02 0.154E+02 -.139E+02 0.305E+02 -.138E+02 0.741E+00 -.982E+00 0.773E+00 0.309E-04 0.105E-03 -.369E-04
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0.598E+00 0.478E+01 -.168E+02 -.756E+00 -.436E+01 0.151E+02 -.376E-01 0.896E-01 -.412E+00 0.219E-03 -.113E-03 -.328E-03
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-.675E+02 -.114E+03 0.280E+02 0.771E+02 0.139E+03 -.301E+02 -.137E+02 -.353E+02 0.291E+01 -.467E-03 -.966E-03 -.162E-02
0.826E+02 0.617E+02 0.334E+02 -.911E+02 -.697E+02 -.428E+02 0.134E+02 0.131E+02 0.164E+02 0.169E-03 -.929E-03 -.520E-03
0.438E+02 -.176E+02 0.473E+02 -.447E+02 0.185E+02 -.480E+02 0.171E+01 -.161E+01 0.129E+01 0.392E-03 -.966E-03 0.460E-03
-.177E+02 -.377E+02 -.164E+02 0.243E+02 0.295E+02 0.220E+02 -.906E+01 0.108E+02 -.776E+01 0.783E-03 -.105E-02 0.156E-03
0.119E+02 0.372E+02 -.461E+01 -.215E+02 -.275E+02 0.160E+02 0.932E+01 -.943E+01 -.111E+02 0.243E-02 -.186E-02 -.363E-04
0.317E+02 0.132E+03 0.603E+01 -.295E+02 -.126E+03 -.648E+01 0.187E+01 0.483E+01 -.395E+00 -.240E-03 -.816E-03 -.146E-02
0.827E+02 -.197E+01 0.416E+02 -.887E+02 0.214E+01 -.461E+02 0.113E+02 -.211E+00 0.829E+01 -.184E-02 -.141E-02 0.241E-03
-.608E+02 0.154E+03 -.722E+02 0.560E+02 -.164E+03 0.690E+02 0.487E+01 0.100E+02 0.341E+01 -.492E-03 -.513E-03 0.530E-03
-.247E+02 0.151E+02 -.102E+02 0.406E+02 -.206E+02 0.144E+02 -.158E+02 0.550E+01 -.426E+01 0.165E-03 -.521E-03 0.226E-03
-.603E+02 0.353E+01 -.431E+02 0.667E+02 -.309E+01 0.476E+02 -.119E+02 -.350E+00 -.798E+01 0.285E-02 -.339E-02 0.509E-02
-.274E+02 -.541E+02 -.863E+02 0.287E+02 0.567E+02 0.861E+02 -.504E+01 -.777E+01 -.521E+01 0.328E-03 -.443E-03 -.884E-03
0.394E+01 0.698E+01 0.455E+01 -.398E+01 -.688E+01 -.471E+01 0.732E-01 -.144E+00 0.233E+00 -.200E-03 0.369E-03 0.431E-03
-----------------------------------------------------------------------------------------------
0.121E+02 0.131E+02 0.342E+01 -.386E-13 0.192E-12 0.284E-13 -.122E+02 -.131E+02 -.343E+01 0.400E-02 -.919E-02 0.485E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.73600 7.41664 7.85737 -0.609740 0.311956 -0.512998
-9.03121 -0.16147 24.03706 -0.171118 -0.633689 -0.421054
3.38534 4.91243 3.56260 -0.141358 -0.313453 0.187249
2.43321 13.31695 3.60543 0.023150 -0.064846 0.021546
2.27218 6.07610 10.34555 2.114325 -3.028281 2.351712
2.54581 0.70999 9.89250 -0.374393 0.532906 -0.333505
7.20089 4.81259 12.39833 0.021617 0.069894 -0.202717
2.34684 14.04832 1.93145 0.032266 -0.033339 -0.052221
11.22044 3.71302 3.66996 -0.020823 0.024637 -0.028441
5.43897 15.37373 0.68225 0.004658 0.002726 -0.010341
5.61303 14.39350 4.79099 -0.315011 0.096489 -0.241572
-0.31482 15.45040 7.35987 0.115965 0.120667 0.185844
6.47503 1.62797 4.05616 -0.067336 -0.023775 -0.055957
2.43815 13.59508 2.73014 -0.061142 0.107557 0.046382
6.44244 5.08699 1.49405 -0.135691 -0.376637 0.090368
12.39544 5.85066 1.77639 -0.193359 -0.339944 0.161059
7.08725 9.24667 14.65406 0.000662 -0.009694 -0.001083
1.13360 4.64662 6.19957 0.134389 -0.125590 0.016172
6.69759 5.75517 1.30684 0.143671 0.434386 -0.080791
7.16945 1.85320 4.22095 0.207891 0.041830 -0.034794
9.18611 6.42848 9.29118 0.444913 -0.558386 0.469938
5.06067 14.65412 4.33343 0.263755 -0.178309 0.242335
12.73171 6.44183 1.48655 0.193756 0.332044 -0.157265
14.60123 3.15211 1.10458 -0.195179 0.514394 -2.066822
1.95747 4.74667 14.23723 -0.915260 -0.361864 -0.560044
3.68123 5.51103 3.24245 0.148207 0.321691 -0.197738
5.63892 12.15701 7.89995 0.095817 0.730013 0.310295
13.95921 9.35267 6.36098 -0.022650 0.047402 -0.081852
6.29692 2.61521 0.50980 -4.064535 -10.552309 0.837872
13.89161 -12.08333 -17.12355 4.975869 5.139560 6.992831
-0.28316 18.50983 40.06409 0.807431 -0.664533 0.590331
48.06109 -40.02627 26.18716 -2.480562 2.693649 -2.119257
1.83200 1.47578 10.39663 -0.310073 0.240403 0.324464
5.82153 1.38375 0.60830 4.065449 10.508713 -0.851218
4.38977 2.67217 5.45869 5.208174 -0.040038 3.794434
8.43858 5.77347 8.74073 0.092515 0.178219 0.255153
12.27162 3.36125 3.92726 0.121936 -0.035783 -0.067786
35.71197 2.64115 -8.63492 -5.459063 0.092564 -3.540543
14.65970 3.71014 14.03533 -3.705395 -5.152026 -5.338864
-47.03686 56.80172 -12.30452 0.026270 -0.049204 0.078877
-----------------------------------------------------------------------------------
total drift: -0.012987 0.006370 -0.003988
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -109.1610476498 eV
energy without entropy= -108.5459298799 energy(sigma->0) = -108.95600839
d Force = 0.5711546E+02[-0.790E+01, 0.122E+03] d Energy = 0.1576898E+02 0.413E+02
d Force = 0.2240832E+03[ 0.893E+02, 0.359E+03] d Ewald = 0.1800967E+03 0.440E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.269E+02 g(Stress)= 0.000E+00
retain information from N= 4 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 20.9193
eigenvalue spectrum of G is 82.8095 0.0020 0.6318 0.2340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.7574815E+01 (-0.4252868E+02)
number of electron 97.9999995 magnetization
augmentation part 9.0114264 magnetization
free energy = -0.116735856872E+03 energy without entropy= -0.116247599105E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 2) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.2519890E+02 (-0.8864977E+01)
number of electron 97.9999991 magnetization
augmentation part 9.5044775 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2564
0.2564
free energy = -0.141934753241E+03 energy without entropy= -0.141827079894E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 3) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1539811E+02 (-0.7903681E+01)
number of electron 97.9999977 magnetization
augmentation part 7.8853930 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2332
0.3538 0.1126
free energy = -0.126536638249E+03 energy without entropy= -0.126559996578E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 4) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.6622405E+01 (-0.1110287E+02)
number of electron 97.9999983 magnetization
augmentation part 8.9928056 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2057
0.3743 0.1214 0.1214
free energy = -0.119914233073E+03 energy without entropy= -0.119837101925E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 5) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.5707628E+01 (-0.1010064E+01)
number of electron 97.9999999 magnetization
augmentation part 9.2542077 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2501
0.5869 0.1383 0.1377 0.1377
free energy = -0.114206604986E+03 energy without entropy= -0.114055671309E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 6) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.3086894E+01 (-0.1981110E+01)
number of electron 97.9999990 magnetization
augmentation part 8.4233264 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2448
0.7062 0.1610 0.1610 0.0981 0.0981
free energy = -0.117293498770E+03 energy without entropy= -0.117232720707E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 7) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2113912E+01 (-0.7178449E+00)
number of electron 98.0000000 magnetization
augmentation part 8.9432688 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2357
0.7469 0.2432 0.1238 0.1238 0.1077 0.0691
free energy = -0.115179586739E+03 energy without entropy= -0.115102739554E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 8) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.9842895E+00 (-0.9174188E+00)
number of electron 97.9999991 magnetization
augmentation part 8.8175607 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2189
0.6867 0.2765 0.1884 0.1238 0.0979 0.0979 0.0612
free energy = -0.114195297240E+03 energy without entropy= -0.113895369712E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 9) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.3725987E+00 (-0.1995422E+00)
number of electron 97.9999987 magnetization
augmentation part 8.4583740 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1952
0.6678 0.2880 0.1904 0.1209 0.1016 0.1016 0.0568 0.0343
free energy = -0.113822698551E+03 energy without entropy= -0.113576581540E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 10) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.4886439E+00 (-0.8446480E-01)
number of electron 97.9999992 magnetization
augmentation part 8.6152638 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1829
0.6415 0.2359 0.2359 0.1131 0.1131 0.1314 0.0679 0.0679 0.0390
free energy = -0.113334054642E+03 energy without entropy= -0.113007134059E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 11) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.8726815E-01 (-0.4717449E-01)
number of electron 97.9999986 magnetization
augmentation part 8.4842830 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2026
0.6125 0.3439 0.3439 0.1652 0.1547 0.1146 0.1146 0.0719 0.0719 0.0333
free energy = -0.113246786492E+03 energy without entropy= -0.112856642983E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 12) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2471497E+00 (-0.1399534E+00)
number of electron 97.9999996 magnetization
augmentation part 8.8529512 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2412
0.6346 0.6346 0.5757 0.1902 0.1266 0.1266 0.0971 0.0971 0.0704 0.0665
0.0333
free energy = -0.112999636765E+03 energy without entropy= -0.112551413379E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 13) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.4134483E-01 (-0.2023218E+00)
number of electron 97.9999998 magnetization
augmentation part 8.9265931 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2710
0.8217 0.8217 0.5830 0.2218 0.2218 0.1210 0.1210 0.0913 0.0913 0.0622
0.0622 0.0333
free energy = -0.112958291938E+03 energy without entropy= -0.112507493254E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 14) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.2035499E+00 (-0.1310442E+00)
number of electron 97.9999996 magnetization
augmentation part 8.9985365 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2858
1.0365 1.0365 0.3531 0.3531 0.2628 0.1237 0.1237 0.0973 0.0973 0.0674
0.0674 0.0631 0.0333
free energy = -0.113161841824E+03 energy without entropy= -0.112852309766E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 15) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2161131E+00 (-0.2279330E+00)
number of electron 97.9999990 magnetization
augmentation part 8.9996748 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2983
1.1855 1.1855 0.4087 0.4087 0.1949 0.1638 0.1195 0.1195 0.0900 0.0900
0.0624 0.0624 0.0333 0.0527
free energy = -0.112945728736E+03 energy without entropy= -0.112435815474E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 16) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.9180947E-01 (-0.6255840E-01)
number of electron 97.9999991 magnetization
augmentation part 8.9694115 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2834
1.1455 1.1455 0.3859 0.3859 0.2546 0.1461 0.1461 0.1207 0.1207 0.0900
0.0900 0.0641 0.0641 0.0579 0.0333
free energy = -0.112853919269E+03 energy without entropy= -0.112291121011E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 17) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1346853E+00 (-0.7604516E-01)
number of electron 97.9999997 magnetization
augmentation part 8.9847845 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3103
1.2684 1.2684 0.5372 0.3580 0.3580 0.2200 0.2200 0.1216 0.1216 0.0949
0.0949 0.0848 0.0333 0.0634 0.0634 0.0565
free energy = -0.112719233934E+03 energy without entropy= -0.112220325375E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 18) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2006154E+00 (-0.8300890E-01)
number of electron 98.0000000 magnetization
augmentation part 9.0664218 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3265
1.4376 1.4376 0.5890 0.3918 0.3918 0.2885 0.2025 0.1216 0.1216 0.0955
0.0955 0.0333 0.0808 0.0808 0.0629 0.0629 0.0568
free energy = -0.112919849298E+03 energy without entropy= -0.112566093499E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 19) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1247138E+00 (-0.3970621E-01)
number of electron 97.9999998 magnetization
augmentation part 9.0857465 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3264
1.4904 1.4904 0.5295 0.4382 0.4382 0.2559 0.2559 0.1561 0.1222 0.1222
0.1030 0.0931 0.0931 0.0333 0.0704 0.0632 0.0632 0.0566
free energy = -0.112795135451E+03 energy without entropy= -0.112374059546E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 20) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.3782092E-01 (-0.3511396E-01)
number of electron 97.9999997 magnetization
augmentation part 9.0156896 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3318
1.5016 1.5016 0.6242 0.5019 0.5019 0.2880 0.2880 0.1694 0.1217 0.1217
0.1362 0.0927 0.0927 0.0333 0.0743 0.0731 0.0628 0.0628 0.0566
free energy = -0.112757314533E+03 energy without entropy= -0.112275116655E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 21) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2787960E-02 (-0.2094365E-01)
number of electron 97.9999996 magnetization
augmentation part 9.0246151 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3282
1.5396 1.5396 0.6380 0.5235 0.5235 0.3071 0.3071 0.1746 0.1500 0.1217
0.1217 0.0935 0.0935 0.0333 0.0794 0.0566 0.0629 0.0629 0.0696 0.0658
free energy = -0.112754526573E+03 energy without entropy= -0.112238883221E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 22) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.5461440E-01 (-0.5308542E-02)
number of electron 97.9999997 magnetization
augmentation part 8.9879467 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3395
1.6313 1.6313 0.6028 0.6028 0.4021 0.4021 0.3234 0.3234 0.1805 0.1547
0.1218 0.1218 0.0937 0.0937 0.0909 0.0333 0.0566 0.0629 0.0629 0.0705
0.0664
free energy = -0.112699912172E+03 energy without entropy= -0.112197669029E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 23) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1005358E-01 (-0.6822221E-02)
number of electron 97.9999995 magnetization
augmentation part 8.9300634 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3348
1.6451 1.6451 0.6075 0.6075 0.5292 0.3543 0.3196 0.3196 0.2024 0.1575
0.1218 0.1218 0.1115 0.0933 0.0933 0.0333 0.0846 0.0566 0.0629 0.0629
0.0701 0.0663
free energy = -0.112689858588E+03 energy without entropy= -0.112151314799E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 24) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.1709352E-01 (-0.4097611E-02)
number of electron 97.9999995 magnetization
augmentation part 8.9387421 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3444
1.6974 1.6974 0.6104 0.6104 0.5932 0.3837 0.3837 0.3280 0.3280 0.1811
0.1536 0.1218 0.1218 0.0935 0.0935 0.0333 0.0911 0.0801 0.0566 0.0629
0.0629 0.0696 0.0672
free energy = -0.112706952110E+03 energy without entropy= -0.112149222515E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 25) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.3102383E-02 (-0.1330007E-02)
number of electron 97.9999996 magnetization
augmentation part 8.9688737 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3985
2.1728 1.5856 0.9962 0.9962 0.5095 0.5095 0.5286 0.3302 0.3302 0.3172
0.1805 0.1534 0.1218 0.1218 0.0934 0.0934 0.0333 0.0923 0.0796 0.0566
0.0629 0.0629 0.0697 0.0670
free energy = -0.112703849727E+03 energy without entropy= -0.112178371938E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 26) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.3986895E-02 (-0.1082834E-02)
number of electron 97.9999995 magnetization
augmentation part 8.9262375 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4084
2.5345 1.4814 0.9671 0.9671 0.5499 0.5499 0.4500 0.4500 0.3325 0.3325
0.3070 0.1805 0.1534 0.1218 0.1218 0.0934 0.0934 0.0333 0.0923 0.0796
0.0566 0.0629 0.0629 0.0697 0.0670
free energy = -0.112699862833E+03 energy without entropy= -0.112150572797E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 27) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1771431E-02 (-0.3000683E-03)
number of electron 97.9999996 magnetization
augmentation part 8.9369960 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4394
2.8535 1.2739 1.2739 0.8971 0.7572 0.7572 0.4985 0.4985 0.3301 0.3301
0.3521 0.3128 0.1801 0.1534 0.1218 0.1218 0.0934 0.0934 0.0333 0.0922
0.0796 0.0566 0.0629 0.0629 0.0697 0.0670
free energy = -0.112701634264E+03 energy without entropy= -0.112166897601E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 28) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1093949E-02 (-0.1044059E-03)
number of electron 97.9999995 magnetization
augmentation part 8.9272478 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4851
3.1988 1.6046 1.6046 0.8654 0.8654 0.7847 0.5200 0.5200 0.4937 0.3842
0.3317 0.3317 0.3039 0.1802 0.1534 0.1218 0.1218 0.0934 0.0934 0.0333
0.0922 0.0796 0.0566 0.0629 0.0629 0.0697 0.0670
free energy = -0.112702728213E+03 energy without entropy= -0.112164660686E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 29) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.6785831E-03 (-0.8713966E-04)
number of electron 97.9999995 magnetization
augmentation part 8.9290568 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5038
3.3142 1.7722 1.7722 0.8720 0.8720 0.6750 0.6750 0.5188 0.5188 0.4758
0.3314 0.3314 0.3834 0.3058 0.1802 0.1534 0.1218 0.1218 0.0934 0.0934
0.0333 0.0922 0.0796 0.0566 0.0629 0.0629 0.0697 0.0670
free energy = -0.112702049630E+03 energy without entropy= -0.112165602762E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 30) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.4301638E-03 (-0.3474216E-04)
number of electron 97.9999996 magnetization
augmentation part 8.9367749 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5210
3.3308 1.7756 1.7756 1.0552 1.0552 0.7574 0.7574 0.5204 0.5204 0.5487
0.3315 0.3315 0.4013 0.3543 0.3064 0.1802 0.1534 0.1218 0.1218 0.0934
0.0934 0.0333 0.0922 0.0796 0.0566 0.0629 0.0629 0.0697 0.0670
free energy = -0.112702479794E+03 energy without entropy= -0.112167153647E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 31) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1966265E-03 (-0.1751773E-04)
number of electron 97.9999996 magnetization
augmentation part 8.9414453 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5489
3.5772 1.8286 1.8286 1.2114 1.2114 0.8065 0.8065 0.5183 0.5183 0.5720
0.5720 0.3315 0.3315 0.4021 0.3582 0.3057 0.1802 0.1534 0.1218 0.1218
0.0934 0.0934 0.0333 0.0922 0.0796 0.0566 0.0629 0.0629 0.0697 0.0670
free energy = -0.112702676420E+03 energy without entropy= -0.112171119921E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 32) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.4703308E-04 (-0.2847484E-04)
number of electron 97.9999995 magnetization
augmentation part 8.9315827 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5598
3.7626 2.1758 1.6513 1.1874 1.1874 0.8702 0.8702 0.5847 0.5847 0.5207
0.5207 0.4141 0.4141 0.3314 0.3314 0.3538 0.3058 0.1802 0.1534 0.1218
0.1218 0.0934 0.0934 0.0333 0.0922 0.0796 0.0566 0.0629 0.0629 0.0697
0.0670
free energy = -0.112702629387E+03 energy without entropy= -0.112168034523E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 33) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.1238963E-03 (-0.3167695E-05)
number of electron 97.9999995 magnetization
augmentation part 8.9321182 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5932
3.9961 2.5610 1.4229 1.4229 1.0656 1.0656 0.9867 0.7298 0.7298 0.5166
0.5166 0.4864 0.4864 0.3315 0.3315 0.3830 0.3563 0.3055 0.1802 0.1534
0.1218 0.1218 0.0934 0.0934 0.0333 0.0922 0.0796 0.0566 0.0629 0.0629
0.0697 0.0670
free energy = -0.112702753283E+03 energy without entropy= -0.112167420769E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 34) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) :-0.7071018E-04 (-0.1212738E-04)
number of electron 97.9999996 magnetization
augmentation part 8.9368027 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6204
4.4451 2.7110 1.6162 1.6162 1.0935 1.0935 0.8129 0.7364 0.7364 0.5805
0.5805 0.5189 0.5189 0.3315 0.3315 0.4022 0.4022 0.3514 0.3057 0.1802
0.1534 0.1218 0.1218 0.0934 0.0934 0.0333 0.0922 0.0796 0.0566 0.0629
0.0629 0.0697 0.0670
free energy = -0.112702823994E+03 energy without entropy= -0.112170188469E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 35) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.3527527E-04 (-0.7668288E-05)
number of electron 97.9999995 magnetization
augmentation part 8.9332249 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6377
4.7545 2.8268 1.7454 1.7454 1.0897 1.0897 0.7522 0.7522 0.7518 0.7518
0.5176 0.5176 0.5007 0.5007 0.3315 0.3315 0.4189 0.3558 0.3558 0.3058
0.1802 0.1534 0.1218 0.1218 0.0934 0.0934 0.0333 0.0922 0.0796 0.0566
0.0629 0.0629 0.0697 0.0670
free energy = -0.112702859269E+03 energy without entropy= -0.112167661174E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 36) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) :-0.5791953E-04 (-0.1400721E-05)
number of electron 97.9999995 magnetization
augmentation part 8.9336141 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6786
5.3051 3.0213 1.9193 1.6757 1.2112 1.2112 0.9690 0.9690 0.7138 0.7138
0.5176 0.5176 0.5870 0.5870 0.3315 0.3315 0.4432 0.4119 0.3699 0.3514
0.3057 0.1802 0.1534 0.1218 0.1218 0.0934 0.0934 0.0333 0.0922 0.0796
0.0566 0.0629 0.0629 0.0697 0.0670
free energy = -0.112702917188E+03 energy without entropy= -0.112167729260E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 37) ---------------------------------------
eigenvalue-minimisations : 90
total energy-change (2. order) :-0.3180470E-04 (-0.1506141E-05)
number of electron 97.9999996 magnetization
augmentation part 8.9350386 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7057
5.8234 2.7384 2.7384 1.4024 1.4024 1.1146 1.1146 0.9704 0.7263 0.7263
0.7041 0.5179 0.5179 0.5229 0.5229 0.4700 0.3315 0.3315 0.4170 0.3655
0.3522 0.3057 0.1802 0.1534 0.1218 0.1218 0.0934 0.0934 0.0333 0.0922
0.0796 0.0566 0.0629 0.0629 0.0697 0.0670
free energy = -0.112702948993E+03 energy without entropy= -0.112168708934E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 38) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.2739135E-04 (-0.6095019E-06)
number of electron 97.9999996 magnetization
augmentation part 8.9342252 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7375
6.2071 2.9264 2.9264 1.5591 1.5591 1.1299 1.1299 0.8655 0.8655 0.7419
0.7419 0.7054 0.5178 0.5178 0.5279 0.5279 0.3315 0.3315 0.4396 0.4262
0.3603 0.3540 0.3057 0.1802 0.1534 0.1218 0.1218 0.0934 0.0934 0.0333
0.0922 0.0796 0.0566 0.0629 0.0629 0.0697 0.0670
free energy = -0.112702976384E+03 energy without entropy= -0.112168797151E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 39) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.1433485E-04 (-0.2197960E-06)
number of electron 97.9999996 magnetization
augmentation part 8.9341308 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7632
6.4858 3.4066 2.6651 1.7491 1.7491 1.0728 1.0728 1.0662 1.0662 0.7327
0.7327 0.7603 0.5179 0.5179 0.5437 0.5437 0.4698 0.4698 0.3315 0.3315
0.4089 0.3632 0.3522 0.3057 0.1802 0.1534 0.1218 0.1218 0.0934 0.0934
0.0333 0.0922 0.0796 0.0566 0.0629 0.0629 0.0697 0.0670
free energy = -0.112702990719E+03 energy without entropy= -0.112168712420E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 40) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.6712712E-05 (-0.1824794E-06)
number of electron 97.9999996 magnetization
augmentation part 8.9341308 magnetization
free energy = -0.112702997432E+03 energy without entropy= -0.112168932613E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201 0.7089 0.6991
(the norm of the test charge is 1.0000)
1-112.2908 2 -80.0009 3 -40.6129 4 -42.8894 5 -41.8158
6 -42.8472 7 -41.7572 8 -42.9009 9 -43.1500 10 -44.4723
11 -40.9871 12 -41.4891 13 -40.3513 14 -43.1459 15 -40.4203
16 -41.2407 17 -41.3311 18 -41.6143 19 -40.4027 20 -40.2932
21 -42.7414 22 -40.9928 23 -41.2432 24 -42.4781 25 -41.9100
26 -40.6128 27 -41.9973 28 -41.2686 29 -73.8215 30 -74.1805
31 -75.1442 32 -74.4874 33 -62.0254 34 -60.3674 35 -58.2011
36 -59.7667 37 -61.8749 38 -58.2864 39 -61.0203 40 -62.6241
E-fermi : -5.6305 XC(G=0): -2.3569 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.8162 2.00000
2 -26.7788 2.00000
3 -26.6948 2.00000
4 -26.6097 2.00000
5 -26.5114 2.00000
6 -20.9987 2.00000
7 -20.6055 2.00000
8 -19.4587 2.00000
9 -18.0391 2.00000
10 -17.7531 2.00000
11 -17.2141 2.00000
12 -16.2745 2.00000
13 -16.1420 2.00000
14 -15.8634 2.00000
15 -14.7962 2.00000
16 -14.1026 2.00000
17 -12.8460 2.00000
18 -11.6837 2.00000
19 -10.8089 2.00000
20 -9.9793 2.00000
21 -9.8672 2.00000
22 -9.4378 2.00000
23 -9.3175 2.00000
24 -9.0281 2.00000
25 -8.7158 2.00000
26 -8.2485 2.00000
27 -7.9391 2.00000
28 -7.8416 2.00000
29 -7.8141 2.00000
30 -7.7921 2.00000
31 -7.6588 2.00000
32 -7.6375 2.00000
33 -7.4070 2.00000
34 -7.1654 2.00000
35 -6.7293 2.00000
36 -6.2815 2.00004
37 -6.0910 2.00534
38 -5.9632 2.04035
39 -5.9383 2.05179
40 -5.9070 2.06481
41 -5.8056 2.01372
42 -5.7873 1.97159
43 -5.7167 1.65962
44 -5.6990 1.54326
45 -5.6926 1.49826
46 -5.6729 1.34959
47 -5.6678 1.30955
48 -5.6384 1.06626
49 -5.6274 0.97348
50 -5.6184 0.89797
51 -5.5919 0.67990
52 -5.5860 0.63373
53 -5.5832 0.61180
54 -5.5615 0.45250
55 -5.5566 0.41951
56 -5.5424 0.32832
57 -5.5315 0.26529
58 -5.5079 0.14832
59 -5.4993 0.11271
60 -5.4521 -0.01995
61 -5.3219 -0.05140
62 -5.2634 -0.02621
63 -5.0024 -0.00008
64 -4.9947 -0.00007
65 -3.5038 -0.00000
66 -2.7415 -0.00000
67 -2.2913 -0.00000
68 -1.8213 -0.00000
69 -1.7945 -0.00000
70 -1.7810 -0.00000
71 -0.5335 -0.00000
72 -0.4037 -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
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 13.27087 -443.83134 404.96755 48.35627 -134.88572 116.34953
Hartree 1406.35298 853.29975 1837.85458 14.42316 -78.04292 -29.11567
E(xc) -353.45120 -352.71047 -353.47021 0.13747 -0.63611 0.94855
Local -2484.03471 -1479.47394 -3326.79973 -34.46650 203.89955 -55.33830
n-local -26.23160 -19.59328 -21.39554 -2.01183 -5.82039 1.46411
augment 188.94083 187.60642 188.58834 0.15577 0.41933 -0.30216
Kinetic 1235.22782 1211.62012 1237.12909 -35.01444 12.23133 -32.95560
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.8171497 -30.9748773 -21.0180615 -8.4201131 -2.8349331 1.0504658
in kB -3.7109511 -14.7043692 -9.9776775 -3.9971894 -1.3457972 0.4986763
external PRESSURE = -9.4643326 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.502E+02 -.250E+03 0.102E+03 -.512E+02 0.255E+03 -.104E+03 0.349E+00 -.464E+01 0.121E+01 -.203E-02 0.261E-02 -.410E-02
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0.148E+02 0.601E+01 -.475E+01 -.165E+02 -.953E+01 0.668E+01 0.189E+01 0.392E+01 -.212E+01 0.156E-03 -.184E-03 0.143E-03
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0.714E+00 0.474E+01 -.181E+02 -.839E+00 -.429E+01 0.163E+02 -.327E-01 0.977E-01 -.471E+00 -.472E-03 0.109E-03 0.553E-03
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0.884E+02 0.619E+02 0.433E+02 -.978E+02 -.705E+02 -.549E+02 0.146E+02 0.135E+02 0.193E+02 -.880E-03 -.314E-03 -.595E-04
0.459E+02 -.163E+02 0.486E+02 -.471E+02 0.173E+02 -.492E+02 0.219E+01 -.164E+01 0.105E+01 -.169E-02 -.118E-02 -.956E-03
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0.104E+02 0.386E+02 -.520E+01 -.196E+02 -.293E+02 0.172E+02 0.889E+01 -.901E+01 -.116E+02 -.718E-03 -.538E-03 -.894E-03
0.320E+02 0.132E+03 0.643E+01 -.298E+02 -.126E+03 -.687E+01 0.185E+01 0.480E+01 -.409E+00 0.389E-03 0.341E-03 0.880E-03
0.149E+03 -.448E+01 0.885E+02 -.161E+03 0.520E+01 -.968E+02 0.157E+01 -.243E+00 0.108E+01 0.278E-02 -.292E-04 0.134E-02
-.604E+02 0.154E+03 -.727E+02 0.555E+02 -.163E+03 0.695E+02 0.497E+01 0.970E+01 0.349E+01 0.173E-03 -.137E-02 -.478E-03
-.244E+02 0.151E+02 -.103E+02 0.403E+02 -.206E+02 0.144E+02 -.158E+02 0.550E+01 -.415E+01 -.125E-02 0.333E-03 -.709E-05
-.126E+03 0.415E+01 -.907E+02 0.138E+03 -.433E+01 0.989E+02 -.104E+01 -.169E+00 -.708E+00 -.894E-03 0.766E-04 -.162E-02
-.334E+02 -.556E+02 -.994E+02 0.345E+02 0.576E+02 0.988E+02 -.507E+01 -.703E+01 -.518E+01 -.879E-03 -.268E-03 0.101E-02
0.398E+01 0.690E+01 0.456E+01 -.402E+01 -.681E+01 -.471E+01 0.755E-01 -.146E+00 0.236E+00 0.121E-03 0.349E-03 0.764E-04
-----------------------------------------------------------------------------------------------
0.120E+02 0.941E+01 0.369E+01 -.551E-13 -.888E-15 -.622E-13 -.120E+02 -.941E+01 -.369E+01 -.168E-02 -.354E-04 -.129E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.73600 7.41664 7.85737 -0.611660 0.302739 -0.516425
-9.03789 -0.18634 24.02068 -0.156218 -0.793843 -0.376556
3.38076 4.90208 3.56892 0.214042 0.401689 -0.191504
2.43412 13.31441 3.60627 0.022285 -0.047031 -0.005693
2.35466 5.95798 10.43741 1.848086 -2.775568 2.159491
2.53136 0.73067 9.87933 -0.453047 0.595642 -0.332822
7.20172 4.81533 12.39040 0.035245 0.070872 -0.207759
2.34813 14.04702 1.92938 0.032188 -0.041285 -0.023671
11.22001 3.71383 3.66909 0.086550 -0.014423 0.008423
5.43906 15.37361 0.68189 0.014872 0.020153 -0.000391
5.60200 14.39666 4.78261 0.372501 -0.228069 0.328930
-0.31029 15.45517 7.36717 0.113827 0.122749 0.184502
6.47289 1.62717 4.05405 0.344215 0.098080 0.023860
2.43575 13.59930 2.73199 -0.057204 0.099416 0.047267
6.43809 5.07477 1.49689 0.193685 0.483883 -0.148091
12.38906 5.83946 1.78167 0.224887 0.397625 -0.199785
7.08727 9.24629 14.65401 0.000295 -0.009895 -0.001803
1.13871 4.64174 6.20029 0.047927 -0.082578 0.033695
6.70225 5.76965 1.30438 -0.185799 -0.426247 0.157169
7.17726 1.85462 4.21936 -0.101789 -0.123437 -0.190909
9.20345 6.40651 9.30953 0.418009 -0.553588 0.449175
5.06969 14.64775 4.34184 -0.423618 0.147800 -0.325265
12.73810 6.45271 1.48143 -0.225085 -0.406342 0.204130
14.59581 3.16489 1.06555 -0.158262 0.548148 -2.295105
1.92396 4.73334 14.21511 -0.963736 -0.382779 -0.492576
3.68607 5.52170 3.23572 -0.207211 -0.399398 0.189071
5.64267 12.18557 7.91209 0.104846 0.818867 0.347092
13.95832 9.35452 6.35777 -0.023228 0.048201 -0.083181
6.29671 2.61364 0.50979 -4.047120 -10.498144 0.816366
13.93713 -12.03038 -17.10074 5.132393 4.957993 7.720433
-0.25123 18.48392 40.08531 0.984794 -0.678105 0.494943
47.96418 -39.92132 26.10520 -2.250068 2.415265 -1.972645
1.81966 1.48545 10.40939 -0.328035 0.249849 0.315601
5.82186 1.38385 0.60776 4.040728 10.445140 -0.843023
4.57639 2.67110 5.59543 -10.876623 0.471646 -7.218695
8.44235 5.78048 8.75085 0.114938 0.166847 0.284006
12.27585 3.36003 3.92450 0.005683 0.003371 -0.100087
35.51541 2.64438 -8.76168 10.583057 -0.347644 7.459454
14.65937 3.66310 14.03647 -3.893729 -5.008394 -5.777639
-47.03583 56.79979 -12.30142 0.027377 -0.049204 0.080018
-----------------------------------------------------------------------------------
total drift: 0.000610 -0.001281 0.001374
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.7029974320 eV
energy without entropy= -112.1689326133 energy(sigma->0) = -112.52497583
d Force = 0.1099821E+01[-0.353E+01, 0.573E+01] d Energy = 0.3541950E+01-0.244E+01
d Force =-0.8576805E+02[-0.109E+03,-0.621E+02] d Ewald =-0.8196902E+02-0.380E+01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.396E+02 g(Stress)= 0.000E+00
retain information from N= 5 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 19.9636
eigenvalue spectrum of G is 98.6667 0.7038 0.0020 0.2228 0.2228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.8230352E+01 (-0.1526979E+02)
number of electron 97.9999997 magnetization
augmentation part 9.0267938 magnetization
free energy = -0.120933343008E+03 energy without entropy= -0.120372953775E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 2) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.2646168E+02 (-0.1266109E+02)
number of electron 97.9999979 magnetization
augmentation part 7.8350840 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2366
0.2366
free energy = -0.147395020341E+03 energy without entropy= -0.147314439646E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 3) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1107373E+02 (-0.9656669E+01)
number of electron 97.9999992 magnetization
augmentation part 9.7065522 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2290
0.2290 0.2290
free energy = -0.136321294386E+03 energy without entropy= -0.136182488353E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 4) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.8228171E+01 (-0.8493395E+01)
number of electron 97.9999975 magnetization
augmentation part 9.1194404 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2107
0.2746 0.2292 0.1284
free energy = -0.128093123881E+03 energy without entropy= -0.128060041441E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 5) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.6408223E+01 (-0.1549934E+01)
number of electron 98.0000000 magnetization
augmentation part 9.2749307 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1792
0.2127 0.2127 0.2145 0.0769
free energy = -0.121684901092E+03 energy without entropy= -0.121536360132E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 6) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.3604028E+01 (-0.6527984E+00)
number of electron 98.0000000 magnetization
augmentation part 9.1406644 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1534
0.2045 0.1949 0.1949 0.0864 0.0864
free energy = -0.118080873535E+03 energy without entropy= -0.117855379841E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 7) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.6577913E+00 (-0.1229595E+00)
number of electron 97.9999998 magnetization
augmentation part 9.0093501 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1888
0.2790 0.2790 0.2183 0.2183 0.0912 0.0471
free energy = -0.117423082258E+03 energy without entropy= -0.117085936168E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 8) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.4148649E-02 (-0.5895018E+00)
number of electron 97.9999988 magnetization
augmentation part 8.8162768 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1932
0.4026 0.4026 0.1427 0.1427 0.1313 0.0831 0.0474
free energy = -0.117418933608E+03 energy without entropy= -0.117352517629E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 9) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1972176E+01 (-0.3436522E+00)
number of electron 97.9999990 magnetization
augmentation part 8.7438158 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1967
0.4417 0.4417 0.1552 0.1552 0.1535 0.1074 0.0716 0.0470
free energy = -0.115446757748E+03 energy without entropy= -0.114961159651E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 10) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.3960844E+00 (-0.1458835E+00)
number of electron 97.9999990 magnetization
augmentation part 8.8525882 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2199
0.5589 0.5589 0.1760 0.1760 0.1623 0.1623 0.0472 0.0719 0.0652
free energy = -0.115050673368E+03 energy without entropy= -0.114587018424E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 11) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.5612208E+00 (-0.2038315E+00)
number of electron 97.9999982 magnetization
augmentation part 8.4151659 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2020
0.5577 0.5577 0.1824 0.1824 0.1621 0.1621 0.0715 0.0715 0.0471 0.0262
free energy = -0.114489452594E+03 energy without entropy= -0.114091176638E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 12) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.4126273E+00 (-0.7931840E-01)
number of electron 97.9999995 magnetization
augmentation part 8.8159122 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2242
0.6722 0.6722 0.2346 0.2346 0.1613 0.1613 0.1149 0.0768 0.0614 0.0473
0.0290
free energy = -0.114076825305E+03 energy without entropy= -0.113713441260E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 13) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1790059E+00 (-0.2811201E+00)
number of electron 97.9999992 magnetization
augmentation part 8.9345673 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2394
0.7013 0.7013 0.4934 0.1692 0.1692 0.1740 0.1740 0.0787 0.0787 0.0570
0.0478 0.0285
free energy = -0.113897819397E+03 energy without entropy= -0.113316728073E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 14) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1354578E+00 (-0.1600881E+00)
number of electron 98.0000000 magnetization
augmentation part 9.1991743 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2355
0.6993 0.6993 0.5611 0.1903 0.1903 0.1609 0.1609 0.1096 0.0781 0.0781
0.0573 0.0478 0.0286
free energy = -0.114033277180E+03 energy without entropy= -0.113639506318E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 15) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.1573851E+00 (-0.2424567E+00)
number of electron 97.9999996 magnetization
augmentation part 9.0279775 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2539
0.8276 0.8276 0.4124 0.4124 0.1810 0.1810 0.1657 0.1657 0.1019 0.0736
0.0736 0.0479 0.0557 0.0286
free energy = -0.113875892116E+03 energy without entropy= -0.113482956311E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 16) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.1149833E-01 (-0.1300577E+00)
number of electron 97.9999990 magnetization
augmentation part 8.8369780 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2997
1.0852 1.0852 0.5730 0.5730 0.1916 0.1916 0.1670 0.1670 0.1104 0.0746
0.0746 0.0699 0.0565 0.0478 0.0286
free energy = -0.113887390449E+03 energy without entropy= -0.113267665499E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 17) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.6350916E+00 (-0.1976717E+00)
number of electron 97.9999994 magnetization
augmentation part 8.8723106 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2814
1.0887 1.0887 0.5683 0.5683 0.1913 0.1913 0.1672 0.1672 0.1106 0.0748
0.0748 0.0698 0.0478 0.0565 0.0286 0.0083
free energy = -0.114522482093E+03 energy without entropy= -0.114054846081E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 18) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.4313252E+00 (-0.1159126E-01)
number of electron 97.9999994 magnetization
augmentation part 8.8610044 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3010
1.1891 1.1891 0.6224 0.6224 0.2048 0.2048 0.1571 0.1571 0.1526 0.1526
0.1122 0.0755 0.0755 0.0478 0.0684 0.0564 0.0286
free energy = -0.114091156881E+03 energy without entropy= -0.113553715843E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 19) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.3437867E+00 (-0.1241318E+00)
number of electron 97.9999994 magnetization
augmentation part 8.8069183 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3166
1.3829 1.3829 0.6463 0.6463 0.2281 0.2281 0.1663 0.1663 0.1428 0.1428
0.1218 0.0927 0.0754 0.0754 0.0478 0.0682 0.0564 0.0286
free energy = -0.113747370211E+03 energy without entropy= -0.113231144239E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 20) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.6073617E-01 (-0.5625301E-01)
number of electron 97.9999995 magnetization
augmentation part 8.9415594 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3352
1.5450 1.5450 0.6409 0.6409 0.4004 0.2151 0.2151 0.1648 0.1648 0.1476
0.1476 0.1124 0.0478 0.0752 0.0752 0.0779 0.0565 0.0674 0.0286
free energy = -0.113808106380E+03 energy without entropy= -0.113349346028E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 21) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.3917222E-01 (-0.6555323E-01)
number of electron 97.9999995 magnetization
augmentation part 8.9922186 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3394
1.7692 1.4442 0.6535 0.6535 0.4709 0.2372 0.2115 0.2115 0.1651 0.1651
0.1341 0.1341 0.1121 0.0478 0.0758 0.0758 0.0565 0.0749 0.0670 0.0286
free energy = -0.113768934165E+03 energy without entropy= -0.113179045971E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 22) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.8202672E-01 (-0.3257296E-01)
number of electron 97.9999994 magnetization
augmentation part 8.8982539 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3312
1.8209 1.4481 0.6585 0.6585 0.4696 0.2903 0.2071 0.2071 0.1646 0.1646
0.1367 0.1367 0.1122 0.0286 0.0760 0.0760 0.0478 0.0735 0.0664 0.0565
0.0562
free energy = -0.113850960881E+03 energy without entropy= -0.113241949133E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 23) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.9587271E-01 (-0.1436137E-01)
number of electron 97.9999992 magnetization
augmentation part 8.8682223 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3451
1.8613 1.5575 0.6774 0.6774 0.4667 0.4667 0.2296 0.2111 0.2111 0.1638
0.1638 0.1462 0.1462 0.1129 0.0286 0.0478 0.0565 0.0758 0.0758 0.0674
0.0739 0.0739
free energy = -0.113755088172E+03 energy without entropy= -0.113119858297E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 24) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1525837E-01 (-0.2424892E-02)
number of electron 97.9999994 magnetization
augmentation part 8.9052681 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3438
1.9261 1.5494 0.6862 0.6862 0.4979 0.4979 0.2185 0.2185 0.2016 0.2016
0.1648 0.1648 0.1432 0.1432 0.1126 0.0286 0.0478 0.0759 0.0759 0.0565
0.0739 0.0676 0.0676
free energy = -0.113739829806E+03 energy without entropy= -0.113115669892E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 25) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.9210051E-02 (-0.1434999E-02)
number of electron 97.9999994 magnetization
augmentation part 8.8931089 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3626
1.8412 1.8412 0.6711 0.6711 0.6846 0.6846 0.2920 0.2920 0.2125 0.2125
0.1644 0.1644 0.1431 0.1431 0.1127 0.0286 0.0478 0.0565 0.0760 0.0760
0.0677 0.0760 0.0717 0.0717
free energy = -0.113749039857E+03 energy without entropy= -0.113120844144E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 26) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.2487876E-01 (-0.9266008E-02)
number of electron 97.9999993 magnetization
augmentation part 8.8998860 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3891
2.2987 1.5616 0.8619 0.8619 0.6573 0.6573 0.4360 0.4360 0.2314 0.2127
0.2127 0.1643 0.1643 0.1434 0.1434 0.1127 0.0286 0.0478 0.0565 0.0760
0.0760 0.0678 0.0753 0.0715 0.0715
free energy = -0.113724161095E+03 energy without entropy= -0.113130670014E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 27) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.6898307E-03 (-0.3052363E-03)
number of electron 97.9999993 magnetization
augmentation part 8.8871740 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4122
2.2758 1.8790 0.9411 0.9411 0.6597 0.6597 0.5163 0.5163 0.3619 0.2407
0.2127 0.2127 0.1643 0.1643 0.1434 0.1434 0.1127 0.0286 0.0478 0.0565
0.0760 0.0760 0.0678 0.0754 0.0715 0.0715
free energy = -0.113724850926E+03 energy without entropy= -0.113130891865E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 28) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.3553695E-03 (-0.1165477E-03)
number of electron 97.9999993 magnetization
augmentation part 8.8885510 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4289
2.3055 2.3055 0.8694 0.8694 0.7810 0.6615 0.6615 0.4639 0.3506 0.3506
0.2357 0.2126 0.2126 0.1643 0.1643 0.1434 0.1434 0.1127 0.0286 0.0478
0.0565 0.0760 0.0760 0.0678 0.0754 0.0715 0.0715
free energy = -0.113725206295E+03 energy without entropy= -0.113135087679E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 29) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1342143E-03 (-0.7093659E-04)
number of electron 97.9999993 magnetization
augmentation part 8.8899942 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4391
2.3499 2.3499 0.8999 0.8999 0.6619 0.6619 0.6399 0.5749 0.5749 0.4364
0.2833 0.2384 0.2127 0.2127 0.1643 0.1643 0.1434 0.1434 0.1127 0.0286
0.0478 0.0565 0.0760 0.0760 0.0678 0.0754 0.0715 0.0715
free energy = -0.113725072081E+03 energy without entropy= -0.113135860853E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 30) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.4773733E-03 (-0.1010730E-03)
number of electron 97.9999993 magnetization
augmentation part 8.8824662 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4709
2.2242 2.2242 1.3134 1.3134 0.8903 0.6611 0.6611 0.6858 0.5790 0.4304
0.4304 0.2806 0.2376 0.2127 0.2127 0.1643 0.1643 0.1434 0.1434 0.1127
0.0286 0.0478 0.0565 0.0760 0.0760 0.0678 0.0754 0.0715 0.0715
free energy = -0.113725549454E+03 energy without entropy= -0.113134632514E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 31) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.3402851E-03 (-0.1224807E-03)
number of electron 97.9999993 magnetization
augmentation part 8.8922615 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4977
2.3977 2.0580 2.0580 1.0783 1.0783 0.6610 0.6610 0.7284 0.6875 0.4581
0.4121 0.4121 0.2797 0.2375 0.2127 0.2127 0.1643 0.1643 0.1434 0.1434
0.1127 0.0286 0.0478 0.0565 0.0760 0.0760 0.0678 0.0754 0.0715 0.0715
free energy = -0.113725209169E+03 energy without entropy= -0.113136075097E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 32) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.6175602E-03 (-0.3694290E-04)
number of electron 97.9999993 magnetization
augmentation part 8.8872786 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5128
2.3891 2.1712 2.1712 1.1126 1.1126 0.7774 0.7774 0.6611 0.6611 0.4968
0.4968 0.4128 0.4128 0.2802 0.2375 0.2127 0.2127 0.1643 0.1643 0.1434
0.1434 0.1127 0.0286 0.0478 0.0565 0.0760 0.0760 0.0678 0.0754 0.0715
0.0715
free energy = -0.113725826730E+03 energy without entropy= -0.113133984897E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 33) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1797495E-03 (-0.8096960E-05)
number of electron 97.9999993 magnetization
augmentation part 8.8834085 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5510
2.4147 2.4378 2.4378 1.2793 1.0541 1.0541 0.9884 0.6611 0.6611 0.6249
0.4876 0.4876 0.4009 0.4009 0.2792 0.2127 0.2127 0.2375 0.1643 0.1643
0.1434 0.1434 0.1127 0.0286 0.0478 0.0565 0.0760 0.0760 0.0678 0.0754
0.0715 0.0715
free energy = -0.113726006479E+03 energy without entropy= -0.113133916758E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 34) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) : 0.5310000E-04 (-0.1086100E-04)
number of electron 97.9999993 magnetization
augmentation part 8.8877579 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5671
2.6680 2.6680 2.3944 1.3326 1.1689 1.1689 0.6611 0.6611 0.7348 0.7348
0.5219 0.4720 0.4720 0.4079 0.4079 0.2127 0.2127 0.2794 0.2375 0.1643
0.1643 0.1434 0.1434 0.1127 0.0286 0.0478 0.0565 0.0760 0.0760 0.0678
0.0754 0.0715 0.0715
free energy = -0.113725953379E+03 energy without entropy= -0.113134570421E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 35) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) :-0.1162129E-03 (-0.3139894E-05)
number of electron 97.9999993 magnetization
augmentation part 8.8894914 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5881
2.6492 2.5583 2.5583 1.8065 1.0486 1.0486 1.0199 0.6611 0.6611 0.7473
0.7473 0.5137 0.5137 0.4184 0.4184 0.3853 0.2792 0.2127 0.2127 0.2375
0.1643 0.1643 0.1434 0.1434 0.1127 0.0286 0.0478 0.0565 0.0760 0.0760
0.0678 0.0754 0.0715 0.0715
free energy = -0.113726069592E+03 energy without entropy= -0.113135072454E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 36) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.1634921E-04 (-0.1715411E-05)
number of electron 97.9999993 magnetization
augmentation part 8.8892408 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6050
2.7897 2.7897 2.4288 1.8288 1.2306 1.2306 0.8960 0.8311 0.8311 0.6611
0.6611 0.5278 0.5278 0.4563 0.4297 0.4297 0.3843 0.2792 0.2375 0.2127
0.2127 0.1643 0.1643 0.1434 0.1434 0.1127 0.0286 0.0478 0.0565 0.0760
0.0760 0.0678 0.0754 0.0715 0.0715
free energy = -0.113726085941E+03 energy without entropy= -0.113134671527E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 37) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.1331910E-04 (-0.1001410E-05)
number of electron 97.9999993 magnetization
augmentation part 8.8881200 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6225
2.7566 2.6755 2.6755 2.1888 1.2787 1.0942 1.0942 0.6611 0.6611 0.7898
0.7898 0.6637 0.6637 0.4834 0.4834 0.4160 0.4160 0.3766 0.2792 0.2375
0.2127 0.2127 0.1643 0.1643 0.1434 0.1434 0.1127 0.0286 0.0478 0.0565
0.0760 0.0760 0.0678 0.0754 0.0715 0.0715
free energy = -0.113726099260E+03 energy without entropy= -0.113134447117E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 38) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.2652165E-04 (-0.2277235E-05)
number of electron 97.9999993 magnetization
augmentation part 8.8879513 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6526
3.6637 2.6335 2.6335 2.2731 1.2781 1.2029 1.2029 0.8363 0.8363 0.6611
0.6611 0.6962 0.6962 0.4867 0.4867 0.4636 0.4157 0.4157 0.3601 0.2792
0.2127 0.2127 0.2375 0.1643 0.1643 0.1434 0.1434 0.1127 0.0286 0.0478
0.0565 0.0760 0.0760 0.0678 0.0754 0.0715 0.0715
free energy = -0.113726125782E+03 energy without entropy= -0.113135026446E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 39) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.9792790E-05 (-0.3808755E-06)
number of electron 97.9999993 magnetization
augmentation part 8.8879513 magnetization
free energy = -0.113726135575E+03 energy without entropy= -0.113135388401E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201 0.7089 0.6991
(the norm of the test charge is 1.0000)
1-112.2408 2 -79.9673 3 -40.6657 4 -42.8250 5 -42.2707
6 -42.8173 7 -41.7012 8 -42.8366 9 -43.1203 10 -44.5029
11 -41.0261 12 -41.4344 13 -40.7652 14 -43.0958 15 -40.5038
16 -41.3078 17 -41.2730 18 -41.5685 19 -40.4883 20 -40.7192
21 -42.6937 22 -41.0302 23 -41.3093 24 -42.6001 25 -41.8048
26 -40.6625 27 -41.9578 28 -41.2159 29 -73.8545 30 -74.1851
31 -75.0985 32 -74.3042 33 -61.9717 34 -60.3985 35 -59.4834
36 -59.7184 37 -61.8126 38 -59.5412 39 -61.0266 40 -62.5734
E-fermi : -5.5878 XC(G=0): -2.3633 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.7670 2.00000
2 -26.7303 2.00000
3 -26.6420 2.00000
4 -26.5604 2.00000
5 -26.4610 2.00000
6 -21.0385 2.00000
7 -20.5715 2.00000
8 -19.5651 2.00000
9 -18.4116 2.00000
10 -17.1737 2.00000
11 -16.7950 2.00000
12 -16.2184 2.00000
13 -16.1047 2.00000
14 -15.8204 2.00000
15 -14.8275 2.00000
16 -14.0584 2.00000
17 -12.7994 2.00000
18 -11.7454 2.00000
19 -10.7831 2.00000
20 -10.0342 2.00000
21 -10.0094 2.00000
22 -9.4972 2.00000
23 -9.3863 2.00000
24 -9.3242 2.00000
25 -8.7966 2.00000
26 -8.7605 2.00000
27 -8.3373 2.00000
28 -8.0660 2.00000
29 -7.8582 2.00000
30 -7.7658 2.00000
31 -7.7629 2.00000
32 -7.6942 2.00000
33 -7.6772 2.00000
34 -7.1984 2.00000
35 -6.7919 2.00000
36 -6.2653 2.00002
37 -5.9065 2.04673
38 -5.8635 2.06507
39 -5.7858 2.04810
40 -5.7658 2.01929
41 -5.7570 2.00173
42 -5.7261 1.91373
43 -5.6643 1.59779
44 -5.6455 1.46624
45 -5.6401 1.42619
46 -5.6193 1.26285
47 -5.6102 1.18857
48 -5.5961 1.06976
49 -5.5883 1.00419
50 -5.5765 0.90409
51 -5.5556 0.73121
52 -5.5442 0.64042
53 -5.5413 0.61798
54 -5.5315 0.54372
55 -5.5175 0.44399
56 -5.5110 0.40011
57 -5.4904 0.27436
58 -5.4764 0.20030
59 -5.4610 0.13042
60 -5.4493 0.08553
61 -5.2904 -0.05644
62 -5.2200 -0.02594
63 -4.9307 -0.00003
64 -4.8738 -0.00001
65 -3.4753 -0.00000
66 -2.7060 -0.00000
67 -2.2716 -0.00000
68 -1.8256 -0.00000
69 -1.8144 -0.00000
70 -1.6892 -0.00000
71 -0.6642 -0.00000
72 -0.5525 -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
-26.056 -0.022 0.078 -0.074 -0.003 8.122 0.011 -0.037
-0.022 -26.015 -0.047 -0.063 0.075 0.011 8.102 0.022
0.078 -0.047 -26.070 -0.007 0.067 -0.037 0.022 8.129
-0.074 -0.063 -0.007 -26.125 -0.012 0.036 0.031 0.004
-0.003 0.075 0.067 -0.012 -26.050 0.001 -0.036 -0.032
8.122 0.011 -0.037 0.036 0.001 2.167 -0.002 0.014
0.011 8.102 0.022 0.031 -0.036 -0.002 2.175 -0.008
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald -16.66274 -441.32952 398.56993 45.87492 -139.62420 97.11248
Hartree 1399.30268 840.23078 1823.73573 13.93348 -80.85453 -22.66770
E(xc) -352.15324 -351.40192 -352.10578 0.11504 -0.65997 0.95560
Local -2463.72662 -1458.82763 -3307.42636 -31.24335 212.39260 -62.26226
n-local -26.05088 -15.24777 -18.61280 -1.84756 -5.17389 -2.24931
augment 189.30568 187.80645 188.87905 0.11791 0.39212 -0.20218
Kinetic 1234.90247 1197.24607 1225.99051 -34.59654 10.51082 -20.00395
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -22.9747882 -29.4156750 -28.8618609 -7.6460983 -3.0170390 -9.3173075
in kB -10.9065733 -13.9641859 -13.7012798 -3.6297497 -1.4322464 -4.4231048
external PRESSURE = -12.8573463 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.502E+02 -.249E+03 0.102E+03 -.512E+02 0.254E+03 -.104E+03 0.350E+00 -.467E+01 0.122E+01 0.280E-01 0.221E-01 0.354E-01
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0.881E+02 0.593E+02 0.469E+02 -.977E+02 -.678E+02 -.595E+02 0.146E+02 0.131E+02 0.206E+02 0.497E-02 0.510E-02 -.629E-02
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0.986E+01 0.389E+02 -.529E+01 -.189E+02 -.298E+02 0.175E+02 0.873E+01 -.884E+01 -.119E+02 -.118E-01 0.958E-02 0.111E-01
0.319E+02 0.132E+03 0.641E+01 -.297E+02 -.126E+03 -.684E+01 0.186E+01 0.481E+01 -.398E+00 0.109E-02 -.337E-02 -.172E-01
0.101E+03 -.311E+01 0.551E+02 -.106E+03 0.340E+01 -.586E+02 0.945E+01 -.320E+00 0.683E+01 -.861E-01 0.505E-02 -.473E-01
-.603E+02 0.153E+03 -.729E+02 0.554E+02 -.163E+03 0.697E+02 0.498E+01 0.956E+01 0.348E+01 0.107E-01 0.133E-01 0.125E-01
-.244E+02 0.151E+02 -.105E+02 0.402E+02 -.206E+02 0.144E+02 -.158E+02 0.548E+01 -.401E+01 0.350E-02 0.270E-02 -.161E-02
-.792E+02 0.410E+01 -.568E+02 0.840E+02 -.372E+01 0.603E+02 -.966E+01 -.268E+00 -.660E+01 0.711E-01 0.157E-02 0.594E-01
-.334E+02 -.534E+02 -.103E+03 0.345E+02 0.552E+02 0.101E+03 -.487E+01 -.661E+01 -.450E+01 0.524E-04 0.283E-02 -.606E-02
0.401E+01 0.692E+01 0.455E+01 -.406E+01 -.682E+01 -.471E+01 0.764E-01 -.148E+00 0.238E+00 0.161E-02 -.163E-02 -.327E-03
-----------------------------------------------------------------------------------------------
0.131E+02 0.888E+01 0.273E+01 -.888E-13 0.142E-13 0.142E-13 -.131E+02 -.890E+01 -.273E+01 0.299E-01 0.768E-02 0.111E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.73600 7.41664 7.85737 -0.600700 0.290234 -0.504766
-9.03999 -0.19680 24.01560 -0.173254 -0.768235 -0.445001
3.38311 4.90641 3.56691 0.080865 0.132682 -0.048455
2.43442 13.31378 3.60621 0.020502 -0.052625 0.007172
2.37948 5.92076 10.46637 1.179432 -1.851949 1.462697
2.52528 0.73864 9.87494 -0.459528 0.595939 -0.345185
7.20219 4.81627 12.38764 0.038486 0.072245 -0.209590
2.34856 14.04648 1.92904 0.030746 -0.034135 -0.038364
11.22097 3.71372 3.66912 0.059936 -0.007345 0.017895
5.43921 15.37377 0.68188 0.008363 0.011502 -0.006766
5.60607 14.39404 4.78625 0.057264 -0.078909 0.065343
-0.30877 15.45680 7.36962 0.113375 0.121103 0.184967
6.47705 1.62836 4.05429 0.088388 0.022259 -0.025086
2.43499 13.60062 2.73262 -0.056177 0.096834 0.047808
6.44018 5.07994 1.49527 0.074693 0.175005 -0.063405
12.39144 5.84368 1.77954 0.069543 0.125833 -0.065736
7.08728 9.24616 14.65399 0.000278 -0.009506 -0.001574
1.13944 4.64059 6.20072 0.122017 -0.121598 0.021160
6.70026 5.76525 1.30611 -0.067601 -0.117055 0.072170
7.17621 1.85316 4.21699 0.086043 -0.021740 -0.096866
9.20906 6.39917 9.31554 0.418995 -0.556655 0.448509
5.06494 14.64930 4.33824 -0.107513 -0.002597 -0.065657
12.73571 6.44838 1.48362 -0.069892 -0.135268 0.070114
14.59248 3.17676 1.00930 -0.117232 0.638535 -2.725935
1.91125 4.72835 14.20839 -0.956288 -0.385249 -0.454169
3.68382 5.51741 3.23770 -0.074512 -0.124732 0.038977
5.64406 12.19643 7.91669 0.106284 0.849467 0.357256
13.95801 9.35516 6.35666 -0.023871 0.049182 -0.084100
6.29658 2.61308 0.50958 -4.036646 -10.477414 0.824038
13.95740 -12.01054 -17.08667 5.021123 4.695754 8.063897
-0.23824 18.47486 40.09189 1.058030 -0.689243 0.452286
47.93406 -39.88890 26.07877 -1.591230 1.477852 -1.283060
1.81536 1.48871 10.41357 -0.368592 0.277423 0.332159
5.82195 1.38380 0.60762 4.034496 10.429183 -0.841980
4.44993 2.67686 5.51188 4.476501 -0.022580 3.302357
8.44382 5.78270 8.75457 0.104228 0.184565 0.275463
12.27618 3.35999 3.92320 0.014096 0.001619 -0.093428
35.63803 2.64019 -8.67492 -4.755863 0.109643 -3.032661
14.65669 3.63795 14.07416 -3.832492 -4.849863 -5.693587
-47.03547 56.79914 -12.30036 0.027710 -0.050159 0.081101
-----------------------------------------------------------------------------------
total drift: 0.009126 -0.007465 0.003268
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -113.7261355748 eV
energy without entropy= -113.1353884014 energy(sigma->0) = -113.52921985
d Force = 0.1945828E+01[-0.930E+00, 0.482E+01] d Energy = 0.1023138E+01 0.923E+00
d Force = 0.3498886E+02[ 0.245E+02, 0.455E+02] d Ewald = 0.3382943E+02 0.116E+01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.254E+02 g(Stress)= 0.000E+00
retain information from N= 6 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 36.3931
eigenvalue spectrum of G is121.1339 96.0857 0.7092 0.0020 0.2140 0.2140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.4261581E+01 (-0.3728349E+02)
number of electron 98.0000008 magnetization
augmentation part 9.1935480 magnetization
free energy = -0.117987706575E+03 energy without entropy= -0.117517362919E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 2) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.3180519E+02 (-0.9205940E+01)
number of electron 98.0000025 magnetization
augmentation part 9.0685633 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2498
0.2498
free energy = -0.149792893848E+03 energy without entropy= -0.149760813054E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 3) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.2239784E+02 (-0.9489549E+01)
number of electron 98.0000005 magnetization
augmentation part 8.5307840 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2107
0.3036 0.1178
free energy = -0.127395054863E+03 energy without entropy= -0.127212598440E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 4) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.8031328E+01 (-0.4466065E+01)
number of electron 98.0000028 magnetization
augmentation part 9.4579636 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1847
0.3085 0.1228 0.1228
free energy = -0.119363727294E+03 energy without entropy= -0.119141279498E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 5) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2672928E+01 (-0.1040359E+01)
number of electron 98.0000024 magnetization
augmentation part 9.1581020 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1887
0.2904 0.2904 0.0870 0.0870
free energy = -0.116690799525E+03 energy without entropy= -0.116672545780E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 6) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.7893631E+00 (-0.3133013E+00)
number of electron 98.0000018 magnetization
augmentation part 9.0743821 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1872
0.4525 0.1823 0.1132 0.1132 0.0744
free energy = -0.115901436452E+03 energy without entropy= -0.115892002766E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 7) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2219255E+00 (-0.7574205E+00)
number of electron 98.0000017 magnetization
augmentation part 9.1554211 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1933
0.4927 0.2226 0.2226 0.0866 0.0866 0.0490
free energy = -0.115679510912E+03 energy without entropy= -0.115248572631E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 8) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.5341564E+00 (-0.9347156E+00)
number of electron 98.0000028 magnetization
augmentation part 9.1335021 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1837
0.3616 0.3616 0.2672 0.0831 0.0831 0.0859 0.0434
free energy = -0.115145354541E+03 energy without entropy= -0.115056182886E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 9) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.3853566E+00 (-0.1921533E+00)
number of electron 98.0000015 magnetization
augmentation part 8.8186133 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2234
0.5770 0.5770 0.2333 0.0939 0.0939 0.0856 0.0856 0.0411
free energy = -0.114759997940E+03 energy without entropy= -0.114337925446E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 10) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1606479E-01 (-0.1808441E+00)
number of electron 98.0000017 magnetization
augmentation part 9.2932501 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2504
0.7107 0.7107 0.3098 0.1571 0.0882 0.0882 0.0841 0.0642 0.0409
free energy = -0.114776062729E+03 energy without entropy= -0.114381552599E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 11) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1150419E+00 (-0.2741918E+00)
number of electron 98.0000007 magnetization
augmentation part 8.8586845 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2501
0.7222 0.7222 0.4110 0.2013 0.0879 0.0879 0.1020 0.0632 0.0632 0.0406
free energy = -0.114891104639E+03 energy without entropy= -0.114420863877E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 12) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1742241E+00 (-0.9998031E-01)
number of electron 98.0000020 magnetization
augmentation part 9.1672097 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2873
0.9830 0.9830 0.4034 0.2109 0.1599 0.0880 0.0880 0.0750 0.0750 0.0408
0.0536
free energy = -0.114716880583E+03 energy without entropy= -0.114339800977E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 13) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.3949771E+00 (-0.2186032E+00)
number of electron 98.0000025 magnetization
augmentation part 9.0716694 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3057
1.1916 1.1916 0.3075 0.3075 0.1732 0.1068 0.0869 0.0869 0.0661 0.0661
0.0408 0.0439
free energy = -0.115111857642E+03 energy without entropy= -0.114763539789E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 14) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.3091973E+00 (-0.8739164E-01)
number of electron 98.0000018 magnetization
augmentation part 9.0684410 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3114
1.2701 1.2701 0.3152 0.3152 0.2222 0.1664 0.0870 0.0870 0.0944 0.0653
0.0653 0.0409 0.0494
free energy = -0.114802660370E+03 energy without entropy= -0.114356577313E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 15) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1535562E-01 (-0.9264339E-01)
number of electron 98.0000014 magnetization
augmentation part 8.9987663 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3121
1.3155 1.3155 0.3761 0.3761 0.2593 0.1672 0.0871 0.0871 0.0984 0.0694
0.0694 0.0611 0.0409 0.0467
free energy = -0.114787304753E+03 energy without entropy= -0.114407079507E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 16) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.2568963E+00 (-0.4215322E-01)
number of electron 98.0000012 magnetization
augmentation part 9.0390863 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3178
1.2925 1.2925 0.4151 0.4151 0.4212 0.1876 0.1876 0.0871 0.0871 0.0973
0.0409 0.0648 0.0648 0.0653 0.0481
free energy = -0.114530408462E+03 energy without entropy= -0.114011502321E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 17) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.9126036E-01 (-0.4761852E-01)
number of electron 98.0000023 magnetization
augmentation part 9.1036222 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3242
1.3521 1.3521 0.4890 0.4890 0.4237 0.2444 0.1704 0.1171 0.0871 0.0871
0.0909 0.0658 0.0658 0.0632 0.0409 0.0480
free energy = -0.114439148101E+03 energy without entropy= -0.113955858757E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 18) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2537135E-01 (-0.3982447E-01)
number of electron 98.0000021 magnetization
augmentation part 9.0918096 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3321
1.7328 1.1880 0.5687 0.5687 0.3209 0.3209 0.1600 0.1600 0.0871 0.0871
0.0935 0.0409 0.0741 0.0657 0.0657 0.0631 0.0480
free energy = -0.114464519455E+03 energy without entropy= -0.113936860009E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 19) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1615221E-01 (-0.1084783E-01)
number of electron 98.0000013 magnetization
augmentation part 8.9843226 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3301
1.7917 1.2019 0.6186 0.6186 0.3205 0.3205 0.1781 0.1781 0.0871 0.0871
0.0997 0.0906 0.0409 0.0480 0.0650 0.0650 0.0630 0.0678
free energy = -0.114448367245E+03 energy without entropy= -0.113854336479E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 20) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.8489286E-02 (-0.3668509E-02)
number of electron 98.0000012 magnetization
augmentation part 8.9953876 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3411
1.7965 1.2196 0.7036 0.7036 0.3673 0.3673 0.2560 0.1551 0.1551 0.1387
0.0871 0.0871 0.0919 0.0409 0.0480 0.0654 0.0654 0.0626 0.0689
free energy = -0.114456856531E+03 energy without entropy= -0.113876863331E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 21) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.9024872E-02 (-0.2583814E-02)
number of electron 98.0000012 magnetization
augmentation part 8.9810552 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3531
1.8089 1.2224 0.8536 0.8536 0.4262 0.4262 0.2917 0.1692 0.1692 0.1389
0.0871 0.0871 0.0939 0.0409 0.0842 0.0480 0.0653 0.0653 0.0627 0.0685
free energy = -0.114447831659E+03 energy without entropy= -0.113879011469E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 22) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.6353920E-02 (-0.3106658E-02)
number of electron 98.0000012 magnetization
augmentation part 8.9661102 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3576
1.6542 1.3004 0.9709 0.9709 0.4488 0.4488 0.3236 0.2533 0.1630 0.1630
0.1182 0.0871 0.0871 0.0914 0.0409 0.0480 0.0784 0.0654 0.0654 0.0628
0.0680
free energy = -0.114441477739E+03 energy without entropy= -0.113884152953E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 23) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2012534E-01 (-0.4421344E-02)
number of electron 98.0000016 magnetization
augmentation part 9.0275520 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3737
2.0028 1.1676 1.0363 1.0363 0.4872 0.4872 0.3411 0.3411 0.1834 0.1619
0.1619 0.1207 0.0871 0.0871 0.0915 0.0409 0.0480 0.0780 0.0654 0.0654
0.0680 0.0627
free energy = -0.114421352402E+03 energy without entropy= -0.113883184635E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 24) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2060217E-01 (-0.2460047E-02)
number of electron 98.0000017 magnetization
augmentation part 9.0527336 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3778
2.3039 1.0898 1.0414 1.0414 0.5267 0.5267 0.3714 0.3714 0.2087 0.1626
0.1626 0.1209 0.0871 0.0871 0.0914 0.0409 0.0480 0.0789 0.0654 0.0654
0.0627 0.0675 0.0675
free energy = -0.114441954575E+03 energy without entropy= -0.113910527227E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 25) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.5245573E-03 (-0.8811003E-03)
number of electron 98.0000017 magnetization
augmentation part 9.0640257 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3751
2.2553 1.0773 1.0773 1.0797 0.5489 0.5489 0.3641 0.3641 0.2352 0.2352
0.1655 0.1655 0.1203 0.0871 0.0871 0.0914 0.0409 0.0480 0.0791 0.0654
0.0654 0.0627 0.0682 0.0708
free energy = -0.114441430018E+03 energy without entropy= -0.113927781058E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 26) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.5547461E-03 (-0.2524277E-03)
number of electron 98.0000017 magnetization
augmentation part 9.0493587 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4032
2.3187 1.1890 1.1890 0.9814 0.7161 0.7161 0.4449 0.4449 0.3249 0.3249
0.2163 0.1637 0.1637 0.1205 0.0871 0.0871 0.0914 0.0409 0.0480 0.0789
0.0654 0.0654 0.0627 0.0684 0.0700
free energy = -0.114441984764E+03 energy without entropy= -0.113916288183E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 27) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.9948029E-03 (-0.1116294E-03)
number of electron 98.0000016 magnetization
augmentation part 9.0412010 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4263
2.3496 1.3989 1.3989 0.9899 0.7098 0.7098 0.5000 0.5000 0.3903 0.3903
0.3175 0.2146 0.1638 0.1638 0.1205 0.0871 0.0871 0.0914 0.0409 0.0480
0.0790 0.0654 0.0654 0.0627 0.0684 0.0700
free energy = -0.114442979567E+03 energy without entropy= -0.113915748432E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 28) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.6008225E-03 (-0.1972349E-03)
number of electron 98.0000017 magnetization
augmentation part 9.0512443 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4569
2.4733 1.7395 1.4142 0.9603 0.9603 0.6618 0.6618 0.4723 0.4723 0.3830
0.3830 0.3258 0.2143 0.1638 0.1638 0.1205 0.0871 0.0871 0.0914 0.0409
0.0480 0.0790 0.0654 0.0654 0.0627 0.0684 0.0700
free energy = -0.114442378744E+03 energy without entropy= -0.113921118452E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 29) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.8854967E-03 (-0.6340992E-04)
number of electron 98.0000017 magnetization
augmentation part 9.0516232 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4816
2.2862 2.1678 1.5796 0.9130 0.9130 0.9075 0.5586 0.5586 0.5705 0.4601
0.4601 0.3409 0.3409 0.2143 0.1638 0.1638 0.1205 0.0871 0.0871 0.0914
0.0409 0.0480 0.0790 0.0654 0.0654 0.0627 0.0684 0.0700
free energy = -0.114443264241E+03 energy without entropy= -0.113927391134E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 30) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.2522688E-03 (-0.1985792E-04)
number of electron 98.0000017 magnetization
augmentation part 9.0492532 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4849
2.5864 2.1497 1.0597 1.0597 0.9480 0.9480 0.8466 0.5540 0.5540 0.4583
0.4583 0.3504 0.3504 0.3106 0.2143 0.1638 0.1638 0.1205 0.0871 0.0871
0.0914 0.0409 0.0480 0.0790 0.0654 0.0654 0.0627 0.0684 0.0700
free energy = -0.114443516510E+03 energy without entropy= -0.113923657174E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 31) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) : 0.6470759E-05 (-0.1499480E-04)
number of electron 98.0000017 magnetization
augmentation part 9.0513355 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5395
3.2083 2.3850 1.4644 1.4644 1.0169 0.8191 0.8191 0.6005 0.6005 0.4670
0.4670 0.3950 0.3950 0.3282 0.3282 0.2143 0.1638 0.1638 0.1205 0.0871
0.0871 0.0914 0.0409 0.0480 0.0790 0.0654 0.0654 0.0627 0.0684 0.0700
free energy = -0.114443510039E+03 energy without entropy= -0.113925812348E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 32) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.1296781E-03 (-0.6574333E-05)
number of electron 98.0000017 magnetization
augmentation part 9.0473239 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5706
3.6411 2.4153 1.6904 1.3230 0.9335 0.9335 0.9409 0.7523 0.6111 0.6111
0.4811 0.4811 0.4258 0.3711 0.3444 0.3039 0.2143 0.1638 0.1638 0.1205
0.0871 0.0871 0.0914 0.0409 0.0480 0.0790 0.0654 0.0654 0.0627 0.0684
0.0700
free energy = -0.114443639717E+03 energy without entropy= -0.113924413720E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 33) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.5909313E-04 (-0.3686765E-05)
number of electron 98.0000017 magnetization
augmentation part 9.0480396 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5976
4.0746 2.4225 1.9032 1.2494 1.2494 0.9716 0.8471 0.8471 0.6007 0.6007
0.5547 0.4763 0.4763 0.3825 0.3825 0.3404 0.3148 0.2143 0.1638 0.1638
0.1205 0.0871 0.0871 0.0914 0.0409 0.0480 0.0790 0.0654 0.0654 0.0627
0.0684 0.0700
free energy = -0.114443698810E+03 energy without entropy= -0.113923566410E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 34) ---------------------------------------
eigenvalue-minimisations : 90
total energy-change (2. order) :-0.4581754E-04 (-0.1128039E-05)
number of electron 98.0000017 magnetization
augmentation part 9.0489336 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6224
4.4740 2.3405 2.0354 1.3651 1.3651 0.9065 0.9065 0.8576 0.8576 0.6087
0.6087 0.4789 0.4789 0.4002 0.4002 0.3711 0.3459 0.3119 0.2143 0.1638
0.1638 0.1205 0.0871 0.0871 0.0914 0.0409 0.0480 0.0790 0.0654 0.0654
0.0627 0.0684 0.0700
free energy = -0.114443744628E+03 energy without entropy= -0.113924203103E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 35) ---------------------------------------
eigenvalue-minimisations : 90
total energy-change (2. order) :-0.2747219E-04 (-0.6205415E-06)
number of electron 98.0000017 magnetization
augmentation part 9.0492311 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6714
5.1119 2.5855 2.3457 1.4995 1.4995 1.0795 0.9703 0.9703 0.6909 0.6909
0.5913 0.5913 0.4787 0.4787 0.3923 0.3923 0.3756 0.3436 0.3123 0.2143
0.1638 0.1638 0.1205 0.0871 0.0871 0.0914 0.0409 0.0480 0.0790 0.0654
0.0654 0.0627 0.0684 0.0700
free energy = -0.114443772100E+03 energy without entropy= -0.113924531035E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 36) ---------------------------------------
eigenvalue-minimisations : 90
total energy-change (2. order) :-0.2142342E-04 (-0.5232445E-06)
number of electron 98.0000017 magnetization
augmentation part 9.0490064 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7063
5.7964 2.5533 2.5533 1.7514 1.2797 1.0790 1.0790 0.9506 0.9506 0.6329
0.6329 0.6314 0.6314 0.4804 0.4804 0.3879 0.3879 0.3807 0.3424 0.3121
0.2143 0.1638 0.1638 0.1205 0.0871 0.0871 0.0914 0.0409 0.0480 0.0790
0.0654 0.0654 0.0627 0.0684 0.0700
free energy = -0.114443793523E+03 energy without entropy= -0.113924150129E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 37) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.4935291E-05 (-0.4999171E-06)
number of electron 98.0000017 magnetization
augmentation part 9.0490064 magnetization
free energy = -0.114443798459E+03 energy without entropy= -0.113924576137E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201 0.7089 0.6991
(the norm of the test charge is 1.0000)
1-112.2417 2 -80.0196 3 -41.0049 4 -42.8312 5 -49.4096
6 -42.8027 7 -41.7291 8 -42.8446 9 -43.2078 10 -44.4660
11 -40.6730 12 -41.4578 13 -40.5332 14 -43.0966 15 -40.8635
16 -41.7723 17 -41.2917 18 -41.5904 19 -40.8595 20 -40.4844
21 -42.6864 22 -40.6708 23 -41.7691 24 -42.9848 25 -41.7650
26 -41.0076 27 -42.1270 28 -41.2275 29 -73.8010 30 -74.0559
31 -75.1284 32 -73.9984 33 -61.9557 34 -60.3437 35 -58.4817
36 -59.7207 37 -61.7948 38 -58.5540 39 -60.8256 40 -62.5840
E-fermi : -5.6014 XC(G=0): -2.3398 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.7675 2.00000
2 -26.7362 2.00000
3 -26.6314 2.00000
4 -26.5613 2.00000
5 -26.4622 2.00000
6 -21.0759 2.00000
7 -21.0201 2.00000
8 -20.6102 2.00000
9 -20.5700 2.00000
10 -17.4194 2.00000
11 -17.2045 2.00000
12 -16.1787 2.00000
13 -16.1661 2.00000
14 -15.7527 2.00000
15 -14.7837 2.00000
16 -14.0713 2.00000
17 -12.8002 2.00000
18 -11.7577 2.00000
19 -10.8777 2.00000
20 -10.3775 2.00000
21 -9.7238 2.00000
22 -9.6846 2.00000
23 -9.5625 2.00000
24 -9.0483 2.00000
25 -8.7835 2.00000
26 -8.5933 2.00000
27 -8.4762 2.00000
28 -7.8853 2.00000
29 -7.8153 2.00000
30 -7.8036 2.00000
31 -7.7460 2.00000
32 -7.6651 2.00000
33 -7.6401 2.00000
34 -7.5798 2.00000
35 -7.3088 2.00000
36 -6.4247 2.00000
37 -5.9667 2.02687
38 -5.8586 2.06985
39 -5.8387 2.07044
40 -5.7942 2.04196
41 -5.7730 2.00700
42 -5.7517 1.95329
43 -5.6864 1.65260
44 -5.6702 1.54582
45 -5.6631 1.49552
46 -5.6423 1.33862
47 -5.6393 1.31439
48 -5.6095 1.06854
49 -5.6004 0.99200
50 -5.5866 0.87529
51 -5.5657 0.70298
52 -5.5572 0.63634
53 -5.5550 0.61873
54 -5.5333 0.45944
55 -5.5234 0.39225
56 -5.5174 0.35416
57 -5.5013 0.25957
58 -5.4698 0.11144
59 -5.4611 0.07912
60 -5.4389 0.01378
61 -5.3435 -0.06973
62 -5.1754 -0.01027
63 -4.7767 -0.00000
64 -4.4592 -0.00000
65 -3.4869 -0.00000
66 -2.7265 -0.00000
67 -1.7935 -0.00000
68 -1.7584 -0.00000
69 -1.7446 -0.00000
70 -0.9559 -0.00000
71 -0.4698 -0.00000
72 -0.3893 -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
-26.060 -0.015 0.082 -0.077 -0.003 8.124 0.008 -0.039
-0.015 -26.015 -0.048 -0.067 0.079 0.008 8.103 0.023
0.082 -0.048 -26.067 -0.004 0.065 -0.039 0.023 8.128
-0.077 -0.067 -0.004 -26.123 -0.006 0.037 0.032 0.002
-0.003 0.079 0.065 -0.006 -26.054 0.001 -0.038 -0.031
8.124 0.008 -0.039 0.037 0.001 2.166 -0.001 0.015
0.008 8.103 0.023 0.032 -0.038 -0.001 2.175 -0.008
-0.039 0.023 8.128 0.002 -0.031 0.015 -0.008 2.164
0.037 0.032 0.002 8.154 0.003 -0.015 -0.013 -0.001
0.001 -0.038 -0.031 0.003 8.122 0.000 0.015 0.011
-0.003 -0.004 -0.001 0.001 -0.003 0.013 0.015 0.001
0.013 0.016 0.002 -0.000 0.011 -0.023 -0.027 -0.002
-0.002 -0.002 -0.000 -0.000 0.000 0.007 0.008 0.005
-0.000 0.000 -0.002 -0.002 -0.000 -0.001 -0.010 0.006
0.000 -0.000 0.001 -0.002 -0.002 -0.010 -0.001 -0.003
-0.003 -0.003 0.000 -0.000 0.000 0.011 0.013 0.009
-0.000 -0.000 -0.004 -0.004 -0.000 -0.002 -0.017 0.010
0.000 -0.000 0.002 -0.003 -0.004 -0.017 -0.002 -0.005
total augmentation occupancy for first ion, spin component: 1
2.002 0.002 0.000 -0.001 0.001 0.009 0.008 0.003 -0.004 0.005 -0.010 -0.012 0.072 -0.026 0.001 -0.036
0.002 2.003 0.001 -0.001 0.001 0.008 0.012 0.001 -0.005 0.007 -0.012 -0.014 0.083 -0.020 -0.026 -0.041
0.000 0.001 2.001 0.000 0.000 0.003 0.001 0.004 -0.000 0.002 -0.002 -0.002 0.011 -0.006 -0.020 -0.004
-0.001 -0.001 0.000 2.002 -0.000 -0.004 -0.005 -0.000 0.005 -0.001 0.004 0.002 -0.027 0.024 0.013 0.012
0.001 0.001 0.000 -0.000 2.002 0.005 0.007 0.002 -0.001 0.008 -0.007 -0.010 0.040 -0.036 -0.015 -0.018
0.009 0.008 0.003 -0.004 0.005 0.024 0.016 0.012 -0.012 0.011 -0.032 -0.009 0.187 -0.056 -0.146 -0.051
0.008 0.012 0.001 -0.005 0.007 0.016 0.034 0.002 -0.011 0.024 -0.040 -0.011 0.244 -0.197 -0.057 -0.067
0.003 0.001 0.004 -0.000 0.002 0.012 0.002 0.014 0.001 0.012 -0.012 -0.004 0.122 0.046 -0.060 -0.028
-0.004 -0.005 -0.000 0.005 -0.001 -0.012 -0.011 0.001 0.012 0.001 0.029 0.005 -0.059 0.083 0.084 0.021
0.005 0.007 0.002 -0.001 0.008 0.011 0.024 0.012 0.001 0.033 -0.024 -0.009 0.257 -0.083 -0.007 -0.063
-0.010 -0.012 -0.002 0.004 -0.007 -0.032 -0.040 -0.012 0.029 -0.024 2.002 0.014 -0.159 0.138 0.135 0.136
-0.012 -0.014 -0.002 0.002 -0.010 -0.009 -0.011 -0.004 0.005 -0.009 0.014 0.005 -0.099 0.052 0.040 0.030
0.072 0.083 0.011 -0.027 0.040 0.187 0.244 0.122 -0.059 0.257 -0.159 -0.099 2.537 -0.961 -0.765 -0.639
-0.026 -0.020 -0.006 0.024 -0.036 -0.056 -0.197 0.046 0.083 -0.083 0.138 0.052 -0.961 1.411 0.196 0.274
0.001 -0.026 -0.020 0.013 -0.015 -0.146 -0.057 -0.060 0.084 -0.007 0.135 0.040 -0.765 0.196 1.061 0.203
-0.036 -0.041 -0.004 0.012 -0.018 -0.051 -0.067 -0.028 0.021 -0.063 0.136 0.030 -0.639 0.274 0.203 0.184
0.012 0.005 0.004 -0.012 0.018 0.025 0.043 -0.000 -0.022 0.021 -0.089 -0.017 0.273 -0.260 -0.117 -0.092
-0.006 0.012 0.010 -0.005 0.007 0.031 0.024 0.008 -0.022 0.007 -0.078 -0.013 0.201 -0.117 -0.198 -0.070
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 1.92898 -420.53534 443.26404 35.54989 -149.63659 115.94867
Hartree 1411.12566 871.01610 1857.42759 13.14907 -79.79904 -34.99048
E(xc) -355.82705 -355.15831 -355.66881 0.10761 -0.64204 0.94019
Local -2481.95765 -1507.00543 -3383.19763 -23.91580 214.75762 -49.52825
n-local -34.05140 -27.67996 -30.05355 -1.48689 -4.06909 0.42683
augment 189.35433 187.71466 189.09515 0.17079 0.42707 -0.41341
Kinetic 1248.19492 1224.11998 1248.44375 -35.94808 7.50356 -31.03767
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.1243518 -15.4204337 -18.5815930 -12.3734149 -11.4585059 1.3458893
in kB -4.3315051 -7.3203761 -8.8210391 -5.8738977 -5.4395729 0.6389195
external PRESSURE = -6.8243068 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.489E+02 -.246E+03 0.102E+03 -.497E+02 0.251E+03 -.104E+03 0.252E+00 -.513E+01 0.129E+01 0.605E-02 -.232E-02 0.514E-02
-.267E+02 0.478E+02 -.276E+02 0.273E+02 -.455E+02 0.283E+02 -.802E+00 -.333E+01 -.126E+01 0.118E-02 -.361E-02 0.301E-02
0.150E+02 0.689E+01 -.539E+01 -.179E+02 -.129E+02 0.871E+01 0.221E+01 0.462E+01 -.253E+01 -.700E-03 0.761E-03 -.337E-03
0.430E+01 0.139E+02 -.156E+02 -.427E+01 -.147E+02 0.180E+02 -.132E-01 0.763E+00 -.234E+01 0.154E-03 0.882E-05 -.233E-03
0.334E+02 -.662E+02 0.389E+02 -.512E+02 0.944E+02 -.594E+02 0.697E+01 -.111E+02 0.817E+01 -.247E-02 0.315E-02 -.249E-02
-.186E+02 0.336E+02 0.166E+02 0.211E+02 -.360E+02 -.192E+02 -.305E+01 0.312E+01 0.234E+01 -.299E-03 -.404E-03 -.841E-04
-.437E+01 -.255E+01 -.450E+01 0.439E+01 0.259E+01 0.431E+01 0.268E-01 0.373E-01 -.300E-01 0.602E-03 0.950E-04 -.980E-04
0.603E+01 0.291E+00 0.171E+02 -.624E+01 0.828E+00 -.192E+02 0.235E+00 -.115E+01 0.208E+01 0.167E-03 -.212E-03 0.245E-03
0.335E+02 -.107E+02 0.801E+01 -.386E+02 0.124E+02 -.918E+01 0.500E+01 -.166E+01 0.117E+01 0.249E-02 -.593E-03 0.675E-03
0.163E+02 0.563E+02 0.335E+00 -.184E+02 -.620E+02 0.756E-01 0.213E+01 0.563E+01 -.411E+00 -.907E-04 -.228E-03 -.285E-03
-.159E+02 0.218E+02 -.884E+01 0.183E+02 -.229E+02 0.109E+02 -.329E+01 0.148E+01 -.278E+01 -.106E-03 -.104E-02 -.312E-04
0.627E+01 0.901E+01 0.417E+01 -.618E+01 -.888E+01 -.400E+01 0.175E-01 -.128E-01 0.166E-01 -.274E-03 0.347E-03 0.249E-03
0.636E+01 0.132E+02 0.103E+02 -.116E+02 -.148E+02 -.114E+02 0.492E+01 0.148E+01 0.101E+01 0.104E-02 -.823E-03 -.135E-02
0.315E+01 0.102E+02 0.264E+01 -.299E+01 -.105E+02 -.281E+01 -.214E+00 0.374E+00 0.216E+00 0.142E-03 -.624E-05 0.384E-04
0.343E+01 0.354E+01 -.521E+01 -.605E+01 -.106E+02 0.704E+01 0.197E+01 0.530E+01 -.137E+01 0.236E-03 0.289E-03 -.362E-03
0.109E+02 0.701E+01 -.711E+01 -.144E+02 -.131E+02 0.100E+02 0.262E+01 0.456E+01 -.221E+01 0.119E-04 -.698E-03 0.414E-03
-.125E+01 -.484E+01 -.833E+00 0.125E+01 0.482E+01 0.827E+00 0.289E-02 0.114E-01 0.435E-02 -.816E-04 -.679E-04 -.301E-03
0.625E+01 -.612E+01 0.340E+01 -.615E+01 0.600E+01 -.335E+01 -.120E-01 0.130E-01 -.935E-02 -.103E-02 0.227E-03 0.278E-04
-.106E+02 -.316E+02 0.629E+01 0.132E+02 0.386E+02 -.818E+01 -.196E+01 -.519E+01 0.144E+01 0.197E-03 0.255E-03 -.334E-03
-.331E+02 -.175E-01 -.277E+00 0.384E+02 0.169E+01 0.140E+01 -.479E+01 -.158E+01 -.115E+01 0.145E-02 -.333E-03 -.873E-03
-.517E+02 -.106E+02 -.418E+02 0.557E+02 0.125E+02 0.449E+02 -.357E+01 -.240E+01 -.265E+01 -.412E-03 -.426E-03 -.364E-03
0.145E+02 0.852E+01 0.137E+02 -.169E+02 -.736E+01 -.156E+02 0.326E+01 -.161E+01 0.263E+01 -.279E-03 -.115E-02 -.300E-03
-.837E+01 -.263E+02 0.832E+01 0.118E+02 0.324E+02 -.113E+02 -.262E+01 -.460E+01 0.226E+01 -.304E-04 -.645E-03 0.236E-03
0.147E+01 0.544E+01 -.266E+02 -.140E+01 -.480E+01 0.239E+02 0.142E-01 0.221E+00 -.107E+01 -.431E-03 0.110E-03 0.181E-03
-.827E+01 -.118E+02 -.868E+01 0.758E+01 0.115E+02 0.828E+01 -.173E+00 -.627E-01 0.121E-01 -.434E-03 -.143E-03 0.462E-03
-.283E+01 -.274E+02 0.118E+02 0.576E+01 0.334E+02 -.150E+02 -.227E+01 -.457E+01 0.249E+01 -.410E-03 0.594E-03 -.211E-03
0.168E+01 0.117E+02 0.237E+01 -.156E+01 -.106E+02 -.194E+01 0.129E-01 0.417E-01 0.272E-01 0.283E-04 0.131E-03 0.407E-03
-.958E+00 -.306E+01 -.796E+00 0.946E+00 0.310E+01 0.726E+00 -.130E-01 0.918E-02 -.171E-01 0.172E-03 -.459E-03 0.463E-03
-.678E+02 -.116E+03 0.292E+02 0.775E+02 0.141E+03 -.312E+02 -.137E+02 -.354E+02 0.285E+01 0.123E-02 0.516E-03 -.203E-02
0.961E+02 0.604E+02 0.666E+02 -.107E+03 -.699E+02 -.840E+02 0.160E+02 0.135E+02 0.254E+02 -.141E-02 -.269E-04 -.292E-02
0.509E+02 -.145E+02 0.485E+02 -.527E+02 0.157E+02 -.487E+02 0.327E+01 -.206E+01 0.372E+00 -.445E-02 -.195E-02 -.114E-02
-.376E+02 -.969E+01 -.395E+02 0.629E+02 -.283E+02 0.666E+02 -.149E+02 0.204E+02 -.146E+02 -.668E-03 -.239E-02 0.109E-02
0.729E+01 0.415E+02 -.622E+01 -.156E+02 -.335E+02 0.192E+02 0.775E+01 -.761E+01 -.127E+02 -.370E-02 -.267E-03 -.451E-03
0.320E+02 0.132E+03 0.660E+01 -.298E+02 -.127E+03 -.703E+01 0.184E+01 0.479E+01 -.404E+00 0.318E-03 -.262E-03 -.146E-02
0.133E+03 -.543E+01 0.782E+02 -.140E+03 0.597E+01 -.828E+02 0.397E+01 -.280E+00 0.287E+01 -.104E-01 0.430E-03 -.540E-02
-.596E+02 0.151E+03 -.739E+02 0.546E+02 -.160E+03 0.706E+02 0.508E+01 0.897E+01 0.353E+01 0.201E-02 0.962E-03 0.938E-03
-.248E+02 0.154E+02 -.110E+02 0.409E+02 -.209E+02 0.147E+02 -.159E+02 0.546E+01 -.367E+01 0.140E-03 0.101E-02 0.897E-03
-.112E+03 0.565E+01 -.803E+02 0.118E+03 -.557E+01 0.849E+02 -.367E+01 -.233E+00 -.261E+01 0.881E-02 -.331E-03 0.754E-02
-.429E+02 -.571E+02 -.121E+03 0.436E+02 0.581E+02 0.120E+03 -.439E+01 -.545E+01 -.282E+01 -.192E-02 -.696E-03 -.132E-02
0.410E+01 0.687E+01 0.451E+01 -.415E+01 -.677E+01 -.468E+01 0.807E-01 -.154E+00 0.248E+00 0.107E-02 -.213E-03 0.825E-03
-----------------------------------------------------------------------------------------------
0.772E+01 0.128E+02 -.575E+01 0.719E-13 -.160E-13 -.888E-15 -.772E+01 -.128E+02 0.575E+01 -.212E-02 -.104E-01 0.462E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.73600 7.41664 7.85737 -0.588542 0.256098 -0.485937
-9.05215 -0.25367 23.98456 -0.180907 -1.034799 -0.504281
3.39426 4.92669 3.55774 -0.661549 -1.386834 0.780212
2.43589 13.31020 3.60638 0.019355 -0.043410 0.004669
2.46338 5.78771 10.57161 -10.841076 17.070429 -12.328516
2.49179 0.78178 9.85012 -0.575796 0.709149 -0.316704
7.20505 4.82145 12.37258 0.049479 0.075891 -0.222251
2.35081 14.04394 1.92660 0.028843 -0.031208 -0.030646
11.22693 3.71257 3.67105 -0.154412 0.058997 -0.001731
5.43976 15.37439 0.68158 0.004828 -0.002227 0.000088
5.62000 14.38374 4.79910 -0.894456 0.369783 -0.720687
-0.30068 15.46558 7.38289 0.106528 0.123284 0.180993
6.48920 1.63166 4.05359 -0.311395 -0.105847 -0.112998
2.43099 13.60748 2.73610 -0.049077 0.084102 0.044089
6.45058 5.10566 1.48708 -0.647340 -1.746336 0.459005
12.40281 5.86395 1.76933 -0.849127 -1.481529 0.720646
7.08729 9.24548 14.65387 0.000679 -0.008985 -0.001857
1.14682 4.63251 6.20259 0.089453 -0.105218 0.031647
6.69037 5.74368 1.31493 0.654657 1.801446 -0.449549
7.17807 1.84926 4.20780 0.525221 0.092410 -0.030798
9.23871 6.35922 9.34741 0.410370 -0.541355 0.438953
5.04741 14.65377 4.32542 0.843315 -0.450241 0.721817
12.72432 6.42742 1.49416 0.849555 1.470781 -0.716348
14.58643 3.21619 0.84961 0.080216 0.863842 -3.743384
1.84595 4.70195 14.17596 -0.860871 -0.355842 -0.392812
3.67313 5.49761 3.24631 0.667289 1.390805 -0.785686
5.65176 12.25806 7.94262 0.129973 1.085789 0.452247
13.95629 9.35870 6.35062 -0.024783 0.051343 -0.087328
6.29599 2.61001 0.50880 -3.996313 -10.372096 0.812850
14.03294 -11.95775 -16.99248 4.619688 4.037167 7.956928
-0.16039 18.42551 40.12045 1.426750 -0.859409 0.240056
47.82019 -39.78298 25.98719 10.376269 -17.506836 12.508363
1.78867 1.50891 10.43727 -0.516126 0.417794 0.295808
5.82245 1.38374 0.60689 4.002000 10.342088 -0.838602
4.52785 2.68297 5.58222 -2.845986 0.265587 -1.710167
8.45174 5.79578 8.77479 0.097151 0.185902 0.283205
12.27531 3.36073 3.91600 0.190207 -0.060108 -0.042849
35.53948 2.64132 -8.72614 2.545425 -0.149131 1.951715
14.66028 3.57887 14.11678 -3.749836 -4.458522 -4.444925
-47.03347 56.79554 -12.29454 0.030337 -0.052755 0.084767
-----------------------------------------------------------------------------------
total drift: 0.001310 -0.009314 -0.001759
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -114.4437984587 eV
energy without entropy= -113.9245761371 energy(sigma->0) = -114.27072435
d Force =-0.1254973E+01[-0.710E+01, 0.459E+01] d Energy = 0.7176629E+00-0.197E+01
d Force =-0.8657195E+02[-0.104E+03,-0.687E+02] d Ewald =-0.8408005E+02-0.249E+01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.773E+02 g(Stress)= 0.000E+00
retain information from N= 7 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 47.4679
eigenvalue spectrum of G is229.0956101.4470 0.9203 0.0020 0.1675 0.3215 0.3215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.5608343E+01 (-0.3742016E+02)
number of electron 97.9999998 magnetization
augmentation part 8.8423366 magnetization
free energy = -0.120052136448E+03 energy without entropy= -0.119555293376E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 2) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.5048219E+02 (-0.1361654E+02)
number of electron 97.9999993 magnetization
augmentation part 8.4558929 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3351
0.3351
free energy = -0.170534328812E+03 energy without entropy= -0.170394471445E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 3) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2947681E+02 (-0.8058983E+01)
number of electron 98.0000017 magnetization
augmentation part 9.8455319 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2886
0.3201 0.2571
free energy = -0.141057518712E+03 energy without entropy= -0.141070754094E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 4) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1425355E+02 (-0.4074193E+01)
number of electron 98.0000024 magnetization
augmentation part 9.2644322 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2345
0.2845 0.2845 0.1345
free energy = -0.126803964526E+03 energy without entropy= -0.126442855112E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 5) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.5580088E+01 (-0.2986565E+01)
number of electron 97.9999990 magnetization
augmentation part 8.4432039 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2426
0.3727 0.3727 0.1398 0.0851
free energy = -0.121223876363E+03 energy without entropy= -0.121046108024E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 6) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1493693E+01 (-0.1445523E+01)
number of electron 98.0000006 magnetization
augmentation part 9.0804160 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2332
0.4060 0.4060 0.1861 0.1053 0.0625
free energy = -0.119730183186E+03 energy without entropy= -0.119433488066E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 7) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1996568E+01 (-0.3361075E+00)
number of electron 97.9999998 magnetization
augmentation part 9.0130365 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2349
0.4501 0.4501 0.2318 0.1112 0.1112 0.0549
free energy = -0.117733614916E+03 energy without entropy= -0.117229214177E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 8) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.3871323E+00 (-0.2894143E+00)
number of electron 98.0000011 magnetization
augmentation part 9.0035163 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2464
0.5337 0.5337 0.2357 0.1920 0.0911 0.0911 0.0477
free energy = -0.117346482607E+03 energy without entropy= -0.117324522400E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 9) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1339892E+01 (-0.4575763E+00)
number of electron 97.9999997 magnetization
augmentation part 8.7932016 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2541
0.5837 0.5837 0.2723 0.2723 0.1165 0.0787 0.0787 0.0464
free energy = -0.116006590767E+03 energy without entropy= -0.115695716866E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 10) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.6278843E+00 (-0.1757448E+00)
number of electron 98.0000000 magnetization
augmentation part 8.7944326 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2657
0.6666 0.6666 0.3253 0.3253 0.1137 0.0889 0.0889 0.0706 0.0457
free energy = -0.115378706442E+03 energy without entropy= -0.114963603223E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 11) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.4135050E+00 (-0.2351031E+00)
number of electron 98.0000005 magnetization
augmentation part 9.0768354 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2886
0.7972 0.7972 0.3645 0.3645 0.1657 0.1396 0.0797 0.0797 0.0527 0.0455
free energy = -0.114965201479E+03 energy without entropy= -0.114609165485E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 12) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.3320931E+00 (-0.2349057E+00)
number of electron 98.0000006 magnetization
augmentation part 9.0703486 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2674
0.7785 0.7785 0.3437 0.3437 0.2308 0.1192 0.0947 0.0772 0.0772 0.0522
0.0452
free energy = -0.115297294540E+03 energy without entropy= -0.114947952988E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 13) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.5051851E+00 (-0.2977100E+00)
number of electron 97.9999994 magnetization
augmentation part 8.8304720 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2487
0.7734 0.7734 0.3421 0.3421 0.2307 0.1289 0.0819 0.0819 0.0699 0.0699
0.0475 0.0428
free energy = -0.114792109429E+03 energy without entropy= -0.114408071162E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 14) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2307364E+00 (-0.1595276E+00)
number of electron 98.0000001 magnetization
augmentation part 8.9994346 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2512
0.8182 0.8182 0.3517 0.3517 0.1882 0.1882 0.1566 0.0852 0.0852 0.0818
0.0494 0.0494 0.0414
free energy = -0.114561373037E+03 energy without entropy= -0.114128930193E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 15) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.2540310E+00 (-0.8506316E-01)
number of electron 98.0000004 magnetization
augmentation part 8.9770834 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2996
1.0296 1.0296 0.5299 0.5299 0.2322 0.2322 0.1367 0.0916 0.0916 0.0773
0.0773 0.0508 0.0467 0.0398
free energy = -0.114815404053E+03 energy without entropy= -0.114409709877E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 16) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1030404E+00 (-0.2373211E+00)
number of electron 97.9999994 magnetization
augmentation part 8.6748369 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3013
1.0874 1.0874 0.5716 0.5716 0.2504 0.2504 0.1299 0.1299 0.0836 0.0836
0.0754 0.0551 0.0551 0.0466 0.0407
free energy = -0.114712363698E+03 energy without entropy= -0.114101790449E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 17) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1229333E+00 (-0.4255081E-01)
number of electron 97.9999991 magnetization
augmentation part 8.6733025 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3061
1.1757 1.1757 0.5940 0.5940 0.2749 0.2749 0.1398 0.1398 0.0798 0.0798
0.0792 0.0792 0.0723 0.0509 0.0467 0.0401
free energy = -0.114835297041E+03 energy without entropy= -0.114252856254E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 18) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.2732969E+00 (-0.3705949E-01)
number of electron 97.9999997 magnetization
augmentation part 8.7476190 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3486
1.4471 1.4471 0.6583 0.6583 0.3365 0.3365 0.1834 0.1834 0.1439 0.0885
0.0885 0.0766 0.0766 0.0626 0.0511 0.0466 0.0402
free energy = -0.114562000116E+03 energy without entropy= -0.113920808684E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 19) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.2080478E+01 (-0.5192500E+00)
number of electron 97.9999994 magnetization
augmentation part 8.8585554 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3485
1.9224 1.1563 0.6821 0.6821 0.3486 0.3486 0.2042 0.2042 0.1437 0.0870
0.0870 0.0755 0.0755 0.0633 0.0402 0.0467 0.0509 0.0551
free energy = -0.116642477878E+03 energy without entropy= -0.116116302518E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 20) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2467232E+00 (-0.2238255E-01)
number of electron 97.9999989 magnetization
augmentation part 8.6671623 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3389
1.9993 1.1314 0.6827 0.6827 0.3433 0.3433 0.2041 0.2041 0.1016 0.1440
0.0862 0.0862 0.0793 0.0754 0.0754 0.0620 0.0512 0.0467 0.0402
free energy = -0.116889201030E+03 energy without entropy= -0.116308713369E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 21) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1030840E-01 (-0.1184387E-02)
number of electron 97.9999988 magnetization
augmentation part 8.6464498 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3436
2.1445 1.0789 0.6854 0.6854 0.3562 0.3461 0.3461 0.2072 0.2072 0.1438
0.0851 0.0851 0.0757 0.0757 0.0781 0.0722 0.0612 0.0512 0.0466 0.0402
free energy = -0.116899509433E+03 energy without entropy= -0.116329795867E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 22) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.2159068E-01 (-0.6644834E-03)
number of electron 97.9999988 magnetization
augmentation part 8.6667925 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3266
2.1349 1.0845 0.6814 0.6814 0.3446 0.3446 0.1771 0.1771 0.2049 0.2049
0.1441 0.0858 0.0858 0.0838 0.0763 0.0763 0.0717 0.0614 0.0512 0.0467
0.0402
free energy = -0.116921100111E+03 energy without entropy= -0.116334135982E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 23) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1012353E+00 (-0.5225078E-02)
number of electron 97.9999991 magnetization
augmentation part 8.7573042 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3578
2.0985 1.1133 0.7339 0.7339 0.6125 0.6125 0.3311 0.3311 0.2012 0.2012
0.1449 0.0872 0.0872 0.0937 0.0765 0.0765 0.0752 0.0402 0.0467 0.0512
0.0631 0.0601
free energy = -0.116819864811E+03 energy without entropy= -0.116226803943E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 24) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1465713E+01 (-0.1821105E-01)
number of electron 97.9999993 magnetization
augmentation part 8.8562693 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3797
2.1931 1.0796 0.9754 0.9754 0.6377 0.6377 0.3425 0.3425 0.2343 0.2343
0.1585 0.1488 0.1059 0.0878 0.0878 0.0762 0.0762 0.0747 0.0402 0.0467
0.0512 0.0652 0.0608
free energy = -0.115354152031E+03 energy without entropy= -0.114843454533E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 25) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.7603422E+00 (-0.9950432E-01)
number of electron 97.9999994 magnetization
augmentation part 8.8050344 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3744
2.3010 1.0690 0.9091 0.9091 0.6035 0.6035 0.3978 0.3978 0.2450 0.2450
0.2003 0.1907 0.1444 0.1033 0.0878 0.0878 0.0762 0.0762 0.0744 0.0402
0.0467 0.0512 0.0652 0.0608
free energy = -0.114593809822E+03 energy without entropy= -0.114016227510E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 26) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1280806E+00 (-0.1450307E-01)
number of electron 97.9999995 magnetization
augmentation part 8.8099319 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3601
2.3107 1.0641 0.8867 0.8867 0.6043 0.6043 0.4002 0.4002 0.2474 0.2474
0.1970 0.1970 0.1448 0.1025 0.0878 0.0878 0.0762 0.0762 0.0744 0.0652
0.0608 0.0512 0.0467 0.0402 0.0423
free energy = -0.114721890426E+03 energy without entropy= -0.114165423713E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 27) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.5216643E-01 (-0.1752218E-02)
number of electron 97.9999995 magnetization
augmentation part 8.7925912 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3840
2.3589 1.0400 0.8724 0.8724 0.6800 0.6800 0.4965 0.4965 0.3537 0.3537
0.2399 0.2399 0.2059 0.1806 0.1430 0.1045 0.0878 0.0878 0.0762 0.0762
0.0745 0.0402 0.0467 0.0512 0.0651 0.0608
free energy = -0.114774056853E+03 energy without entropy= -0.114208197434E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 28) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.3806952E-01 (-0.3431809E-02)
number of electron 97.9999997 magnetization
augmentation part 8.8635933 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3729
2.3601 1.0389 0.8763 0.8763 0.6947 0.6947 0.5013 0.5013 0.3548 0.3548
0.2404 0.2404 0.2059 0.1808 0.1431 0.1045 0.0878 0.0878 0.0762 0.0762
0.0745 0.0402 0.0467 0.0512 0.0651 0.0608 0.0327
free energy = -0.114735987329E+03 energy without entropy= -0.114168535803E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 29) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1070188E+00 (-0.5448637E-02)
number of electron 97.9999997 magnetization
augmentation part 8.8618272 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4143
2.4273 1.0147 0.9266 0.9266 0.9019 0.9019 0.6019 0.6019 0.4077 0.4077
0.3492 0.3492 0.2462 0.2462 0.1985 0.1782 0.1426 0.1046 0.0878 0.0878
0.0762 0.0762 0.0745 0.0402 0.0467 0.0512 0.0652 0.0608
free energy = -0.114628968485E+03 energy without entropy= -0.114043390929E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 30) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1053914E+00 (-0.1623786E-01)
number of electron 97.9999998 magnetization
augmentation part 8.8717889 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4216
2.4340 0.9292 0.9292 1.0115 0.9600 0.9600 0.6357 0.6357 0.4454 0.4454
0.3680 0.3680 0.2996 0.2576 0.2576 0.1989 0.1775 0.1426 0.1046 0.0878
0.0878 0.0762 0.0762 0.0745 0.0402 0.0467 0.0512 0.0652 0.0608
free energy = -0.114523577041E+03 energy without entropy= -0.113918476564E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 31) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.3407153E-01 (-0.1256494E-02)
number of electron 97.9999997 magnetization
augmentation part 8.8427503 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4595
2.5319 1.2535 1.2535 0.9086 0.9086 0.9760 0.7393 0.7393 0.5793 0.5793
0.3762 0.3762 0.3871 0.3871 0.2496 0.2496 0.1990 0.1777 0.1426 0.1046
0.0878 0.0878 0.0762 0.0762 0.0745 0.0402 0.0467 0.0512 0.0652 0.0608
free energy = -0.114557648574E+03 energy without entropy= -0.113942363596E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 32) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.2722986E-01 (-0.1668033E-02)
number of electron 97.9999997 magnetization
augmentation part 8.8275047 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4595
2.4724 1.2689 1.2689 0.9099 0.9099 1.0275 0.7759 0.7759 0.5753 0.5753
0.3878 0.3878 0.3846 0.3846 0.3478 0.2512 0.2512 0.1990 0.1777 0.1426
0.1046 0.0878 0.0878 0.0762 0.0762 0.0745 0.0402 0.0467 0.0512 0.0652
0.0608
free energy = -0.114530418716E+03 energy without entropy= -0.113911287963E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 33) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2334178E-01 (-0.4521843E-02)
number of electron 97.9999999 magnetization
augmentation part 8.8936744 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4619
2.4678 1.2942 1.2942 0.9119 0.9119 1.0314 0.8169 0.8169 0.5753 0.5753
0.4127 0.4127 0.3671 0.3671 0.3668 0.3668 0.2504 0.2504 0.1991 0.1777
0.1426 0.1046 0.0878 0.0878 0.0762 0.0762 0.0745 0.0402 0.0467 0.0512
0.0652 0.0608
free energy = -0.114507076939E+03 energy without entropy= -0.113907880670E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 34) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.4498170E-03 (-0.7817015E-03)
number of electron 97.9999999 magnetization
augmentation part 8.8970788 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4927
2.4834 1.6072 1.6072 0.9125 0.9125 1.0097 0.8626 0.8626 0.6183 0.6183
0.5054 0.5054 0.4191 0.4191 0.3758 0.3758 0.3720 0.2507 0.2507 0.1991
0.1777 0.1426 0.1046 0.0878 0.0878 0.0762 0.0762 0.0745 0.0402 0.0467
0.0512 0.0652 0.0608
free energy = -0.114506627123E+03 energy without entropy= -0.113918526693E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 35) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.3836387E-02 (-0.1830279E-03)
number of electron 98.0000000 magnetization
augmentation part 8.8879718 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5063
2.4937 1.7604 1.7604 0.9115 0.9115 0.9301 0.9301 0.9842 0.6586 0.6586
0.5443 0.5443 0.4486 0.4486 0.3739 0.3739 0.3447 0.3447 0.2506 0.2506
0.1991 0.1777 0.1426 0.1046 0.0878 0.0878 0.0762 0.0762 0.0745 0.0402
0.0467 0.0512 0.0652 0.0608
free energy = -0.114510463509E+03 energy without entropy= -0.113916209412E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 36) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2994932E-02 (-0.3266771E-03)
number of electron 98.0000000 magnetization
augmentation part 8.8898115 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5411
2.4422 2.1344 2.1344 0.9116 0.9116 0.9870 0.9870 0.9943 0.7516 0.7516
0.6379 0.6379 0.4483 0.4483 0.4700 0.3742 0.3742 0.3745 0.3745 0.2506
0.2506 0.1991 0.1777 0.1426 0.1046 0.0878 0.0878 0.0762 0.0762 0.0745
0.0402 0.0467 0.0512 0.0652 0.0608
free energy = -0.114507468577E+03 energy without entropy= -0.113920085835E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 37) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1376010E-03 (-0.1063483E-03)
number of electron 98.0000000 magnetization
augmentation part 8.8973679 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5621
2.4361 2.4075 2.4075 0.9116 0.9116 1.0087 1.0087 0.9866 0.8142 0.8142
0.6351 0.6351 0.5363 0.5363 0.4587 0.4587 0.3742 0.3742 0.3644 0.3644
0.2506 0.2506 0.1991 0.1777 0.1426 0.1046 0.0878 0.0878 0.0762 0.0762
0.0745 0.0402 0.0467 0.0512 0.0652 0.0608
free energy = -0.114507330976E+03 energy without entropy= -0.113925963367E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 38) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.6783359E-03 (-0.1748795E-04)
number of electron 98.0000000 magnetization
augmentation part 8.8989384 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5683
2.4535 2.4535 2.4062 0.9117 0.9117 0.9731 0.9731 0.9148 0.9148 0.9070
0.6382 0.6382 0.6480 0.6480 0.4543 0.4543 0.4469 0.3744 0.3744 0.3687
0.3687 0.2506 0.2506 0.1991 0.1777 0.1426 0.1046 0.0878 0.0878 0.0762
0.0762 0.0745 0.0402 0.0467 0.0512 0.0652 0.0608
free energy = -0.114508009312E+03 energy without entropy= -0.113928173653E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 39) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.1402054E-03 (-0.5052782E-05)
number of electron 98.0000000 magnetization
augmentation part 8.9009294 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5883
2.5706 2.5706 2.4395 0.9118 0.9118 1.1539 1.1539 0.9372 0.9372 0.9321
0.7292 0.7292 0.6406 0.6406 0.4546 0.4546 0.4953 0.3743 0.3743 0.4191
0.3676 0.3676 0.2506 0.2506 0.1991 0.1777 0.1426 0.1046 0.0878 0.0878
0.0762 0.0762 0.0745 0.0402 0.0467 0.0512 0.0652 0.0608
free energy = -0.114508149517E+03 energy without entropy= -0.113929251825E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 40) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.4368266E-04 (-0.2143462E-05)
number of electron 98.0000000 magnetization
augmentation part 8.9007296 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5936
2.6049 2.6049 2.5163 1.1943 1.1943 0.9118 0.9118 0.9449 0.9449 0.9046
0.7210 0.7210 0.6400 0.6400 0.5531 0.5531 0.4546 0.4546 0.3744 0.3744
0.3997 0.3706 0.3706 0.2506 0.2506 0.1991 0.1777 0.1426 0.1046 0.0878
0.0878 0.0762 0.0762 0.0745 0.0402 0.0467 0.0512 0.0652 0.0608
free energy = -0.114508193200E+03 energy without entropy= -0.113929072069E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 41) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.1431300E-04 (-0.3246387E-05)
number of electron 98.0000000 magnetization
augmentation part 8.8987454 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6186
2.8165 2.8165 2.5470 1.3649 1.3649 0.9118 0.9118 0.9608 0.9608 0.8884
0.8173 0.8173 0.6397 0.6397 0.5883 0.5883 0.5361 0.4549 0.4549 0.3744
0.3744 0.3877 0.3672 0.3672 0.2506 0.2506 0.1991 0.1777 0.1426 0.1046
0.0878 0.0878 0.0762 0.0762 0.0745 0.0402 0.0467 0.0512 0.0652 0.0608
free energy = -0.114508207513E+03 energy without entropy= -0.113928828789E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 42) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.1035763E-04 (-0.2122358E-05)
number of electron 98.0000000 magnetization
augmentation part 8.8988270 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6259
2.8881 2.8881 2.2687 1.3889 1.3889 0.9118 0.9118 0.9582 0.9582 0.8932
0.8932 0.7678 0.7678 0.6401 0.6401 0.6932 0.6932 0.5360 0.4545 0.4545
0.3744 0.3744 0.3854 0.3701 0.3701 0.2506 0.2506 0.1991 0.1777 0.1426
0.1046 0.0878 0.0878 0.0762 0.0762 0.0745 0.0402 0.0467 0.0512 0.0652
0.0608
free energy = -0.114508217871E+03 energy without entropy= -0.113929660864E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 43) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.9607458E-05 (-0.1479367E-05)
number of electron 98.0000000 magnetization
augmentation part 8.8988270 magnetization
free energy = -0.114508227478E+03 energy without entropy= -0.113930608401E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201 0.7089 0.6991
(the norm of the test charge is 1.0000)
1-112.2365 2 -79.9871 3 -40.6468 4 -42.8225 5 -41.6981
6 -42.7921 7 -41.6983 8 -42.8347 9 -43.1334 10 -44.4899
11 -40.9698 12 -41.4412 13 -40.6561 14 -43.0910 15 -40.4801
16 -41.3259 17 -41.2754 18 -41.5756 19 -40.4644 20 -40.6083
21 -42.6866 22 -40.9735 23 -41.3278 24 -42.7328 25 -41.7762
26 -40.6441 27 -42.0281 28 -41.2165 29 -73.8368 30 -74.1394
31 -75.1053 32 -74.4934 33 -61.9361 34 -60.3806 35 -59.1674
36 -59.7133 37 -61.8055 38 -59.2283 39 -60.9574 40 -62.5739
E-fermi : -5.5894 XC(G=0): -2.3541 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.7626 2.00000
2 -26.7284 2.00000
3 -26.6325 2.00000
4 -26.5562 2.00000
5 -26.4567 2.00000
6 -21.0371 2.00000
7 -20.5848 2.00000
8 -19.8691 2.00000
9 -17.9192 2.00000
10 -17.1813 2.00000
11 -17.0186 2.00000
12 -16.1963 2.00000
13 -16.1139 2.00000
14 -15.7694 2.00000
15 -14.8120 2.00000
16 -14.0596 2.00000
17 -12.7946 2.00000
18 -11.7200 2.00000
19 -10.8221 2.00000
20 -10.0546 2.00000
21 -9.9380 2.00000
22 -9.4749 2.00000
23 -9.3562 2.00000
24 -9.2369 2.00000
25 -8.7444 2.00000
26 -8.4791 2.00000
27 -8.2421 2.00000
28 -8.1781 2.00000
29 -7.8675 2.00000
30 -7.7682 2.00000
31 -7.7540 2.00000
32 -7.6871 2.00000
33 -7.6679 2.00000
34 -7.3179 2.00000
35 -6.9434 2.00000
36 -6.3324 2.00000
37 -5.9240 2.03944
38 -5.8628 2.06582
39 -5.7874 2.04814
40 -5.7725 2.02810
41 -5.7636 2.01212
42 -5.7276 1.91342
43 -5.6682 1.61349
44 -5.6481 1.47434
45 -5.6460 1.45845
46 -5.6252 1.29766
47 -5.6171 1.23249
48 -5.5976 1.06993
49 -5.5866 0.97638
50 -5.5772 0.89770
51 -5.5560 0.72158
52 -5.5453 0.63733
53 -5.5429 0.61796
54 -5.5264 0.49561
55 -5.5193 0.44529
56 -5.5113 0.39161
57 -5.4910 0.26890
58 -5.4740 0.18148
59 -5.4584 0.11365
60 -5.4461 0.06917
61 -5.2934 -0.05708
62 -5.1767 -0.01297
63 -4.8510 -0.00000
64 -4.7528 -0.00000
65 -3.4778 -0.00000
66 -2.7110 -0.00000
67 -2.1154 -0.00000
68 -1.8023 -0.00000
69 -1.7901 -0.00000
70 -1.4434 -0.00000
71 -0.5601 -0.00000
72 -0.3983 -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
-26.054 -0.019 0.080 -0.076 -0.003 8.121 0.009 -0.038
-0.019 -26.011 -0.047 -0.065 0.077 0.009 8.100 0.023
0.080 -0.047 -26.065 -0.006 0.066 -0.038 0.023 8.126
-0.076 -0.065 -0.006 -26.120 -0.009 0.036 0.031 0.003
-0.003 0.077 0.066 -0.009 -26.048 0.001 -0.037 -0.032
8.121 0.009 -0.038 0.036 0.001 2.168 -0.002 0.015
0.009 8.100 0.023 0.031 -0.037 -0.002 2.176 -0.008
-0.038 0.023 8.126 0.003 -0.032 0.015 -0.008 2.165
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald -12.80000 -446.78050 412.87858 47.20011 -134.57918 100.62345
Hartree 1399.72236 842.28672 1835.07372 12.77961 -79.77293 -24.71298
E(xc) -352.32511 -351.58566 -352.24812 0.11382 -0.66256 0.94975
Local -2465.00922 -1457.82646 -3333.45848 -30.84092 207.67626 -59.60479
n-local -26.34354 -16.28737 -19.83922 -2.37538 -5.52291 -0.96219
augment 189.18104 187.65534 188.81508 0.15185 0.38462 -0.28528
Kinetic 1233.68610 1199.48569 1227.79778 -33.70501 10.53736 -24.52187
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.7805120 -30.9443861 -28.8728056 -6.6759196 -1.9393358 -8.5139099
in kB -10.3396274 -14.6898945 -13.7064754 -3.1691873 -0.9206399 -4.0417166
external PRESSURE = -12.9119991 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.499E+02 -.248E+03 0.102E+03 -.508E+02 0.253E+03 -.104E+03 0.300E+00 -.487E+01 0.124E+01 0.185E-01 0.142E-01 0.342E-02
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0.203E+02 -.428E+02 0.223E+02 -.199E+02 0.421E+02 -.218E+02 0.154E+01 -.229E+01 0.173E+01 -.556E-02 0.662E-02 -.465E-02
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0.912E+01 0.405E+02 -.523E+01 -.179E+02 -.319E+02 0.178E+02 0.834E+01 -.822E+01 -.122E+02 -.820E-02 -.486E-02 0.178E-02
0.318E+02 0.132E+03 0.629E+01 -.297E+02 -.127E+03 -.673E+01 0.185E+01 0.480E+01 -.401E+00 0.170E-02 -.367E-02 -.433E-02
0.110E+03 -.396E+01 0.618E+02 -.115E+03 0.431E+01 -.652E+02 0.804E+01 -.337E+00 0.578E+01 -.313E-01 -.728E-03 -.173E-01
-.600E+02 0.152E+03 -.733E+02 0.550E+02 -.161E+03 0.700E+02 0.502E+01 0.930E+01 0.350E+01 0.631E-02 0.442E-02 0.233E-02
-.245E+02 0.152E+02 -.107E+02 0.404E+02 -.206E+02 0.145E+02 -.159E+02 0.548E+01 -.387E+01 0.117E-02 -.129E-02 -.228E-03
-.888E+02 0.454E+01 -.636E+02 0.933E+02 -.421E+01 0.670E+02 -.808E+01 -.237E+00 -.557E+01 0.258E-01 -.264E-02 0.214E-01
-.364E+02 -.556E+02 -.108E+03 0.372E+02 0.571E+02 0.106E+03 -.478E+01 -.633E+01 -.387E+01 -.372E-02 -.234E-02 -.628E-04
0.404E+01 0.693E+01 0.452E+01 -.409E+01 -.683E+01 -.468E+01 0.782E-01 -.151E+00 0.243E+00 -.839E-03 -.571E-03 0.424E-03
-----------------------------------------------------------------------------------------------
0.118E+02 0.931E+01 0.559E+00 -.107E-13 -.702E-13 0.382E-13 -.117E+02 -.928E+01 -.546E+00 -.776E-02 -.250E-01 -.113E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.73600 7.41664 7.85737 -0.594071 0.273904 -0.496639
-9.04557 -0.22374 24.00113 -0.176924 -0.878198 -0.475414
3.38349 4.90605 3.56795 0.101597 0.173796 -0.070058
2.43508 13.31217 3.60634 0.019553 -0.049212 0.006345
2.34981 5.96738 10.43617 1.863096 -2.967373 2.266685
2.50970 0.75861 9.86381 -0.507831 0.651272 -0.330345
7.20351 4.81863 12.38075 0.037752 0.074356 -0.216130
2.34957 14.04537 1.92791 0.029977 -0.032760 -0.035639
11.22236 3.71361 3.66988 0.026767 0.001309 0.022004
5.43942 15.37395 0.68176 0.008863 0.010621 -0.004686
5.60593 14.39242 4.78674 0.012391 -0.057524 0.027882
-0.30514 15.46080 7.37562 0.108986 0.121765 0.179406
6.47954 1.62890 4.05332 0.112920 0.029537 -0.018573
2.43321 13.60368 2.73418 -0.052950 0.091209 0.046445
6.44040 5.07965 1.49481 0.095347 0.228664 -0.077356
12.39086 5.84283 1.77982 0.095537 0.171782 -0.087551
7.08729 9.24585 14.65394 0.000506 -0.009615 -0.001548
1.14275 4.63694 6.20161 0.115739 -0.119328 0.023437
6.70028 5.76741 1.30686 -0.087799 -0.171657 0.086068
7.18013 1.85233 4.21347 0.073827 -0.034548 -0.110714
9.22248 6.38111 9.32995 0.420106 -0.547441 0.447735
5.06344 14.64828 4.33777 -0.061950 -0.024023 -0.027994
12.73629 6.44891 1.48348 -0.095392 -0.182535 0.092392
14.59181 3.19216 0.95240 -0.049274 0.724366 -3.068853
1.88272 4.71672 14.19392 -0.921244 -0.385344 -0.484550
3.68364 5.51797 3.23641 -0.094895 -0.167078 0.061737
5.64767 12.22549 7.92890 0.116435 0.951160 0.398169
13.95723 9.35678 6.35391 -0.024231 0.049942 -0.085442
6.29634 2.61174 0.50923 -4.018248 -10.429571 0.818679
13.98347 -11.99616 -17.05168 5.017477 4.625820 8.176497
-0.20118 18.45161 40.10350 1.200374 -0.794247 0.373948
47.94990 -39.94812 26.11541 -2.304975 2.583745 -2.047760
1.80240 1.49872 10.42415 -0.432946 0.350939 0.324615
5.82221 1.38384 0.60726 4.016988 10.382771 -0.838848
4.47362 2.68027 5.53581 3.227204 0.014510 2.444688
8.44737 5.78868 8.76376 0.096847 0.185434 0.274497
12.27684 3.35995 3.92027 0.029999 -0.004331 -0.085162
35.60493 2.64011 -8.69031 -3.514566 0.085168 -2.182162
14.66332 3.62279 14.08638 -3.920020 -4.875590 -5.408733
-47.03455 56.79749 -12.29770 0.029025 -0.051694 0.082931
-----------------------------------------------------------------------------------
total drift: 0.002651 0.000614 0.001199
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -114.5082274780 eV
energy without entropy= -113.9306084014 energy(sigma->0) = -114.31568779
d Force = 0.3351292E+01[-0.428E+01, 0.110E+02] d Energy = 0.6442902E-01 0.329E+01
d Force = 0.7575131E+02[ 0.549E+02, 0.966E+02] d Ewald = 0.7135961E+02 0.439E+01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.250E+02 g(Stress)= 0.000E+00
retain information from N= 2 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 175.8408
eigenvalue spectrum of G is 0.1532351.5284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 1) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.7882247E+03 (-0.3958052E+03)
number of electron 98.0000020 magnetization
augmentation part 10.5541985 magnetization
free energy = 0.673716471599E+03 energy without entropy= 0.674195220936E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 2) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.6360864E+02 (-0.5556309E+02)
number of electron 97.9999939 magnetization
augmentation part 10.3861990 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2464
2.2464
free energy = 0.610107826749E+03 energy without entropy= 0.610259542975E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 3) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.3618545E+03 (-0.2115087E+03)
number of electron 98.0000075 magnetization
augmentation part 11.2627237 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2310
2.0279 0.4342
free energy = 0.248253374880E+03 energy without entropy= 0.248240319862E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 4) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.2580592E+03 (-0.3314714E+02)
number of electron 98.0000060 magnetization
augmentation part 11.2646248 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0352
1.8592 0.6231 0.6231
free energy = 0.506312526461E+03 energy without entropy= 0.506229679518E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 5) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.9022811E+02 (-0.5363370E+02)
number of electron 98.0000047 magnetization
augmentation part 10.4244988 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9193
1.8858 0.7268 0.7268 0.3376
free energy = 0.596540637927E+03 energy without entropy= 0.596487197199E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 6) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.3103581E+02 (-0.2220163E+02)
number of electron 98.0000027 magnetization
augmentation part 11.1040889 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8003
1.6453 0.9192 0.9192 0.2589 0.2589
free energy = 0.627576442936E+03 energy without entropy= 0.627623441858E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 7) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.9568323E+01 (-0.1227455E+02)
number of electron 98.0000016 magnetization
augmentation part 11.0181671 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6840
1.6525 0.9149 0.9149 0.2385 0.2385 0.1444
free energy = 0.637144765770E+03 energy without entropy= 0.637171312232E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 8) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.7871155E+01 (-0.9123149E+00)
number of electron 98.0000010 magnetization
augmentation part 10.8668527 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6246
1.7698 0.8280 0.8280 0.2900 0.2900 0.1831 0.1831
free energy = 0.645015921152E+03 energy without entropy= 0.644940673955E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 9) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.6308198E+00 (-0.1934676E+01)
number of electron 98.0000034 magnetization
augmentation part 10.2760922 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6158
1.8883 0.8711 0.8711 0.3890 0.3890 0.1799 0.1799 0.1582
free energy = 0.644385101394E+03 energy without entropy= 0.644393643198E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 10) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.2187071E+01 (-0.6615684E+01)
number of electron 97.9999961 magnetization
augmentation part 9.9963690 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5594
1.7134 0.8325 0.8325 0.4889 0.4889 0.2144 0.1754 0.1754 0.1133
free energy = 0.646572172635E+03 energy without entropy= 0.646600261929E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 11) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.3082540E+01 (-0.5730447E+01)
number of electron 98.0000015 magnetization
augmentation part 10.4137319 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5504
1.7728 0.8607 0.8607 0.5758 0.5758 0.2178 0.2178 0.1536 0.1536 0.1150
free energy = 0.649654712443E+03 energy without entropy= 0.649588963312E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 12) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2076049E+01 (-0.9932934E+00)
number of electron 98.0000017 magnetization
augmentation part 10.4884474 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5480
1.8697 0.9283 0.9283 0.6486 0.6486 0.2493 0.2493 0.1562 0.1562 0.1163
0.0768
free energy = 0.651730761789E+03 energy without entropy= 0.651831470622E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 13) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1706452E+01 (-0.9151360E+00)
number of electron 98.0000016 magnetization
augmentation part 10.3816015 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5504
1.8171 1.1146 1.1146 0.6563 0.6563 0.2930 0.2930 0.1619 0.1619 0.1556
0.1198 0.0606
free energy = 0.653437213859E+03 energy without entropy= 0.653573046039E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 14) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.1092781E+01 (-0.1366374E+01)
number of electron 97.9999978 magnetization
augmentation part 9.7530059 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5462
1.8970 1.1413 1.1413 0.7714 0.7714 0.2864 0.2864 0.2136 0.1540 0.1540
0.1122 0.1122 0.0594
free energy = 0.652344433010E+03 energy without entropy= 0.652434181348E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 15) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.3340122E+01 (-0.2760564E+01)
number of electron 97.9999954 magnetization
augmentation part 10.1688543 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5338
1.8415 1.2186 1.2186 0.7818 0.7818 0.3182 0.3182 0.2131 0.2131 0.1424
0.1424 0.1119 0.1119 0.0601
free energy = 0.649004310587E+03 energy without entropy= 0.649138521264E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 16) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.3056953E+01 (-0.4273056E+01)
number of electron 98.0000023 magnetization
augmentation part 10.8723784 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5040
1.7995 1.2885 1.2885 0.7257 0.7257 0.2859 0.2859 0.2381 0.2381 0.1474
0.1474 0.1139 0.1139 0.1019 0.0597
free energy = 0.652061263680E+03 energy without entropy= 0.652197702792E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 17) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.6389405E+00 (-0.9128828E+00)
number of electron 98.0000023 magnetization
augmentation part 10.6858327 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4767
1.8230 1.2832 1.2832 0.7230 0.7230 0.3213 0.2451 0.2451 0.2380 0.1494
0.1494 0.1192 0.1192 0.0726 0.0726 0.0600
free energy = 0.652700204162E+03 energy without entropy= 0.652650125484E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 18) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1505808E+01 (-0.1774976E+00)
number of electron 98.0000023 magnetization
augmentation part 10.6071165 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4742
1.8580 1.3125 1.3125 0.7003 0.7003 0.3405 0.3405 0.2185 0.2185 0.2080
0.2080 0.1374 0.1374 0.1124 0.1124 0.0845 0.0597
free energy = 0.654206012056E+03 energy without entropy= 0.654294394551E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 19) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.3301200E+00 (-0.1972682E+00)
number of electron 98.0000022 magnetization
augmentation part 10.6954775 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4847
1.9240 1.3741 1.3741 0.6471 0.6471 0.4274 0.4274 0.3849 0.3849 0.1977
0.1977 0.1404 0.1404 0.1085 0.1085 0.1121 0.0597 0.0694
free energy = 0.653875892025E+03 energy without entropy= 0.653875458528E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 20) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1981564E+00 (-0.3564511E+00)
number of electron 98.0000027 magnetization
augmentation part 10.5843238 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4764
1.8250 1.4429 1.4429 0.5876 0.5876 0.6152 0.6152 0.3449 0.3449 0.1920
0.1920 0.1411 0.1411 0.1219 0.1219 0.1019 0.1019 0.0597 0.0713
free energy = 0.653677735632E+03 energy without entropy= 0.653733709886E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 21) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1662562E+01 (-0.3280622E+00)
number of electron 98.0000016 magnetization
augmentation part 10.4384493 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4875
1.9281 1.5126 1.5126 0.7026 0.7026 0.5886 0.5886 0.3619 0.3619 0.2647
0.1924 0.1924 0.1402 0.1402 0.1137 0.1137 0.1003 0.1003 0.0597 0.0717
free energy = 0.655340297890E+03 energy without entropy= 0.655643206392E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 22) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.6882823E+00 (-0.1560563E+00)
number of electron 98.0000005 magnetization
augmentation part 10.4823211 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4846
1.9915 1.5967 1.5967 0.6637 0.6637 0.6388 0.6388 0.3623 0.3623 0.3184
0.1889 0.1889 0.1397 0.1397 0.1223 0.1223 0.1145 0.0988 0.0988 0.0597
0.0701
free energy = 0.656028580158E+03 energy without entropy= 0.656253427917E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 23) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.8325423E-01 (-0.2392764E+00)
number of electron 98.0000000 magnetization
augmentation part 10.3574882 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4694
1.9302 1.5682 1.5682 0.7443 0.7443 0.6475 0.6475 0.3260 0.3260 0.2682
0.2110 0.2110 0.1401 0.1401 0.1525 0.1525 0.1091 0.1091 0.1006 0.1006
0.0597 0.0701
free energy = 0.655945325924E+03 energy without entropy= 0.656243242397E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 24) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.2074054E+00 (-0.1228083E+00)
number of electron 97.9999988 magnetization
augmentation part 10.2507639 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4615
2.1571 1.4979 1.4979 0.7434 0.7434 0.6077 0.6077 0.3554 0.3554 0.3110
0.3110 0.1858 0.1858 0.1402 0.1402 0.1563 0.1119 0.1119 0.0933 0.0933
0.0807 0.0597 0.0680
free energy = 0.656152731347E+03 energy without entropy= 0.656364994708E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 25) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.5484701E-01 (-0.6457323E-01)
number of electron 98.0000003 magnetization
augmentation part 10.3937129 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4606
2.1307 1.4970 1.4970 0.7557 0.7557 0.5971 0.5971 0.4908 0.4908 0.3469
0.3469 0.1870 0.1870 0.1394 0.1394 0.1520 0.1246 0.1246 0.0960 0.0960
0.0866 0.0866 0.0597 0.0694
free energy = 0.656207578355E+03 energy without entropy= 0.656291231603E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 26) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.4475725E+00 (-0.1908198E-01)
number of electron 98.0000006 magnetization
augmentation part 10.5371842 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4458
2.1355 1.4992 1.4992 0.7528 0.7528 0.6044 0.6044 0.4983 0.4983 0.3470
0.3470 0.1867 0.1867 0.1393 0.1393 0.1578 0.1220 0.1220 0.0959 0.0959
0.0793 0.0793 0.0772 0.0597 0.0660
free energy = 0.656655150814E+03 energy without entropy= 0.656960288259E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 27) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.4936381E-02 (-0.1248359E-02)
number of electron 98.0000006 magnetization
augmentation part 10.5207019 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4899
2.1157 1.7525 1.7525 0.9577 0.9577 0.6991 0.6991 0.5216 0.3584 0.3584
0.4072 0.3112 0.3112 0.1852 0.1852 0.1394 0.1394 0.1428 0.1210 0.1210
0.0973 0.0973 0.0942 0.0597 0.0828 0.0689
free energy = 0.656650214432E+03 energy without entropy= 0.656950205482E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 28) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.7901475E+00 (-0.4385247E+00)
number of electron 98.0000014 magnetization
augmentation part 10.7840443 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4716
2.1144 1.7494 1.7494 0.9443 0.9443 0.6892 0.6892 0.4763 0.4763 0.3615
0.3615 0.3049 0.3049 0.1853 0.1853 0.1394 0.1394 0.1384 0.1233 0.1233
0.0974 0.0974 0.0940 0.0828 0.0597 0.0689 0.0319
free energy = 0.655860066899E+03 energy without entropy= 0.656049594781E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 29) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.3362335E+00 (-0.1844470E-01)
number of electron 98.0000013 magnetization
augmentation part 10.7687635 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4853
2.2100 1.6226 1.6226 0.9866 0.9866 0.7692 0.7692 0.5611 0.5611 0.4922
0.4922 0.3127 0.3127 0.2104 0.1862 0.1862 0.1394 0.1394 0.1429 0.1429
0.1196 0.1196 0.0970 0.0970 0.0991 0.0597 0.0823 0.0689
free energy = 0.656196300356E+03 energy without entropy= 0.656501336123E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 30) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.3476854E+00 (-0.1447962E+00)
number of electron 97.9999992 magnetization
augmentation part 10.5377306 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4858
2.1676 1.6054 1.6054 1.0532 1.0532 0.8408 0.8408 0.6286 0.6286 0.4328
0.4328 0.3245 0.3245 0.2628 0.2083 0.1863 0.1863 0.1394 0.1394 0.1449
0.1449 0.1173 0.1173 0.0969 0.0969 0.0989 0.0597 0.0823 0.0689
free energy = 0.655848614995E+03 energy without entropy= 0.656129739448E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 31) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.6626794E+00 (-0.1253942E+00)
number of electron 97.9999997 magnetization
augmentation part 10.5327306 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4981
2.3192 1.7812 1.7812 1.0096 1.0096 0.8998 0.8998 0.6561 0.6561 0.4378
0.4378 0.3283 0.3283 0.3555 0.2395 0.1863 0.1863 0.1394 0.1394 0.1378
0.1378 0.1327 0.1198 0.1198 0.0970 0.0970 0.0991 0.0597 0.0823 0.0689
free energy = 0.656511294381E+03 energy without entropy= 0.656876746795E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 32) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.5906117E-01 (-0.1518564E+00)
number of electron 98.0000006 magnetization
augmentation part 10.6531091 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5000
2.2632 2.0008 2.0008 0.8990 0.8990 0.8390 0.8390 0.7217 0.7217 0.4783
0.4783 0.3788 0.3788 0.3244 0.3244 0.1867 0.1867 0.1921 0.1394 0.1394
0.1403 0.1403 0.1185 0.1185 0.0969 0.0969 0.0988 0.0597 0.0689 0.0823
0.0863
free energy = 0.656570355555E+03 energy without entropy= 0.657089101520E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 33) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1274650E+00 (-0.2207448E+00)
number of electron 98.0000004 magnetization
augmentation part 10.4656559 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4936
2.4690 1.6983 1.6983 0.9919 0.9919 0.8556 0.8556 0.7335 0.7335 0.4601
0.4601 0.4752 0.4752 0.3227 0.3227 0.2910 0.1867 0.1867 0.1903 0.1394
0.1394 0.1408 0.1408 0.1182 0.1182 0.0969 0.0969 0.0597 0.0689 0.0823
0.0970 0.0970
free energy = 0.656697820512E+03 energy without entropy= 0.657126797164E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 34) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.4690091E-01 (-0.4815092E-01)
number of electron 97.9999987 magnetization
augmentation part 10.1846159 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4847
2.4392 1.7485 1.7485 1.0005 1.0005 0.8856 0.8856 0.6883 0.6883 0.4711
0.4711 0.4655 0.4655 0.3223 0.3223 0.2960 0.1868 0.1868 0.1394 0.1394
0.1765 0.1524 0.1402 0.1402 0.1181 0.1181 0.0969 0.0969 0.0597 0.0689
0.0823 0.0977 0.0948
free energy = 0.656650919601E+03 energy without entropy= 0.657208608580E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 35) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1211459E+00 (-0.5768450E-01)
number of electron 98.0000001 magnetization
augmentation part 10.4166887 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5030
2.6465 1.7944 1.7944 1.1734 1.1734 0.8270 0.8270 0.7113 0.7113 0.5500
0.5500 0.4281 0.4281 0.3230 0.3230 0.3234 0.3234 0.2124 0.2124 0.1866
0.1866 0.1394 0.1394 0.1411 0.1411 0.1181 0.1181 0.0969 0.0969 0.0597
0.0689 0.0823 0.0967 0.0967
free energy = 0.656772065513E+03 energy without entropy= 0.657233380779E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 36) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.8842640E-01 (-0.1804358E-01)
number of electron 98.0000005 magnetization
augmentation part 10.5035267 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5015
2.6898 1.6072 1.6072 1.2512 1.2512 0.9358 0.9358 0.6898 0.6898 0.6256
0.6256 0.4009 0.4009 0.3538 0.3520 0.3520 0.3200 0.3200 0.1866 0.1866
0.1394 0.1394 0.1871 0.1871 0.1411 0.1411 0.1181 0.1181 0.0969 0.0969
0.0597 0.0689 0.0823 0.0967 0.0967
free energy = 0.656683639113E+03 energy without entropy= 0.657202122483E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 37) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1153980E-01 (-0.4460489E-01)
number of electron 97.9999992 magnetization
augmentation part 10.2880930 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5199
2.7528 1.7592 1.7592 1.2927 1.2927 1.0020 1.0020 0.7618 0.7618 0.6373
0.6373 0.4357 0.4357 0.4428 0.4428 0.3225 0.3225 0.2351 0.2351 0.2081
0.2081 0.1865 0.1865 0.1394 0.1394 0.1412 0.1412 0.1181 0.1181 0.0969
0.0969 0.0597 0.0689 0.0823 0.0967 0.0967
free energy = 0.656695178911E+03 energy without entropy= 0.657259990091E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 38) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.4003990E-01 (-0.1596218E-01)
number of electron 97.9999999 magnetization
augmentation part 10.3642414 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5230
2.7262 1.8761 1.8761 1.2873 1.2873 1.0286 1.0286 0.7596 0.7596 0.6552
0.6552 0.4406 0.4406 0.4406 0.4406 0.3220 0.3220 0.3068 0.2602 0.2602
0.1865 0.1865 0.2042 0.2042 0.1394 0.1394 0.1412 0.1412 0.1181 0.1181
0.0969 0.0969 0.0597 0.0689 0.0823 0.0967 0.0967
free energy = 0.656735218810E+03 energy without entropy= 0.657237526201E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 39) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2444345E-01 (-0.4827631E-02)
number of electron 98.0000005 magnetization
augmentation part 10.4436426 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5395
2.6226 2.1736 2.1736 1.2344 1.2344 0.9753 0.9753 0.8734 0.8734 0.6707
0.6707 0.4713 0.4713 0.4326 0.4326 0.4482 0.4482 0.3218 0.3218 0.2513
0.2513 0.1865 0.1865 0.2026 0.2026 0.1394 0.1394 0.1412 0.1412 0.1181
0.1181 0.0969 0.0969 0.0597 0.0689 0.0823 0.0967 0.0967
free energy = 0.656710775361E+03 energy without entropy= 0.657145967294E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 40) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.4863175E-02 (-0.2635354E-02)
number of electron 98.0000004 magnetization
augmentation part 10.4517400 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5559
2.7441 2.2600 2.2600 1.2285 1.2285 0.9698 0.9698 1.0057 1.0057 0.6411
0.6411 0.5959 0.5959 0.4443 0.4443 0.4426 0.4426 0.4363 0.3219 0.3219
0.2525 0.2525 0.1865 0.1865 0.2034 0.2034 0.1394 0.1394 0.1412 0.1412
0.1181 0.1181 0.0969 0.0969 0.0597 0.0689 0.0823 0.0967 0.0967
free energy = 0.656715638535E+03 energy without entropy= 0.657120741160E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 41) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.5995098E-02 (-0.5664511E-03)
number of electron 98.0000004 magnetization
augmentation part 10.4333639 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5688
2.9130 2.2899 2.2899 1.2297 1.2297 1.0243 1.0243 0.9765 0.9765 0.7194
0.7194 0.6467 0.6467 0.5000 0.5000 0.4403 0.4403 0.4303 0.4303 0.3219
0.3219 0.2523 0.2523 0.1865 0.1865 0.2033 0.2033 0.1394 0.1394 0.1412
0.1412 0.1181 0.1181 0.0969 0.0969 0.0597 0.0689 0.0823 0.0967 0.0967
free energy = 0.656721633633E+03 energy without entropy= 0.657140817319E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 42) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.7970323E-02 (-0.5803024E-03)
number of electron 98.0000005 magnetization
augmentation part 10.4352553 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6027
3.4001 2.3311 2.3311 1.5666 1.5666 1.0722 1.0722 0.9260 0.9260 0.7540
0.7540 0.6400 0.6400 0.6366 0.5100 0.5100 0.4440 0.4440 0.4315 0.4315
0.3219 0.3219 0.2526 0.2526 0.1865 0.1865 0.2033 0.2033 0.1394 0.1394
0.1412 0.1412 0.1181 0.1181 0.0969 0.0969 0.0597 0.0689 0.0823 0.0967
0.0967
free energy = 0.656713663310E+03 energy without entropy= 0.657127045315E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 43) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.2899999E-02 (-0.1031847E-02)
number of electron 98.0000003 magnetization
augmentation part 10.4316115 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6037
3.6111 2.2963 2.2963 1.7052 1.7052 1.0205 1.0205 0.9498 0.9498 0.7449
0.7449 0.6446 0.6446 0.6617 0.5139 0.5139 0.4429 0.4429 0.4255 0.4255
0.3219 0.3219 0.2526 0.2526 0.2699 0.1865 0.1865 0.2033 0.2033 0.1394
0.1394 0.1412 0.1412 0.1181 0.1181 0.0969 0.0969 0.0597 0.0689 0.0823
0.0967 0.0967
free energy = 0.656716563309E+03 energy without entropy= 0.657171448296E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 44) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.4097030E-02 (-0.3496287E-03)
number of electron 98.0000003 magnetization
augmentation part 10.4305997 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6278
4.0463 2.1612 2.1612 1.8745 1.8745 1.0931 1.0931 0.9484 0.9484 0.7959
0.7959 0.6516 0.6516 0.6783 0.5722 0.5722 0.4416 0.4416 0.4902 0.4902
0.4454 0.4454 0.3219 0.3219 0.2525 0.2525 0.1865 0.1865 0.2033 0.2033
0.1394 0.1394 0.1412 0.1412 0.1181 0.1181 0.0969 0.0969 0.0597 0.0689
0.0823 0.0967 0.0967
free energy = 0.656712466279E+03 energy without entropy= 0.657164292238E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 45) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1896919E-02 (-0.1231255E-02)
number of electron 98.0000001 magnetization
augmentation part 10.3912740 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6412
4.3564 2.1933 2.1933 1.9282 1.9282 1.1643 1.1643 0.9421 0.9421 0.8078
0.8078 0.7725 0.6538 0.6538 0.6032 0.6032 0.5012 0.5012 0.4427 0.4427
0.4493 0.4493 0.3875 0.3219 0.3219 0.2525 0.2525 0.1865 0.1865 0.2033
0.2033 0.1394 0.1394 0.1412 0.1412 0.1181 0.1181 0.0969 0.0969 0.0597
0.0689 0.0823 0.0967 0.0967
free energy = 0.656714363198E+03 energy without entropy= 0.657192379516E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 46) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.3099724E-02 (-0.1626439E-03)
number of electron 98.0000000 magnetization
augmentation part 10.3855843 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6228
4.4465 2.5493 2.1559 1.5225 1.5225 1.0402 1.0402 0.8009 0.8009 0.7253
0.7253 0.7186 0.7186 0.4604 0.4604 0.4552 0.4552 0.3844 0.3844 0.3872
0.3872 0.3962 0.2545 0.2545 0.2457 0.2001 0.2001 0.1744 0.0450 0.0450
0.0539 0.1023 0.1023 0.1102 0.1102 0.0705 0.1193 0.0866 0.1003 0.1003
free energy = 0.656711263474E+03 energy without entropy= 0.657193777000E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 47) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.2540947E-03 (-0.8945215E-04)
number of electron 98.0000000 magnetization
augmentation part 10.3846652 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6363
4.6658 2.5110 2.0936 1.6414 1.6414 1.0642 1.0642 0.7956 0.7956 0.8533
0.8533 0.6987 0.6987 0.5291 0.5291 0.5227 0.4514 0.4514 0.3816 0.3816
0.4089 0.3667 0.3667 0.2333 0.2333 0.2435 0.1922 0.1922 0.1654 0.1011
0.1011 0.0453 0.0549 0.0549 0.1069 0.1069 0.0706 0.0860 0.1166 0.1166
0.1023
free energy = 0.656711517569E+03 energy without entropy= 0.657197249926E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 48) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.7841659E-03 (-0.1425682E-03)
number of electron 98.0000001 magnetization
augmentation part 10.3987017 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6472
4.7194 2.3661 1.7969 1.7969 1.7017 1.7017 1.0275 1.0275 0.7610 0.7610
0.7077 0.7077 0.7400 0.7400 0.4495 0.4495 0.5092 0.5092 0.5126 0.3546
0.3546 0.4306 0.3676 0.3676 0.2200 0.2200 0.2442 0.1990 0.1990 0.1117
0.1117 0.0460 0.0545 0.0545 0.1062 0.1062 0.1408 0.1408 0.0701 0.0848
0.1070 0.1070
free energy = 0.656712301735E+03 energy without entropy= 0.657185344178E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 49) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.1595657E-02 (-0.7036601E-04)
number of electron 98.0000001 magnetization
augmentation part 10.3984011 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6504
4.7353 2.3500 1.9129 1.9129 1.6774 1.2851 1.2851 0.9981 0.9981 0.7698
0.7698 0.6999 0.6999 0.5979 0.5979 0.5873 0.4577 0.4577 0.5168 0.4776
0.4776 0.3105 0.3105 0.3645 0.3645 0.2413 0.2413 0.2470 0.1949 0.1949
0.1623 0.1125 0.1125 0.0489 0.0489 0.0508 0.1081 0.1081 0.0701 0.1042
0.1042 0.0904 0.1121
free energy = 0.656710706078E+03 energy without entropy= 0.657180406555E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 50) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.4876974E-03 (-0.2376709E-04)
number of electron 98.0000001 magnetization
augmentation part 10.3976842 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6787
4.8589 2.3565 1.7813 1.7813 1.8292 1.8292 1.5925 0.9874 0.9874 1.0070
0.7740 0.7740 0.7013 0.7013 0.5988 0.5988 0.4542 0.4542 0.5394 0.4926
0.4926 0.4909 0.3492 0.3492 0.3780 0.3780 0.2215 0.2215 0.2470 0.1980
0.1980 0.1129 0.1129 0.1550 0.0453 0.0539 0.0539 0.1108 0.1108 0.0701
0.0882 0.1033 0.1033 0.1175
free energy = 0.656710218381E+03 energy without entropy= 0.657180270229E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 51) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.2771245E-03 (-0.1105034E-04)
number of electron 98.0000001 magnetization
augmentation part 10.4016668 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6802
4.1772 2.4229 2.4229 1.6427 1.6427 1.6505 1.2407 1.2407 0.7568 0.7568
0.6936 0.6936 0.7387 0.5150 0.5150 0.6965 0.6109 0.6109 0.5360 0.5360
0.3865 0.3865 0.3556 0.3032 0.3032 0.1770 0.1770 0.0260 0.0260 0.0298
0.1383 0.1182 0.1182 0.0522 0.0688 0.0688 0.1018 0.1018 0.0876 0.0809
free energy = 0.656709941256E+03 energy without entropy= 0.657177449450E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 52) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) : 0.6792581E-04 (-0.3060842E-04)
number of electron 98.0000001 magnetization
augmentation part 10.3986953 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6887
4.0687 2.6127 2.6127 1.5156 1.5156 1.4228 1.4228 1.3067 1.3067 0.7594
0.7594 0.6958 0.6958 0.6909 0.6066 0.6066 0.5216 0.5216 0.5349 0.5349
0.4954 0.3628 0.3628 0.3545 0.2912 0.2912 0.1796 0.1796 0.0255 0.0255
0.0284 0.1373 0.1167 0.1167 0.0504 0.1035 0.0947 0.0947 0.0708 0.0708
0.0741
free energy = 0.656710009182E+03 energy without entropy= 0.657175543765E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 53) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.4487170E-04 (-0.3160727E-05)
number of electron 98.0000001 magnetization
augmentation part 10.3971556 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7347
4.7762 2.9866 2.3240 2.1017 2.1017 1.5637 1.2365 1.2365 1.0627 0.7581
0.7581 0.7506 0.7506 0.7413 0.6930 0.6930 0.5294 0.5294 0.5953 0.5454
0.5148 0.5148 0.3868 0.3868 0.3604 0.3013 0.3013 0.1746 0.1746 0.0252
0.0252 0.0285 0.1361 0.1164 0.1164 0.0516 0.1042 0.1042 0.0701 0.0701
0.0839 0.0757
free energy = 0.656709964310E+03 energy without entropy= 0.657176747986E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 54) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.9457386E-04 (-0.2594242E-05)
number of electron 98.0000001 magnetization
augmentation part 10.3960270 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7628
6.3804 2.2984 2.2984 2.0151 2.0151 1.8543 1.3784 1.3784 0.9996 0.9996
0.7272 0.7272 0.6577 0.6577 0.7120 0.7120 0.5117 0.5117 0.6471 0.6471
0.5412 0.5412 0.5031 0.3843 0.3843 0.3697 0.2884 0.2884 0.1775 0.1775
0.1367 0.1214 0.1214 0.0258 0.0258 0.0313 0.0511 0.1088 0.0680 0.0680
0.0886 0.0886 0.0791
free energy = 0.656709869736E+03 energy without entropy= 0.657178332565E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 55) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.9553286E-04 (-0.1818523E-05)
number of electron 98.0000001 magnetization
augmentation part 10.3951225 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8035
7.1958 2.6167 2.6167 2.1127 2.1127 1.5586 1.4643 1.4643 1.1370 1.1370
0.7633 0.7633 0.7554 0.7554 0.6616 0.6616 0.7156 0.5275 0.5275 0.5712
0.5712 0.5492 0.5492 0.4784 0.3840 0.3840 0.3705 0.2891 0.2891 0.1765
0.1765 0.1370 0.1211 0.1211 0.0257 0.0257 0.0309 0.0514 0.1070 0.0909
0.0909 0.0685 0.0685 0.0775
free energy = 0.656709774204E+03 energy without entropy= 0.657179769887E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 56) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.5442675E-04 (-0.1339491E-05)
number of electron 98.0000001 magnetization
augmentation part 10.3938611 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8042
7.0561 2.6209 2.6209 1.9900 1.6480 1.6480 1.3993 1.3993 1.0469 0.9419
0.9419 0.6873 0.6873 0.6920 0.6920 0.7061 0.7061 0.5710 0.5710 0.4905
0.4342 0.3625 0.3237 0.3237 0.2518 0.2110 0.1686 0.1428 0.1428 0.0208
0.0244 0.0267 0.1011 0.1011 0.0706 0.0706 0.0545 0.0704 0.0704 0.0807
free energy = 0.656709719777E+03 energy without entropy= 0.657180890432E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 57) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.1197596E-04 (-0.1165311E-05)
number of electron 98.0000001 magnetization
augmentation part 10.3950329 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8056
7.0904 2.5508 2.4997 2.0536 1.7246 1.7246 1.4110 1.4110 1.0563 0.9323
0.9323 0.7001 0.7001 0.7125 0.7125 0.7110 0.7110 0.6838 0.5777 0.5777
0.4947 0.4596 0.3353 0.3353 0.3628 0.2469 0.2143 0.1753 0.1343 0.1343
0.0180 0.0248 0.0272 0.0987 0.0987 0.0704 0.0704 0.0482 0.0567 0.0747
0.0747
free energy = 0.656709707801E+03 energy without entropy= 0.657180089537E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 58) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.5845621E-05 (-0.2484651E-06)
number of electron 98.0000001 magnetization
augmentation part 10.3950329 magnetization
free energy = 0.656709701955E+03 energy without entropy= 0.657179930832E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201 0.7089 0.6991
(the norm of the test charge is 1.0000)
1-111.8463 2 -79.6871 3 -40.8121 4 -42.5136 5 -41.2524
6 -42.4290 7 -40.6922 8 -42.5652 9 -42.8600 10 -40.3813
11 -40.8667 12 -41.0731 13 -41.0059 14 -42.7653 15 -42.0094
16 -41.3171 17 -40.7585 18 -41.1981 19 -42.0107 20 -40.9605
21 -42.3208 22 -40.8688 23 -41.3185 24 -40.7064 25 -41.0071
26 -40.8114 27 -41.9509 28 -40.8183 29 -97.8279 30 -87.1529
31 -74.6868 32 -74.3509 33 -61.4447 34 -92.8930 35 -58.0364
36 -59.3405 37 -61.4126 38 -58.1129 39 -76.6065 40 -62.1765
E-fermi : -5.2585 XC(G=0): -2.3393 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -33.6606 2.00000
2 -33.6521 2.00000
3 -28.3283 2.00000
4 -26.3763 2.00000
5 -26.3478 2.00000
6 -26.2239 2.00000
7 -26.1701 2.00000
8 -26.0663 2.00000
9 -21.9649 2.00000
10 -20.6728 2.00000
11 -20.2955 2.00000
12 -20.1687 2.00000
13 -20.1598 2.00000
14 -17.4026 2.00000
15 -17.0123 2.00000
16 -16.8784 2.00000
17 -15.8018 2.00000
18 -15.7654 2.00000
19 -15.2422 2.00000
20 -13.7164 2.00000
21 -12.4564 2.00000
22 -10.8383 2.00000
23 -10.7475 2.00000
24 -10.6033 2.00000
25 -10.0549 2.00000
26 -10.0307 2.00000
27 -9.5688 2.00000
28 -9.3454 2.00000
29 -7.8012 2.00000
30 -7.5621 2.00000
31 -7.5552 2.00000
32 -7.4690 2.00000
33 -7.3938 2.00000
34 -6.3088 2.00000
35 -6.0499 2.00000
36 -5.7131 2.00601
37 -5.5743 2.04807
38 -5.5152 2.06994
39 -5.4948 2.07030
40 -5.4632 2.05475
41 -5.4422 2.02897
42 -5.4112 1.96028
43 -5.3563 1.72766
44 -5.3371 1.61178
45 -5.3238 1.52082
46 -5.3065 1.39353
47 -5.2960 1.31099
48 -5.2733 1.12436
49 -5.2639 1.04539
50 -5.2235 0.70895
51 -5.2177 0.66236
52 -5.2130 0.62578
53 -5.2002 0.52880
54 -5.1849 0.42109
55 -5.1799 0.38847
56 -5.1714 0.33458
57 -5.1551 0.24127
58 -5.1264 0.10931
59 -5.1160 0.07162
60 -5.0827 -0.01524
61 -5.0597 -0.04896
62 -4.7185 -0.00090
63 -4.1531 -0.00000
64 -3.1776 -0.00000
65 -2.4181 -0.00000
66 -2.1135 -0.00000
67 -1.0709 -0.00000
68 -0.8576 -0.00000
69 -0.7754 -0.00000
70 -0.5189 -0.00000
71 -0.3366 -0.00000
72 -0.1367 -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
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-0.009 -25.695 -0.050 -0.070 0.083 0.004 7.929 0.024
0.086 -0.050 -25.742 -0.000 0.062 -0.041 0.024 7.952
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 147.59015 349.00944 779.66390 366.34620 -148.90026 211.95681
Hartree 1521.18118 959.33528 2004.82336 -20.72173 -87.45569 -46.37070
E(xc) -373.20819 -373.10098 -372.67036 -0.28849 -0.71180 0.96757
Local -2580.85589 -1455.98301 -3588.38974 80.45260 230.19305 -23.21793
n-local -81.79537 -81.67797 -89.41075 -9.86121 -7.61341 -4.04071
augment 192.76919 196.21988 190.98747 2.48930 -0.47312 -1.13400
Kinetic 1347.13658 1337.30553 1355.96797 -15.54375 12.37512 -29.29717
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 184.9255118 943.2160322 293.0797277 402.8729245 -2.5861106 108.8638797
in kB 87.7876927 447.7627686 139.1305765 191.2515160 -1.2276764 51.6797748
external PRESSURE = 224.8936793 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.485E+02 -.243E+03 0.103E+03 -.493E+02 0.249E+03 -.105E+03 0.241E+00 -.542E+01 0.149E+01 -.170E-02 -.517E-02 0.473E-02
-.265E+02 0.469E+02 -.274E+02 0.270E+02 -.440E+02 0.283E+02 -.763E+00 -.435E+01 -.148E+01 -.165E-02 -.573E-03 -.595E-03
0.145E+02 0.573E+01 -.494E+01 -.162E+02 -.931E+01 0.700E+01 0.191E+01 0.391E+01 -.222E+01 -.376E-03 0.212E-03 0.779E-03
0.418E+01 0.142E+02 -.157E+02 -.416E+01 -.149E+02 0.179E+02 -.402E-01 0.795E+00 -.235E+01 0.934E-04 0.644E-04 0.716E-04
0.167E+02 -.406E+02 0.199E+02 -.159E+02 0.390E+02 -.187E+02 0.107E+01 -.179E+01 0.132E+01 0.231E-03 -.302E-03 -.396E-03
-.186E+02 0.333E+02 0.181E+02 0.207E+02 -.353E+02 -.207E+02 -.292E+01 0.294E+01 0.240E+01 -.710E-03 0.413E-03 -.157E-03
-.464E+01 -.254E+01 -.497E+01 0.466E+01 0.262E+01 0.475E+01 0.778E-02 -.374E-01 0.701E-01 -.256E-04 0.346E-03 -.401E-03
0.604E+01 0.701E+00 0.170E+02 -.600E+01 0.496E+00 -.192E+02 0.208E+00 -.110E+01 0.208E+01 0.120E-03 -.149E-03 0.453E-03
0.332E+02 -.107E+02 0.753E+01 -.380E+02 0.123E+02 -.856E+01 0.479E+01 -.161E+01 0.106E+01 -.464E-02 0.176E-02 -.934E-03
0.100E+02 0.405E+02 0.143E+01 -.117E+02 -.444E+02 -.108E+01 0.179E+00 0.511E+00 -.353E-01 -.308E-03 -.230E-03 0.116E-03
-.168E+02 0.222E+02 -.955E+01 0.212E+02 -.243E+02 0.133E+02 -.388E+01 0.178E+01 -.329E+01 -.476E-03 -.266E-03 -.112E-03
0.648E+01 0.902E+01 0.420E+01 -.640E+01 -.888E+01 -.405E+01 0.784E-02 -.169E-01 0.173E-01 0.591E-03 0.309E-05 0.273E-03
0.604E+01 0.128E+02 0.948E+01 -.107E+02 -.143E+02 -.102E+02 0.477E+01 0.144E+01 0.758E+00 -.399E-03 -.828E-04 0.234E-04
0.329E+01 0.996E+01 0.262E+01 -.310E+01 -.103E+02 -.263E+01 -.209E+00 0.305E+00 0.247E+00 0.953E-04 0.135E-04 0.302E-03
0.258E+01 0.375E+01 -.380E+01 -.408E+01 -.753E+01 0.497E+01 0.165E+01 0.424E+01 -.122E+01 -.216E-03 0.349E-03 -.515E-04
0.105E+02 0.580E+01 -.670E+01 -.125E+02 -.930E+01 0.841E+01 0.219E+01 0.385E+01 -.188E+01 0.124E-03 0.982E-03 -.796E-03
-.125E+01 -.475E+01 -.832E+00 0.125E+01 0.474E+01 0.822E+00 0.747E-02 -.129E-01 0.139E-01 -.265E-04 -.178E-03 -.593E-04
0.639E+01 -.629E+01 0.320E+01 -.629E+01 0.616E+01 -.316E+01 -.702E-02 0.173E-01 -.136E-01 0.574E-03 0.175E-03 0.450E-03
-.101E+02 -.295E+02 0.617E+01 0.116E+02 0.334E+02 -.726E+01 -.162E+01 -.447E+01 0.115E+01 -.171E-03 0.394E-03 -.131E-03
-.329E+02 -.569E-01 -.564E+00 0.375E+02 0.147E+01 0.156E+01 -.459E+01 -.146E+01 -.121E+01 -.430E-03 -.195E-04 0.800E-04
-.517E+02 -.944E+01 -.414E+02 0.557E+02 0.111E+02 0.444E+02 -.368E+01 -.225E+01 -.270E+01 -.929E-03 -.209E-03 -.315E-03
0.153E+02 0.815E+01 0.145E+02 -.198E+02 -.605E+01 -.181E+02 0.389E+01 -.187E+01 0.314E+01 -.455E-03 -.281E-03 0.102E-04
-.775E+01 -.254E+02 0.767E+01 0.978E+01 0.289E+02 -.937E+01 -.224E+01 -.388E+01 0.188E+01 0.160E-03 0.595E-03 -.463E-03
0.666E-01 0.267E+01 -.316E+02 0.251E+00 -.227E+01 0.303E+02 -.370E-01 0.645E-01 -.864E+00 0.582E-03 -.627E-04 -.585E-03
-.754E+01 -.125E+02 -.993E+01 0.770E+01 0.126E+02 0.946E+01 -.422E-01 -.423E-01 -.413E-01 0.117E-03 0.359E-04 -.307E-03
-.249E+01 -.266E+02 0.113E+02 0.419E+01 0.301E+02 -.132E+02 -.188E+01 -.391E+01 0.210E+01 -.238E-03 0.146E-03 0.621E-03
0.169E+01 0.139E+02 0.298E+01 -.154E+01 -.125E+02 -.243E+01 0.212E-01 0.997E-01 0.513E-01 -.391E-03 -.850E-03 -.395E-03
-.975E+00 -.295E+01 -.898E+00 0.961E+00 0.299E+01 0.821E+00 -.141E-01 0.843E-02 -.152E-01 0.440E-03 -.631E-04 0.338E-03
-.887E+02 -.166E+03 0.336E+02 0.172E+04 0.440E+04 -.379E+03 -.436E+02 -.113E+03 0.923E+01 -.700E-03 0.137E-02 -.430E-03
0.138E+03 0.598E+02 0.201E+03 -.455E+03 -.230E+03 -.919E+03 0.261E+02 0.145E+02 0.566E+02 0.750E-03 -.229E-03 -.216E-02
0.583E+02 -.156E+02 0.466E+02 -.605E+02 0.172E+02 -.467E+02 0.408E+01 -.310E+01 0.162E+00 0.215E-02 -.454E-04 -.229E-02
-.236E+02 -.391E+02 -.183E+02 0.320E+02 0.274E+02 0.251E+02 -.108E+02 0.145E+02 -.883E+01 0.558E-03 0.203E-03 -.260E-02
0.672E+01 0.458E+02 -.553E+01 -.138E+02 -.397E+02 0.187E+02 0.622E+01 -.542E+01 -.130E+02 -.805E-03 0.641E-03 -.127E-02
0.429E+02 0.162E+03 0.311E+01 -.168E+04 -.440E+04 0.343E+03 0.480E+02 0.124E+03 -.101E+02 -.591E-03 0.976E-03 -.255E-03
0.133E+03 -.721E+01 0.774E+02 -.140E+03 0.775E+01 -.821E+02 0.390E+01 -.256E+00 0.310E+01 -.358E-02 0.178E-02 0.481E-03
-.592E+02 0.148E+03 -.750E+02 0.543E+02 -.157E+03 0.717E+02 0.510E+01 0.853E+01 0.353E+01 -.118E-02 0.113E-02 0.833E-03
-.239E+02 0.148E+02 -.113E+02 0.400E+02 -.204E+02 0.150E+02 -.161E+02 0.556E+01 -.373E+01 0.331E-02 -.549E-04 0.144E-02
-.112E+03 0.647E+01 -.810E+02 0.118E+03 -.645E+01 0.851E+02 -.404E+01 -.162E+00 -.231E+01 -.118E-02 0.191E-02 0.109E-02
-.893E+02 -.591E+02 -.265E+03 0.389E+03 0.219E+03 0.943E+03 -.857E+01 -.486E+01 -.158E+02 0.561E-03 -.280E-03 -.198E-02
0.417E+01 0.713E+01 0.435E+01 -.423E+01 -.702E+01 -.452E+01 0.842E-01 -.165E+00 0.266E+00 0.861E-03 -.403E-03 0.490E-03
-----------------------------------------------------------------------------------------------
-.938E+01 -.275E+02 -.196E+02 -.173E-12 -.223E-12 0.160E-13 0.937E+01 0.275E+02 0.196E+02 -.987E-02 0.405E-02 -.411E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.73600 7.41664 7.85737 -0.551796 0.205239 -0.437167
-9.06447 -0.32408 23.94969 -0.207053 -1.386286 -0.628840
3.38435 4.90402 3.57183 0.194028 0.336403 -0.162536
2.43716 13.30720 3.60677 -0.024286 0.004990 -0.135524
2.32702 5.99880 10.42454 1.843279 -3.341390 2.496366
2.45292 0.83065 9.82894 -0.762500 0.936555 -0.222078
7.20780 4.82666 12.35736 0.035343 0.039837 -0.148340
2.35278 14.04187 1.92441 0.250676 0.091491 -0.144290
11.22234 3.71455 3.67242 0.047844 0.007834 0.030520
5.44024 15.37462 0.68153 -1.477546 -3.420733 0.320736
5.59602 14.39155 4.78047 0.560253 -0.307302 0.488138
-0.29365 15.47395 7.39473 0.090517 0.120343 0.164501
6.48803 1.63080 4.05043 0.114402 0.020663 -0.011277
2.42770 13.61313 2.73913 -0.018833 -0.011344 0.238310
6.44080 5.07785 1.49363 0.148962 0.472170 -0.052618
12.38857 5.83938 1.78115 0.215226 0.359366 -0.176932
7.08735 9.24483 14.65376 0.004424 -0.021442 0.003837
1.15357 4.62490 6.20459 0.096578 -0.111888 0.026955
6.70069 5.77525 1.30899 -0.156800 -0.479957 0.058935
7.19341 1.84919 4.20133 0.092366 -0.041734 -0.213167
9.26698 6.32276 9.37747 0.325702 -0.566715 0.370118
5.06803 14.64045 4.34408 -0.606485 0.231321 -0.494441
12.73861 6.45116 1.48268 -0.213627 -0.365391 0.182162
14.59360 3.26413 0.66054 0.282247 0.465425 -2.200130
1.78939 4.67725 14.14309 0.121321 0.068162 -0.508622
3.68349 5.52058 3.23180 -0.179516 -0.334927 0.152597
5.66064 12.33234 7.97356 0.167416 1.442268 0.599159
13.95461 9.36216 6.34469 -0.027081 0.054284 -0.092329
6.10364 2.11031 0.54764 1591.252319 4118.480760 -336.370436
14.27211 -11.75386 -16.58419 -291.135962 -155.526568 -660.675489
-0.06415 18.36325 40.13594 1.922760 -1.424193 0.057816
47.92402 -40.02198 26.15156 -2.410184 2.853132 -2.011187
1.75285 1.53948 10.45814 -0.824610 0.731711 0.194203
6.01499 1.88088 0.56638 -1590.041768 -4115.056767 336.119799
4.51730 2.69238 5.59086 -2.660030 0.286220 -1.630163
8.45795 5.80846 8.79363 0.146494 0.267536 0.299009
12.28193 3.35880 3.91178 0.017809 -0.006615 -0.059699
35.52967 2.63991 -8.71794 2.370370 -0.144133 1.800158
14.47910 3.35698 13.88313 290.964339 155.128708 662.679502
-47.03139 56.79191 -12.28875 0.033403 -0.057033 0.092446
-----------------------------------------------------------------------------------
total drift: -0.025425 -0.001194 0.004371
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = 656.7097019553 eV
energy without entropy= 657.1799308321 energy(sigma->0) = 656.86644491
d Force =-0.2693006E+04[-0.541E+04, 0.235E+02] d Energy =-0.7712179E+03-0.192E+04
d Force =-0.3182942E+04[-0.606E+04,-0.308E+03] d Ewald =-0.1322966E+04-0.186E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.194E+07 g(Stress)= 0.000E+00
retain information from N= 3 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 117.3868
eigenvalue spectrum of G is352.0046 0.1537 0.0022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.7460355E+03 (-0.2362896E+03)
number of electron 98.0000004 magnetization
augmentation part 9.2221826 magnetization
free energy = -0.893257900526E+02 energy without entropy= -0.888386557652E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 2) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.7619377E+01 (-0.1660163E+02)
number of electron 98.0000008 magnetization
augmentation part 9.4319787 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.5008
2.5008
free energy = -0.969451671261E+02 energy without entropy= -0.967752145561E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 3) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.2926790E+03 (-0.1910621E+03)
number of electron 97.9999981 magnetization
augmentation part 8.8110595 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5850
2.6931 0.4769
free energy = -0.389624142345E+03 energy without entropy= -0.389554974762E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 4) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1731659E+03 (-0.3594000E+02)
number of electron 98.0000022 magnetization
augmentation part 10.2850013 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1691
2.6505 0.4284 0.4284
free energy = -0.216458256367E+03 energy without entropy= -0.216382329280E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 5) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.6549112E+02 (-0.1078037E+02)
number of electron 97.9999992 magnetization
augmentation part 9.1965545 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9671
2.6225 0.5018 0.5018 0.2422
free energy = -0.150967140755E+03 energy without entropy= -0.150885438633E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 6) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.2636402E+02 (-0.5752626E+01)
number of electron 98.0000018 magnetization
augmentation part 9.9074397 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8600
2.6180 0.5380 0.5380 0.4406 0.1655
free energy = -0.124603124532E+03 energy without entropy= -0.124586230063E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 7) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.4278634E+01 (-0.8268467E+01)
number of electron 97.9999975 magnetization
augmentation part 8.6866212 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7953
2.6012 0.6537 0.6537 0.4090 0.3373 0.1170
free energy = -0.120324490616E+03 energy without entropy= -0.120150112475E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 8) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.9741486E+01 (-0.5132936E+01)
number of electron 98.0000031 magnetization
augmentation part 9.0916861 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7492
2.6024 0.7557 0.7557 0.5774 0.2808 0.1362 0.1362
free energy = -0.110583004615E+03 energy without entropy= -0.110525108459E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 9) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.9107957E+01 (-0.2981848E+01)
number of electron 97.9999951 magnetization
augmentation part 9.0490133 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6811
2.5977 0.7843 0.7843 0.5579 0.3207 0.1564 0.1564 0.0913
free energy = -0.101475047122E+03 energy without entropy= -0.101438588252E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 10) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.2857736E+01 (-0.3118315E+01)
number of electron 98.0000023 magnetization
augmentation part 9.4599159 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6629
2.5904 0.9160 0.9160 0.4856 0.4856 0.1913 0.1913 0.1240 0.0655
free energy = -0.986173110773E+02 energy without entropy= -0.986723156008E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 11) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.5296446E+01 (-0.2503640E+01)
number of electron 97.9999981 magnetization
augmentation part 8.5676657 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6469
2.5621 0.9939 0.9939 0.5786 0.5786 0.2333 0.2333 0.1178 0.1178 0.0597
free energy = -0.933208647103E+02 energy without entropy= -0.931646275351E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 12) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.4722677E+01 (-0.1266785E+01)
number of electron 98.0000004 magnetization
augmentation part 9.4697545 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5944
2.5645 0.9874 0.9874 0.5716 0.5716 0.2420 0.2420 0.1238 0.0936 0.0936
0.0613
free energy = -0.885981875442E+02 energy without entropy= -0.885386859394E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 13) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1229468E+01 (-0.5775627E+00)
number of electron 98.0000005 magnetization
augmentation part 8.9247856 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5801
2.5759 1.0809 1.0809 0.5381 0.5381 0.2590 0.2590 0.1827 0.1827 0.1171
0.0860 0.0611
free energy = -0.873687195179E+02 energy without entropy= -0.872198215337E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 14) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.4430340E+01 (-0.2029905E+01)
number of electron 97.9999971 magnetization
augmentation part 8.8912111 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5408
2.5454 0.8593 0.8593 0.8252 0.4299 0.4299 0.3536 0.1660 0.1660 0.1241
0.1241 0.0865 0.0616
free energy = -0.917990593777E+02 energy without entropy= -0.918029219531E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 15) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.4789979E+01 (-0.1351338E+01)
number of electron 97.9999977 magnetization
augmentation part 8.8754728 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5227
2.5462 0.9226 0.9226 0.8192 0.4655 0.4655 0.3650 0.1752 0.1752 0.1207
0.0984 0.0984 0.0830 0.0608
free energy = -0.870090804004E+02 energy without entropy= -0.868605840078E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 16) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2106869E+01 (-0.3284826E+00)
number of electron 97.9999977 magnetization
augmentation part 8.9698336 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5053
2.5342 0.9678 0.8590 0.8590 0.4294 0.4294 0.3380 0.3380 0.1707 0.1549
0.1549 0.1037 0.1037 0.0613 0.0754
free energy = -0.849022116771E+02 energy without entropy= -0.845178943897E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 17) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2942394E+00 (-0.3448175E+00)
number of electron 97.9999992 magnetization
augmentation part 9.2807952 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4830
2.5350 0.9823 0.8605 0.8605 0.4418 0.4418 0.3617 0.3617 0.1612 0.1612
0.1632 0.1074 0.1074 0.0767 0.0614 0.0432
free energy = -0.846079722692E+02 energy without entropy= -0.843701167479E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 18) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1194895E+00 (-0.1790379E+00)
number of electron 97.9999977 magnetization
augmentation part 9.0656386 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4608
2.5383 0.9669 0.8346 0.8346 0.4351 0.4351 0.3733 0.3733 0.1814 0.1814
0.1632 0.1070 0.1070 0.0614 0.0775 0.0818 0.0818
free energy = -0.844884827380E+02 energy without entropy= -0.842313761935E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 19) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2344826E+00 (-0.4054474E-01)
number of electron 97.9999977 magnetization
augmentation part 8.9385144 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4514
2.5350 1.0059 0.8072 0.8072 0.4324 0.4324 0.3904 0.3904 0.2307 0.2307
0.1745 0.1406 0.1406 0.1033 0.1033 0.0757 0.0614 0.0639
free energy = -0.842540001237E+02 energy without entropy= -0.840686264342E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 20) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.3157493E+00 (-0.9227204E-01)
number of electron 97.9999989 magnetization
augmentation part 9.1796826 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4492
2.5352 0.9847 0.7669 0.7669 0.5619 0.5619 0.4173 0.4173 0.2708 0.2708
0.1897 0.1432 0.1432 0.1100 0.1100 0.0614 0.0732 0.0749 0.0749
free energy = -0.839382508432E+02 energy without entropy= -0.836519322711E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 21) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.3858519E+00 (-0.3833619E-01)
number of electron 97.9999991 magnetization
augmentation part 9.2039768 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5013
2.5223 1.1802 1.1802 1.1072 0.6816 0.6816 0.4934 0.4740 0.2979 0.2979
0.1659 0.1659 0.1376 0.1376 0.1206 0.0948 0.0614 0.0777 0.0777 0.0710
free energy = -0.835523989091E+02 energy without entropy= -0.830521027853E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 22) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1611340E+01 (-0.4696813E+00)
number of electron 98.0000008 magnetization
augmentation part 9.4171104 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5119
2.5198 1.4862 1.2194 1.2194 0.9607 0.5701 0.5701 0.3135 0.3135 0.3137
0.1827 0.1827 0.1438 0.1438 0.1309 0.0969 0.0969 0.0614 0.0767 0.0767
0.0712
free energy = -0.851637385224E+02 energy without entropy= -0.848874030326E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 23) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1844664E+00 (-0.4572309E+00)
number of electron 98.0000023 magnetization
augmentation part 9.5191104 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4950
2.5207 1.4848 1.1816 1.1816 0.9333 0.4838 0.4838 0.4621 0.4621 0.2464
0.2464 0.1508 0.1508 0.1423 0.1423 0.1290 0.1018 0.1018 0.0614 0.0759
0.0759 0.0717
free energy = -0.853482049569E+02 energy without entropy= -0.852102561005E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 24) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1224960E+01 (-0.3537178E+00)
number of electron 98.0000024 magnetization
augmentation part 9.5112868 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4935
2.5172 1.8110 1.0256 1.0256 0.9273 0.5832 0.5832 0.5700 0.2975 0.2975
0.2571 0.2571 0.1658 0.1658 0.1368 0.1368 0.1054 0.1000 0.1000 0.0614
0.0775 0.0775 0.0716
free energy = -0.841232448303E+02 energy without entropy= -0.838202361613E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 25) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.4088204E+00 (-0.2596074E+00)
number of electron 98.0000020 magnetization
augmentation part 9.4504695 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4700
2.5110 1.6780 1.0681 1.0681 0.7729 0.6658 0.5792 0.5792 0.3084 0.3084
0.2499 0.2499 0.1691 0.1691 0.1355 0.1355 0.1039 0.0993 0.0993 0.0614
0.0780 0.0780 0.0714 0.0397
free energy = -0.845320652368E+02 energy without entropy= -0.843913609968E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 26) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1204546E+01 (-0.2266330E+00)
number of electron 98.0000018 magnetization
augmentation part 9.4193362 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4571
2.5123 1.6348 1.0683 1.0683 0.7144 0.7144 0.5808 0.5808 0.2932 0.2932
0.1853 0.2760 0.2167 0.1675 0.1675 0.1363 0.1363 0.1058 0.0994 0.0994
0.0929 0.0614 0.0758 0.0758 0.0721
free energy = -0.833275187848E+02 energy without entropy= -0.830408126151E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 27) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.2102072E-01 (-0.3041435E-02)
number of electron 98.0000017 magnetization
augmentation part 9.4061053 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4764
2.4720 1.9714 1.0775 1.0775 0.6619 0.6619 0.6245 0.6245 0.3953 0.3953
0.3163 0.3163 0.2081 0.2081 0.1826 0.1826 0.1419 0.1419 0.1280 0.1086
0.1086 0.0950 0.0614 0.0765 0.0765 0.0718
free energy = -0.833064980608E+02 energy without entropy= -0.830202611840E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 28) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.2046438E+00 (-0.2411273E+00)
number of electron 98.0000016 magnetization
augmentation part 9.4496304 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4839
2.4724 1.7685 1.2678 1.2678 0.7859 0.7859 0.5671 0.5671 0.4957 0.4957
0.2893 0.2893 0.2597 0.2597 0.1565 0.1565 0.1463 0.1463 0.1442 0.1442
0.1087 0.1087 0.0952 0.0614 0.0766 0.0766 0.0718
free energy = -0.835111418216E+02 energy without entropy= -0.832025177999E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 29) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.4630086E+00 (-0.2547783E+00)
number of electron 98.0000012 magnetization
augmentation part 9.3644227 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4885
2.4908 1.7453 1.2850 1.2850 0.9125 0.9125 0.5996 0.5996 0.5236 0.5236
0.3056 0.3056 0.2541 0.2541 0.1599 0.1599 0.1680 0.1680 0.1427 0.1427
0.1419 0.1087 0.1087 0.0952 0.0614 0.0766 0.0766 0.0718
free energy = -0.830481332096E+02 energy without entropy= -0.827481500366E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 30) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.6713886E-01 (-0.2031292E-01)
number of electron 98.0000008 magnetization
augmentation part 9.3330195 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4902
2.5070 1.8545 1.2156 1.2156 0.9715 0.9715 0.6502 0.6502 0.5424 0.5424
0.3624 0.3624 0.2535 0.2535 0.1712 0.1712 0.1796 0.1796 0.1446 0.1446
0.1369 0.1369 0.1091 0.1091 0.0953 0.0614 0.0766 0.0766 0.0718
free energy = -0.831152720723E+02 energy without entropy= -0.827399289422E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 31) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.9340723E-01 (-0.4426922E-01)
number of electron 98.0000011 magnetization
augmentation part 9.3243738 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4853
2.5408 1.5905 1.2317 1.2317 0.9347 0.9347 0.9582 0.5859 0.5859 0.4735
0.4117 0.4117 0.2638 0.2638 0.2449 0.2449 0.1624 0.1624 0.1446 0.1446
0.1502 0.1502 0.1366 0.1088 0.1088 0.0952 0.0614 0.0766 0.0766 0.0718
free energy = -0.830218648419E+02 energy without entropy= -0.825115274078E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 32) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2247291E-01 (-0.3782088E-01)
number of electron 98.0000011 magnetization
augmentation part 9.3481322 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4955
2.5770 1.6438 1.6438 1.1318 1.1318 0.8443 0.8443 0.6164 0.6164 0.6383
0.3495 0.3495 0.2838 0.2838 0.2641 0.2641 0.1648 0.1648 0.1860 0.1860
0.1447 0.1447 0.1430 0.1430 0.1089 0.1089 0.0953 0.0614 0.0766 0.0766
0.0718
free energy = -0.829993919272E+02 energy without entropy= -0.825558466302E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 33) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.4560677E-01 (-0.2802040E-01)
number of electron 98.0000005 magnetization
augmentation part 9.3045536 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5039
2.5613 1.6989 1.4366 1.2623 1.2623 0.9088 0.6929 0.6929 0.7325 0.7325
0.4562 0.4562 0.2986 0.2986 0.2755 0.2755 0.2089 0.2089 0.1652 0.1652
0.1448 0.1448 0.1529 0.1473 0.1473 0.1089 0.1089 0.0953 0.0614 0.0766
0.0766 0.0718
free energy = -0.830449986938E+02 energy without entropy= -0.824947234743E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 34) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.2373734E+00 (-0.4374580E-01)
number of electron 98.0000008 magnetization
augmentation part 9.3672975 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4973
2.5482 1.6629 1.6629 1.1480 1.1480 0.9946 0.7060 0.7060 0.6518 0.6518
0.4889 0.4889 0.2987 0.2987 0.2646 0.2646 0.2688 0.2405 0.2405 0.1643
0.1643 0.1679 0.1448 0.1448 0.1459 0.1459 0.1089 0.1089 0.0953 0.0614
0.0766 0.0766 0.0718
free energy = -0.832823720960E+02 energy without entropy= -0.828069914700E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 35) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.3275550E+00 (-0.1009645E+00)
number of electron 98.0000004 magnetization
augmentation part 9.2880831 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5237
2.5562 1.8783 1.8783 1.1925 1.1925 0.9440 0.9440 0.9263 0.6180 0.6180
0.5414 0.5414 0.4082 0.3426 0.3426 0.2701 0.2701 0.2473 0.2113 0.2113
0.1646 0.1646 0.1448 0.1448 0.1618 0.1462 0.1462 0.1089 0.1089 0.0953
0.0614 0.0766 0.0766 0.0718
free energy = -0.829548170651E+02 energy without entropy= -0.824687273672E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 36) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1128187E-01 (-0.1748439E-01)
number of electron 98.0000002 magnetization
augmentation part 9.2108394 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5252
2.5715 1.8573 1.8573 1.3124 1.3124 0.9760 0.9760 0.7385 0.6899 0.6899
0.5504 0.5504 0.3754 0.3754 0.3225 0.3225 0.2734 0.2734 0.2457 0.2196
0.2196 0.1645 0.1645 0.1448 0.1448 0.1630 0.1461 0.1461 0.1089 0.1089
0.0953 0.0614 0.0766 0.0766 0.0718
free energy = -0.829660989353E+02 energy without entropy= -0.824626496611E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 37) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.6639928E-03 (-0.7256023E-02)
number of electron 98.0000007 magnetization
augmentation part 9.2995058 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5388
2.6032 2.0582 2.0582 1.2223 1.2223 1.0406 1.0406 0.7243 0.7243 0.5553
0.5553 0.5750 0.5750 0.4243 0.4243 0.3281 0.3281 0.2713 0.2713 0.2837
0.2190 0.2190 0.1645 0.1645 0.1448 0.1448 0.1627 0.1462 0.1462 0.1089
0.1089 0.0953 0.0614 0.0766 0.0766 0.0718
free energy = -0.829654349425E+02 energy without entropy= -0.824852179016E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 38) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.2226501E-01 (-0.9392526E-02)
number of electron 98.0000007 magnetization
augmentation part 9.3312042 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5541
2.6449 2.2397 2.2397 1.1804 1.1804 1.1220 1.1220 0.7809 0.7809 0.6474
0.5753 0.5753 0.5343 0.5343 0.4605 0.3436 0.3115 0.3115 0.2717 0.2717
0.2611 0.2193 0.2193 0.1645 0.1645 0.1448 0.1448 0.1627 0.1462 0.1462
0.1089 0.1089 0.0953 0.0614 0.0766 0.0766 0.0718
free energy = -0.829876999536E+02 energy without entropy= -0.825423311680E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 39) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1679826E-01 (-0.1103690E-01)
number of electron 98.0000002 magnetization
augmentation part 9.2522238 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5629
2.6176 2.3979 2.3979 1.2328 1.2328 1.0593 1.0593 0.8470 0.8470 0.6544
0.5333 0.5333 0.5729 0.5729 0.5675 0.3670 0.3670 0.3106 0.3106 0.2719
0.2719 0.2527 0.2197 0.2197 0.1645 0.1645 0.1448 0.1448 0.1627 0.1462
0.1462 0.1089 0.1089 0.0953 0.0614 0.0766 0.0766 0.0718
free energy = -0.829709016981E+02 energy without entropy= -0.824616486004E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 40) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2458038E-02 (-0.9092524E-03)
number of electron 98.0000004 magnetization
augmentation part 9.2939222 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5875
2.7598 2.7598 2.6128 1.2529 1.2529 0.9403 0.9403 0.9075 0.8821 0.8821
0.6778 0.5397 0.5397 0.6021 0.4817 0.4817 0.4359 0.4359 0.3084 0.3084
0.2719 0.2719 0.2542 0.2196 0.2196 0.1645 0.1645 0.1448 0.1448 0.1627
0.1462 0.1462 0.1089 0.1089 0.0953 0.0614 0.0766 0.0766 0.0718
free energy = -0.829733597364E+02 energy without entropy= -0.824724524994E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 41) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.3517859E-02 (-0.1241166E-02)
number of electron 98.0000004 magnetization
augmentation part 9.3012495 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5945
3.3968 2.3228 2.3228 1.3688 1.2740 1.2740 1.1547 0.9490 0.9490 0.7231
0.7231 0.5451 0.5451 0.5309 0.5309 0.4310 0.4310 0.3866 0.3866 0.3122
0.3122 0.2719 0.2719 0.2532 0.2196 0.2196 0.1645 0.1645 0.1448 0.1448
0.1627 0.1462 0.1462 0.1089 0.1089 0.0953 0.0614 0.0766 0.0766 0.0718
free energy = -0.829698418776E+02 energy without entropy= -0.824836297609E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 42) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1971808E-02 (-0.6083965E-03)
number of electron 98.0000004 magnetization
augmentation part 9.2901219 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6051
3.2571 2.4312 2.4312 1.4021 1.4021 1.4358 0.9545 0.9545 0.9545 0.7801
0.7801 0.5924 0.5924 0.5274 0.5274 0.5479 0.5479 0.3982 0.3982 0.3644
0.3106 0.3106 0.2719 0.2719 0.2539 0.2196 0.2196 0.1645 0.1645 0.1448
0.1448 0.1627 0.1462 0.1462 0.1089 0.1089 0.0953 0.0614 0.0766 0.0766
0.0718
free energy = -0.829718136852E+02 energy without entropy= -0.824700846305E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 43) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.6994173E-02 (-0.7174817E-03)
number of electron 98.0000005 magnetization
augmentation part 9.3111238 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6140
3.4544 2.4458 1.8767 1.8767 1.5093 1.5093 0.9575 0.9575 0.9481 0.8197
0.8197 0.6829 0.6829 0.5356 0.5356 0.5385 0.5385 0.3886 0.3886 0.3948
0.3948 0.3105 0.3105 0.2719 0.2719 0.2538 0.2196 0.2196 0.1645 0.1645
0.1448 0.1448 0.1627 0.1462 0.1462 0.1089 0.1089 0.0953 0.0614 0.0766
0.0766 0.0718
free energy = -0.829788078577E+02 energy without entropy= -0.824881248227E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 44) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.5659096E-02 (-0.9887709E-03)
number of electron 98.0000004 magnetization
augmentation part 9.3027203 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6224
3.4769 2.5080 1.9998 1.9998 1.4906 1.4906 0.9809 0.9809 0.8804 0.8804
0.8180 0.8180 0.7583 0.5416 0.5416 0.5202 0.5202 0.4236 0.4236 0.4062
0.4062 0.3683 0.3109 0.3109 0.2719 0.2719 0.2538 0.2196 0.2196 0.1645
0.1645 0.1448 0.1448 0.1627 0.1462 0.1462 0.1089 0.1089 0.0953 0.0614
0.0766 0.0766 0.0718
free energy = -0.829731487613E+02 energy without entropy= -0.824770582539E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 45) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.8566656E-03 (-0.3601495E-03)
number of electron 98.0000005 magnetization
augmentation part 9.3041920 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6553
4.3639 2.5242 2.0799 2.0799 1.5214 1.5214 0.9596 0.9596 0.9740 0.9740
0.8950 0.7727 0.7727 0.5781 0.5781 0.5327 0.5327 0.5508 0.5508 0.3938
0.3938 0.3959 0.3959 0.3109 0.3109 0.2719 0.2719 0.2538 0.2196 0.2196
0.1645 0.1645 0.1448 0.1448 0.1627 0.1462 0.1462 0.1089 0.1089 0.0953
0.0614 0.0766 0.0766 0.0718
free energy = -0.829722920958E+02 energy without entropy= -0.824681635583E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 46) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1319698E-02 (-0.2071969E-03)
number of electron 98.0000005 magnetization
augmentation part 9.2913845 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6468
4.5828 2.1974 2.1974 1.8714 1.8714 1.1119 1.1119 1.0848 0.7794 0.7794
0.6666 0.6666 0.6305 0.5203 0.5203 0.4263 0.4263 0.4735 0.3574 0.3574
0.3599 0.2423 0.2423 0.2817 0.2817 0.2826 0.2792 0.1434 0.1434 0.0237
0.0405 0.1546 0.1093 0.1093 0.1366 0.1130 0.0773 0.0773 0.0709 0.0717
free energy = -0.829736117941E+02 energy without entropy= -0.824668856185E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 47) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.4957863E-03 (-0.2235777E-03)
number of electron 98.0000005 magnetization
augmentation part 9.2979863 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6671
4.9947 2.3282 2.3282 1.9148 1.9148 1.2529 1.1148 1.1148 0.7764 0.7764
0.6592 0.6592 0.6371 0.5190 0.5190 0.4392 0.4392 0.4882 0.4882 0.3690
0.3690 0.3602 0.2801 0.2801 0.3198 0.2423 0.2423 0.2635 0.1427 0.1427
0.0263 0.1553 0.0405 0.1231 0.1231 0.1059 0.1059 0.0743 0.0743 0.0752
0.0709
free energy = -0.829731160078E+02 energy without entropy= -0.824704155608E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 48) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.3483350E-03 (-0.1938006E-03)
number of electron 98.0000005 magnetization
augmentation part 9.3026916 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7000
5.7703 2.5698 2.5698 2.1988 1.4023 1.4023 1.1182 1.1182 1.0663 0.7769
0.7769 0.6549 0.6549 0.5922 0.4420 0.4420 0.4866 0.4866 0.4304 0.4304
0.3579 0.3579 0.3464 0.3464 0.2917 0.2917 0.2415 0.2415 0.2698 0.1434
0.1434 0.0288 0.1481 0.1481 0.0402 0.1027 0.1027 0.1131 0.0739 0.0739
0.0766 0.0709
free energy = -0.829734643429E+02 energy without entropy= -0.824721310478E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 49) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.1657998E-03 (-0.6376978E-04)
number of electron 98.0000005 magnetization
augmentation part 9.2993672 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7219
6.2129 2.6094 2.6094 1.9861 1.5378 1.5378 1.3078 1.1200 1.1200 0.7792
0.7792 0.6708 0.6708 0.6189 0.6189 0.5950 0.4492 0.4492 0.4949 0.4949
0.3626 0.3626 0.3663 0.3663 0.3587 0.2812 0.2812 0.2483 0.2483 0.2519
0.1433 0.1433 0.0294 0.0402 0.1499 0.1030 0.1030 0.1295 0.1173 0.0714
0.0714 0.0800 0.0709
free energy = -0.829736301426E+02 energy without entropy= -0.824683847199E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 50) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.6617258E-04 (-0.2250866E-04)
number of electron 98.0000005 magnetization
augmentation part 9.2994124 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7356
6.4333 2.6379 2.6379 1.9417 1.8268 1.8268 1.1173 1.1173 0.9435 0.9435
0.8151 0.8151 0.6229 0.6229 0.6524 0.6524 0.4392 0.4392 0.4994 0.4994
0.5457 0.3914 0.3914 0.3554 0.3554 0.2904 0.2904 0.2383 0.2383 0.2673
0.2673 0.1427 0.1427 0.0218 0.0395 0.1355 0.1355 0.1283 0.1027 0.1027
0.0765 0.0765 0.0756 0.0709
free energy = -0.829736963152E+02 energy without entropy= -0.824699433304E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 51) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.4356150E-04 (-0.2543555E-04)
number of electron 98.0000005 magnetization
augmentation part 9.2983611 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7387
6.2621 2.6831 2.6831 2.1000 1.4922 1.4922 1.2519 0.7707 0.7707 0.8131
0.8131 0.8144 0.8144 0.5231 0.5231 0.4276 0.4276 0.5132 0.5132 0.5123
0.5044 0.5044 0.3857 0.3332 0.2141 0.2141 0.1649 0.1105 0.1105 0.0206
0.1236 0.1236 0.0332 0.0519 0.0519 0.0480 0.1042 0.1042 0.0631 0.0792
free energy = -0.829737398767E+02 energy without entropy= -0.824677118299E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 52) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.1062449E-03 (-0.1788310E-04)
number of electron 98.0000005 magnetization
augmentation part 9.2983474 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7699
6.7782 2.6824 2.6824 2.1051 2.1051 1.4840 1.4840 0.8511 0.8511 0.7894
0.7894 0.6645 0.6645 0.5880 0.5880 0.6531 0.4504 0.4504 0.5586 0.5586
0.4876 0.4876 0.4743 0.3825 0.3396 0.2240 0.2240 0.1673 0.1058 0.1058
0.1234 0.1234 0.0211 0.0981 0.0981 0.0317 0.0500 0.0500 0.0493 0.0635
0.0792
free energy = -0.829738461216E+02 energy without entropy= -0.824686223596E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 53) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.1231416E-03 (-0.3235400E-05)
number of electron 98.0000005 magnetization
augmentation part 9.2982286 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7990
7.2242 2.6477 2.6477 2.5321 2.5321 1.3998 1.3998 0.8423 0.8423 0.8296
0.8296 0.8623 0.8623 0.7626 0.7626 0.5038 0.5038 0.4210 0.4210 0.5128
0.5128 0.4742 0.4455 0.4455 0.3796 0.3361 0.2191 0.2191 0.1873 0.1159
0.1159 0.0206 0.1209 0.1209 0.0331 0.0463 0.0510 0.0510 0.0913 0.0913
0.0631 0.0791
free energy = -0.829739692631E+02 energy without entropy= -0.824684994130E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 54) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) :-0.2946672E-04 (-0.7120410E-06)
number of electron 98.0000005 magnetization
augmentation part 9.2981262 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8133
7.3575 2.5985 2.5985 2.8566 2.5468 1.4414 1.4414 0.8510 0.8510 1.0264
1.0264 0.7372 0.7372 0.7869 0.7869 0.6398 0.5141 0.5141 0.4223 0.4223
0.5348 0.5348 0.4637 0.4637 0.4763 0.3875 0.3426 0.2193 0.2193 0.1734
0.1145 0.1145 0.0208 0.0320 0.0504 0.0504 0.0470 0.0634 0.0783 0.1027
0.1027 0.1072 0.1159
free energy = -0.829739987299E+02 energy without entropy= -0.824685380156E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 55) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.2992407E-04 (-0.4494959E-05)
number of electron 98.0000005 magnetization
augmentation part 9.2981395 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8474
7.6676 3.0173 3.0173 2.4953 2.4953 2.0903 1.2883 1.2883 0.8128 0.8128
0.9241 0.9241 0.8015 0.8015 0.7764 0.7764 0.6805 0.4209 0.4209 0.4789
0.4789 0.5301 0.5301 0.4766 0.4500 0.4500 0.3910 0.3331 0.2285 0.2285
0.1952 0.1198 0.1198 0.0187 0.0317 0.0423 0.0423 0.0496 0.1214 0.1214
0.0620 0.0825 0.0952 0.0952
free energy = -0.829740286539E+02 energy without entropy= -0.824690243117E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 56) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.3739337E-05 (-0.1493774E-05)
number of electron 98.0000005 magnetization
augmentation part 9.2981395 magnetization
free energy = -0.829740323933E+02 energy without entropy= -0.824685088530E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201 0.7089 0.6991
(the norm of the test charge is 1.0000)
1-112.1873 2 -80.0255 3 -40.5990 4 -42.7694 5 -41.5665
6 -42.7313 7 -41.6532 8 -42.7845 9 -43.0856 10 -45.0225
11 -40.9874 12 -41.4315 13 -40.3896 14 -43.0423 15 -40.4466
16 -41.4401 17 -41.2393 18 -41.5425 19 -40.4277 20 -40.3387
21 -42.6194 22 -40.9930 23 -41.4430 24 -42.9104 25 -41.6290
26 -40.5980 27 -42.2751 28 -41.1783 29 -74.1201 30 -76.9656
31 -75.1429 32 -74.6801 33 -61.8201 34 -60.6496 35 -58.3372
36 -59.6795 37 -61.7576 38 -58.4075 39 -64.8521 40 -62.5381
E-fermi : -5.5665 XC(G=0): -2.3302 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.7137 2.00000
2 -26.6856 2.00000
3 -26.5683 2.00000
4 -26.5081 2.00000
5 -26.4084 2.00000
6 -23.8590 2.00000
7 -20.6075 2.00000
8 -20.2428 2.00000
9 -17.7613 2.00000
10 -17.4299 2.00000
11 -17.2179 2.00000
12 -16.0898 2.00000
13 -16.0734 2.00000
14 -15.5766 2.00000
15 -15.3537 2.00000
16 -14.0343 2.00000
17 -12.8314 2.00000
18 -12.7567 2.00000
19 -12.7480 2.00000
20 -10.9024 2.00000
21 -10.1917 2.00000
22 -10.0093 2.00000
23 -9.8526 2.00000
24 -9.5006 2.00000
25 -9.3390 2.00000
26 -9.0460 2.00000
27 -8.8433 2.00000
28 -8.1008 2.00000
29 -7.8550 2.00000
30 -7.8280 2.00000
31 -7.7060 2.00000
32 -7.6428 2.00000
33 -7.3280 2.00000
34 -7.3033 2.00000
35 -6.8294 2.00000
36 -6.5838 2.00000
37 -5.9988 2.00917
38 -5.8925 2.04336
39 -5.8246 2.06971
40 -5.8078 2.07081
41 -5.7602 2.04305
42 -5.7394 2.00940
43 -5.6565 1.68294
44 -5.6421 1.59188
45 -5.6304 1.51124
46 -5.6089 1.34991
47 -5.6017 1.29247
48 -5.5753 1.07415
49 -5.5620 0.96190
50 -5.5441 0.81183
51 -5.5236 0.64553
52 -5.5223 0.63542
53 -5.5191 0.61083
54 -5.5017 0.48213
55 -5.4859 0.37525
56 -5.4832 0.35812
57 -5.4652 0.25245
58 -5.4346 0.11000
59 -5.4190 0.05532
60 -5.3887 -0.01897
61 -5.3840 -0.02696
62 -5.0265 -0.00090
63 -4.4965 -0.00000
64 -3.4549 -0.00000
65 -3.4277 -0.00000
66 -2.7015 -0.00000
67 -2.4545 -0.00000
68 -2.4395 -0.00000
69 -0.8815 -0.00000
70 -0.4554 -0.00000
71 -0.3734 -0.00000
72 -0.1958 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
-26.019 -0.010 0.085 -0.079 -0.002 8.102 0.005 -0.041
-0.010 -25.972 -0.049 -0.069 0.081 0.005 8.079 0.024
0.085 -0.049 -26.020 -0.001 0.063 -0.041 0.024 8.102
-0.079 -0.069 -0.001 -26.076 -0.001 0.038 0.033 0.001
-0.002 0.081 0.063 -0.001 -26.013 0.001 -0.039 -0.030
8.102 0.005 -0.041 0.038 0.001 2.176 -0.000 0.016
0.005 8.079 0.024 0.033 -0.039 -0.000 2.185 -0.009
-0.041 0.024 8.102 0.001 -0.030 0.016 -0.009 2.175
0.038 0.033 0.001 8.129 0.001 -0.015 -0.014 -0.000
0.001 -0.039 -0.030 0.001 8.099 0.000 0.015 0.011
-0.004 -0.004 -0.001 0.001 -0.003 0.013 0.016 0.001
0.014 0.016 0.001 -0.001 0.010 -0.025 -0.028 -0.001
-0.002 -0.002 0.000 -0.000 0.001 0.007 0.008 0.005
-0.000 -0.000 -0.002 -0.002 -0.000 -0.001 -0.010 0.006
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-0.003 -0.002 0.001 -0.000 0.001 0.011 0.013 0.009
-0.000 -0.001 -0.003 -0.004 -0.000 -0.002 -0.017 0.010
-0.001 -0.000 0.002 -0.003 -0.004 -0.016 -0.002 -0.005
total augmentation occupancy for first ion, spin component: 1
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0.002 2.003 0.001 -0.001 0.001 0.008 0.013 0.001 -0.005 0.007 -0.012 -0.014 0.083 -0.019 -0.028 -0.042
0.000 0.001 2.001 0.000 -0.000 0.003 0.001 0.004 -0.000 0.002 -0.002 -0.002 0.007 -0.007 -0.020 -0.002
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0.001 0.001 -0.000 -0.000 2.002 0.005 0.007 0.002 -0.001 0.008 -0.007 -0.010 0.034 -0.036 -0.015 -0.015
0.009 0.008 0.003 -0.004 0.005 0.024 0.017 0.012 -0.012 0.012 -0.031 -0.009 0.189 -0.059 -0.146 -0.051
0.008 0.013 0.001 -0.005 0.007 0.017 0.035 0.002 -0.012 0.024 -0.040 -0.012 0.248 -0.201 -0.060 -0.068
0.003 0.001 0.004 -0.000 0.002 0.012 0.002 0.014 0.001 0.012 -0.011 -0.003 0.118 0.046 -0.060 -0.027
-0.004 -0.005 -0.000 0.005 -0.001 -0.012 -0.012 0.001 0.011 0.001 0.029 0.005 -0.062 0.083 0.083 0.021
0.005 0.007 0.002 -0.001 0.008 0.012 0.024 0.012 0.001 0.032 -0.022 -0.009 0.253 -0.086 -0.010 -0.062
-0.010 -0.012 -0.002 0.004 -0.007 -0.031 -0.040 -0.011 0.029 -0.022 2.001 0.015 -0.150 0.140 0.138 0.132
-0.012 -0.014 -0.002 0.002 -0.010 -0.009 -0.012 -0.003 0.005 -0.009 0.015 0.005 -0.099 0.053 0.040 0.030
0.073 0.083 0.007 -0.029 0.034 0.189 0.248 0.118 -0.062 0.253 -0.150 -0.099 2.527 -0.988 -0.785 -0.638
-0.027 -0.019 -0.007 0.026 -0.036 -0.059 -0.201 0.046 0.083 -0.086 0.140 0.053 -0.988 1.437 0.219 0.281
0.004 -0.028 -0.020 0.012 -0.015 -0.146 -0.060 -0.060 0.083 -0.010 0.138 0.040 -0.785 0.219 1.058 0.205
-0.037 -0.042 -0.002 0.013 -0.015 -0.051 -0.068 -0.027 0.021 -0.062 0.132 0.030 -0.638 0.281 0.205 0.183
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-0.008 0.013 0.010 -0.005 0.007 0.031 0.024 0.009 -0.021 0.008 -0.079 -0.013 0.203 -0.116 -0.194 -0.069
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 6.83128 -476.99458 645.39244 35.68248 -107.78304 182.94210
Hartree 1436.85810 896.55047 1918.71217 1.50346 -87.94122 -42.47928
E(xc) -359.95863 -359.28510 -359.52378 -0.04366 -0.73746 0.97852
Local -2499.88996 -1498.39242 -3518.10887 3.45542 225.93708 -44.96102
n-local -43.79666 -34.59084 -42.87613 -3.71202 -6.27715 0.29833
augment 189.57403 188.24999 187.03210 -0.05349 -0.44721 -1.74855
Kinetic 1276.13774 1247.75758 1280.27813 -24.62429 14.62573 -29.01780
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 17.8637575 -24.5970438 123.0139160 12.2079052 37.3767365 66.0122852
in kB 8.4802688 -11.6766892 58.3970689 5.7953271 17.7434548 31.3372998
external PRESSURE = 18.4002162 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.486E+02 -.243E+03 0.103E+03 -.494E+02 0.249E+03 -.105E+03 0.240E+00 -.546E+01 0.140E+01 0.252E-02 0.296E-02 0.105E-02
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0.137E+03 -.704E+01 0.809E+02 -.145E+03 0.771E+01 -.860E+02 0.321E+01 -.288E+00 0.233E+01 -.345E-02 -.393E-03 -.563E-02
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-.243E+02 0.151E+02 -.116E+02 0.401E+02 -.205E+02 0.150E+02 -.159E+02 0.546E+01 -.345E+01 -.455E-03 -.113E-02 -.122E-02
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-.979E+02 -.650E+02 -.276E+03 0.192E+03 0.116E+03 0.487E+03 0.301E+01 0.109E+01 0.118E+02 0.418E-03 0.435E-03 0.379E-02
0.419E+01 0.700E+01 0.437E+01 -.424E+01 -.689E+01 -.454E+01 0.824E-01 -.161E+00 0.259E+00 -.106E-03 -.933E-03 -.939E-03
-----------------------------------------------------------------------------------------------
-.209E+01 0.174E+01 -.312E+02 0.204E-13 0.675E-13 -.187E-13 0.208E+01 -.175E+01 0.312E+02 0.128E-01 0.149E-02 0.595E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.73600 7.41664 7.85737 -0.568009 0.232707 -0.467407
-9.06307 -0.31626 23.95355 -0.213123 -1.369327 -0.625488
3.38434 4.90428 3.57147 0.180230 0.334580 -0.157221
2.43700 13.30756 3.60673 0.015750 -0.041228 0.007703
2.33197 5.99141 10.42909 1.821692 -3.290886 2.473888
2.45727 0.82516 9.83150 -0.716560 0.881697 -0.235219
7.20747 4.82605 12.35913 0.043109 0.080920 -0.234516
2.35257 14.04214 1.92464 0.027708 -0.025052 -0.034167
11.22245 3.71446 3.67220 0.083007 -0.024585 0.071440
5.43999 15.37413 0.68157 -0.812548 -2.161847 0.160916
5.59696 14.39152 4.78111 0.496631 -0.282095 0.427964
-0.29449 15.47297 7.39333 0.096311 0.130446 0.169250
6.48730 1.63064 4.05063 0.175619 0.053252 0.002797
2.42810 13.61244 2.73879 -0.043878 0.074770 0.044750
6.44081 5.07813 1.49369 0.168188 0.435022 -0.121756
12.38880 5.83974 1.78099 0.190476 0.336840 -0.166200
7.08734 9.24491 14.65377 0.000923 -0.009413 -0.001501
1.15285 4.62576 6.20434 0.084237 -0.108182 0.034526
6.70061 5.77451 1.30885 -0.161162 -0.373574 0.134626
7.19242 1.84949 4.20231 0.031627 -0.066256 -0.137538
9.26368 6.32707 9.37395 0.338643 -0.568651 0.383465
5.06748 14.64113 4.34344 -0.544190 0.205941 -0.425897
12.73837 6.45089 1.48280 -0.189242 -0.350022 0.171957
14.59301 3.25926 0.67902 0.182660 0.664788 -4.604732
1.79610 4.68015 14.14692 0.119497 0.087469 -0.642191
3.68345 5.52029 3.23220 -0.173085 -0.330684 0.153396
5.65965 12.32411 7.97012 0.163676 1.415235 0.585597
13.95481 9.36176 6.34538 -0.025789 0.053089 -0.090381
6.31476 2.65690 0.50313 -4.868044 -12.623175 1.004818
14.22703 -11.77721 -16.68196 -96.726524 -52.689150 -217.945214
-0.07480 18.37005 40.13399 1.845778 -1.334745 0.029991
47.92278 -40.01139 26.14506 -2.397848 2.819683 -1.995781
1.75672 1.53623 10.45563 -0.767385 0.692021 0.208131
5.80401 1.33505 0.61107 5.690988 14.746470 -1.199781
4.52818 2.69104 5.59644 -4.452323 0.377328 -2.807852
8.45717 5.80700 8.79139 0.142381 0.228608 0.329758
12.28152 3.35890 3.91239 -0.065844 0.028039 -0.095868
35.52119 2.64030 -8.72553 4.158373 -0.254713 3.028955
14.51711 3.38170 13.96417 96.637649 52.080232 222.475096
-47.03163 56.79233 -12.28942 0.030403 -0.055554 0.089686
-----------------------------------------------------------------------------------
total drift: 0.000906 -0.003382 -0.001013
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -82.9740323933 eV
energy without entropy= -82.4685088530 energy(sigma->0) = -82.80552455
d Force = 0.2690471E+04[ 0.324E+02, 0.535E+04] d Energy = 0.7396837E+03 0.195E+04
d Force = 0.3006131E+04[ 0.246E+03, 0.577E+04] d Ewald = 0.1101035E+04 0.191E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.587E+04 g(Stress)= 0.000E+00
retain information from N= 4 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 245.7592
eigenvalue spectrum of G is633.7621349.1189 0.1536 0.0023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.4884284E+02 (-0.9043825E+02)
number of electron 98.0000004 magnetization
augmentation part 8.9687534 magnetization
free energy = -0.131816870359E+03 energy without entropy= -0.131215358194E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 2) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2309071E+02 (-0.3086231E+02)
number of electron 97.9999997 magnetization
augmentation part 8.0629168 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3781
0.3781
free energy = -0.154907580654E+03 energy without entropy= -0.154898082831E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 3) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.6455216E+01 (-0.1631095E+02)
number of electron 98.0000019 magnetization
augmentation part 10.0445176 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3245
0.4125 0.2364
free energy = -0.148452364987E+03 energy without entropy= -0.148450469360E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 4) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1344774E+02 (-0.1922896E+02)
number of electron 98.0000045 magnetization
augmentation part 9.4739275 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2770
0.4203 0.2053 0.2053
free energy = -0.135004621549E+03 energy without entropy= -0.135056590683E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 5) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.9714395E+01 (-0.6681552E+01)
number of electron 98.0000006 magnetization
augmentation part 9.7181126 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2691
0.4610 0.2465 0.2465 0.1223
free energy = -0.125290226848E+03 energy without entropy= -0.125172487767E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 6) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.3228694E+01 (-0.1280989E+01)
number of electron 98.0000039 magnetization
augmentation part 8.9804156 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2770
0.3938 0.3938 0.3728 0.1463 0.0780
free energy = -0.122061533151E+03 energy without entropy= -0.121888485794E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 7) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.5647167E+00 (-0.6162731E+00)
number of electron 97.9999968 magnetization
augmentation part 8.6770035 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2856
0.5788 0.5788 0.2518 0.1330 0.1046 0.0665
free energy = -0.121496816449E+03 energy without entropy= -0.121574459730E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 8) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.6945585E+00 (-0.1226243E+01)
number of electron 98.0000032 magnetization
augmentation part 8.9813312 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3064
0.6947 0.6947 0.2367 0.2367 0.1382 0.0863 0.0574
free energy = -0.120802257957E+03 energy without entropy= -0.120739085803E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 9) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.7709732E+00 (-0.3554311E+00)
number of electron 98.0000006 magnetization
augmentation part 8.7837112 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3024
0.7269 0.7269 0.2848 0.2848 0.1305 0.1305 0.0802 0.0545
free energy = -0.120031284802E+03 energy without entropy= -0.119749240121E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 10) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1237873E+00 (-0.7052696E+00)
number of electron 98.0000011 magnetization
augmentation part 9.0659068 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3183
0.8332 0.8332 0.2917 0.2917 0.2611 0.1153 0.1153 0.0689 0.0541
free energy = -0.119907497465E+03 energy without entropy= -0.119897701478E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 11) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.1653829E+00 (-0.1355494E+01)
number of electron 98.0000029 magnetization
augmentation part 9.1537159 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3464
1.0002 1.0002 0.4547 0.2724 0.2724 0.1278 0.1278 0.0908 0.0637 0.0542
free energy = -0.119742114593E+03 energy without entropy= -0.119697493768E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 12) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2699664E+00 (-0.5529192E+00)
number of electron 98.0000014 magnetization
augmentation part 9.2792446 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3526
1.0993 1.0993 0.4900 0.2818 0.2818 0.1993 0.1138 0.1138 0.0852 0.0552
0.0594
free energy = -0.119472148176E+03 energy without entropy= -0.119548224622E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 13) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1887284E+00 (-0.4977322E+00)
number of electron 97.9999982 magnetization
augmentation part 8.8117532 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3849
1.3047 1.3047 0.5723 0.3262 0.2857 0.2857 0.1428 0.1027 0.1027 0.0790
0.0582 0.0541
free energy = -0.119283419791E+03 energy without entropy= -0.119106930670E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 14) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2808433E+00 (-0.5814440E+00)
number of electron 97.9999988 magnetization
augmentation part 8.6931818 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4035
2.0483 0.9682 0.5058 0.4734 0.2756 0.2756 0.1898 0.1243 0.0982 0.0982
0.0755 0.0578 0.0541
free energy = -0.119564263110E+03 energy without entropy= -0.119359714376E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 15) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.7688968E+00 (-0.4914996E+00)
number of electron 98.0000006 magnetization
augmentation part 8.8702495 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3979
2.2377 0.8919 0.5456 0.4510 0.3084 0.2684 0.2684 0.1149 0.1149 0.0870
0.0852 0.0852 0.0542 0.0576
free energy = -0.118795366339E+03 energy without entropy= -0.118445928928E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 16) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1208123E+00 (-0.4663028E+00)
number of electron 97.9999990 magnetization
augmentation part 8.5878436 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3834
2.3387 0.8819 0.5113 0.5113 0.2899 0.2899 0.2501 0.1241 0.1108 0.0933
0.0933 0.0823 0.0633 0.0543 0.0568
free energy = -0.118674554087E+03 energy without entropy= -0.118341745948E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 17) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.3868812E+00 (-0.3212966E+00)
number of electron 98.0000026 magnetization
augmentation part 9.1802848 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3750
2.3395 0.8527 0.4890 0.4890 0.4785 0.2627 0.2627 0.1391 0.1391 0.1070
0.1070 0.0860 0.0685 0.0685 0.0546 0.0566
free energy = -0.118287672883E+03 energy without entropy= -0.117947769678E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 18) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.7458655E-01 (-0.9705353E-01)
number of electron 98.0000019 magnetization
augmentation part 9.1455442 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3948
2.3115 0.9050 0.9050 0.5493 0.5493 0.2680 0.2680 0.1952 0.1448 0.1051
0.1051 0.0820 0.0784 0.0738 0.0551 0.0551 0.0601
free energy = -0.118213086335E+03 energy without entropy= -0.117890777466E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 19) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1587469E+00 (-0.1236873E+00)
number of electron 97.9999990 magnetization
augmentation part 8.5710997 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3844
2.3667 0.8658 0.7080 0.7080 0.4203 0.4203 0.2577 0.2577 0.1752 0.1242
0.1057 0.1057 0.0919 0.0754 0.0544 0.0569 0.0629 0.0629
free energy = -0.118371833231E+03 energy without entropy= -0.118068985109E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 20) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1882487E+00 (-0.2484375E+00)
number of electron 98.0000015 magnetization
augmentation part 9.1265621 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3733
2.3716 0.9025 0.7150 0.7150 0.4370 0.4370 0.2594 0.2594 0.1861 0.1293
0.1047 0.1047 0.0918 0.0799 0.0542 0.0629 0.0629 0.0576 0.0621
free energy = -0.118183584494E+03 energy without entropy= -0.117868577022E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 21) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2043322E-01 (-0.2471178E-01)
number of electron 98.0000019 magnetization
augmentation part 9.1547640 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4123
2.3814 1.1813 1.1813 0.5050 0.5050 0.4961 0.4961 0.2607 0.2607 0.1713
0.1213 0.1056 0.1056 0.0926 0.0778 0.0706 0.0543 0.0571 0.0612 0.0612
free energy = -0.118204017718E+03 energy without entropy= -0.117870881718E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 22) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.8235353E-01 (-0.3169658E-01)
number of electron 98.0000006 magnetization
augmentation part 8.8809554 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4166
2.3612 1.5077 1.1383 0.5489 0.5489 0.4914 0.4914 0.2613 0.2613 0.1861
0.1494 0.1143 0.1063 0.1063 0.0928 0.0776 0.0703 0.0543 0.0571 0.0614
0.0614
free energy = -0.118121664190E+03 energy without entropy= -0.117678547372E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 23) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2481751E-01 (-0.2980633E-02)
number of electron 98.0000007 magnetization
augmentation part 8.8863810 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4192
2.2987 1.8509 1.0185 0.6111 0.6111 0.4604 0.4604 0.2987 0.2640 0.2640
0.1708 0.1138 0.1138 0.1057 0.1057 0.0929 0.0774 0.0706 0.0543 0.0571
0.0613 0.0613
free energy = -0.118146481703E+03 energy without entropy= -0.117689705155E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 24) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1483209E-01 (-0.1031378E-01)
number of electron 98.0000014 magnetization
augmentation part 9.0074516 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4191
2.1672 2.1672 0.9577 0.6329 0.6329 0.5497 0.3671 0.3671 0.2634 0.2634
0.2261 0.1625 0.1193 0.1059 0.1059 0.0928 0.0543 0.0571 0.0613 0.0613
0.0701 0.0774 0.0755
free energy = -0.118131649611E+03 energy without entropy= -0.117691529747E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 25) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.5045349E-02 (-0.1981780E-02)
number of electron 98.0000013 magnetization
augmentation part 9.0081240 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4219
2.2714 1.9509 0.7769 0.7769 0.6614 0.6614 0.4694 0.4694 0.3711 0.2637
0.2637 0.1735 0.1322 0.1203 0.1059 0.1059 0.0930 0.0543 0.0571 0.0613
0.0613 0.0706 0.0776 0.0761
free energy = -0.118136694960E+03 energy without entropy= -0.117694436832E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 26) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1056868E-01 (-0.4572896E-02)
number of electron 98.0000012 magnetization
augmentation part 9.0279033 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4406
2.2753 2.2753 0.9130 0.7736 0.7736 0.5275 0.5275 0.5282 0.3537 0.3537
0.2635 0.2635 0.1739 0.1297 0.1204 0.1059 0.1059 0.0930 0.0543 0.0571
0.0613 0.0613 0.0706 0.0775 0.0753
free energy = -0.118126126281E+03 energy without entropy= -0.117654318934E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 27) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1464669E-02 (-0.1547900E-02)
number of electron 98.0000010 magnetization
augmentation part 8.9737256 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4401
2.4131 2.1581 1.0196 0.7461 0.7461 0.5529 0.5529 0.4728 0.4728 0.2993
0.2993 0.2637 0.2637 0.1727 0.1264 0.1210 0.1059 0.1059 0.0930 0.0543
0.0571 0.0613 0.0613 0.0775 0.0706 0.0753
free energy = -0.118127590950E+03 energy without entropy= -0.117634054003E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 28) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2990599E-02 (-0.1451632E-03)
number of electron 98.0000009 magnetization
augmentation part 8.9690070 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4697
2.3785 2.3609 1.0091 0.9427 0.9427 0.6790 0.6790 0.4863 0.4863 0.3719
0.3719 0.2634 0.2634 0.2635 0.1731 0.1272 0.1209 0.1059 0.1059 0.0930
0.0543 0.0571 0.0613 0.0613 0.0775 0.0706 0.0753
free energy = -0.118130581550E+03 energy without entropy= -0.117640254300E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 29) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1399125E-02 (-0.3454274E-03)
number of electron 98.0000011 magnetization
augmentation part 8.9958723 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4830
2.5114 2.5114 1.0363 1.0363 0.7665 0.7665 0.8210 0.4981 0.4981 0.3785
0.3743 0.3743 0.2634 0.2634 0.2402 0.1731 0.1272 0.1209 0.1059 0.1059
0.0930 0.0543 0.0571 0.0613 0.0613 0.0775 0.0706 0.0753
free energy = -0.118131980675E+03 energy without entropy= -0.117651132280E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 30) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.2309765E-03 (-0.1921115E-03)
number of electron 98.0000010 magnetization
augmentation part 8.9738728 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4988
2.8274 2.4872 1.1370 1.1370 0.9318 0.7068 0.7068 0.5315 0.5315 0.4489
0.4489 0.3141 0.3141 0.2635 0.2635 0.2322 0.1731 0.1272 0.1209 0.1059
0.1059 0.0930 0.0543 0.0571 0.0613 0.0613 0.0775 0.0706 0.0753
free energy = -0.118131749699E+03 energy without entropy= -0.117643687814E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 31) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1368030E-02 (-0.1260921E-03)
number of electron 98.0000009 magnetization
augmentation part 8.9581190 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5332
3.1777 2.4559 1.4465 1.2003 0.9987 0.7955 0.7955 0.5780 0.5780 0.4843
0.4843 0.3715 0.3715 0.3120 0.2634 0.2634 0.2368 0.1731 0.1272 0.1209
0.1059 0.1059 0.0930 0.0543 0.0571 0.0613 0.0613 0.0706 0.0775 0.0753
free energy = -0.118133117729E+03 energy without entropy= -0.117639362665E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 32) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.3985790E-03 (-0.9057935E-04)
number of electron 98.0000010 magnetization
augmentation part 8.9714649 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5670
3.5697 2.4505 1.8644 1.0948 0.9551 0.9551 0.7788 0.7788 0.5485 0.5485
0.5038 0.5038 0.3841 0.3841 0.2634 0.2634 0.3097 0.2367 0.1731 0.1272
0.1209 0.1059 0.1059 0.0930 0.0543 0.0571 0.0613 0.0613 0.0706 0.0775
0.0753
free energy = -0.118132719150E+03 energy without entropy= -0.117642962251E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 33) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1053272E-02 (-0.3810386E-04)
number of electron 98.0000010 magnetization
augmentation part 8.9785562 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5810
3.7611 2.4725 1.9417 1.1818 1.0677 1.0677 0.7786 0.7786 0.5583 0.5583
0.4967 0.4967 0.3981 0.3981 0.3852 0.2634 0.2634 0.3030 0.2363 0.1731
0.1272 0.1209 0.1059 0.1059 0.0930 0.0543 0.0571 0.0613 0.0613 0.0706
0.0775 0.0753
free energy = -0.118133772422E+03 energy without entropy= -0.117648959993E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 34) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.2389579E-03 (-0.1119009E-04)
number of electron 98.0000010 magnetization
augmentation part 8.9787470 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6148
4.0038 2.5127 1.9752 1.9752 0.9138 0.9138 0.8900 0.7920 0.7920 0.5604
0.5604 0.5015 0.5015 0.3804 0.3804 0.3845 0.2634 0.2634 0.3055 0.2364
0.1731 0.1272 0.1209 0.1059 0.1059 0.0930 0.0543 0.0571 0.0613 0.0613
0.0706 0.0775 0.0753
free energy = -0.118134011380E+03 energy without entropy= -0.117646788538E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 35) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.2791801E-03 (-0.8354654E-05)
number of electron 98.0000010 magnetization
augmentation part 8.9771110 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6512
4.4917 2.6166 2.3716 1.9565 0.9994 0.9994 0.9959 0.7825 0.7825 0.6574
0.5445 0.5445 0.4989 0.4989 0.3832 0.3832 0.3822 0.2634 0.2634 0.3063
0.2364 0.1731 0.1272 0.1209 0.1059 0.1059 0.0930 0.0543 0.0571 0.0613
0.0613 0.0706 0.0775 0.0753
free energy = -0.118134290560E+03 energy without entropy= -0.117645595195E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 36) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.1906444E-03 (-0.1141080E-04)
number of electron 98.0000010 magnetization
augmentation part 8.9747418 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6727
5.0041 2.8432 2.4268 1.8130 1.1615 1.0337 1.0337 0.7785 0.7785 0.6177
0.6177 0.4963 0.4963 0.5256 0.5256 0.3867 0.3867 0.3647 0.2634 0.2634
0.3062 0.2364 0.1731 0.1272 0.1209 0.1059 0.1059 0.0930 0.0543 0.0571
0.0613 0.0613 0.0706 0.0775 0.0753
free energy = -0.118134481205E+03 energy without entropy= -0.117647756104E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 37) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.9131256E-04 (-0.2723493E-05)
number of electron 98.0000010 magnetization
augmentation part 8.9733558 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6920
5.3700 2.8213 2.4922 1.7301 1.4028 1.0566 1.0566 0.7864 0.7864 0.7321
0.7321 0.5343 0.5343 0.4982 0.4982 0.4810 0.3875 0.3875 0.3720 0.2634
0.2634 0.3063 0.2364 0.1731 0.1272 0.1209 0.1059 0.1059 0.0930 0.0543
0.0571 0.0613 0.0613 0.0706 0.0775 0.0753
free energy = -0.118134572517E+03 energy without entropy= -0.117646727525E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 38) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.4144469E-04 (-0.1454099E-05)
number of electron 98.0000010 magnetization
augmentation part 8.9750509 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7260
5.9128 2.8587 2.5249 1.8568 1.8568 1.0682 1.0682 0.8360 0.7769 0.7769
0.7098 0.7098 0.5392 0.5392 0.4970 0.4970 0.4294 0.3899 0.3899 0.3729
0.2634 0.2634 0.3063 0.2364 0.1731 0.1272 0.1209 0.1059 0.1059 0.0930
0.0543 0.0571 0.0613 0.0613 0.0706 0.0775 0.0753
free energy = -0.118134613962E+03 energy without entropy= -0.117646817458E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 39) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.3773722E-04 (-0.7363975E-06)
number of electron 98.0000010 magnetization
augmentation part 8.9757144 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7618
6.3192 3.1335 2.4994 2.4994 1.6468 1.0474 1.0474 1.0572 0.7779 0.7779
0.7791 0.7791 0.6472 0.5392 0.5392 0.4965 0.4965 0.4678 0.3866 0.3866
0.3696 0.2634 0.2634 0.3063 0.2364 0.1731 0.1272 0.1209 0.1059 0.1059
0.0930 0.0543 0.0571 0.0613 0.0613 0.0706 0.0775 0.0753
free energy = -0.118134651699E+03 energy without entropy= -0.117646984962E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 40) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.1981128E-04 (-0.7158816E-06)
number of electron 98.0000010 magnetization
augmentation part 8.9745271 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7860
6.5640 3.4639 2.5799 2.5799 1.5066 1.5066 1.0270 1.0270 0.8606 0.8606
0.7778 0.7778 0.5758 0.5758 0.5452 0.5452 0.4961 0.4961 0.4919 0.3861
0.3861 0.3695 0.2634 0.2634 0.3063 0.2364 0.1731 0.1272 0.1209 0.1059
0.1059 0.0930 0.0543 0.0571 0.0613 0.0613 0.0706 0.0775 0.0753
free energy = -0.118134671510E+03 energy without entropy= -0.117646546509E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 41) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.1009845E-04 (-0.2087972E-06)
number of electron 98.0000010 magnetization
augmentation part 8.9745996 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8292
7.2088 3.9043 2.5176 2.5176 1.8291 1.8291 1.1017 1.1017 0.9499 0.7808
0.7808 0.7982 0.7982 0.5728 0.5728 0.4964 0.4964 0.5224 0.5224 0.4722
0.3865 0.3865 0.3696 0.2634 0.2634 0.3063 0.2364 0.1731 0.1272 0.1209
0.1059 0.1059 0.0930 0.0543 0.0571 0.0613 0.0613 0.0706 0.0775 0.0753
free energy = -0.118134681609E+03 energy without entropy= -0.117646707249E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 42) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.5303262E-05 (-0.1108483E-06)
number of electron 98.0000010 magnetization
augmentation part 8.9745996 magnetization
free energy = -0.118134686912E+03 energy without entropy= -0.117646779140E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201 0.7089 0.6991
(the norm of the test charge is 1.0000)
1-112.1893 2 -80.0195 3 -40.6116 4 -42.7707 5 -41.5817
6 -42.7365 7 -41.6626 8 -42.7857 9 -43.0869 10 -44.4219
11 -40.9574 12 -41.4250 13 -40.3783 14 -43.0438 15 -40.4126
16 -41.4282 17 -41.2439 18 -41.5434 19 -40.3963 20 -40.3267
21 -42.6240 22 -40.9626 23 -41.4310 24 -43.3199 25 -41.6230
26 -40.6109 27 -42.2542 28 -41.1807 29 -73.7901 30 -74.1227
31 -75.1036 32 -74.5748 33 -61.8290 34 -60.3365 35 -58.2812
36 -59.6788 37 -61.7517 38 -58.3542 39 -60.8518 40 -62.5396
E-fermi : -5.5660 XC(G=0): -2.3382 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.7157 2.00000
2 -26.6872 2.00000
3 -26.5714 2.00000
4 -26.5099 2.00000
5 -26.4103 2.00000
6 -21.0170 2.00000
7 -20.9302 2.00000
8 -20.6028 2.00000
9 -17.7912 2.00000
10 -17.4587 2.00000
11 -17.1985 2.00000
12 -16.0966 2.00000
13 -16.0735 2.00000
14 -15.5886 2.00000
15 -14.7444 2.00000
16 -14.0342 2.00000
17 -12.7917 2.00000
18 -12.7495 2.00000
19 -10.8951 2.00000
20 -10.1620 2.00000
21 -9.8342 2.00000
22 -9.4253 2.00000
23 -9.3061 2.00000
24 -9.0328 2.00000
25 -9.0219 2.00000
26 -8.6964 2.00000
27 -8.1117 2.00000
28 -7.8576 2.00000
29 -7.8522 2.00000
30 -7.7898 2.00000
31 -7.7048 2.00000
32 -7.6583 2.00000
33 -7.6396 2.00000
34 -7.5917 2.00000
35 -7.5761 2.00000
36 -6.5607 2.00000
37 -5.9770 2.01333
38 -5.8404 2.06551
39 -5.8209 2.07020
40 -5.7799 2.06185
41 -5.7490 2.02785
42 -5.7434 2.01812
43 -5.6557 1.68113
44 -5.6418 1.59328
45 -5.6298 1.51070
46 -5.6088 1.35281
47 -5.6019 1.29844
48 -5.5747 1.07333
49 -5.5644 0.98635
50 -5.5469 0.83936
51 -5.5263 0.67097
52 -5.5219 0.63645
53 -5.5193 0.61645
54 -5.4974 0.45581
55 -5.4847 0.37098
56 -5.4827 0.35823
57 -5.4648 0.25309
58 -5.4257 0.07920
59 -5.4186 0.05561
60 -5.3853 -0.02410
61 -5.2870 -0.06391
62 -5.0325 -0.00106
63 -4.5183 -0.00000
64 -3.4533 -0.00000
65 -3.3895 -0.00000
66 -2.6992 -0.00000
67 -1.9212 -0.00000
68 -1.7477 -0.00000
69 -1.7307 -0.00000
70 -0.7649 -0.00000
71 -0.6621 -0.00000
72 -0.3929 -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
-26.021 -0.011 0.085 -0.079 -0.002 8.103 0.005 -0.041
-0.011 -25.973 -0.049 -0.069 0.081 0.005 8.080 0.023
0.085 -0.049 -26.022 -0.001 0.063 -0.041 0.023 8.104
-0.079 -0.069 -0.001 -26.078 -0.001 0.038 0.033 0.001
-0.002 0.081 0.063 -0.001 -26.015 0.001 -0.039 -0.030
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0.005 8.080 0.023 0.033 -0.039 -0.000 2.185 -0.008
-0.041 0.023 8.104 0.001 -0.030 0.016 -0.008 2.175
0.038 0.033 0.001 8.130 0.001 -0.015 -0.014 -0.000
0.001 -0.039 -0.030 0.001 8.100 0.000 0.015 0.011
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-0.001 -0.000 0.002 -0.003 -0.004 -0.016 -0.002 -0.005
total augmentation occupancy for first ion, spin component: 1
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-0.007 0.013 0.010 -0.005 0.007 0.031 0.024 0.009 -0.021 0.008 -0.079 -0.013 0.203 -0.116 -0.194 -0.069
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald -10.43904 -471.49507 496.20909 23.24942 -151.39186 112.28528
Hartree 1401.14071 853.75397 1883.06142 1.98526 -85.45007 -34.62980
E(xc) -354.39664 -353.72072 -353.97770 -0.01322 -0.77454 0.92209
Local -2458.79877 -1452.32712 -3462.35510 2.39038 231.28223 -44.72654
n-local -29.50953 -22.06305 -26.99749 -2.76132 -4.98567 2.71427
augment 188.91393 187.31183 188.75718 0.17999 0.22577 -0.56351
Kinetic 1239.75606 1215.47798 1236.30802 -29.46977 11.00430 -37.36412
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.2254144 -30.9543172 -26.8867295 -4.4392580 -0.0898522 -1.3623270
in kB -5.3289199 -14.6946090 -12.7636470 -2.1074010 -0.0426546 -0.6467228
external PRESSURE = -10.9290586 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.488E+02 -.244E+03 0.103E+03 -.496E+02 0.249E+03 -.104E+03 0.238E+00 -.543E+01 0.139E+01 -.324E-02 0.374E-02 -.459E-02
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-.387E+02 -.332E+02 -.131E+03 0.383E+02 0.332E+02 0.129E+03 -.358E+01 -.285E+01 -.221E+01 -.452E-03 -.286E-03 0.194E-02
0.416E+01 0.697E+01 0.446E+01 -.421E+01 -.687E+01 -.463E+01 0.820E-01 -.160E+00 0.258E+00 -.737E-03 0.755E-03 0.407E-03
-----------------------------------------------------------------------------------------------
0.103E+02 0.121E+02 -.820E+01 -.157E-12 0.114E-12 -.329E-13 -.103E+02 -.121E+02 0.820E+01 0.106E-01 -.483E-02 0.872E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.73600 7.41664 7.85737 -0.571340 0.236700 -0.470396
-9.06184 -0.30961 23.95690 -0.206826 -1.334595 -0.608734
3.38455 4.90498 3.57089 0.157274 0.287618 -0.130866
2.43686 13.30788 3.60672 0.016209 -0.042158 0.008148
2.33956 5.97939 10.43706 1.792594 -3.209180 2.409759
2.46102 0.82039 9.83393 -0.691742 0.857746 -0.230682
7.20719 4.82551 12.36070 0.044305 0.081148 -0.234214
2.35235 14.04239 1.92486 0.027887 -0.025829 -0.035149
11.22265 3.71433 3.67205 0.068802 -0.020232 0.073758
5.43889 15.37135 0.68178 0.058936 0.141227 -0.007888
5.59853 14.39116 4.78227 0.389821 -0.231914 0.339784
-0.29526 15.47208 7.39204 0.097071 0.125200 0.167698
6.48675 1.63053 4.05084 0.172864 0.051549 0.001536
2.42847 13.61181 2.73845 -0.044569 0.076289 0.044563
6.44104 5.07897 1.49359 0.148537 0.370731 -0.112946
12.38929 5.84055 1.78062 0.161107 0.288092 -0.141474
7.08734 9.24498 14.65379 0.000845 -0.009027 -0.001702
1.15218 4.62654 6.20412 0.080621 -0.104021 0.033965
6.70033 5.77328 1.30889 -0.140542 -0.314585 0.121194
7.19140 1.84972 4.20318 0.038324 -0.065715 -0.140582
9.26060 6.33095 9.37069 0.351228 -0.562338 0.392959
5.06628 14.64208 4.34227 -0.437774 0.155747 -0.337729
12.73788 6.45016 1.48313 -0.159589 -0.302487 0.146669
14.59259 3.25492 0.69287 0.255673 0.775185 -4.748453
1.80328 4.68329 14.15018 -0.360346 -0.186124 -0.553269
3.68319 5.51956 3.23282 -0.150336 -0.284015 0.126972
5.65879 12.31707 7.96718 0.159920 1.376480 0.570054
13.95498 9.36140 6.34600 -0.025638 0.053060 -0.090189
6.29665 2.61018 0.50705 -3.986721 -10.342153 0.827408
14.09827 -11.84653 -16.96740 4.227348 2.379640 9.233733
-0.08390 18.37568 40.13197 1.843254 -1.256241 0.081900
47.91842 -39.99654 26.13557 -2.339739 2.749577 -2.015845
1.75991 1.53361 10.45324 -0.755651 0.677272 0.193679
5.82315 1.38478 0.60711 3.938955 10.167524 -0.845475
4.53440 2.69006 5.59902 -5.451816 0.427082 -3.491416
8.45651 5.80573 8.78942 0.133907 0.219762 0.323571
12.28101 3.35904 3.91292 -0.058049 0.025544 -0.094860
35.51715 2.64041 -8.72997 5.157550 -0.302356 3.711480
14.63835 3.45174 14.23752 -3.972729 -2.874794 -4.606258
-47.03184 56.79271 -12.29002 0.030375 -0.055411 0.089297
-----------------------------------------------------------------------------------
total drift: -0.000170 -0.008833 0.005989
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -118.1346869121 eV
energy without entropy= -117.6467791397 energy(sigma->0) = -117.97205099
d Force = 0.7588141E+02[-0.422E+01, 0.156E+03] d Energy = 0.3516065E+02 0.407E+02
d Force = 0.1978326E+03[ 0.717E+02, 0.324E+03] d Ewald = 0.1609543E+03 0.369E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.267E+02 g(Stress)= 0.000E+00
retain information from N= 2 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 0.0061
eigenvalue spectrum of G is 0.0012 0.0110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 1) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.9943004E+01 (-0.7348435E+02)
number of electron 97.9999960 magnetization
augmentation part 9.1322098 magnetization
free energy = -0.128077685291E+03 energy without entropy= -0.127535285487E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 2) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.2486293E+02 (-0.2161144E+02)
number of electron 97.9999992 magnetization
augmentation part 7.9557907 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2778
0.2778
free energy = -0.152940615360E+03 energy without entropy= -0.152822782732E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 3) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1903092E+02 (-0.1465913E+02)
number of electron 97.9999940 magnetization
augmentation part 9.6931291 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2473
0.2802 0.2143
free energy = -0.133909690580E+03 energy without entropy= -0.133878149755E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 4) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.7035492E+01 (-0.8604868E+01)
number of electron 97.9999946 magnetization
augmentation part 9.2031357 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2293
0.3469 0.2128 0.1281
free energy = -0.126874198172E+03 energy without entropy= -0.126802349175E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 5) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.4938520E+01 (-0.2213120E+01)
number of electron 97.9999948 magnetization
augmentation part 9.2063764 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1937
0.2592 0.2164 0.2164 0.0828
free energy = -0.121935677875E+03 energy without entropy= -0.121878431080E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 6) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.3303951E+01 (-0.4253276E+00)
number of electron 97.9999958 magnetization
augmentation part 9.0331500 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1863
0.2463 0.2463 0.1723 0.1723 0.0946
free energy = -0.118631726850E+03 energy without entropy= -0.118435537516E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 7) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.4856941E-01 (-0.3025859E+00)
number of electron 97.9999959 magnetization
augmentation part 9.0686554 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2134
0.3629 0.3629 0.2614 0.1305 0.0926 0.0702
free energy = -0.118680296257E+03 energy without entropy= -0.118407857364E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 8) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.2345270E+00 (-0.2291867E+00)
number of electron 97.9999964 magnetization
augmentation part 8.5655865 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1924
0.3860 0.3860 0.1652 0.1380 0.1380 0.0732 0.0603
free energy = -0.118914823271E+03 energy without entropy= -0.118423108401E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 9) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.6459428E+00 (-0.5138575E+00)
number of electron 97.9999957 magnetization
augmentation part 8.9851141 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1958
0.3421 0.3421 0.2706 0.2706 0.1342 0.0816 0.0816 0.0435
free energy = -0.118268880437E+03 energy without entropy= -0.118005596044E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 10) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1136859E+00 (-0.1480134E+00)
number of electron 97.9999955 magnetization
augmentation part 9.1468388 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2618
0.6625 0.6625 0.3965 0.1920 0.1228 0.1228 0.0827 0.0710 0.0429
free energy = -0.118382566321E+03 energy without entropy= -0.117994694623E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 11) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.7502645E+00 (-0.2480492E+00)
number of electron 97.9999956 magnetization
augmentation part 9.0239174 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3424
1.1556 1.1556 0.2926 0.2065 0.2065 0.1056 0.1056 0.0886 0.0645 0.0428
free energy = -0.119132830862E+03 energy without entropy= -0.118989511125E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 12) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.3819121E+00 (-0.7032867E+00)
number of electron 97.9999964 magnetization
augmentation part 9.0740392 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3489
1.2931 1.2931 0.2665 0.2428 0.2428 0.1036 0.1036 0.0998 0.0848 0.0647
0.0431
free energy = -0.119514742989E+03 energy without entropy= -0.119567888975E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 13) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.5615288E+00 (-0.4826274E+00)
number of electron 97.9999963 magnetization
augmentation part 8.9473825 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3436
1.3420 1.3420 0.2782 0.2782 0.2742 0.1132 0.1132 0.1076 0.0978 0.0429
0.0638 0.0705
free energy = -0.118953214235E+03 energy without entropy= -0.118848543142E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 14) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.6105977E+00 (-0.2156249E+00)
number of electron 97.9999966 magnetization
augmentation part 8.7248665 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3228
1.3379 1.3379 0.2815 0.2815 0.2737 0.1170 0.1170 0.1067 0.0943 0.0823
0.0430 0.0619 0.0619
free energy = -0.118342616496E+03 energy without entropy= -0.117905657451E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 15) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1911552E+00 (-0.6092993E-01)
number of electron 97.9999964 magnetization
augmentation part 8.7571315 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3074
1.3339 1.3339 0.2808 0.2808 0.2686 0.1370 0.1370 0.0998 0.0998 0.1008
0.0429 0.0643 0.0643 0.0593
free energy = -0.118151461287E+03 energy without entropy= -0.117724998201E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 16) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1339338E+00 (-0.2439108E-01)
number of electron 97.9999962 magnetization
augmentation part 8.8712218 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3117
1.3677 1.3677 0.2754 0.2754 0.2463 0.2352 0.2352 0.1167 0.1167 0.1181
0.0960 0.0649 0.0649 0.0430 0.0518
free energy = -0.118017527510E+03 energy without entropy= -0.117555529533E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 17) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.5595846E-02 (-0.9522397E-02)
number of electron 97.9999961 magnetization
augmentation part 8.9333496 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3278
1.7517 1.1801 0.3927 0.3927 0.2664 0.2664 0.2446 0.1225 0.1225 0.1019
0.1019 0.0802 0.0638 0.0638 0.0430 0.0507
free energy = -0.118023123356E+03 energy without entropy= -0.117602590043E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 18) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.6126814E-01 (-0.3047896E-01)
number of electron 97.9999961 magnetization
augmentation part 8.9223353 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3421
1.9218 1.1668 0.5299 0.5299 0.2727 0.2727 0.2662 0.1299 0.1299 0.1071
0.1071 0.0937 0.0430 0.0664 0.0664 0.0619 0.0505
free energy = -0.118084391498E+03 energy without entropy= -0.117585503569E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 19) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.1763123E-01 (-0.2565572E-01)
number of electron 97.9999963 magnetization
augmentation part 8.8441604 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3421
1.9628 1.2206 0.5978 0.5978 0.2858 0.2724 0.2724 0.1350 0.1350 0.1082
0.1082 0.0982 0.0770 0.0430 0.0686 0.0621 0.0621 0.0502
free energy = -0.118102022730E+03 energy without entropy= -0.117591684742E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 20) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1227731E+00 (-0.3332334E-01)
number of electron 97.9999961 magnetization
augmentation part 8.9153528 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3467
1.9144 1.3220 0.6541 0.6541 0.2730 0.2730 0.2628 0.2628 0.1416 0.1416
0.1115 0.1115 0.0983 0.0818 0.0430 0.0664 0.0640 0.0615 0.0503
free energy = -0.117979249655E+03 energy without entropy= -0.117436595670E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 21) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.3438405E-01 (-0.5843312E-02)
number of electron 97.9999962 magnetization
augmentation part 8.8948315 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3438
1.6734 1.6734 0.6295 0.6295 0.3770 0.3202 0.2644 0.2644 0.1386 0.1386
0.1107 0.1107 0.1001 0.0845 0.0430 0.0766 0.0651 0.0651 0.0611 0.0503
free energy = -0.118013633704E+03 energy without entropy= -0.117461856721E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 22) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1728693E-01 (-0.6809047E-02)
number of electron 97.9999961 magnetization
augmentation part 8.9560919 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3677
1.8068 1.8068 0.7641 0.5522 0.5522 0.3288 0.3288 0.2713 0.2713 0.1384
0.1384 0.1106 0.1106 0.0990 0.0836 0.0430 0.0732 0.0676 0.0634 0.0614
0.0503
free energy = -0.117996346772E+03 energy without entropy= -0.117471083725E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 23) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1145522E-01 (-0.2189963E-02)
number of electron 97.9999960 magnetization
augmentation part 8.9987351 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3922
1.9277 1.9277 0.8860 0.8860 0.4667 0.4667 0.3368 0.2609 0.2609 0.1714
0.1379 0.1379 0.1105 0.1105 0.0988 0.0829 0.0430 0.0743 0.0671 0.0636
0.0613 0.0503
free energy = -0.118007801991E+03 energy without entropy= -0.117504934116E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 24) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1048286E-01 (-0.2154176E-02)
number of electron 97.9999961 magnetization
augmentation part 8.9451475 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4000
1.9645 1.9645 0.9568 0.9568 0.5381 0.5381 0.2698 0.2698 0.2752 0.2752
0.1380 0.1380 0.1530 0.1105 0.1105 0.0991 0.0830 0.0430 0.0739 0.0672
0.0636 0.0613 0.0503
free energy = -0.117997319126E+03 energy without entropy= -0.117470722853E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 25) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.8527188E-02 (-0.2350656E-02)
number of electron 97.9999960 magnetization
augmentation part 8.9533225 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4117
2.4046 1.7623 1.0215 0.8591 0.8591 0.3946 0.3946 0.2938 0.2641 0.2641
0.1628 0.1628 0.1377 0.1377 0.1105 0.1105 0.0990 0.0830 0.0430 0.0739
0.0672 0.0636 0.0613 0.0503
free energy = -0.118005846315E+03 energy without entropy= -0.117467257978E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 26) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.1874753E-02 (-0.7804023E-03)
number of electron 97.9999961 magnetization
augmentation part 8.9179522 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4111
2.4121 1.7044 1.0555 0.8770 0.8770 0.4198 0.3741 0.3741 0.3092 0.2614
0.2614 0.1845 0.1377 0.1377 0.1285 0.1105 0.1105 0.0991 0.0830 0.0430
0.0739 0.0672 0.0636 0.0613 0.0503
free energy = -0.118003971562E+03 energy without entropy= -0.117455896399E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 27) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.3839735E-02 (-0.5980849E-03)
number of electron 97.9999961 magnetization
augmentation part 8.9470886 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4302
2.3036 1.4719 1.4719 0.9475 0.9475 0.5586 0.4448 0.4448 0.4101 0.3104
0.2629 0.2629 0.1782 0.1377 0.1377 0.1314 0.1105 0.1105 0.0991 0.0830
0.0430 0.0739 0.0672 0.0636 0.0613 0.0503
free energy = -0.118000131827E+03 energy without entropy= -0.117461784346E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 28) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2659699E-02 (-0.1556820E-03)
number of electron 97.9999961 magnetization
augmentation part 8.9533422 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4700
2.3405 1.8490 1.5705 1.0926 1.0926 0.6502 0.6502 0.4382 0.4382 0.3809
0.3136 0.2628 0.2628 0.1781 0.1377 0.1377 0.1313 0.1105 0.1105 0.0991
0.0830 0.0430 0.0739 0.0672 0.0636 0.0613 0.0503
free energy = -0.118002791525E+03 energy without entropy= -0.117472472788E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 29) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1439034E-02 (-0.5402058E-04)
number of electron 97.9999961 magnetization
augmentation part 8.9441492 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5009
2.6287 1.8973 1.8973 1.0624 1.0624 0.6976 0.6976 0.6170 0.4386 0.4386
0.4044 0.3104 0.2628 0.2628 0.1782 0.1377 0.1377 0.1313 0.1105 0.1105
0.0991 0.0830 0.0430 0.0739 0.0672 0.0636 0.0613 0.0503
free energy = -0.118004230560E+03 energy without entropy= -0.117470605067E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 30) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1992822E-03 (-0.5271609E-04)
number of electron 97.9999961 magnetization
augmentation part 8.9524208 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5391
2.7830 2.3459 1.8898 1.1670 1.1670 0.8154 0.8154 0.5995 0.5995 0.4365
0.4365 0.3939 0.3105 0.2628 0.2628 0.1782 0.1377 0.1377 0.1313 0.1105
0.1105 0.0991 0.0830 0.0430 0.0739 0.0672 0.0636 0.0613 0.0503
free energy = -0.118004429842E+03 energy without entropy= -0.117475986556E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 31) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.5022526E-03 (-0.2273355E-04)
number of electron 97.9999961 magnetization
augmentation part 8.9474117 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5784
3.5210 2.5691 1.4911 1.4911 1.1354 1.1354 0.7127 0.7127 0.6391 0.4959
0.4362 0.4362 0.3932 0.3105 0.2628 0.2628 0.1782 0.1377 0.1377 0.1313
0.1105 0.1105 0.0991 0.0830 0.0430 0.0739 0.0672 0.0636 0.0613 0.0503
free energy = -0.118004932094E+03 energy without entropy= -0.117474166371E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 32) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.2656200E-03 (-0.1857258E-04)
number of electron 97.9999961 magnetization
augmentation part 8.9519653 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6116
4.1687 2.4695 1.7955 1.7955 0.9863 0.9863 0.9819 0.6827 0.6827 0.4819
0.4819 0.4359 0.4359 0.3911 0.3106 0.2628 0.2628 0.1782 0.1377 0.1377
0.1313 0.1105 0.1105 0.0991 0.0830 0.0430 0.0739 0.0672 0.0636 0.0613
0.0503
free energy = -0.118005197714E+03 energy without entropy= -0.117476865752E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 33) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.4519440E-04 (-0.4252515E-05)
number of electron 97.9999961 magnetization
augmentation part 8.9497313 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6574
4.8618 2.4946 1.9602 1.9602 1.1509 1.1509 0.9063 0.7368 0.7368 0.6734
0.5103 0.4358 0.4358 0.4452 0.3938 0.3105 0.2628 0.2628 0.1782 0.1377
0.1377 0.1313 0.1105 0.1105 0.0991 0.0830 0.0430 0.0739 0.0672 0.0636
0.0613 0.0503
free energy = -0.118005242909E+03 energy without entropy= -0.117476425493E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 34) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.9243067E-04 (-0.3099674E-05)
number of electron 97.9999961 magnetization
augmentation part 8.9503897 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6857
5.3024 2.3404 2.3404 1.6436 1.4692 1.2007 0.8784 0.8784 0.8496 0.6926
0.6926 0.4358 0.4358 0.4461 0.4461 0.3943 0.3105 0.2628 0.2628 0.1782
0.1377 0.1377 0.1313 0.1105 0.1105 0.0991 0.0830 0.0430 0.0739 0.0672
0.0636 0.0613 0.0503
free energy = -0.118005335339E+03 energy without entropy= -0.117475511141E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 35) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.5805528E-04 (-0.1888862E-05)
number of electron 97.9999961 magnetization
augmentation part 8.9493714 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7276
6.0608 2.5423 2.5423 1.7346 1.7346 1.0493 1.0493 1.0142 0.7432 0.7432
0.6098 0.6098 0.4358 0.4358 0.4272 0.4272 0.3965 0.3105 0.2628 0.2628
0.1782 0.1377 0.1377 0.1313 0.1105 0.1105 0.0991 0.0830 0.0430 0.0739
0.0672 0.0636 0.0613 0.0503
free energy = -0.118005393395E+03 energy without entropy= -0.117475429426E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 36) ---------------------------------------
eigenvalue-minimisations : 81
total energy-change (2. order) :-0.2251621E-04 (-0.6080943E-06)
number of electron 97.9999961 magnetization
augmentation part 8.9491672 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7528
6.3612 2.6990 2.6990 1.6478 1.6478 1.4956 1.1047 0.9125 0.9125 0.7069
0.7069 0.6163 0.5364 0.4358 0.4358 0.4254 0.4254 0.3956 0.3105 0.2628
0.2628 0.1782 0.1377 0.1377 0.1313 0.1105 0.1105 0.0991 0.0830 0.0430
0.0739 0.0672 0.0636 0.0613 0.0503
free energy = -0.118005415911E+03 energy without entropy= -0.117475063306E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 37) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.1574555E-04 (-0.2728510E-06)
number of electron 97.9999961 magnetization
augmentation part 8.9491362 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7884
6.7926 3.2037 2.4573 1.8709 1.6916 1.6916 1.0904 1.0904 0.8565 0.8565
0.7056 0.7056 0.5986 0.4358 0.4358 0.4817 0.4202 0.4202 0.3953 0.3105
0.2628 0.2628 0.1782 0.1377 0.1377 0.1313 0.1105 0.1105 0.0991 0.0830
0.0430 0.0739 0.0672 0.0636 0.0613 0.0503
free energy = -0.118005431656E+03 energy without entropy= -0.117475033256E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 38) ---------------------------------------
eigenvalue-minimisations : 81
total energy-change (2. order) :-0.9465748E-05 (-0.2545162E-06)
number of electron 97.9999961 magnetization
augmentation part 8.9491362 magnetization
free energy = -0.118005441122E+03 energy without entropy= -0.117475195426E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201 0.7089 0.6991
(the norm of the test charge is 1.0000)
1-112.0487 2 -79.9339 3 -40.9331 4 -42.6049 5 -44.9365
6 -42.7270 7 -41.5241 8 -42.6145 9 -43.0720 10 -44.5452
11 -40.9925 12 -41.2848 13 -41.2001 14 -42.9095 15 -40.7326
16 -41.6120 17 -41.0965 18 -41.3751 19 -40.7226 20 -41.1654
21 -42.5388 22 -40.9902 23 -41.6110 24 -44.2682 25 -41.5514
26 -40.9298 27 -42.3123 28 -41.0487 29 -73.8757 30 -74.0701
31 -75.0374 32 -73.9437 33 -61.6906 34 -60.4137 35 -60.6956
36 -59.5481 37 -61.6165 38 -60.7682 39 -60.5502 40 -62.4196
E-fermi : -5.4602 XC(G=0): -2.3405 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.5779 2.00000
2 -26.5516 2.00000
3 -26.4220 2.00000
4 -26.3724 2.00000
5 -26.2702 2.00000
6 -21.1040 2.00000
7 -21.0071 2.00000
8 -20.5305 2.00000
9 -19.7794 2.00000
10 -17.1596 2.00000
11 -16.0223 2.00000
12 -15.9601 2.00000
13 -15.4007 2.00000
14 -15.3964 2.00000
15 -14.8637 2.00000
16 -14.6378 2.00000
17 -13.9257 2.00000
18 -12.6241 2.00000
19 -10.8509 2.00000
20 -10.5573 2.00000
21 -10.2841 2.00000
22 -10.1671 2.00000
23 -9.6603 2.00000
24 -9.5285 2.00000
25 -9.4910 2.00000
26 -9.0810 2.00000
27 -8.8282 2.00000
28 -8.3877 2.00000
29 -7.9062 2.00000
30 -7.8429 2.00000
31 -7.7524 2.00000
32 -7.7415 2.00000
33 -7.7302 2.00000
34 -7.6685 2.00000
35 -7.5896 2.00000
36 -6.6898 2.00000
37 -5.9497 2.00292
38 -5.7767 2.04774
39 -5.7163 2.07003
40 -5.6657 2.05547
41 -5.6456 2.03153
42 -5.6257 1.99341
43 -5.5515 1.69025
44 -5.5326 1.57031
45 -5.5180 1.46686
46 -5.5034 1.35603
47 -5.4759 1.13254
48 -5.4698 1.08142
49 -5.4473 0.89119
50 -5.4454 0.87510
51 -5.4381 0.81401
52 -5.4172 0.64508
53 -5.4153 0.63051
54 -5.3944 0.47536
55 -5.3909 0.45037
56 -5.3749 0.34562
57 -5.3595 0.25614
58 -5.3394 0.15634
59 -5.3198 0.07901
60 -5.2591 -0.05138
61 -5.2393 -0.06571
62 -4.8520 -0.00015
63 -4.1234 -0.00000
64 -3.3853 -0.00000
65 -2.6797 -0.00000
66 -2.6163 -0.00000
67 -2.5799 -0.00000
68 -2.3102 -0.00000
69 -1.9733 -0.00000
70 -1.8268 -0.00000
71 -1.8178 -0.00000
72 -0.4800 -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
-25.911 -0.005 0.088 -0.081 -0.002 8.043 0.003 -0.042
-0.005 -25.860 -0.050 -0.072 0.083 0.003 8.019 0.024
0.088 -0.050 -25.905 0.002 0.060 -0.042 0.024 8.040
-0.081 -0.072 0.002 -25.960 0.004 0.039 0.035 -0.001
-0.002 0.083 0.060 0.004 -25.905 0.001 -0.040 -0.029
8.043 0.003 -0.042 0.039 0.001 2.202 0.001 0.016
0.003 8.019 0.024 0.035 -0.040 0.001 2.211 -0.009
-0.042 0.024 8.040 -0.001 -0.029 0.016 -0.009 2.202
0.039 0.035 -0.001 8.066 -0.001 -0.016 -0.014 0.000
0.001 -0.040 -0.029 -0.001 8.041 0.000 0.016 0.010
-0.004 -0.004 -0.001 0.001 -0.002 0.014 0.016 0.000
0.014 0.016 0.001 -0.002 0.010 -0.026 -0.029 -0.000
-0.002 -0.002 0.000 -0.000 0.001 0.007 0.008 0.005
-0.000 -0.001 -0.002 -0.002 -0.000 -0.001 -0.010 0.006
-0.001 -0.000 0.001 -0.002 -0.002 -0.010 -0.001 -0.003
-0.003 -0.002 0.001 -0.000 0.001 0.011 0.013 0.009
-0.000 -0.001 -0.003 -0.004 -0.000 -0.002 -0.017 0.010
-0.001 -0.000 0.002 -0.003 -0.004 -0.016 -0.002 -0.005
total augmentation occupancy for first ion, spin component: 1
2.003 0.002 0.000 -0.001 0.001 0.010 0.008 0.003 -0.004 0.004 -0.010 -0.012 0.072 -0.029 0.004 -0.036
0.002 2.003 0.001 -0.001 0.001 0.008 0.013 0.001 -0.005 0.007 -0.012 -0.015 0.082 -0.019 -0.029 -0.041
0.000 0.001 2.001 0.000 -0.000 0.003 0.001 0.004 -0.000 0.002 -0.001 -0.001 0.005 -0.008 -0.019 -0.001
-0.001 -0.001 0.000 2.002 -0.000 -0.004 -0.005 -0.000 0.005 -0.001 0.005 0.003 -0.030 0.025 0.011 0.014
0.001 0.001 -0.000 -0.000 2.002 0.005 0.007 0.002 -0.001 0.008 -0.006 -0.009 0.031 -0.036 -0.016 -0.013
0.010 0.008 0.003 -0.004 0.005 0.024 0.017 0.012 -0.012 0.012 -0.030 -0.009 0.190 -0.062 -0.147 -0.051
0.008 0.013 0.001 -0.005 0.007 0.017 0.036 0.002 -0.012 0.024 -0.039 -0.012 0.251 -0.206 -0.064 -0.069
0.003 0.001 0.004 -0.000 0.002 0.012 0.002 0.014 0.001 0.011 -0.011 -0.003 0.115 0.047 -0.060 -0.026
-0.004 -0.005 -0.000 0.005 -0.001 -0.012 -0.012 0.001 0.011 0.000 0.029 0.005 -0.065 0.085 0.084 0.022
0.004 0.007 0.002 -0.001 0.008 0.012 0.024 0.011 0.000 0.031 -0.020 -0.009 0.250 -0.088 -0.013 -0.062
-0.010 -0.012 -0.001 0.005 -0.006 -0.030 -0.039 -0.011 0.029 -0.020 1.999 0.016 -0.145 0.136 0.134 0.131
-0.012 -0.015 -0.001 0.003 -0.009 -0.009 -0.012 -0.003 0.005 -0.009 0.016 0.005 -0.099 0.054 0.040 0.029
0.072 0.082 0.005 -0.030 0.031 0.190 0.251 0.115 -0.065 0.250 -0.145 -0.099 2.519 -1.011 -0.806 -0.639
-0.029 -0.019 -0.008 0.025 -0.036 -0.062 -0.206 0.047 0.085 -0.088 0.136 0.054 -1.011 1.484 0.245 0.287
0.004 -0.029 -0.019 0.011 -0.016 -0.147 -0.064 -0.060 0.084 -0.013 0.134 0.040 -0.806 0.245 1.075 0.208
-0.036 -0.041 -0.001 0.014 -0.013 -0.051 -0.069 -0.026 0.022 -0.062 0.131 0.029 -0.639 0.287 0.208 0.182
0.014 0.004 0.006 -0.012 0.019 0.025 0.045 -0.000 -0.022 0.022 -0.090 -0.017 0.284 -0.270 -0.117 -0.093
-0.008 0.014 0.009 -0.004 0.008 0.031 0.024 0.009 -0.021 0.008 -0.078 -0.013 0.206 -0.116 -0.195 -0.069
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald -66.82927 -441.13819 498.69569 13.86725 -172.84190 75.34947
Hartree 1391.35553 852.13288 1861.94739 1.64518 -92.02753 -32.27986
E(xc) -354.44447 -353.72960 -353.96006 -0.08440 -0.82345 0.90110
Local -2418.05909 -1459.79586 -3439.31358 11.32889 256.59208 -36.26038
n-local -31.57098 -17.44857 -25.59854 -1.95613 -2.82861 -2.87860
augment 189.72852 187.64630 189.36272 0.10032 0.08221 -0.49441
Kinetic 1256.11352 1196.48798 1232.31668 -29.22327 6.80745 -12.16996
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.5983799 -23.7371939 -24.4418401 -4.3221615 -5.0397513 -7.8326419
in kB -10.2531658 -11.2685019 -11.6030110 -2.0518131 -2.3924668 -3.7183055
external PRESSURE = -11.0415596 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.486E+02 -.241E+03 0.103E+03 -.495E+02 0.247E+03 -.105E+03 0.347E+00 -.560E+01 0.158E+01 -.174E-02 -.884E-02 0.123E-02
-.245E+02 0.456E+02 -.273E+02 0.254E+02 -.422E+02 0.289E+02 -.120E+01 -.505E+01 -.245E+01 -.212E-02 0.368E-02 -.229E-02
0.144E+02 0.597E+01 -.525E+01 -.168E+02 -.110E+02 0.805E+01 0.208E+01 0.435E+01 -.241E+01 0.367E-03 -.929E-03 0.670E-03
0.411E+01 0.142E+02 -.156E+02 -.408E+01 -.150E+02 0.179E+02 -.220E-01 0.796E+00 -.231E+01 0.111E-02 0.110E-02 -.386E-03
0.268E+02 -.618E+02 0.344E+02 -.340E+02 0.745E+02 -.433E+02 0.413E+01 -.749E+01 0.536E+01 -.591E-03 0.575E-03 -.779E-03
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0.579E+01 0.693E+00 0.171E+02 -.598E+01 0.398E+00 -.193E+02 0.217E+00 -.110E+01 0.208E+01 0.106E-02 0.489E-03 0.846E-03
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0.103E+01 0.512E+01 -.536E+02 -.823E+00 -.547E+01 0.588E+02 0.356E-01 0.591E+00 -.572E+01 0.327E-03 0.173E-03 0.219E-04
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-.960E+00 -.296E+01 -.906E+00 0.945E+00 0.301E+01 0.828E+00 -.122E-01 0.882E-02 -.170E-01 0.512E-03 -.878E-03 0.125E-02
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0.868E+02 0.287E+02 0.929E+02 -.964E+02 -.333E+02 -.117E+03 0.133E+02 0.647E+01 0.341E+02 0.126E-02 0.834E-03 -.154E-02
0.587E+02 -.158E+02 0.477E+02 -.618E+02 0.181E+02 -.475E+02 0.558E+01 -.407E+01 -.119E+00 0.759E-03 -.891E-03 -.104E-02
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0.237E+01 0.483E+02 -.777E+01 -.885E+01 -.428E+02 0.204E+02 0.528E+01 -.437E+01 -.127E+02 -.128E-02 0.148E-02 -.120E-02
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0.648E+02 -.306E+01 0.297E+02 -.715E+02 0.318E+01 -.350E+02 0.113E+02 -.332E+00 0.866E+01 0.476E-02 -.427E-04 0.280E-02
-.587E+02 0.147E+03 -.755E+02 0.536E+02 -.155E+03 0.723E+02 0.506E+01 0.812E+01 0.344E+01 -.676E-03 -.104E-02 -.337E-03
-.242E+02 0.152E+02 -.118E+02 0.403E+02 -.207E+02 0.151E+02 -.160E+02 0.546E+01 -.331E+01 0.271E-03 0.922E-03 0.774E-03
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-.317E+02 -.248E+02 -.119E+03 0.307E+02 0.246E+02 0.113E+03 -.266E+01 -.165E+01 -.468E+01 0.123E-02 0.602E-03 -.709E-03
0.426E+01 0.703E+01 0.444E+01 -.432E+01 -.692E+01 -.462E+01 0.859E-01 -.166E+00 0.267E+00 0.808E-03 0.627E-03 0.425E-03
-----------------------------------------------------------------------------------------------
0.125E+02 0.129E+02 -.566E+01 0.382E-13 -.346E-13 -.160E-13 -.125E+02 -.129E+02 0.566E+01 -.667E-02 0.512E-03 -.876E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.73600 7.41664 7.85737 -0.530566 0.201211 -0.427299
-9.07187 -0.37425 23.92740 -0.265945 -1.651722 -0.827015
3.39216 4.91890 3.56456 -0.318454 -0.679192 0.396676
2.43764 13.30584 3.60709 0.011393 -0.055117 0.036481
2.42586 5.82481 10.55317 -3.097407 5.205224 -3.487985
2.42750 0.86196 9.82272 -0.833047 0.997918 -0.101030
7.20933 4.82944 12.34937 0.054719 0.085665 -0.242821
2.35373 14.04115 1.92314 0.024525 -0.012334 -0.062180
11.22598 3.71336 3.67561 -0.133007 0.050136 0.024590
5.44051 15.37497 0.68164 -0.032134 -0.083256 -0.008888
5.61744 14.37991 4.79876 -0.870557 0.369529 -0.698642
-0.29056 15.47816 7.40017 0.090088 0.114659 0.162556
6.49511 1.63302 4.05091 -0.212832 -0.057643 -0.066813
2.42631 13.61549 2.74064 -0.042026 0.073525 0.038279
6.44823 5.09692 1.48814 -0.303068 -0.839187 0.203049
12.39709 5.85450 1.77377 -0.410239 -0.712864 0.346557
7.08738 9.24454 14.65370 0.000889 -0.008356 -0.000703
1.15610 4.62149 6.20577 0.171061 -0.144862 0.015229
6.69353 5.75805 1.31475 0.310020 0.893832 -0.194779
7.19328 1.84655 4.19637 0.311106 0.092839 0.018794
9.27763 6.30369 9.38973 0.429822 -0.529445 0.449347
5.04505 14.64963 4.32589 0.819637 -0.439040 0.701185
12.73015 6.43553 1.49024 0.411987 0.698991 -0.342534
14.60485 3.29227 0.46384 0.240664 0.245929 -0.457033
1.78633 4.67458 14.12329 -0.233802 -0.075898 -0.479819
3.67592 5.50581 3.23897 0.323729 0.686136 -0.405505
5.66654 12.38375 7.99479 0.196325 1.762507 0.725910
13.95374 9.36397 6.34163 -0.026741 0.055459 -0.093273
6.29608 2.60758 0.50642 -3.984797 -10.345810 0.849224
14.14538 -11.81692 -16.87560 3.829884 1.850485 10.135319
0.00532 18.31478 40.13592 2.478616 -1.791244 0.085363
47.80559 -39.86424 26.03863 2.555799 -5.748976 3.854744
1.72334 1.56639 10.46267 -1.210602 1.124254 -0.024041
5.82261 1.38215 0.60663 4.021325 10.387422 -0.860251
4.27276 2.71061 5.43157 4.642761 -0.211107 3.374009
8.46300 5.81639 8.80510 0.016769 0.229983 0.231416
12.27823 3.36026 3.90833 0.143182 -0.043271 -0.035347
35.76452 2.62590 -8.55185 -4.877363 0.256569 -3.180933
14.60327 3.39808 14.36891 -3.734168 -1.896613 -9.744123
-47.03037 56.79002 -12.28569 0.032455 -0.056333 0.092286
-----------------------------------------------------------------------------------
total drift: 0.004503 -0.008349 0.003154
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -118.0054411222 eV
energy without entropy= -117.4751954259 energy(sigma->0) = -117.82869256
d Force = 0.1391568E+01[-0.557E+01, 0.835E+01] d Energy =-0.1292458E+00 0.152E+01
d Force = 0.2720961E+02[-0.140E+02, 0.685E+02] d Ewald = 0.2354670E+02 0.366E+01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.329E+02 g(Stress)= 0.000E+00
retain information from N= 3 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 0.1487
eigenvalue spectrum of G is 0.0011 0.0118 0.4333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.5139409E+01 (-0.2517278E+02)
number of electron 97.9999962 magnetization
augmentation part 8.8828537 magnetization
free energy = -0.123144840482E+03 energy without entropy= -0.122636306067E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 2) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2627819E+02 (-0.7677054E+01)
number of electron 97.9999999 magnetization
augmentation part 8.6398786 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2454
0.2454
free energy = -0.149423025712E+03 energy without entropy= -0.149325923471E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 3) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1239441E+02 (-0.6606376E+01)
number of electron 97.9999965 magnetization
augmentation part 9.5700330 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2242
0.2718 0.1766
free energy = -0.137028615802E+03 energy without entropy= -0.137033819050E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 4) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.7776651E+01 (-0.5518140E+01)
number of electron 97.9999962 magnetization
augmentation part 9.0479739 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1875
0.2733 0.1445 0.1445
free energy = -0.129251964840E+03 energy without entropy= -0.129153456826E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 5) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.6134971E+01 (-0.1449557E+01)
number of electron 97.9999964 magnetization
augmentation part 9.2613288 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1594
0.2540 0.1529 0.1529 0.0780
free energy = -0.123116994331E+03 energy without entropy= -0.122830402385E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 6) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1394252E+01 (-0.1522961E+00)
number of electron 97.9999959 magnetization
augmentation part 9.2114485 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1576
0.2721 0.1664 0.1664 0.1259 0.0574
free energy = -0.121722742379E+03 energy without entropy= -0.121521814377E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 7) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.3613334E+00 (-0.3520704E-01)
number of electron 97.9999961 magnetization
augmentation part 9.1329732 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1587
0.1999 0.1999 0.2645 0.1454 0.0757 0.0669
free energy = -0.121361408980E+03 energy without entropy= -0.121121365198E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 8) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.4657718E+00 (-0.4151175E-01)
number of electron 97.9999964 magnetization
augmentation part 9.1267832 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1666
0.2163 0.2163 0.2282 0.2282 0.1366 0.0863 0.0542
free energy = -0.120895637132E+03 energy without entropy= -0.120466578825E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 9) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.9667198E-01 (-0.2550381E+00)
number of electron 97.9999970 magnetization
augmentation part 8.9599088 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1973
0.3310 0.3310 0.2826 0.2826 0.1294 0.1105 0.0629 0.0487
free energy = -0.120992309110E+03 energy without entropy= -0.120592691696E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 10) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.1008417E-01 (-0.2192603E+00)
number of electron 97.9999954 magnetization
augmentation part 9.1319155 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2011
0.3260 0.3260 0.3574 0.2414 0.2414 0.1168 0.0867 0.0616 0.0521
free energy = -0.120982224939E+03 energy without entropy= -0.120780971821E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 11) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.2177531E+00 (-0.1851139E+00)
number of electron 97.9999966 magnetization
augmentation part 8.9044398 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2152
0.4246 0.4246 0.3943 0.2430 0.2430 0.1167 0.1167 0.0759 0.0624 0.0510
free energy = -0.120764471799E+03 energy without entropy= -0.120483503144E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 12) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2291826E-01 (-0.8533683E-01)
number of electron 97.9999957 magnetization
augmentation part 9.1939849 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2215
0.5359 0.5359 0.3382 0.2509 0.2509 0.1384 0.1384 0.0828 0.0512 0.0570
0.0570
free energy = -0.120741553536E+03 energy without entropy= -0.120266563894E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 13) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.2095952E+00 (-0.1040814E+00)
number of electron 97.9999982 magnetization
augmentation part 8.7924869 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2244
0.6195 0.6195 0.2600 0.2600 0.2367 0.2367 0.1084 0.1084 0.0804 0.0590
0.0502 0.0533
free energy = -0.120531958366E+03 energy without entropy= -0.119849531365E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 14) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.8192440E-01 (-0.9183363E-01)
number of electron 97.9999960 magnetization
augmentation part 8.9802807 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2347
0.7031 0.7031 0.2624 0.2624 0.2771 0.2771 0.1282 0.1282 0.0840 0.0681
0.0618 0.0516 0.0441
free energy = -0.120450033971E+03 energy without entropy= -0.119913528050E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 15) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1011114E-01 (-0.7089344E-01)
number of electron 97.9999961 magnetization
augmentation part 8.9801872 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2397
0.7822 0.7822 0.3029 0.3029 0.2604 0.2604 0.1419 0.1177 0.1089 0.0793
0.0625 0.0594 0.0510 0.0445
free energy = -0.120460145113E+03 energy without entropy= -0.119977243400E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 16) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1373601E-01 (-0.1340823E-01)
number of electron 97.9999960 magnetization
augmentation part 9.0390389 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2511
0.9072 0.9072 0.2659 0.2659 0.3035 0.3035 0.1908 0.1255 0.1255 0.0799
0.0799 0.0596 0.0577 0.0511 0.0435
free energy = -0.120473881125E+03 energy without entropy= -0.119987239028E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 17) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.3278635E-01 (-0.3147811E-01)
number of electron 97.9999958 magnetization
augmentation part 9.0656717 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2766
1.0997 1.0997 0.3195 0.3195 0.2788 0.2788 0.2088 0.2088 0.1260 0.1260
0.0799 0.0709 0.0612 0.0508 0.0543 0.0437
free energy = -0.120506667474E+03 energy without entropy= -0.120107174920E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 18) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.3224393E-01 (-0.2558734E-01)
number of electron 97.9999958 magnetization
augmentation part 9.0402044 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3209
1.4361 1.4361 0.4356 0.4356 0.2657 0.2657 0.2469 0.2469 0.1268 0.1268
0.0838 0.0701 0.0701 0.0603 0.0507 0.0546 0.0435
free energy = -0.120538911401E+03 energy without entropy= -0.120148103049E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 19) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.7332141E-01 (-0.1205882E+00)
number of electron 97.9999961 magnetization
augmentation part 8.9550906 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3170
1.7737 1.2089 0.4399 0.4399 0.2673 0.2673 0.2548 0.2548 0.1248 0.1248
0.1190 0.0837 0.0691 0.0691 0.0606 0.0543 0.0508 0.0436
free energy = -0.120612232806E+03 energy without entropy= -0.120077575959E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 20) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.8518196E-01 (-0.1419743E-01)
number of electron 97.9999962 magnetization
augmentation part 8.9052608 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3075
1.8244 1.1881 0.4213 0.4213 0.2695 0.2695 0.2573 0.2573 0.1586 0.1332
0.1332 0.0867 0.0730 0.0730 0.0674 0.0603 0.0507 0.0545 0.0436
free energy = -0.120527050844E+03 energy without entropy= -0.119948426099E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 21) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.9862891E-01 (-0.9150339E-02)
number of electron 97.9999965 magnetization
augmentation part 8.8923228 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3374
2.1549 1.0937 0.5565 0.5565 0.3194 0.3194 0.2728 0.2728 0.2207 0.2207
0.1277 0.1277 0.0844 0.0723 0.0694 0.0694 0.0604 0.0545 0.0507 0.0436
free energy = -0.120428421931E+03 energy without entropy= -0.119825327600E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 22) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.2297220E-01 (-0.2337302E-01)
number of electron 97.9999961 magnetization
augmentation part 8.9085205 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3488
2.3933 1.0615 0.6766 0.6766 0.3443 0.3443 0.2714 0.2714 0.2266 0.2266
0.1278 0.1278 0.0840 0.0745 0.0709 0.0709 0.0679 0.0604 0.0545 0.0507
0.0436
free energy = -0.120451394128E+03 energy without entropy= -0.119978319694E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 23) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1122146E-01 (-0.9447853E-02)
number of electron 97.9999960 magnetization
augmentation part 8.9574279 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3410
2.4319 1.0521 0.6927 0.6927 0.3465 0.3465 0.2716 0.2716 0.2328 0.2328
0.1275 0.1275 0.0878 0.0878 0.0831 0.0695 0.0695 0.0683 0.0605 0.0545
0.0507 0.0436
free energy = -0.120462615593E+03 energy without entropy= -0.120009022489E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 24) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.3828700E-01 (-0.2763734E-02)
number of electron 97.9999960 magnetization
augmentation part 8.9680493 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3439
2.4159 1.1050 0.7153 0.7153 0.3491 0.3491 0.2720 0.2720 0.2472 0.2472
0.1933 0.1933 0.1282 0.1282 0.0841 0.0436 0.0507 0.0545 0.0604 0.0764
0.0700 0.0700 0.0680
free energy = -0.120424328593E+03 energy without entropy= -0.119922132273E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 25) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.5487166E-02 (-0.1394101E-02)
number of electron 97.9999964 magnetization
augmentation part 8.9254457 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3717
2.4749 1.0832 0.9433 0.9433 0.4096 0.4096 0.3389 0.3389 0.2722 0.2722
0.2331 0.2331 0.1279 0.1279 0.1348 0.0840 0.0436 0.0507 0.0545 0.0767
0.0604 0.0698 0.0698 0.0679
free energy = -0.120429815759E+03 energy without entropy= -0.119893752062E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 26) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.3742397E-02 (-0.6835106E-03)
number of electron 97.9999962 magnetization
augmentation part 8.9487058 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3837
2.4917 1.1162 0.8799 0.8799 0.6520 0.6520 0.3386 0.3386 0.2721 0.2721
0.2397 0.2397 0.2476 0.1395 0.1280 0.1280 0.0840 0.0436 0.0507 0.0545
0.0767 0.0604 0.0698 0.0698 0.0679
free energy = -0.120433558156E+03 energy without entropy= -0.119901965042E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 27) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1699792E-03 (-0.1897184E-03)
number of electron 97.9999962 magnetization
augmentation part 8.9470899 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4142
2.4878 1.2184 1.2184 1.0499 0.7014 0.7014 0.4178 0.3391 0.3391 0.2721
0.2721 0.3034 0.2385 0.2385 0.1384 0.1280 0.1280 0.0840 0.0436 0.0507
0.0545 0.0604 0.0767 0.0698 0.0698 0.0679
free energy = -0.120433728135E+03 energy without entropy= -0.119910134965E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 28) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.9769187E-03 (-0.1548495E-03)
number of electron 97.9999963 magnetization
augmentation part 8.9394652 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4537
2.5265 1.6687 1.6687 0.8066 0.8066 0.7873 0.5723 0.4534 0.3388 0.3388
0.2721 0.2721 0.2884 0.2388 0.2388 0.1384 0.1280 0.1280 0.0840 0.0436
0.0507 0.0545 0.0604 0.0767 0.0698 0.0698 0.0679
free energy = -0.120432751217E+03 energy without entropy= -0.119894014406E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 29) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.6806188E-03 (-0.1035036E-03)
number of electron 97.9999963 magnetization
augmentation part 8.9386069 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4772
2.7039 2.1953 1.2885 0.9675 0.9675 0.6738 0.6738 0.4672 0.4672 0.3388
0.3388 0.2721 0.2721 0.2862 0.2388 0.2388 0.1385 0.1280 0.1280 0.0840
0.0436 0.0507 0.0545 0.0604 0.0767 0.0698 0.0698 0.0679
free energy = -0.120433431835E+03 energy without entropy= -0.119889300628E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 30) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.9457041E-03 (-0.2207734E-04)
number of electron 97.9999963 magnetization
augmentation part 8.9434435 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4916
2.6386 2.2488 1.3344 1.0266 1.0266 0.7491 0.7491 0.5455 0.5455 0.4353
0.3388 0.3388 0.2721 0.2721 0.2866 0.2388 0.2388 0.1384 0.1280 0.1280
0.0840 0.0436 0.0507 0.0545 0.0604 0.0767 0.0698 0.0698 0.0679
free energy = -0.120434377539E+03 energy without entropy= -0.119895414642E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 31) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) : 0.1516578E-03 (-0.4613249E-05)
number of electron 97.9999963 magnetization
augmentation part 8.9421013 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5293
2.9547 2.4628 1.4895 1.1276 1.1276 0.8331 0.8331 0.6017 0.6017 0.4450
0.4450 0.3387 0.3387 0.2721 0.2721 0.2867 0.2388 0.2388 0.1384 0.1280
0.1280 0.0840 0.0436 0.0507 0.0545 0.0604 0.0767 0.0698 0.0698 0.0679
free energy = -0.120434225882E+03 energy without entropy= -0.119894391463E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 32) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.6363594E-04 (-0.4833990E-05)
number of electron 97.9999963 magnetization
augmentation part 8.9391175 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5520
3.2978 2.4270 1.8313 1.0120 1.0120 0.9128 0.9128 0.6708 0.6708 0.4965
0.4965 0.3387 0.3387 0.4126 0.2721 0.2721 0.2867 0.2388 0.2388 0.1384
0.1280 0.1280 0.0840 0.0436 0.0507 0.0545 0.0604 0.0767 0.0698 0.0698
0.0679
free energy = -0.120434289518E+03 energy without entropy= -0.119892246865E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 33) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.1162322E-03 (-0.2231524E-05)
number of electron 97.9999963 magnetization
augmentation part 8.9392115 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5924
3.7247 2.4437 1.7051 1.7051 1.0503 0.9757 0.9757 0.7238 0.7238 0.5505
0.5505 0.3387 0.3387 0.4544 0.4165 0.2721 0.2721 0.2867 0.2388 0.2388
0.1384 0.1280 0.1280 0.0840 0.0436 0.0507 0.0545 0.0604 0.0767 0.0698
0.0698 0.0679
free energy = -0.120434405750E+03 energy without entropy= -0.119891394952E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 34) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.3968462E-04 (-0.7896731E-06)
number of electron 97.9999963 magnetization
augmentation part 8.9388120 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6229
4.2507 2.4284 1.8660 1.8660 1.0234 1.0234 1.0306 0.7625 0.7625 0.6033
0.6033 0.4833 0.4833 0.4108 0.3387 0.3387 0.2721 0.2721 0.2867 0.2388
0.2388 0.1384 0.1280 0.1280 0.0840 0.0436 0.0507 0.0545 0.0604 0.0767
0.0698 0.0698 0.0679
free energy = -0.120434445434E+03 energy without entropy= -0.119891336924E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 35) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.3516053E-04 (-0.1314327E-05)
number of electron 97.9999963 magnetization
augmentation part 8.9377508 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6620
4.5606 2.5875 2.2035 2.2035 1.0051 1.0051 0.8721 0.8721 0.7878 0.7878
0.6123 0.5854 0.5854 0.4699 0.3387 0.3387 0.4127 0.2721 0.2721 0.2867
0.2388 0.2388 0.1384 0.1280 0.1280 0.0840 0.0436 0.0507 0.0545 0.0767
0.0604 0.0698 0.0698 0.0679
free energy = -0.120434480595E+03 energy without entropy= -0.119890042971E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 36) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.6869270E-05 (-0.5566937E-06)
number of electron 97.9999963 magnetization
augmentation part 8.9377508 magnetization
free energy = -0.120434487464E+03 energy without entropy= -0.119890331352E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201 0.7089 0.6991
(the norm of the test charge is 1.0000)
1-112.0875 2 -79.9969 3 -40.5876 4 -42.6581 5 -41.7960
6 -42.8387 7 -41.5710 8 -42.6692 9 -43.0497 10 -44.4675
11 -41.1330 12 -41.3440 13 -40.7992 14 -42.9415 15 -40.4153
16 -41.3750 17 -41.1512 18 -41.4603 19 -40.3976 20 -40.7583
21 -42.5513 22 -41.1379 23 -41.3784 24 -44.2740 25 -41.6056
26 -40.5817 27 -42.4199 28 -41.0954 29 -73.8366 30 -74.0424
31 -75.1313 32 -74.4503 33 -61.7290 34 -60.3808 35 -59.8100
36 -59.6002 37 -61.6777 38 -59.8555 39 -60.5046 40 -62.4660
E-fermi : -5.5002 XC(G=0): -2.3344 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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41 -5.6851 2.03075
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43 -5.5917 1.69171
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53 -5.4552 0.62960
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56 -5.4145 0.34333
57 -5.3991 0.25376
58 -5.3802 0.15990
59 -5.3649 0.09719
60 -5.2535 -0.07089
61 -5.2098 -0.05946
62 -4.8113 -0.00001
63 -3.9224 -0.00000
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68 -1.7948 -0.00000
69 -1.7813 -0.00000
70 -1.2140 -0.00000
71 -1.0979 -0.00000
72 -0.4885 -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
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald -50.65441 -455.48193 509.02692 16.46203 -156.55628 86.48928
Hartree 1392.72772 853.95433 1876.26155 1.69045 -86.45705 -33.29350
E(xc) -353.78557 -353.06479 -353.36347 -0.09757 -0.81741 0.91062
Local -2430.21701 -1458.00787 -3464.57515 8.51173 238.93680 -39.24987
n-local -30.77023 -17.30660 -25.62743 -3.15463 -4.08113 -0.74381
augment 189.36377 187.29225 189.00743 0.20422 0.11714 -0.61074
Kinetic 1246.98331 1196.94903 1230.63027 -25.36312 8.60016 -22.50592
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -24.2445607 -33.5577083 -26.5320053 -1.7468967 -0.2577692 -9.0039417
in kB -11.5093587 -15.9304887 -12.5952526 -0.8292854 -0.1223680 -4.2743441
external PRESSURE = -13.3450333 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.484E+02 -.240E+03 0.103E+03 -.492E+02 0.246E+03 -.105E+03 0.304E+00 -.578E+01 0.160E+01 -.170E-01 -.182E-01 0.394E-02
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0.184E+02 -.464E+02 0.232E+02 -.184E+02 0.462E+02 -.230E+02 0.147E+01 -.267E+01 0.191E+01 0.120E-02 -.267E-03 -.118E-02
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0.617E+02 -.184E+02 0.481E+02 -.653E+02 0.214E+02 -.480E+02 0.661E+01 -.536E+01 0.175E+00 0.582E-02 -.218E-02 -.280E-02
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0.596E+00 0.517E+02 -.847E+01 -.646E+01 -.471E+02 0.199E+02 0.422E+01 -.302E+01 -.118E+02 0.842E-02 -.128E-02 -.619E-02
0.313E+02 0.133E+03 0.614E+01 -.292E+02 -.127E+03 -.658E+01 0.184E+01 0.476E+01 -.408E+00 -.293E-02 0.916E-03 0.341E-02
0.877E+02 -.485E+01 0.462E+02 -.932E+02 0.517E+01 -.502E+02 0.106E+02 -.510E+00 0.777E+01 0.324E-01 -.386E-02 0.223E-01
-.588E+02 0.147E+03 -.761E+02 0.537E+02 -.154E+03 0.729E+02 0.517E+01 0.789E+01 0.350E+01 -.769E-02 -.379E-02 -.176E-02
-.239E+02 0.151E+02 -.118E+02 0.399E+02 -.206E+02 0.150E+02 -.160E+02 0.547E+01 -.328E+01 0.247E-02 -.499E-03 0.386E-02
-.681E+02 0.561E+01 -.487E+02 0.740E+02 -.550E+01 0.528E+02 -.113E+02 0.190E+00 -.762E+01 -.291E-01 -.180E-02 -.162E-01
-.350E+02 -.283E+02 -.120E+03 0.340E+02 0.281E+02 0.116E+03 -.284E+01 -.180E+01 -.458E+01 0.478E-02 -.363E-03 -.504E-02
0.426E+01 0.706E+01 0.442E+01 -.432E+01 -.695E+01 -.460E+01 0.863E-01 -.167E+00 0.271E+00 0.119E-02 -.103E-02 0.173E-02
-----------------------------------------------------------------------------------------------
0.119E+02 0.129E+02 -.586E+01 -.666E-13 0.147E-12 0.888E-14 -.119E+02 -.129E+02 0.586E+01 -.918E-02 -.460E-02 0.318E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.73600 7.41664 7.85737 -0.547163 0.213656 -0.447733
-9.07796 -0.41211 23.90845 -0.283048 -1.929296 -0.893108
3.38491 4.90342 3.57360 0.216128 0.415436 -0.206659
2.43790 13.30458 3.60792 0.010368 -0.039336 0.007090
2.35504 5.94377 10.47346 1.417709 -2.909301 2.161839
2.40839 0.88485 9.82036 -0.948120 1.131447 0.075909
7.21058 4.83140 12.34380 0.050522 0.087156 -0.248148
2.35430 14.04087 1.92171 0.025771 -0.024254 -0.030254
11.22295 3.71450 3.67617 0.027495 -0.005723 0.059583
5.43901 15.37108 0.68159 0.041294 0.104392 -0.014958
5.59763 14.38831 4.78287 0.342248 -0.203816 0.298557
-0.28849 15.48079 7.40391 0.078878 0.104285 0.146772
6.49026 1.63170 4.04938 0.221270 0.069919 0.013535
2.42535 13.61718 2.74153 -0.040250 0.070914 0.037774
6.44132 5.07781 1.49278 0.200814 0.517832 -0.151522
12.38775 5.83825 1.78167 0.234086 0.410312 -0.201414
7.08740 9.24434 14.65369 0.000865 -0.008753 -0.001097
1.16002 4.61817 6.20612 0.165416 -0.145799 0.005952
6.70059 5.77842 1.31031 -0.193123 -0.462353 0.159253
7.20040 1.84866 4.19678 -0.083516 -0.058660 -0.105832
9.28748 6.29153 9.40004 0.345602 -0.563530 0.387718
5.06368 14.63964 4.34184 -0.388584 0.130840 -0.297524
12.73954 6.45145 1.48243 -0.231934 -0.425518 0.206391
14.61030 3.29786 0.45340 0.281351 0.271530 -0.407771
1.78126 4.67302 14.11220 -0.169405 -0.072306 -0.598269
3.68329 5.52145 3.22972 -0.208802 -0.406868 0.196631
5.67104 12.42415 8.01143 0.223086 2.013227 0.824431
13.95313 9.36524 6.33949 -0.026840 0.055851 -0.093932
6.29701 2.60925 0.50637 -3.990794 -10.357200 0.837043
14.13789 -11.82629 -16.85823 3.875965 1.965430 9.590050
0.06208 18.27371 40.13786 3.015226 -2.415975 0.220382
47.86396 -39.99568 26.12681 -1.988196 2.384169 -1.686228
1.69563 1.59212 10.46218 -1.635158 1.611335 -0.334778
5.82326 1.38341 0.60627 3.957146 10.214708 -0.844649
4.37957 2.70576 5.50919 5.160099 -0.194516 3.749690
8.46340 5.82167 8.81042 0.113891 0.232106 0.313767
12.28150 3.35927 3.90751 -0.022574 0.013309 -0.071144
35.65232 2.63180 -8.62502 -5.445731 0.300781 -3.531906
14.61280 3.40630 14.36048 -3.834489 -2.038622 -9.220231
-47.02963 56.78873 -12.28357 0.032496 -0.056809 0.094792
-----------------------------------------------------------------------------------
total drift: -0.000634 -0.003761 0.003175
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -120.4344874642 eV
energy without entropy= -119.8903313518 energy(sigma->0) = -120.25310209
d Force = 0.2970011E+01[ 0.119E+01, 0.475E+01] d Energy = 0.2429046E+01 0.541E+00
d Force =-0.1149529E+02[-0.217E+02,-0.126E+01] d Ewald =-0.1216235E+02 0.667E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.292E+02 g(Stress)= 0.000E+00
retain information from N= 4 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 0.1725
eigenvalue spectrum of G is 0.3116 0.3686 0.0025 0.0071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1677554E+01 (-0.1988899E+01)
number of electron 97.9999964 magnetization
augmentation part 9.0456470 magnetization
free energy = -0.122112034217E+03 energy without entropy= -0.121642891340E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 2) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.2103748E+02 (-0.6295205E+01)
number of electron 97.9999981 magnetization
augmentation part 8.8089290 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1791
0.1791
free energy = -0.143149510517E+03 energy without entropy= -0.142869029909E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 3) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1080236E+02 (-0.1334018E+01)
number of electron 97.9999961 magnetization
augmentation part 8.9658640 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1571
0.1571 0.1571
free energy = -0.132347152774E+03 energy without entropy= -0.132221155800E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 4) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.8959727E+01 (-0.1673911E+01)
number of electron 97.9999964 magnetization
augmentation part 8.7110628 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1325
0.1615 0.1615 0.0747
free energy = -0.123387425725E+03 energy without entropy= -0.123176179024E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 5) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1204974E+01 (-0.5977841E+00)
number of electron 97.9999964 magnetization
augmentation part 8.6929898 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1213
0.1628 0.1628 0.1102 0.0493
free energy = -0.122182452195E+03 energy without entropy= -0.121812863190E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 6) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1848353E+00 (-0.1173858E+00)
number of electron 97.9999951 magnetization
augmentation part 9.0007268 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1284
0.1987 0.1987 0.1338 0.0774 0.0334
free energy = -0.121997616848E+03 energy without entropy= -0.121539824898E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 7) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2807698E+00 (-0.6972712E-01)
number of electron 97.9999961 magnetization
augmentation part 8.8767704 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1338
0.2280 0.2280 0.1227 0.1227 0.0698 0.0317
free energy = -0.121716847025E+03 energy without entropy= -0.121210175644E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 8) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.3814660E-01 (-0.1067813E+00)
number of electron 97.9999976 magnetization
augmentation part 8.7444978 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1320
0.2426 0.2426 0.1529 0.1529 0.0672 0.0335 0.0325
free energy = -0.121678700425E+03 energy without entropy= -0.121194488071E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 9) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.9965741E-01 (-0.7562304E-01)
number of electron 97.9999953 magnetization
augmentation part 8.9909582 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1435
0.2859 0.2859 0.1904 0.1904 0.0802 0.0526 0.0312 0.0312
free energy = -0.121579043012E+03 energy without entropy= -0.121233518332E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 10) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2156415E-01 (-0.1508240E-01)
number of electron 97.9999958 magnetization
augmentation part 8.9144137 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1474
0.3227 0.3227 0.1878 0.1878 0.1056 0.0715 0.0671 0.0307 0.0307
free energy = -0.121557478866E+03 energy without entropy= -0.121153724248E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 11) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.3020415E-01 (-0.1199269E-01)
number of electron 97.9999956 magnetization
augmentation part 8.9539321 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1774
0.4493 0.4493 0.2166 0.2166 0.1749 0.0752 0.0752 0.0552 0.0308 0.0308
free energy = -0.121587683021E+03 energy without entropy= -0.121156105038E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 12) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.2688763E-01 (-0.1378563E-01)
number of electron 97.9999960 magnetization
augmentation part 8.8940652 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2139
0.6588 0.6588 0.2438 0.2438 0.1426 0.1426 0.0811 0.0633 0.0564 0.0308
0.0308
free energy = -0.121614570647E+03 energy without entropy= -0.121082508282E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 13) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.2068184E-01 (-0.4154338E-01)
number of electron 97.9999963 magnetization
augmentation part 8.9009631 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2309
0.8013 0.8013 0.2576 0.2576 0.1633 0.1633 0.0819 0.0706 0.0591 0.0536
0.0308 0.0308
free energy = -0.121635252489E+03 energy without entropy= -0.121081323863E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 14) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1346222E+00 (-0.1512314E-01)
number of electron 97.9999969 magnetization
augmentation part 8.9090178 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2378
0.8419 0.8419 0.2664 0.2664 0.1997 0.1754 0.1754 0.0790 0.0716 0.0308
0.0308 0.0582 0.0543
free energy = -0.121500630245E+03 energy without entropy= -0.120871867176E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 15) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.3207336E-01 (-0.2136229E-01)
number of electron 97.9999971 magnetization
augmentation part 8.9094149 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2401
0.9851 0.5668 0.5668 0.2583 0.2583 0.1701 0.1701 0.0308 0.0308 0.0793
0.0722 0.0629 0.0571 0.0530
free energy = -0.121532703606E+03 energy without entropy= -0.120981410528E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 16) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.7601788E-02 (-0.1312913E-01)
number of electron 97.9999968 magnetization
augmentation part 8.9742565 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2373
1.1820 0.5404 0.5404 0.2548 0.2548 0.1689 0.1689 0.0815 0.0815 0.0691
0.0308 0.0308 0.0576 0.0537 0.0444
free energy = -0.121525101818E+03 energy without entropy= -0.120961512721E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 17) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2144166E-01 (-0.8351636E-03)
number of electron 97.9999967 magnetization
augmentation part 8.9689255 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2323
1.2473 0.5283 0.5283 0.2520 0.2520 0.1679 0.1679 0.0949 0.0949 0.0308
0.0308 0.0794 0.0720 0.0608 0.0562 0.0531
free energy = -0.121503660157E+03 energy without entropy= -0.120937789565E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 18) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.7302378E-02 (-0.1016379E-02)
number of electron 97.9999966 magnetization
augmentation part 8.9734436 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2834
1.3311 0.7444 0.7444 0.5030 0.2602 0.2602 0.1778 0.1778 0.1741 0.0308
0.0308 0.0816 0.0682 0.0682 0.0580 0.0544 0.0524
free energy = -0.121496357778E+03 energy without entropy= -0.120925924772E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 19) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.5290894E-02 (-0.3716152E-02)
number of electron 97.9999963 magnetization
augmentation part 8.9837690 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2903
1.4334 0.8168 0.8168 0.5776 0.2596 0.2596 0.1771 0.1771 0.1663 0.0953
0.0308 0.0308 0.0820 0.0685 0.0685 0.0580 0.0545 0.0525
free energy = -0.121491066884E+03 energy without entropy= -0.120937339956E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 20) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1285905E-01 (-0.1247356E-02)
number of electron 97.9999962 magnetization
augmentation part 8.9802164 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3194
1.7048 0.7397 0.7397 0.7875 0.5268 0.2600 0.2600 0.1772 0.1772 0.1721
0.0308 0.0308 0.0811 0.0811 0.0679 0.0679 0.0578 0.0545 0.0525
free energy = -0.121503925933E+03 energy without entropy= -0.120949045008E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 21) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.4120717E-02 (-0.6860788E-03)
number of electron 97.9999963 magnetization
augmentation part 8.9570066 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3468
2.1881 0.7270 0.7270 0.7025 0.7025 0.2603 0.2603 0.3209 0.1771 0.1771
0.1689 0.0308 0.0308 0.0816 0.0804 0.0679 0.0679 0.0578 0.0545 0.0525
free energy = -0.121508046650E+03 energy without entropy= -0.120944460855E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 22) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1888054E-02 (-0.1866972E-02)
number of electron 97.9999963 magnetization
augmentation part 8.9677738 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3468
2.2825 0.7271 0.7271 0.7503 0.7503 0.3679 0.2602 0.2602 0.1770 0.1770
0.1693 0.1088 0.0308 0.0308 0.0815 0.0804 0.0680 0.0680 0.0578 0.0545
0.0525
free energy = -0.121506158596E+03 energy without entropy= -0.120963890609E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 23) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.9868974E-03 (-0.1801949E-03)
number of electron 97.9999963 magnetization
augmentation part 8.9693120 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3490
2.2645 0.8429 0.8429 0.7222 0.7222 0.4374 0.2603 0.2603 0.1769 0.1769
0.2033 0.1697 0.0308 0.0308 0.0525 0.0545 0.0578 0.0680 0.0680 0.0813
0.0808 0.0753
free energy = -0.121507145493E+03 energy without entropy= -0.120967177398E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 24) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1578305E-02 (-0.2021467E-03)
number of electron 97.9999963 magnetization
augmentation part 8.9625608 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3919
2.4146 1.1488 0.9441 0.7308 0.7308 0.7287 0.4507 0.2603 0.2603 0.2247
0.1768 0.1768 0.1685 0.0308 0.0308 0.0525 0.0545 0.0578 0.0816 0.0804
0.0680 0.0680 0.0742
free energy = -0.121505567188E+03 energy without entropy= -0.120953932139E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 25) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1558509E-03 (-0.5865881E-04)
number of electron 97.9999963 magnetization
augmentation part 8.9637368 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4106
2.5287 1.1342 1.1342 0.7328 0.7328 0.7219 0.5304 0.4753 0.2603 0.2603
0.2227 0.1768 0.1768 0.1686 0.0308 0.0308 0.0525 0.0545 0.0578 0.0816
0.0804 0.0680 0.0680 0.0742
free energy = -0.121505723039E+03 energy without entropy= -0.120953983233E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 26) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.4077185E-04 (-0.7552107E-05)
number of electron 97.9999963 magnetization
augmentation part 8.9636395 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4375
2.5327 1.4118 0.9425 0.9425 0.7318 0.7318 0.6881 0.6309 0.4619 0.2603
0.2603 0.2230 0.1768 0.1768 0.1686 0.0308 0.0308 0.0525 0.0545 0.0578
0.0816 0.0804 0.0680 0.0680 0.0742
free energy = -0.121505763811E+03 energy without entropy= -0.120950725309E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 27) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1536303E-03 (-0.2474329E-04)
number of electron 97.9999963 magnetization
augmentation part 8.9652899 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4495
2.5612 1.5702 0.9597 0.8836 0.8836 0.7321 0.7321 0.5312 0.5312 0.4370
0.2603 0.2603 0.2229 0.1768 0.1768 0.1686 0.0308 0.0308 0.0525 0.0545
0.0578 0.0816 0.0804 0.0680 0.0680 0.0742
free energy = -0.121505917441E+03 energy without entropy= -0.120953404733E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 28) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) : 0.1006304E-03 (-0.1466137E-04)
number of electron 97.9999963 magnetization
augmentation part 8.9644800 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4753
2.5488 1.8364 1.1451 1.1451 0.7319 0.7319 0.6703 0.6703 0.5296 0.5296
0.4309 0.2603 0.2603 0.2229 0.1768 0.1768 0.1686 0.0308 0.0308 0.0525
0.0545 0.0578 0.0816 0.0804 0.0680 0.0680 0.0742
free energy = -0.121505816811E+03 energy without entropy= -0.120951108183E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 29) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.4059334E-04 (-0.5877381E-06)
number of electron 97.9999963 magnetization
augmentation part 8.9644557 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5053
2.6550 1.7591 1.7591 0.9119 0.9119 0.7319 0.7319 0.7394 0.6062 0.6062
0.4677 0.4041 0.2603 0.2603 0.2229 0.1768 0.1768 0.1686 0.0308 0.0308
0.0525 0.0545 0.0578 0.0816 0.0804 0.0680 0.0680 0.0742
free energy = -0.121505857404E+03 energy without entropy= -0.120951166157E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 30) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.7689092E-05 (-0.6434849E-06)
number of electron 97.9999963 magnetization
augmentation part 8.9644557 magnetization
free energy = -0.121505865094E+03 energy without entropy= -0.120951152816E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201 0.7089 0.6991
(the norm of the test charge is 1.0000)
1-112.1048 2 -79.9963 3 -40.6262 4 -42.6823 5 -42.1261
6 -42.9048 7 -41.5954 8 -42.6940 9 -43.0712 10 -44.4604
11 -41.0122 12 -41.3651 13 -40.6985 14 -42.9596 15 -40.4623
16 -41.4412 17 -41.1741 18 -41.4821 19 -40.4469 20 -40.6555
21 -42.5722 22 -41.0160 23 -41.4436 24 -44.2944 25 -41.6301
26 -40.6220 27 -42.3484 28 -41.1152 29 -73.8226 30 -74.0442
31 -75.1742 32 -74.3747 33 -61.7643 34 -60.3665 35 -59.4571
36 -59.6187 37 -61.6952 38 -59.5008 39 -60.5037 40 -62.4846
E-fermi : -5.5167 XC(G=0): -2.3323 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.6325 2.00000
2 -26.6079 2.00000
3 -26.4776 2.00000
4 -26.4272 2.00000
5 -26.3275 2.00000
6 -21.1942 2.00000
7 -21.0434 2.00000
8 -20.5828 2.00000
9 -18.2949 2.00000
10 -17.3369 2.00000
11 -16.6598 2.00000
12 -16.0459 2.00000
13 -15.9956 2.00000
14 -15.3451 2.00000
15 -14.7835 2.00000
16 -14.6228 2.00000
17 -13.9836 2.00000
18 -12.6679 2.00000
19 -10.9299 2.00000
20 -10.1697 2.00000
21 -9.9641 2.00000
22 -9.4599 2.00000
23 -9.3499 2.00000
24 -9.2828 2.00000
25 -9.0842 2.00000
26 -8.7784 2.00000
27 -8.7317 2.00000
28 -8.3289 2.00000
29 -8.1562 2.00000
30 -7.9489 2.00000
31 -7.8066 2.00000
32 -7.7781 2.00000
33 -7.6856 2.00000
34 -7.6661 2.00000
35 -7.6341 2.00000
36 -6.8272 2.00000
37 -6.0976 2.00031
38 -5.8855 2.02558
39 -5.7582 2.07082
40 -5.7101 2.04276
41 -5.6942 2.01851
42 -5.6816 1.99224
43 -5.6063 1.68054
44 -5.5797 1.50531
45 -5.5756 1.47570
46 -5.5483 1.26430
47 -5.5470 1.25324
48 -5.5317 1.12714
49 -5.5254 1.07361
50 -5.5022 0.87839
51 -5.4790 0.68776
52 -5.4731 0.64077
53 -5.4715 0.62811
54 -5.4477 0.45283
55 -5.4444 0.43077
56 -5.4300 0.33761
57 -5.4150 0.25102
58 -5.3938 0.14758
59 -5.3838 0.10651
60 -5.2745 -0.07085
61 -5.1329 -0.02059
62 -4.8028 -0.00001
63 -3.8426 -0.00000
64 -3.4077 -0.00000
65 -2.6617 -0.00000
66 -2.2749 -0.00000
67 -1.8741 -0.00000
68 -1.7799 -0.00000
69 -1.7673 -0.00000
70 -0.6545 -0.00000
71 -0.5563 -0.00000
72 -0.4328 -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
-25.957 -0.003 0.089 -0.081 -0.002 8.068 0.002 -0.043
-0.003 -25.905 -0.050 -0.072 0.084 0.002 8.043 0.024
0.089 -0.050 -25.950 0.003 0.060 -0.043 0.024 8.064
-0.081 -0.072 0.003 -26.004 0.006 0.039 0.035 -0.001
-0.002 0.084 0.060 0.006 -25.951 0.001 -0.040 -0.029
8.068 0.002 -0.043 0.039 0.001 2.191 0.001 0.016
0.002 8.043 0.024 0.035 -0.040 0.001 2.201 -0.009
-0.043 0.024 8.064 -0.001 -0.029 0.016 -0.009 2.192
0.039 0.035 -0.001 8.091 -0.002 -0.016 -0.014 0.000
0.001 -0.040 -0.029 -0.002 8.066 0.000 0.016 0.010
-0.004 -0.004 -0.001 0.001 -0.002 0.014 0.016 0.000
0.014 0.016 0.001 -0.002 0.010 -0.026 -0.029 -0.000
-0.002 -0.002 0.001 -0.000 0.001 0.007 0.008 0.005
-0.000 -0.001 -0.002 -0.002 -0.000 -0.001 -0.010 0.006
-0.001 -0.000 0.001 -0.002 -0.002 -0.010 -0.001 -0.003
-0.003 -0.002 0.001 -0.000 0.002 0.011 0.013 0.009
-0.000 -0.002 -0.003 -0.004 -0.000 -0.002 -0.017 0.011
-0.002 -0.000 0.002 -0.003 -0.004 -0.016 -0.002 -0.005
total augmentation occupancy for first ion, spin component: 1
2.003 0.002 0.000 -0.001 0.001 0.010 0.008 0.003 -0.004 0.004 -0.010 -0.013 0.073 -0.030 0.007 -0.037
0.002 2.003 0.001 -0.001 0.001 0.008 0.013 0.001 -0.005 0.007 -0.012 -0.015 0.082 -0.017 -0.030 -0.041
0.000 0.001 2.001 0.000 -0.000 0.003 0.001 0.004 -0.000 0.002 -0.001 -0.001 0.002 -0.008 -0.019 0.001
-0.001 -0.001 0.000 2.002 -0.000 -0.004 -0.005 -0.000 0.005 -0.001 0.005 0.003 -0.031 0.027 0.012 0.015
0.001 0.001 -0.000 -0.000 2.002 0.004 0.007 0.002 -0.001 0.008 -0.006 -0.009 0.027 -0.036 -0.016 -0.011
0.010 0.008 0.003 -0.004 0.004 0.024 0.017 0.012 -0.012 0.012 -0.031 -0.009 0.192 -0.064 -0.146 -0.051
0.008 0.013 0.001 -0.005 0.007 0.017 0.036 0.002 -0.012 0.025 -0.040 -0.012 0.255 -0.208 -0.066 -0.070
0.003 0.001 0.004 -0.000 0.002 0.012 0.002 0.014 0.001 0.011 -0.010 -0.003 0.113 0.047 -0.060 -0.026
-0.004 -0.005 -0.000 0.005 -0.001 -0.012 -0.012 0.001 0.011 -0.000 0.029 0.005 -0.067 0.086 0.084 0.022
0.004 0.007 0.002 -0.001 0.008 0.012 0.025 0.011 -0.000 0.031 -0.020 -0.009 0.249 -0.090 -0.015 -0.062
-0.010 -0.012 -0.001 0.005 -0.006 -0.031 -0.040 -0.010 0.029 -0.020 2.000 0.015 -0.139 0.141 0.140 0.129
-0.013 -0.015 -0.001 0.003 -0.009 -0.009 -0.012 -0.003 0.005 -0.009 0.015 0.005 -0.100 0.055 0.040 0.029
0.073 0.082 0.002 -0.031 0.027 0.192 0.255 0.113 -0.067 0.249 -0.139 -0.100 2.516 -1.023 -0.812 -0.639
-0.030 -0.017 -0.008 0.027 -0.036 -0.064 -0.208 0.047 0.086 -0.090 0.141 0.055 -1.023 1.483 0.255 0.291
0.007 -0.030 -0.019 0.012 -0.016 -0.146 -0.066 -0.060 0.084 -0.015 0.140 0.040 -0.812 0.255 1.065 0.209
-0.037 -0.041 0.001 0.015 -0.011 -0.051 -0.070 -0.026 0.022 -0.062 0.129 0.029 -0.639 0.291 0.209 0.182
0.014 0.003 0.006 -0.013 0.019 0.026 0.046 -0.000 -0.022 0.023 -0.093 -0.017 0.288 -0.271 -0.117 -0.094
-0.010 0.014 0.009 -0.004 0.008 0.030 0.024 0.009 -0.020 0.009 -0.080 -0.013 0.207 -0.117 -0.192 -0.069
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald -44.18147 -449.33459 512.05092 14.90147 -157.03114 90.47279
Hartree 1394.71988 862.83825 1881.26690 2.46308 -84.78989 -36.02644
E(xc) -354.35877 -353.62672 -353.95637 -0.10471 -0.80914 0.91502
Local -2435.87477 -1475.26592 -3472.18555 8.53795 236.56059 -36.76338
n-local -32.12284 -20.19444 -27.50967 -3.31658 -4.06733 -0.03219
augment 189.27109 187.35025 188.93611 0.22476 0.16663 -0.62459
Kinetic 1247.33372 1203.35123 1233.93539 -24.24211 9.10397 -26.14195
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -23.1052983 -32.7740825 -25.3544078 -1.5361349 -0.8663183 -8.2007383
in kB -10.9685289 -15.5584865 -12.0362244 -0.7292327 -0.4112579 -3.8930480
external PRESSURE = -12.8544133 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.481E+02 -.240E+03 0.103E+03 -.490E+02 0.246E+03 -.105E+03 0.301E+00 -.584E+01 0.162E+01 0.425E-02 0.105E-01 -.320E-02
-.248E+02 0.444E+02 -.278E+02 0.257E+02 -.401E+02 0.295E+02 -.118E+01 -.619E+01 -.261E+01 0.314E-02 -.254E-02 0.586E-02
0.144E+02 0.575E+01 -.507E+01 -.162E+02 -.958E+01 0.724E+01 0.189E+01 0.400E+01 -.224E+01 -.146E-02 0.572E-03 -.965E-03
0.414E+01 0.142E+02 -.155E+02 -.410E+01 -.151E+02 0.178E+02 -.320E-01 0.803E+00 -.231E+01 -.640E-03 -.127E-03 -.101E-03
0.198E+02 -.495E+02 0.253E+02 -.205E+02 0.505E+02 -.259E+02 0.178E+01 -.328E+01 0.233E+01 -.852E-03 0.712E-03 -.115E-03
-.195E+02 0.333E+02 0.181E+02 0.213E+02 -.349E+02 -.202E+02 -.278E+01 0.275E+01 0.228E+01 -.373E-03 -.259E-03 0.567E-03
-.447E+01 -.241E+01 -.468E+01 0.450E+01 0.246E+01 0.446E+01 0.247E-01 0.363E-01 -.338E-01 0.268E-03 -.279E-03 0.251E-03
0.578E+01 0.737E+00 0.171E+02 -.596E+01 0.332E+00 -.192E+02 0.207E+00 -.110E+01 0.208E+01 -.613E-03 0.250E-03 -.580E-03
0.334E+02 -.107E+02 0.722E+01 -.384E+02 0.123E+02 -.824E+01 0.491E+01 -.163E+01 0.107E+01 0.104E-01 -.322E-02 0.225E-02
0.161E+02 0.562E+02 0.301E+00 -.182E+02 -.618E+02 0.979E-01 0.211E+01 0.559E+01 -.409E+00 -.914E-04 -.214E-03 -.725E-03
-.166E+02 0.217E+02 -.920E+01 0.203E+02 -.235E+02 0.124E+02 -.371E+01 0.169E+01 -.312E+01 0.383E-03 -.101E-02 0.978E-05
0.663E+01 0.918E+01 0.444E+01 -.657E+01 -.907E+01 -.431E+01 0.127E-01 -.160E-01 0.112E-01 -.114E-02 0.698E-03 -.435E-03
0.656E+01 0.125E+02 0.926E+01 -.111E+02 -.139E+02 -.102E+02 0.473E+01 0.140E+01 0.925E+00 0.159E-02 -.721E-03 -.138E-02
0.340E+01 0.980E+01 0.239E+01 -.328E+01 -.100E+02 -.254E+01 -.158E+00 0.281E+00 0.183E+00 -.601E-03 0.189E-04 -.383E-03
0.286E+01 0.245E+01 -.494E+01 -.444E+01 -.677E+01 0.599E+01 0.167E+01 0.455E+01 -.113E+01 0.412E-03 0.685E-04 -.496E-03
0.107E+02 0.583E+01 -.676E+01 -.129E+02 -.958E+01 0.857E+01 0.227E+01 0.392E+01 -.190E+01 0.131E-03 -.235E-02 0.193E-02
-.127E+01 -.483E+01 -.806E+00 0.126E+01 0.481E+01 0.800E+00 0.313E-02 0.114E-01 0.495E-02 -.181E-03 0.108E-03 -.167E-03
0.658E+01 -.645E+01 0.318E+01 -.642E+01 0.630E+01 -.317E+01 -.176E-02 0.107E-01 -.847E-02 -.243E-02 0.202E-05 -.434E-03
-.101E+02 -.305E+02 0.581E+01 0.117E+02 0.348E+02 -.693E+01 -.165E+01 -.446E+01 0.120E+01 0.435E-03 0.116E-03 -.381E-03
-.324E+02 -.134E-01 -.309E+00 0.370E+02 0.143E+01 0.123E+01 -.465E+01 -.146E+01 -.102E+01 0.235E-02 -.302E-03 -.881E-03
-.519E+02 -.822E+01 -.410E+02 0.561E+02 0.978E+01 0.442E+02 -.387E+01 -.211E+01 -.281E+01 0.197E-02 0.331E-04 0.845E-03
0.150E+02 0.791E+01 0.142E+02 -.188E+02 -.610E+01 -.173E+02 0.369E+01 -.179E+01 0.298E+01 -.172E-04 -.995E-03 -.443E-03
-.776E+01 -.256E+02 0.778E+01 0.993E+01 0.294E+02 -.963E+01 -.226E+01 -.396E+01 0.194E+01 -.819E-04 -.173E-02 0.123E-02
0.110E+01 0.506E+01 -.541E+02 -.876E+00 -.540E+01 0.595E+02 0.649E-01 0.615E+00 -.576E+01 -.118E-02 -.114E-03 0.135E-02
-.796E+01 -.126E+02 -.893E+01 0.787E+01 0.126E+02 0.834E+01 -.885E-01 -.308E-01 0.962E-02 -.562E-03 -.104E-03 0.289E-03
-.252E+01 -.267E+02 0.113E+02 0.436E+01 0.305E+02 -.135E+02 -.194E+01 -.395E+01 0.220E+01 -.973E-03 0.567E-03 -.798E-03
0.180E+01 0.174E+02 0.407E+01 -.160E+01 -.155E+02 -.332E+01 0.277E-01 0.204E+00 0.903E-01 0.278E-03 0.730E-03 0.982E-03
-.960E+00 -.290E+01 -.941E+00 0.946E+00 0.295E+01 0.864E+00 -.127E-01 0.868E-02 -.168E-01 -.162E-03 -.555E-03 0.116E-04
-.688E+02 -.116E+03 0.292E+02 0.785E+02 0.141E+03 -.313E+02 -.137E+02 -.354E+02 0.295E+01 0.142E-02 -.514E-03 -.290E-02
0.917E+02 0.311E+02 0.961E+02 -.102E+03 -.363E+02 -.121E+03 0.142E+02 0.718E+01 0.341E+02 -.178E-02 -.308E-03 0.107E-02
0.630E+02 -.188E+02 0.480E+02 -.668E+02 0.220E+02 -.480E+02 0.711E+01 -.591E+01 0.339E+00 -.426E-02 -.145E-03 -.996E-03
-.265E+02 -.354E+02 -.232E+02 0.371E+02 0.190E+02 0.331E+02 -.122E+02 0.182E+02 -.112E+02 -.192E-02 0.567E-04 0.119E-02
-.609E+00 0.530E+02 -.912E+01 -.497E+01 -.486E+02 0.199E+02 0.375E+01 -.256E+01 -.113E+02 -.279E-02 -.958E-04 0.145E-02
0.313E+02 0.132E+03 0.624E+01 -.292E+02 -.127E+03 -.668E+01 0.184E+01 0.477E+01 -.412E+00 0.238E-03 -.581E-03 -.277E-02
0.983E+02 -.559E+01 0.537E+02 -.103E+03 0.594E+01 -.572E+02 0.944E+01 -.497E+00 0.689E+01 -.918E-02 0.994E-04 -.510E-02
-.587E+02 0.146E+03 -.762E+02 0.536E+02 -.154E+03 0.730E+02 0.518E+01 0.782E+01 0.352E+01 0.396E-02 -.227E-02 0.112E-02
-.240E+02 0.151E+02 -.118E+02 0.400E+02 -.206E+02 0.150E+02 -.160E+02 0.546E+01 -.327E+01 -.774E-03 0.789E-03 0.283E-03
-.787E+02 0.608E+01 -.562E+02 0.837E+02 -.595E+01 0.599E+02 -.994E+01 0.145E+00 -.678E+01 0.928E-02 -.182E-02 0.682E-02
-.356E+02 -.287E+02 -.121E+03 0.346E+02 0.285E+02 0.116E+03 -.284E+01 -.181E+01 -.457E+01 -.297E-02 -.794E-03 0.344E-02
0.427E+01 0.705E+01 0.443E+01 -.432E+01 -.694E+01 -.460E+01 0.865E-01 -.167E+00 0.272E+00 0.498E-04 0.159E-02 0.649E-03
-----------------------------------------------------------------------------------------------
0.118E+02 0.128E+02 -.615E+01 0.444E-14 -.870E-13 -.320E-13 -.118E+02 -.128E+02 0.615E+01 0.551E-02 -.412E-02 0.836E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.73600 7.41664 7.85737 -0.550539 0.209757 -0.450252
-9.07989 -0.42537 23.90236 -0.282901 -1.970839 -0.893074
3.38686 4.90723 3.57166 0.103955 0.182416 -0.076803
2.43797 13.30433 3.60794 0.010557 -0.035537 0.001367
2.36870 5.91678 10.49317 1.060652 -2.299949 1.742021
2.40188 0.89261 9.82102 -0.999012 1.180817 0.155427
7.21092 4.83199 12.34212 0.051962 0.087557 -0.250136
2.35448 14.04070 1.92154 0.025577 -0.026574 -0.023469
11.22329 3.71441 3.67660 -0.004288 0.004327 0.052752
5.43914 15.37140 0.68153 0.033965 0.082979 -0.010755
5.60107 14.38640 4.78581 0.082404 -0.083192 0.084198
-0.28796 15.48149 7.40489 0.075109 0.099551 0.141886
6.49215 1.63229 4.04955 0.140022 0.043243 -0.004948
2.42508 13.61765 2.74179 -0.039930 0.069768 0.037127
6.44314 5.08255 1.49143 0.093661 0.228794 -0.075201
12.38992 5.84205 1.77980 0.095438 0.169629 -0.084482
7.08741 9.24428 14.65368 0.000627 -0.008757 -0.001413
1.16113 4.61718 6.20615 0.157386 -0.141244 0.004897
6.69883 5.77405 1.31171 -0.086447 -0.173865 0.083035
7.19948 1.84813 4.19595 0.014959 -0.039395 -0.101236
9.28974 6.28769 9.40261 0.355726 -0.555546 0.395739
5.05994 14.64105 4.33890 -0.129384 0.009007 -0.083272
12.73738 6.44755 1.48433 -0.093868 -0.184546 0.088748
14.61221 3.29971 0.45071 0.286887 0.271349 -0.364382
1.78026 4.67259 14.10804 -0.176960 -0.066659 -0.588515
3.68139 5.51770 3.23160 -0.097077 -0.174335 0.066987
5.67257 12.43795 8.01708 0.226232 2.045946 0.835213
13.95295 9.36562 6.33886 -0.027145 0.055866 -0.094201
6.29699 2.60901 0.50632 -3.993525 -10.362607 0.834623
14.13730 -11.82747 -16.85444 3.858371 1.968403 9.458288
0.08287 18.25686 40.13947 3.262002 -2.685935 0.280601
47.84642 -39.97222 26.11042 -1.611902 1.769773 -1.266194
1.68423 1.60341 10.45966 -1.838748 1.837925 -0.485474
5.82320 1.38308 0.60623 3.967229 10.242437 -0.847269
4.41494 2.70447 5.53489 4.590893 -0.146850 3.367209
8.46426 5.82324 8.81261 0.104820 0.222666 0.308540
12.28120 3.35941 3.90700 0.010933 0.001340 -0.062945
35.61497 2.63387 -8.64923 -4.885486 0.271174 -3.143934
14.61357 3.40694 14.35915 -3.824582 -2.042036 -9.125990
-47.02941 56.78834 -12.28293 0.032427 -0.056859 0.095287
-----------------------------------------------------------------------------------
total drift: 0.008303 -0.002657 0.008250
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -121.5058650935 eV
energy without entropy= -120.9511528162 energy(sigma->0) = -121.32096100
d Force = 0.1061883E+01[ 0.100E+01, 0.112E+01] d Energy = 0.1071378E+01-0.949E-02
d Force =-0.1566585E+02[-0.164E+02,-0.149E+02] d Ewald =-0.1564427E+02-0.216E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.279E+02 g(Stress)= 0.000E+00
retain information from N= 5 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 0.6565
eigenvalue spectrum of G is 2.2399 0.0027 0.0109 0.5145 0.5145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.2092413E+00 (-0.1093024E+02)
number of electron 97.9999963 magnetization
augmentation part 8.8787689 magnetization
free energy = -0.121296616079E+03 energy without entropy= -0.120835243308E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 2) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.3615804E+02 (-0.5670401E+01)
number of electron 97.9999987 magnetization
augmentation part 8.5690868 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2385
0.2385
free energy = -0.157454651587E+03 energy without entropy= -0.157361689666E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 3) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2206985E+02 (-0.1485660E+02)
number of electron 97.9999931 magnetization
augmentation part 9.7642459 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2046
0.2046 0.2046
free energy = -0.135384803147E+03 energy without entropy= -0.135311197767E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 4) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.9002602E+01 (-0.1884795E+01)
number of electron 97.9999949 magnetization
augmentation part 9.1876082 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1745
0.2127 0.2127 0.0981
free energy = -0.126382200799E+03 energy without entropy= -0.126433788950E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 5) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2016143E+01 (-0.1959771E+01)
number of electron 97.9999947 magnetization
augmentation part 9.1711445 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1836
0.2294 0.2294 0.1983 0.0773
free energy = -0.124366057617E+03 energy without entropy= -0.124174262154E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 6) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.7474089E+00 (-0.4787105E+00)
number of electron 97.9999979 magnetization
augmentation part 8.7422506 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1847
0.3144 0.3144 0.1644 0.0652 0.0652
free energy = -0.123618648699E+03 energy without entropy= -0.123362950261E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 7) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1387418E+01 (-0.1912957E+00)
number of electron 97.9999956 magnetization
augmentation part 9.1364350 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1928
0.3825 0.3825 0.1317 0.1317 0.0815 0.0472
free energy = -0.122231230419E+03 energy without entropy= -0.122006739704E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 8) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.9634551E+00 (-0.1838985E+00)
number of electron 97.9999962 magnetization
augmentation part 8.8903564 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2133
0.4431 0.4431 0.2017 0.2017 0.0743 0.0743 0.0550
free energy = -0.121267775282E+03 energy without entropy= -0.121076592729E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 9) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.7625873E+00 (-0.1825898E+00)
number of electron 97.9999956 magnetization
augmentation part 9.1562291 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1963
0.4529 0.4529 0.2033 0.2033 0.0761 0.0761 0.0584 0.0473
free energy = -0.120505187992E+03 energy without entropy= -0.120156263902E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 10) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2379496E+00 (-0.1564517E+00)
number of electron 97.9999956 magnetization
augmentation part 9.1027609 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1894
0.4758 0.4758 0.1919 0.1919 0.1053 0.1053 0.0670 0.0506 0.0412
free energy = -0.120267238379E+03 energy without entropy= -0.119996709545E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 11) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2009876E+00 (-0.1118078E-01)
number of electron 97.9999959 magnetization
augmentation part 9.0632717 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1876
0.4994 0.4994 0.1930 0.1930 0.1286 0.1286 0.0743 0.0587 0.0587 0.0422
free energy = -0.120066250808E+03 energy without entropy= -0.119744622864E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 12) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2734321E+00 (-0.6532815E-02)
number of electron 97.9999961 magnetization
augmentation part 8.9921214 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2296
0.6276 0.6276 0.2864 0.2864 0.1873 0.1873 0.0824 0.0824 0.0579 0.0579
0.0418
free energy = -0.119792818719E+03 energy without entropy= -0.119418867426E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 13) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2998100E+00 (-0.1352882E-01)
number of electron 97.9999961 magnetization
augmentation part 8.9821137 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2566
0.8078 0.8078 0.3410 0.3410 0.1931 0.1931 0.0877 0.0877 0.0583 0.0583
0.0618 0.0418
free energy = -0.119493008680E+03 energy without entropy= -0.119125833409E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 14) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1113339E+00 (-0.1355567E+00)
number of electron 97.9999961 magnetization
augmentation part 8.9714155 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2431
0.8101 0.8101 0.3348 0.3348 0.1990 0.1990 0.1045 0.0854 0.0621 0.0621
0.0583 0.0583 0.0417
free energy = -0.119381674800E+03 energy without entropy= -0.118864262646E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 15) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.9675013E-01 (-0.3631336E-01)
number of electron 97.9999960 magnetization
augmentation part 8.9362219 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2375
0.7605 0.7605 0.5136 0.2438 0.2438 0.1622 0.1622 0.0955 0.0955 0.0673
0.0673 0.0418 0.0555 0.0555
free energy = -0.119478424931E+03 energy without entropy= -0.118996815234E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 16) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.2496963E+00 (-0.6440612E-01)
number of electron 97.9999965 magnetization
augmentation part 8.8906978 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2351
0.7682 0.7682 0.4925 0.2512 0.2512 0.2022 0.1706 0.1706 0.0876 0.0876
0.0637 0.0637 0.0418 0.0539 0.0539
free energy = -0.119228728649E+03 energy without entropy= -0.118688993487E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 17) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1618947E-01 (-0.1259229E-01)
number of electron 97.9999961 magnetization
augmentation part 8.9863198 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2479
0.7964 0.7964 0.4660 0.4660 0.2890 0.2890 0.1763 0.1763 0.0864 0.0864
0.0666 0.0666 0.0418 0.0558 0.0558 0.0526
free energy = -0.119244918114E+03 energy without entropy= -0.118726061686E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 18) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.4293238E-01 (-0.6333368E-01)
number of electron 97.9999962 magnetization
augmentation part 8.9595031 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2755
0.9343 0.9343 0.5947 0.5947 0.3034 0.3034 0.1842 0.1842 0.1281 0.0883
0.0883 0.0782 0.0615 0.0575 0.0575 0.0418 0.0489
free energy = -0.119287850490E+03 energy without entropy= -0.118740108058E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 19) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.2936952E-01 (-0.7169085E-01)
number of electron 97.9999967 magnetization
augmentation part 8.8755497 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2856
1.0556 1.0556 0.6282 0.6282 0.3030 0.3030 0.2180 0.1751 0.1751 0.0857
0.0857 0.0817 0.0817 0.0418 0.0586 0.0586 0.0574 0.0490
free energy = -0.119258480968E+03 energy without entropy= -0.118704583144E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 20) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.2652573E-01 (-0.2531222E-01)
number of electron 97.9999968 magnetization
augmentation part 8.7964148 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2957
1.1359 1.1359 0.6702 0.6702 0.3541 0.2848 0.2848 0.1840 0.1840 0.1161
0.0868 0.0868 0.0825 0.0766 0.0418 0.0577 0.0577 0.0597 0.0488
free energy = -0.119285006695E+03 energy without entropy= -0.118795128887E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 21) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.4197433E-01 (-0.1947598E-01)
number of electron 97.9999963 magnetization
augmentation part 8.9188441 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3058
1.2408 1.2408 0.6752 0.6752 0.3576 0.3042 0.3042 0.1924 0.1924 0.1957
0.1421 0.0867 0.0867 0.0779 0.0779 0.0418 0.0581 0.0581 0.0586 0.0489
free energy = -0.119243032363E+03 energy without entropy= -0.118802819927E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 22) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.8720729E-02 (-0.4460754E-02)
number of electron 97.9999964 magnetization
augmentation part 8.8959219 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3100
1.5301 1.1065 0.6784 0.6784 0.3536 0.3536 0.3205 0.3205 0.1838 0.1838
0.1319 0.0865 0.0865 0.0774 0.0774 0.0757 0.0418 0.0581 0.0581 0.0585
0.0489
free energy = -0.119251753092E+03 energy without entropy= -0.118772681322E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 23) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2933252E-01 (-0.6767081E-02)
number of electron 97.9999966 magnetization
augmentation part 8.8718854 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3495
2.0374 0.9834 0.6799 0.6799 0.6774 0.6774 0.2938 0.2938 0.1878 0.1878
0.1802 0.1409 0.0867 0.0867 0.0785 0.0785 0.0723 0.0418 0.0581 0.0581
0.0588 0.0489
free energy = -0.119222420574E+03 energy without entropy= -0.118691212434E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 24) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.9465633E-03 (-0.5398505E-02)
number of electron 97.9999965 magnetization
augmentation part 8.8826140 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3487
2.0880 0.8448 0.8448 0.7922 0.6761 0.6761 0.2957 0.2957 0.1898 0.1898
0.1657 0.1657 0.1270 0.0867 0.0867 0.0785 0.0785 0.0724 0.0418 0.0581
0.0581 0.0588 0.0489
free energy = -0.119223367137E+03 energy without entropy= -0.118655416724E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 25) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.9423154E-03 (-0.5160169E-03)
number of electron 97.9999965 magnetization
augmentation part 8.8867260 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3795
2.3228 1.1756 0.8257 0.8257 0.6671 0.6671 0.3076 0.3076 0.3223 0.3223
0.1865 0.1865 0.1863 0.1376 0.0867 0.0867 0.0785 0.0785 0.0723 0.0418
0.0581 0.0581 0.0588 0.0489
free energy = -0.119222424822E+03 energy without entropy= -0.118660214558E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 26) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.3410587E-02 (-0.3159209E-02)
number of electron 97.9999963 magnetization
augmentation part 8.9322383 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3949
2.4588 1.2689 0.7785 0.7785 0.6703 0.6703 0.4886 0.4886 0.3009 0.3009
0.3050 0.1866 0.1866 0.1843 0.1374 0.0867 0.0867 0.0785 0.0785 0.0723
0.0418 0.0581 0.0581 0.0588 0.0489
free energy = -0.119219014235E+03 energy without entropy= -0.118691341900E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 27) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.3309779E-02 (-0.1751220E-02)
number of electron 97.9999963 magnetization
augmentation part 8.9222461 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4004
2.4184 1.4275 0.8328 0.8328 0.6679 0.6679 0.6758 0.3762 0.3022 0.3022
0.2709 0.2709 0.1865 0.1865 0.1874 0.1374 0.0867 0.0867 0.0785 0.0785
0.0723 0.0418 0.0581 0.0581 0.0588 0.0489
free energy = -0.119222324013E+03 energy without entropy= -0.118691742442E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 28) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.6765295E-03 (-0.6893048E-03)
number of electron 97.9999962 magnetization
augmentation part 8.9373372 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4184
2.3681 1.6666 0.8773 0.8773 0.6679 0.6679 0.6063 0.6063 0.3551 0.3551
0.3032 0.3032 0.2784 0.1866 0.1866 0.1851 0.1373 0.0867 0.0867 0.0785
0.0785 0.0723 0.0418 0.0581 0.0581 0.0588 0.0489
free energy = -0.119223000543E+03 energy without entropy= -0.118682432622E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 29) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.2200139E-02 (-0.3329067E-03)
number of electron 97.9999963 magnetization
augmentation part 8.9333934 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4367
2.5144 1.3346 1.0150 1.0150 0.6686 0.6686 0.7445 0.7445 0.5965 0.3441
0.3441 0.3032 0.3032 0.2679 0.1866 0.1866 0.1853 0.1373 0.0867 0.0867
0.0785 0.0785 0.0723 0.0418 0.0581 0.0581 0.0588 0.0489
free energy = -0.119220800404E+03 energy without entropy= -0.118687232714E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 30) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.4350238E-03 (-0.3061996E-04)
number of electron 97.9999963 magnetization
augmentation part 8.9289589 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4736
2.5484 1.4730 1.4730 1.0900 0.8694 0.8694 0.6689 0.6689 0.5751 0.5751
0.3420 0.3420 0.3035 0.3035 0.2687 0.1866 0.1866 0.1853 0.1373 0.0867
0.0867 0.0785 0.0785 0.0723 0.0418 0.0581 0.0581 0.0588 0.0489
free energy = -0.119221235428E+03 energy without entropy= -0.118683421859E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 31) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.1734399E-03 (-0.1028908E-04)
number of electron 97.9999963 magnetization
augmentation part 8.9274295 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4946
2.5912 1.6318 1.6318 0.9786 0.8764 0.8764 0.6688 0.6688 0.7103 0.7103
0.5688 0.3426 0.3426 0.3035 0.3035 0.2688 0.1866 0.1866 0.1853 0.1373
0.0867 0.0867 0.0785 0.0785 0.0723 0.0418 0.0581 0.0581 0.0588 0.0489
free energy = -0.119221408868E+03 energy without entropy= -0.118685452435E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 32) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) :-0.1184849E-03 (-0.2612613E-05)
number of electron 97.9999963 magnetization
augmentation part 8.9255579 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5232
2.5918 1.7029 1.5453 1.5453 1.0683 0.8550 0.8550 0.6688 0.6688 0.6389
0.6389 0.5149 0.3430 0.3430 0.3035 0.3035 0.2687 0.1866 0.1866 0.1853
0.1373 0.0867 0.0867 0.0785 0.0785 0.0723 0.0418 0.0581 0.0581 0.0588
0.0489
free energy = -0.119221527353E+03 energy without entropy= -0.118684304244E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 33) ---------------------------------------
eigenvalue-minimisations : 81
total energy-change (2. order) :-0.3872223E-04 (-0.7137310E-05)
number of electron 97.9999963 magnetization
augmentation part 8.9256931 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5506
2.5417 2.5417 1.5451 1.5451 1.0824 0.8832 0.8832 0.6688 0.6688 0.6845
0.6845 0.5200 0.4456 0.3427 0.3427 0.3035 0.3035 0.2687 0.1866 0.1866
0.1853 0.1373 0.0867 0.0867 0.0785 0.0785 0.0723 0.0418 0.0581 0.0581
0.0588 0.0489
free energy = -0.119221566075E+03 energy without entropy= -0.118686266013E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 34) ---------------------------------------
eigenvalue-minimisations : 90
total energy-change (2. order) :-0.4323728E-04 (-0.1144198E-05)
number of electron 97.9999963 magnetization
augmentation part 8.9258042 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5691
2.8004 2.4567 1.5869 1.5869 1.2558 0.9176 0.9176 0.6688 0.6688 0.7279
0.7279 0.5591 0.5591 0.4227 0.3428 0.3428 0.3035 0.3035 0.2687 0.1866
0.1866 0.1853 0.1373 0.0867 0.0867 0.0785 0.0785 0.0723 0.0418 0.0581
0.0581 0.0588 0.0489
free energy = -0.119221609312E+03 energy without entropy= -0.118686837580E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 35) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.5117171E-05 (-0.2100084E-05)
number of electron 97.9999963 magnetization
augmentation part 8.9258042 magnetization
free energy = -0.119221614429E+03 energy without entropy= -0.118685827030E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201 0.7089 0.6991
(the norm of the test charge is 1.0000)
1-112.0845 2 -79.9869 3 -40.7821 4 -42.6457 5 -41.6927
6 -42.6894 7 -41.5619 8 -42.6562 9 -43.0815 10 -44.4836
11 -40.9478 12 -41.3347 13 -40.9402 14 -42.9298 15 -40.6167
16 -41.5516 17 -41.1445 18 -41.4539 19 -40.6051 20 -40.9014
21 -42.5530 22 -40.9478 23 -41.5518 24 -44.2724 25 -41.5782
26 -40.7786 27 -42.3859 28 -41.0912 29 -73.8446 30 -74.0646
31 -75.0419 32 -74.4630 33 -61.6881 34 -60.3873 35 -60.0640
36 -59.5924 37 -61.6645 38 -60.1137 39 -60.5274 40 -62.4598
E-fermi : -5.4950 XC(G=0): -2.3403 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.6129 2.00000
2 -26.5868 2.00000
3 -26.4594 2.00000
4 -26.4079 2.00000
5 -26.3066 2.00000
6 -21.0956 2.00000
7 -21.0686 2.00000
8 -20.5722 2.00000
9 -17.9100 2.00000
10 -17.1568 2.00000
11 -16.0954 2.00000
12 -16.0435 2.00000
13 -15.9855 2.00000
14 -15.4356 2.00000
15 -14.8069 2.00000
16 -14.6186 2.00000
17 -13.9615 2.00000
18 -12.6400 2.00000
19 -10.8880 2.00000
20 -10.2480 2.00000
21 -10.0395 2.00000
22 -9.6857 2.00000
23 -9.5295 2.00000
24 -9.4214 2.00000
25 -9.3027 2.00000
26 -9.0908 2.00000
27 -8.7834 2.00000
28 -8.1572 2.00000
29 -7.9085 2.00000
30 -7.8255 2.00000
31 -7.7856 2.00000
32 -7.7089 2.00000
33 -7.7016 2.00000
34 -7.6934 2.00000
35 -7.6190 2.00000
36 -6.7489 2.00000
37 -5.9680 2.00415
38 -5.7810 2.06126
39 -5.7287 2.06986
40 -5.6952 2.05048
41 -5.6810 2.03250
42 -5.6581 1.98784
43 -5.5854 1.68545
44 -5.5581 1.50555
45 -5.5509 1.45345
46 -5.5215 1.22242
47 -5.5061 1.09399
48 -5.5054 1.08780
49 -5.5002 1.04430
50 -5.4876 0.93724
51 -5.4787 0.86245
52 -5.4517 0.64269
53 -5.4499 0.62886
54 -5.4308 0.48681
55 -5.4252 0.44728
56 -5.4096 0.34504
57 -5.3945 0.25717
58 -5.3776 0.17204
59 -5.3464 0.05195
60 -5.2834 -0.06028
61 -5.2397 -0.07015
62 -4.8837 -0.00014
63 -4.1797 -0.00000
64 -3.3989 -0.00000
65 -2.6409 -0.00000
66 -2.3299 -0.00000
67 -1.9283 -0.00000
68 -1.8116 -0.00000
69 -1.7902 -0.00000
70 -1.6212 -0.00000
71 -1.5218 -0.00000
72 -0.5036 -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
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-0.005 -25.889 -0.050 -0.072 0.083 0.002 8.034 0.024
0.088 -0.050 -25.934 0.002 0.060 -0.042 0.024 8.056
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald -56.81088 -462.41119 507.10320 20.72829 -160.25073 84.51282
Hartree 1390.40820 845.48362 1871.65615 0.09968 -90.41500 -28.92991
E(xc) -353.71562 -353.00540 -353.23325 -0.06960 -0.81824 0.91445
Local -2423.13795 -1439.85590 -3458.62430 8.92770 246.43635 -45.64575
n-local -29.91998 -16.08115 -24.66653 -2.64807 -4.07274 -1.33371
augment 189.44262 187.37496 189.09764 0.11599 0.10275 -0.52539
Kinetic 1248.11635 1195.78817 1229.52255 -29.01062 8.39443 -19.05837
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -23.5093980 -30.5990245 -27.0366673 -1.8566189 -0.6231911 -10.0658577
in kB -11.1603628 -14.5259447 -12.8348253 -0.8813726 -0.2958408 -4.7784560
external PRESSURE = -12.8403776 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.488E+02 -.241E+03 0.103E+03 -.497E+02 0.247E+03 -.105E+03 0.298E+00 -.567E+01 0.156E+01 -.629E-02 -.134E-02 -.650E-02
-.250E+02 0.457E+02 -.273E+02 0.259E+02 -.421E+02 0.289E+02 -.114E+01 -.534E+01 -.237E+01 -.412E-02 0.299E-02 -.658E-02
0.145E+02 0.595E+01 -.524E+01 -.166E+02 -.105E+02 0.780E+01 0.201E+01 0.422E+01 -.235E+01 0.104E-02 -.138E-02 0.921E-03
0.414E+01 0.142E+02 -.155E+02 -.410E+01 -.150E+02 0.178E+02 -.265E-01 0.796E+00 -.230E+01 0.553E-03 0.854E-03 -.769E-03
0.179E+02 -.452E+02 0.226E+02 -.178E+02 0.447E+02 -.221E+02 0.138E+01 -.249E+01 0.179E+01 0.148E-03 -.368E-03 -.210E-03
-.187E+02 0.327E+02 0.194E+02 0.208E+02 -.346E+02 -.221E+02 -.286E+01 0.284E+01 0.255E+01 -.137E-02 0.955E-03 -.674E-05
-.451E+01 -.248E+01 -.465E+01 0.453E+01 0.253E+01 0.444E+01 0.233E-01 0.354E-01 -.326E-01 -.765E-04 0.171E-03 0.592E-03
0.580E+01 0.733E+00 0.171E+02 -.598E+01 0.338E+00 -.192E+02 0.212E+00 -.110E+01 0.208E+01 0.561E-03 0.190E-04 0.104E-02
0.336E+02 -.107E+02 0.735E+01 -.386E+02 0.124E+02 -.840E+01 0.494E+01 -.165E+01 0.109E+01 -.772E-04 -.203E-03 -.329E-03
0.161E+02 0.563E+02 0.266E+00 -.182E+02 -.618E+02 0.125E+00 0.212E+01 0.560E+01 -.406E+00 -.661E-04 0.392E-03 0.986E-03
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0.651E+01 0.910E+01 0.426E+01 -.644E+01 -.897E+01 -.412E+01 0.152E-01 -.142E-01 0.133E-01 0.410E-03 0.131E-03 0.571E-05
0.686E+01 0.125E+02 0.912E+01 -.117E+02 -.139E+02 -.101E+02 0.478E+01 0.145E+01 0.980E+00 -.142E-02 0.133E-02 0.115E-02
0.335E+01 0.988E+01 0.240E+01 -.323E+01 -.101E+02 -.255E+01 -.162E+00 0.293E+00 0.188E+00 0.511E-03 0.619E-03 0.249E-03
0.302E+01 0.287E+01 -.507E+01 -.494E+01 -.811E+01 0.636E+01 0.177E+01 0.482E+01 -.120E+01 0.176E-03 -.555E-03 0.374E-03
0.109E+02 0.616E+01 -.694E+01 -.135E+02 -.107E+02 0.913E+01 0.240E+01 0.414E+01 -.201E+01 -.334E-03 -.401E-03 -.173E-04
-.126E+01 -.484E+01 -.809E+00 0.126E+01 0.482E+01 0.802E+00 0.295E-02 0.114E-01 0.565E-02 0.147E-03 -.363E-03 0.272E-03
0.649E+01 -.642E+01 0.309E+01 -.634E+01 0.626E+01 -.306E+01 0.575E-02 0.890E-02 -.711E-02 0.986E-03 -.606E-03 -.153E-03
-.103E+02 -.309E+02 0.590E+01 0.122E+02 0.361E+02 -.726E+01 -.175E+01 -.472E+01 0.128E+01 0.165E-03 -.600E-03 0.242E-03
-.323E+02 -.861E-01 -.347E+00 0.372E+02 0.160E+01 0.134E+01 -.473E+01 -.148E+01 -.103E+01 -.176E-02 0.893E-03 0.554E-03
-.519E+02 -.866E+01 -.412E+02 0.560E+02 0.103E+02 0.444E+02 -.382E+01 -.217E+01 -.278E+01 0.457E-03 0.363E-03 0.782E-03
0.146E+02 0.803E+01 0.137E+02 -.175E+02 -.668E+01 -.161E+02 0.342E+01 -.165E+01 0.276E+01 -.454E-03 0.148E-02 -.461E-03
-.795E+01 -.260E+02 0.794E+01 0.106E+02 0.305E+02 -.102E+02 -.239E+01 -.419E+01 0.205E+01 -.300E-03 -.431E-03 -.115E-04
0.139E+01 0.535E+01 -.538E+02 -.121E+01 -.572E+01 0.592E+02 0.969E-01 0.641E+00 -.573E+01 -.620E-04 -.103E-03 -.288E-04
-.786E+01 -.126E+02 -.886E+01 0.776E+01 0.126E+02 0.826E+01 -.880E-01 -.329E-01 0.952E-02 0.894E-04 -.313E-03 0.103E-03
-.272E+01 -.270E+02 0.115E+02 0.491E+01 0.316E+02 -.140E+02 -.204E+01 -.417E+01 0.232E+01 0.711E-03 -.106E-02 0.635E-03
0.176E+01 0.158E+02 0.358E+01 -.158E+01 -.141E+02 -.290E+01 0.242E-01 0.169E+00 0.741E-01 -.703E-03 -.303E-02 -.202E-02
-.976E+00 -.294E+01 -.930E+00 0.961E+00 0.298E+01 0.853E+00 -.124E-01 0.892E-02 -.170E-01 0.171E-03 -.869E-04 0.106E-03
-.688E+02 -.116E+03 0.288E+02 0.785E+02 0.141E+03 -.310E+02 -.137E+02 -.354E+02 0.297E+01 0.585E-03 0.100E-02 0.370E-02
0.897E+02 0.311E+02 0.943E+02 -.998E+02 -.361E+02 -.118E+03 0.140E+02 0.707E+01 0.338E+02 0.452E-03 -.935E-03 0.836E-03
0.579E+02 -.166E+02 0.479E+02 -.608E+02 0.187E+02 -.477E+02 0.518E+01 -.375E+01 -.151E+00 0.181E-02 -.176E-02 0.542E-03
-.245E+02 -.369E+02 -.206E+02 0.339E+02 0.228E+02 0.291E+02 -.115E+02 0.166E+02 -.103E+02 0.532E-03 -.146E-02 -.368E-03
0.400E+01 0.482E+02 -.802E+01 -.107E+02 -.427E+02 0.214E+02 0.562E+01 -.446E+01 -.134E+02 -.174E-02 0.135E-02 -.504E-03
0.313E+02 0.133E+03 0.606E+01 -.292E+02 -.127E+03 -.651E+01 0.185E+01 0.478E+01 -.404E+00 0.147E-03 0.123E-02 0.378E-02
0.809E+02 -.423E+01 0.412E+02 -.869E+02 0.451E+01 -.456E+02 0.111E+02 -.484E+00 0.824E+01 0.898E-02 0.493E-03 0.120E-02
-.588E+02 0.147E+03 -.758E+02 0.537E+02 -.155E+03 0.726E+02 0.514E+01 0.800E+01 0.349E+01 -.188E-02 -.651E-03 -.165E-03
-.242E+02 0.152E+02 -.118E+02 0.402E+02 -.207E+02 0.151E+02 -.160E+02 0.546E+01 -.330E+01 -.131E-02 0.345E-04 -.149E-02
-.610E+02 0.522E+01 -.436E+02 0.675E+02 -.511E+01 0.480E+02 -.120E+02 0.177E+00 -.799E+01 -.905E-02 0.442E-02 -.129E-01
-.349E+02 -.280E+02 -.119E+03 0.339E+02 0.278E+02 0.114E+03 -.288E+01 -.182E+01 -.462E+01 0.394E-04 -.501E-03 0.325E-03
0.425E+01 0.705E+01 0.441E+01 -.430E+01 -.694E+01 -.458E+01 0.855E-01 -.166E+00 0.267E+00 0.391E-03 0.829E-03 -.486E-03
-----------------------------------------------------------------------------------------------
0.120E+02 0.121E+02 -.417E+01 0.533E-14 0.178E-13 0.178E-13 -.120E+02 -.121E+02 0.420E+01 -.126E-01 0.486E-02 -.157E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.73600 7.41664 7.85737 -0.548766 0.223696 -0.449970
-9.07392 -0.38041 23.92126 -0.263800 -1.731588 -0.830920
3.39003 4.91459 3.56701 -0.150438 -0.339847 0.210831
2.43774 13.30476 3.60841 0.011239 -0.038844 0.001776
2.35279 5.95576 10.46280 1.512193 -3.045903 2.266051
2.42656 0.86416 9.81187 -0.758974 0.934843 -0.137195
7.20976 4.83013 12.34750 0.049990 0.085879 -0.244560
2.35394 14.04145 1.92146 0.026547 -0.027920 -0.026113
11.22485 3.71387 3.67582 -0.075984 0.029537 0.037082
5.43926 15.37200 0.68137 0.025513 0.064352 -0.013908
5.61179 14.38240 4.79433 -0.570351 0.225410 -0.453908
-0.28924 15.47976 7.40230 0.087534 0.118650 0.159385
6.49292 1.63266 4.05056 -0.059196 -0.016466 -0.045415
2.42589 13.61628 2.74105 -0.042083 0.073677 0.038279
6.44632 5.09162 1.48932 -0.147498 -0.421160 0.093992
12.39460 5.85007 1.77596 -0.218484 -0.378088 0.183044
7.08741 9.24447 14.65373 0.001036 -0.008667 -0.001161
1.15839 4.61984 6.20615 0.163359 -0.147877 0.016274
6.69553 5.76387 1.31365 0.154732 0.475972 -0.085821
7.19416 1.84827 4.19825 0.187302 0.033734 -0.038153
9.28196 6.29891 9.39404 0.367408 -0.556625 0.403127
5.05022 14.64670 4.33037 0.521906 -0.298447 0.454964
12.73271 6.43982 1.48813 0.220452 0.363784 -0.178882
14.60576 3.29399 0.45521 0.278450 0.269706 -0.402239
1.78397 4.67344 14.12020 -0.182767 -0.082598 -0.585339
3.67810 5.51020 3.23644 0.156777 0.348439 -0.221598
5.66753 12.39211 7.99855 0.203084 1.823837 0.748071
13.95353 9.36445 6.34085 -0.026659 0.055479 -0.093378
6.29681 2.60896 0.50681 -3.989116 -10.353369 0.836983
14.13701 -11.82613 -16.86223 3.935767 1.989554 9.747483
-0.00357 18.33320 40.12911 2.295450 -1.634105 0.097605
47.87271 -39.99986 26.13038 -2.120533 2.519258 -1.824066
1.73769 1.54821 10.48092 -1.078921 1.017917 0.033203
5.82310 1.38323 0.60645 3.970179 10.249497 -0.845728
4.35448 2.70432 5.48824 5.222121 -0.200670 3.789225
8.46229 5.81920 8.80619 0.095626 0.222566 0.299449
12.27939 3.35996 3.90791 0.083107 -0.023000 -0.047152
35.68239 2.62998 -8.60771 -5.494174 0.292011 -3.569644
14.61400 3.40735 14.36261 -3.874237 -2.056079 -9.414400
-47.03008 56.78954 -12.28497 0.032210 -0.056548 0.092725
-----------------------------------------------------------------------------------
total drift: -0.001263 -0.002803 0.004978
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -119.2216144294 eV
energy without entropy= -118.6858270298 energy(sigma->0) = -119.04301863
d Force =-0.2259102E+01[-0.225E+01,-0.227E+01] d Energy =-0.2284251E+01 0.251E-01
d Force = 0.3077706E+02[ 0.280E+02, 0.335E+02] d Ewald = 0.3065372E+02 0.123E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.293E+02 g(Stress)= 0.000E+00
retain information from N= 6 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 0.5734
eigenvalue spectrum of G is 1.9698 0.5342 0.5342 0.0023 0.0130 0.3870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 1) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.5845248E+00 (-0.4745810E+01)
number of electron 97.9999979 magnetization
augmentation part 8.9372891 magnetization
free energy = -0.118637084489E+03 energy without entropy= -0.118152144776E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 2) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1949274E+02 (-0.5187870E+01)
number of electron 97.9999986 magnetization
augmentation part 8.2964068 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1674
0.1674
free energy = -0.138129829231E+03 energy without entropy= -0.137985949469E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 3) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.9486101E+01 (-0.2196654E+01)
number of electron 97.9999980 magnetization
augmentation part 9.4785790 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1619
0.1619 0.1619
free energy = -0.128643728153E+03 energy without entropy= -0.128522066837E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 4) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.3287767E+01 (-0.4227914E+01)
number of electron 97.9999985 magnetization
augmentation part 9.2751779 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1447
0.1826 0.1826 0.0690
free energy = -0.125355960831E+03 energy without entropy= -0.125461591499E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 5) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.3275572E+01 (-0.3054314E+00)
number of electron 97.9999977 magnetization
augmentation part 9.1728111 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1469
0.1930 0.1930 0.1433 0.0582
free energy = -0.122080388456E+03 energy without entropy= -0.121851738576E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 6) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1663065E+01 (-0.2133482E+00)
number of electron 97.9999981 magnetization
augmentation part 8.7931196 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1521
0.2458 0.2458 0.1044 0.1044 0.0601
free energy = -0.120417323213E+03 energy without entropy= -0.120143569139E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 7) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2501989E+00 (-0.1321841E+00)
number of electron 97.9999979 magnetization
augmentation part 8.9680292 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1970
0.4167 0.4167 0.1140 0.1140 0.0689 0.0517
free energy = -0.120167124299E+03 energy without entropy= -0.119762584073E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 8) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.9576388E+00 (-0.2554348E+00)
number of electron 97.9999984 magnetization
augmentation part 8.8827506 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1809
0.4260 0.4260 0.1123 0.1123 0.0726 0.0726 0.0448
free energy = -0.119209485470E+03 energy without entropy= -0.118860720114E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 9) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2056954E+00 (-0.7468253E-01)
number of electron 97.9999983 magnetization
augmentation part 8.9244168 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1783
0.4526 0.4526 0.1252 0.1179 0.1179 0.0754 0.0481 0.0365
free energy = -0.119003790028E+03 energy without entropy= -0.118680375694E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 10) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.2448220E+00 (-0.3817824E-01)
number of electron 97.9999980 magnetization
augmentation part 8.7989429 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1804
0.4954 0.4954 0.1577 0.1266 0.1266 0.0785 0.0629 0.0509 0.0296
free energy = -0.118758968001E+03 energy without entropy= -0.118294526231E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 11) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.2313040E+00 (-0.1866408E-01)
number of electron 97.9999982 magnetization
augmentation part 8.8289879 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1992
0.5708 0.5708 0.2129 0.2129 0.1041 0.1041 0.0760 0.0628 0.0479 0.0296
free energy = -0.118527664010E+03 energy without entropy= -0.118078928168E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 12) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1494238E+00 (-0.1767140E-01)
number of electron 97.9999981 magnetization
augmentation part 8.8546607 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2166
0.6695 0.6695 0.2670 0.2670 0.1034 0.1034 0.0981 0.0676 0.0587 0.0483
0.0297
free energy = -0.118378240165E+03 energy without entropy= -0.117880794833E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 13) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.7322745E-01 (-0.7009691E-01)
number of electron 97.9999979 magnetization
augmentation part 8.9562294 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2327
0.6709 0.5829 0.5829 0.2299 0.2299 0.1052 0.1052 0.0793 0.0696 0.0584
0.0483 0.0296
free energy = -0.118451467610E+03 energy without entropy= -0.117965057805E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 14) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1073943E-01 (-0.1620836E+00)
number of electron 97.9999980 magnetization
augmentation part 8.9378892 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2301
0.7320 0.6001 0.6001 0.2476 0.2476 0.1039 0.1039 0.0907 0.0696 0.0602
0.0582 0.0483 0.0297
free energy = -0.118440728183E+03 energy without entropy= -0.118068671709E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 15) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.7078831E-01 (-0.1365787E-01)
number of electron 97.9999981 magnetization
augmentation part 8.9452741 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2580
0.6886 0.6886 0.6269 0.6269 0.2134 0.2134 0.1054 0.1054 0.0776 0.0715
0.0483 0.0587 0.0573 0.0297
free energy = -0.118511516491E+03 energy without entropy= -0.118147475567E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 16) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1387515E+00 (-0.1183113E-01)
number of electron 97.9999981 magnetization
augmentation part 8.9386245 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2684
0.9302 0.9302 0.5461 0.5461 0.2188 0.2188 0.1050 0.1050 0.0819 0.0819
0.0297 0.0695 0.0483 0.0592 0.0551
free energy = -0.118372765029E+03 energy without entropy= -0.117858984632E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 17) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1170148E-01 (-0.2052110E-01)
number of electron 97.9999981 magnetization
augmentation part 8.8662560 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2847
1.0642 1.0642 0.5481 0.5481 0.2919 0.2108 0.2108 0.1055 0.1055 0.0297
0.0766 0.0740 0.0483 0.0623 0.0589 0.0565
free energy = -0.118361063551E+03 energy without entropy= -0.117793252356E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 18) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1171546E-01 (-0.4697115E-02)
number of electron 97.9999980 magnetization
augmentation part 8.9231961 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3069
1.2390 1.2390 0.5760 0.5760 0.2858 0.2858 0.1993 0.1993 0.1057 0.1057
0.0297 0.0782 0.0720 0.0483 0.0623 0.0591 0.0557
free energy = -0.118349348094E+03 energy without entropy= -0.117800152432E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 19) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.3083480E-01 (-0.4606031E-02)
number of electron 97.9999981 magnetization
augmentation part 8.9008764 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3096
1.6666 0.9387 0.5980 0.5980 0.3315 0.3315 0.2051 0.2051 0.1056 0.1056
0.0297 0.0841 0.0743 0.0743 0.0483 0.0558 0.0592 0.0614
free energy = -0.118380182891E+03 energy without entropy= -0.117825286408E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 20) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1762545E-01 (-0.2036000E-02)
number of electron 97.9999980 magnetization
augmentation part 8.9012775 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3126
1.7340 0.7987 0.6338 0.6338 0.4135 0.4135 0.2143 0.2143 0.1854 0.1056
0.1056 0.0297 0.0820 0.0780 0.0724 0.0483 0.0619 0.0592 0.0557
free energy = -0.118362557439E+03 energy without entropy= -0.117808925877E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 21) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1400585E-01 (-0.5349742E-02)
number of electron 97.9999980 magnetization
augmentation part 8.9175841 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3243
1.9300 0.7331 0.6649 0.6649 0.5203 0.5203 0.2115 0.2115 0.2197 0.1056
0.1056 0.1138 0.0297 0.0804 0.0769 0.0725 0.0483 0.0619 0.0592 0.0557
free energy = -0.118348551588E+03 energy without entropy= -0.117815262900E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 22) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.5498966E-02 (-0.2031416E-02)
number of electron 97.9999981 magnetization
augmentation part 8.9047914 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3443
2.3113 0.8132 0.6699 0.6699 0.5175 0.5175 0.3083 0.2108 0.2108 0.2284
0.1056 0.1056 0.0297 0.0483 0.0557 0.0592 0.0619 0.0830 0.0719 0.0757
0.0757
free energy = -0.118354050554E+03 energy without entropy= -0.117816918037E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 23) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.3100643E-02 (-0.1044067E-02)
number of electron 97.9999980 magnetization
augmentation part 8.8845202 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3489
2.3766 0.8723 0.6622 0.6622 0.5653 0.5653 0.3501 0.2688 0.2117 0.2117
0.1568 0.1056 0.1056 0.0297 0.0483 0.0557 0.0592 0.0619 0.0831 0.0720
0.0765 0.0752
free energy = -0.118350949911E+03 energy without entropy= -0.117814492347E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 24) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1150968E-02 (-0.5164780E-03)
number of electron 97.9999980 magnetization
augmentation part 8.8988900 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3701
2.4508 0.9047 0.7741 0.7741 0.5936 0.5936 0.4569 0.3776 0.2113 0.2113
0.2322 0.1585 0.1056 0.1056 0.0297 0.0483 0.0557 0.0592 0.0619 0.0832
0.0766 0.0720 0.0750
free energy = -0.118352100879E+03 energy without entropy= -0.117831861331E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 25) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.3647139E-02 (-0.1298574E-02)
number of electron 97.9999980 magnetization
augmentation part 8.9169953 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3746
2.3807 1.1591 0.6592 0.6592 0.5982 0.5982 0.5620 0.3916 0.3916 0.2112
0.2112 0.2386 0.1580 0.1056 0.1056 0.0297 0.0483 0.0557 0.0592 0.0619
0.0831 0.0766 0.0720 0.0750
free energy = -0.118348453740E+03 energy without entropy= -0.117816974845E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 26) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.2065446E-02 (-0.8989955E-04)
number of electron 97.9999980 magnetization
augmentation part 8.9054615 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3978
2.4253 1.4237 0.9244 0.6575 0.6575 0.5198 0.5198 0.4111 0.4111 0.4113
0.2112 0.2112 0.2312 0.1581 0.1056 0.1056 0.0297 0.0483 0.0557 0.0592
0.0619 0.0831 0.0766 0.0720 0.0750
free energy = -0.118350519186E+03 energy without entropy= -0.117817035233E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 27) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.2902961E-03 (-0.3837322E-04)
number of electron 97.9999980 magnetization
augmentation part 8.9151277 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4140
2.4133 1.4381 0.9214 0.9214 0.6703 0.6703 0.5499 0.5499 0.3688 0.3387
0.3387 0.2112 0.2112 0.2291 0.1584 0.1056 0.1056 0.0297 0.0483 0.0557
0.0592 0.0619 0.0831 0.0766 0.0720 0.0750
free energy = -0.118350228890E+03 energy without entropy= -0.117820424242E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 28) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.3387929E-03 (-0.2015388E-04)
number of electron 97.9999980 magnetization
augmentation part 8.9121089 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4561
2.6300 2.0424 0.8984 0.8395 0.8395 0.6694 0.6694 0.5459 0.5459 0.3530
0.3530 0.3448 0.2112 0.2112 0.2293 0.1584 0.1056 0.1056 0.0297 0.0483
0.0557 0.0592 0.0619 0.0831 0.0766 0.0720 0.0750
free energy = -0.118350567683E+03 energy without entropy= -0.117821720848E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 29) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) : 0.5680738E-05 (-0.1471810E-04)
number of electron 97.9999980 magnetization
augmentation part 8.9137472 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4614
2.6014 2.0876 1.1758 0.8193 0.8193 0.6690 0.6690 0.5462 0.5462 0.3877
0.3515 0.3515 0.3114 0.2112 0.2112 0.2292 0.1584 0.1056 0.1056 0.0297
0.0483 0.0557 0.0592 0.0619 0.0831 0.0766 0.0720 0.0750
free energy = -0.118350562002E+03 energy without entropy= -0.117820656343E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 30) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.2120042E-04 (-0.2992866E-05)
number of electron 97.9999980 magnetization
augmentation part 8.9122602 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4926
2.7578 2.1936 1.0300 1.0300 1.0101 0.6699 0.6699 0.6857 0.5487 0.5487
0.5151 0.3606 0.3606 0.3226 0.2112 0.2112 0.2292 0.1584 0.1056 0.1056
0.0297 0.0483 0.0557 0.0592 0.0619 0.0831 0.0766 0.0720 0.0750
free energy = -0.118350583202E+03 energy without entropy= -0.117821011582E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 31) ---------------------------------------
eigenvalue-minimisations : 81
total energy-change (2. order) :-0.1668555E-04 (-0.2785958E-05)
number of electron 97.9999980 magnetization
augmentation part 8.9124806 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5372
2.7496 2.3284 1.9229 0.9995 0.9545 0.9545 0.6697 0.6697 0.7203 0.5481
0.5481 0.4261 0.3598 0.3598 0.3218 0.2112 0.2112 0.2292 0.1584 0.1056
0.1056 0.0297 0.0483 0.0557 0.0592 0.0619 0.0831 0.0766 0.0720 0.0750
free energy = -0.118350599888E+03 energy without entropy= -0.117820337665E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 32) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.1964042E-04 (-0.3323292E-06)
number of electron 97.9999980 magnetization
augmentation part 8.9123723 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5620
2.8193 2.8193 2.0754 1.0159 0.9789 0.9789 0.6697 0.6697 0.5484 0.5484
0.6212 0.6212 0.4318 0.3594 0.3594 0.3217 0.2112 0.2112 0.2292 0.1584
0.1056 0.1056 0.0297 0.0483 0.0557 0.0592 0.0619 0.0831 0.0766 0.0720
0.0750
free energy = -0.118350619528E+03 energy without entropy= -0.117820203486E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 33) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.8281369E-05 (-0.1815598E-06)
number of electron 97.9999980 magnetization
augmentation part 8.9123723 magnetization
free energy = -0.118350627810E+03 energy without entropy= -0.117820454353E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201 0.7089 0.6991
(the norm of the test charge is 1.0000)
1-112.0824 2 -79.9620 3 -40.6330 4 -42.6363 5 -41.6580
6 -42.6327 7 -41.5556 8 -42.6471 9 -43.0537 10 -44.4909
11 -41.1896 12 -41.3215 13 -40.9681 14 -42.9222 15 -40.4444
16 -41.3715 17 -41.1387 18 -41.4448 19 -40.4267 20 -40.9302
21 -42.5445 22 -41.1943 23 -41.3747 24 -44.2637 25 -41.5605
26 -40.6266 27 -42.2887 28 -41.0890 29 -73.8592 30 -74.0843
31 -74.9744 32 -74.4500 33 -61.6954 34 -60.4025 35 -60.2493
36 -59.5880 37 -61.6636 38 -60.3039 39 -60.5485 40 -62.4546
E-fermi : -5.4905 XC(G=0): -2.3478 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.6110 2.00000
2 -26.5841 2.00000
3 -26.4587 2.00000
4 -26.4061 2.00000
5 -26.3042 2.00000
6 -21.0841 2.00000
7 -21.0608 2.00000
8 -20.5525 2.00000
9 -17.8748 2.00000
10 -17.0799 2.00000
11 -16.0236 2.00000
12 -15.9855 2.00000
13 -15.9104 2.00000
14 -15.5348 2.00000
15 -14.8155 2.00000
16 -14.6184 2.00000
17 -13.9568 2.00000
18 -12.6327 2.00000
19 -10.8713 2.00000
20 -10.1642 2.00000
21 -10.1095 2.00000
22 -9.8857 2.00000
23 -9.4858 2.00000
24 -9.4145 2.00000
25 -9.3211 2.00000
26 -9.1053 2.00000
27 -8.7512 2.00000
28 -8.1289 2.00000
29 -7.8915 2.00000
30 -7.7816 2.00000
31 -7.7383 2.00000
32 -7.7227 2.00000
33 -7.7086 2.00000
34 -7.6177 2.00000
35 -7.6021 2.00000
36 -6.6444 2.00000
37 -5.9017 2.01331
38 -5.7635 2.06596
39 -5.7159 2.06756
40 -5.6975 2.05675
41 -5.6762 2.03199
42 -5.6548 1.99063
43 -5.5787 1.67173
44 -5.5557 1.52034
45 -5.5479 1.46405
46 -5.5213 1.25697
47 -5.5013 1.09065
48 -5.4983 1.06556
49 -5.4913 1.00660
50 -5.4854 0.95616
51 -5.4698 0.82573
52 -5.4471 0.64170
53 -5.4453 0.62767
54 -5.4279 0.49753
55 -5.4203 0.44406
56 -5.4057 0.34853
57 -5.3903 0.25837
58 -5.3736 0.17413
59 -5.3330 0.02624
60 -5.3052 -0.03150
61 -5.2320 -0.06962
62 -4.9589 -0.00111
63 -4.3943 -0.00000
64 -3.3973 -0.00000
65 -2.6343 -0.00000
66 -2.3695 -0.00000
67 -1.9634 -0.00000
68 -1.9569 -0.00000
69 -1.8344 -0.00000
70 -1.8036 -0.00000
71 -1.7925 -0.00000
72 -0.5101 -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
-25.937 -0.006 0.088 -0.081 -0.002 8.058 0.003 -0.042
-0.006 -25.887 -0.050 -0.072 0.083 0.003 8.033 0.024
0.088 -0.050 -25.933 0.001 0.060 -0.042 0.024 8.055
-0.081 -0.072 0.001 -25.987 0.003 0.039 0.034 -0.000
-0.002 0.083 0.060 0.003 -25.932 0.001 -0.040 -0.029
8.058 0.003 -0.042 0.039 0.001 2.196 0.001 0.016
0.003 8.033 0.024 0.034 -0.040 0.001 2.205 -0.009
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0.001 -0.040 -0.029 -0.001 8.055 0.000 0.016 0.011
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-0.001 -0.000 0.002 -0.003 -0.004 -0.017 -0.002 -0.005
total augmentation occupancy for first ion, spin component: 1
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-0.008 0.014 0.010 -0.004 0.008 0.031 0.024 0.009 -0.021 0.008 -0.079 -0.013 0.206 -0.116 -0.195 -0.069
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald -62.57560 -470.72949 505.89415 22.29875 -163.78940 85.22230
Hartree 1387.29391 838.70129 1866.35941 -0.89373 -94.59371 -24.73295
E(xc) -353.42163 -352.69522 -352.88415 -0.03394 -0.82033 0.91587
Local -2414.66016 -1425.76124 -3451.25932 8.61278 254.64712 -52.63691
n-local -28.62904 -14.62934 -23.28158 -2.08590 -4.19527 -2.06488
augment 189.42415 187.52391 189.07833 0.08942 0.10846 -0.45441
Kinetic 1247.36482 1194.57061 1226.64231 -31.63602 8.56528 -15.82210
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -23.0956858 -30.9116049 -27.3429749 -3.6486405 -0.0778617 -9.5730891
in kB -10.9639657 -14.6743326 -12.9802354 -1.7320797 -0.0369625 -4.5445293
external PRESSURE = -12.8728446 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.492E+02 -.242E+03 0.103E+03 -.500E+02 0.248E+03 -.105E+03 0.296E+00 -.559E+01 0.153E+01 0.209E-02 0.225E-02 -.701E-02
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0.178E+02 -.448E+02 0.225E+02 -.176E+02 0.442E+02 -.220E+02 0.136E+01 -.245E+01 0.176E+01 -.611E-04 -.306E-06 0.213E-03
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0.762E+02 -.382E+01 0.376E+02 -.825E+02 0.408E+01 -.424E+02 0.114E+02 -.460E+00 0.849E+01 -.267E-03 0.192E-02 -.243E-02
-.588E+02 0.147E+03 -.756E+02 0.538E+02 -.155E+03 0.724E+02 0.513E+01 0.809E+01 0.350E+01 0.895E-03 0.515E-03 -.779E-03
-.241E+02 0.152E+02 -.118E+02 0.401E+02 -.207E+02 0.151E+02 -.160E+02 0.547E+01 -.332E+01 -.913E-03 -.337E-03 -.200E-02
-.561E+02 0.497E+01 -.400E+02 0.630E+02 -.485E+01 0.447E+02 -.123E+02 0.150E+00 -.815E+01 -.557E-03 0.420E-02 -.486E-02
-.349E+02 -.279E+02 -.118E+03 0.340E+02 0.276E+02 0.113E+03 -.292E+01 -.184E+01 -.464E+01 -.180E-02 -.707E-03 0.277E-02
0.424E+01 0.703E+01 0.440E+01 -.429E+01 -.692E+01 -.457E+01 0.851E-01 -.165E+00 0.266E+00 -.452E-03 0.356E-03 -.729E-03
-----------------------------------------------------------------------------------------------
0.122E+02 0.113E+02 -.343E+01 -.702E-13 0.888E-13 -.888E-13 -.122E+02 -.113E+02 0.345E+01 -.670E-02 0.802E-02 -.882E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.73600 7.41664 7.85737 -0.550732 0.236185 -0.453477
-9.07037 -0.35158 23.93255 -0.246039 -1.532335 -0.764354
3.38448 4.90360 3.57277 0.202273 0.388358 -0.192283
2.43764 13.30493 3.60862 0.010847 -0.040144 0.000702
2.35386 5.96058 10.45793 1.535693 -3.070599 2.287686
2.44492 0.84371 9.80041 -0.587075 0.751890 -0.224230
7.20912 4.82914 12.35039 0.049674 0.084980 -0.241879
2.35369 14.04178 1.92141 0.027137 -0.028389 -0.027503
11.22363 3.71430 3.67498 -0.011217 0.008294 0.051530
5.43905 15.37165 0.68125 0.033909 0.088122 -0.017683
5.59906 14.38896 4.78367 0.278214 -0.173265 0.247152
-0.28962 15.47931 7.40137 0.089932 0.124644 0.163742
6.48774 1.63116 4.04994 0.202103 0.067102 0.013552
2.42625 13.61567 2.74069 -0.042935 0.075227 0.040156
6.44113 5.07790 1.49303 0.189479 0.486528 -0.145303
12.38813 5.83873 1.78154 0.221381 0.388784 -0.190933
7.08742 9.24457 14.65376 0.000915 -0.008814 -0.001067
1.15708 4.62107 6.20643 0.159823 -0.148780 0.024538
6.70065 5.77700 1.30986 -0.181992 -0.430802 0.152622
7.19646 1.85030 4.20105 -0.085366 -0.044786 -0.086145
9.27831 6.30472 9.38987 0.354723 -0.564893 0.393157
5.06343 14.64101 4.34103 -0.325686 0.101206 -0.246309
12.73919 6.45134 1.48252 -0.219296 -0.403763 0.195331
14.60227 3.29101 0.45691 0.276893 0.272511 -0.436777
1.78569 4.67353 14.12660 -0.196390 -0.090164 -0.571517
3.68357 5.52113 3.23076 -0.195362 -0.380193 0.182262
5.66439 12.36319 7.98691 0.182732 1.634828 0.670032
13.95385 9.36384 6.34189 -0.026574 0.055285 -0.093089
6.29686 2.60927 0.50709 -3.987620 -10.350158 0.837614
14.13625 -11.82620 -16.86553 3.981689 2.011811 9.844763
-0.07049 18.39687 40.11965 1.809931 -1.127420 0.068271
47.87568 -39.99878 26.12904 -2.160010 2.557749 -1.865028
1.78275 1.50092 10.50374 -0.745784 0.679877 0.172614
5.82316 1.38359 0.60659 3.959811 10.221838 -0.842427
4.33498 2.70325 5.47199 5.133228 -0.205897 3.723311
8.46099 5.81704 8.80262 0.109952 0.224347 0.311052
12.28051 3.35955 3.90884 0.019804 -0.001004 -0.062349
35.70596 2.62829 -8.59415 -5.394857 0.272699 -3.504600
14.61547 3.40848 14.36341 -3.905319 -2.074517 -9.505130
-47.03043 56.79016 -12.28607 0.032108 -0.056346 0.091996
-----------------------------------------------------------------------------------
total drift: 0.001370 -0.005378 0.011649
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -118.3506278095 eV
energy without entropy= -117.8204543527 energy(sigma->0) = -118.17390332
d Force =-0.8747915E+00[-0.875E+00,-0.875E+00] d Energy =-0.8709866E+00-0.380E-02
d Force = 0.1530864E+02[ 0.147E+02, 0.160E+02] d Ewald = 0.1529209E+02 0.165E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.290E+02 g(Stress)= 0.000E+00
retain information from N= 7 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 6.6879
eigenvalue spectrum of G is 43.8646 1.6769 0.0022 0.0136 0.4511 0.4511 0.3559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.2017458E+00 (-0.1125272E+03)
number of electron 98.0000001 magnetization
augmentation part 9.0195862 magnetization
free energy = -0.118148873716E+03 energy without entropy= -0.117585819008E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 2) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.5424042E+02 (-0.2099866E+02)
number of electron 98.0000013 magnetization
augmentation part 9.5266610 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4167
0.4167
free energy = -0.172389294760E+03 energy without entropy= -0.172265116635E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 3) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.3013673E+02 (-0.6185357E+01)
number of electron 97.9999997 magnetization
augmentation part 9.2580579 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2957
0.4144 0.1770
free energy = -0.142252566068E+03 energy without entropy= -0.142151964149E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 4) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1328255E+02 (-0.4636781E+01)
number of electron 98.0000013 magnetization
augmentation part 9.5151178 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2776
0.3581 0.3581 0.1166
free energy = -0.128970013887E+03 energy without entropy= -0.128768600335E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 5) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.8886282E+01 (-0.1982293E+01)
number of electron 98.0000013 magnetization
augmentation part 9.7168522 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2410
0.3109 0.3109 0.2316 0.1107
free energy = -0.120083731712E+03 energy without entropy= -0.119860636317E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 6) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.3784733E-02 (-0.1400227E+01)
number of electron 97.9999994 magnetization
augmentation part 8.4039230 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2844
0.4493 0.4493 0.3581 0.1040 0.0611
free energy = -0.120079946979E+03 energy without entropy= -0.120319898273E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 7) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.3278471E+01 (-0.3345756E+01)
number of electron 98.0000009 magnetization
augmentation part 9.2855593 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2590
0.4406 0.4406 0.3944 0.1122 0.1122 0.0541
free energy = -0.123358417832E+03 energy without entropy= -0.123341617009E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 8) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.3008733E+01 (-0.3750130E+01)
number of electron 98.0000004 magnetization
augmentation part 9.4617178 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2409
0.4609 0.4114 0.4114 0.1509 0.0995 0.0995 0.0527
free energy = -0.120349684653E+03 energy without entropy= -0.120078673020E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 9) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.2521017E+01 (-0.5723972E+00)
number of electron 98.0000009 magnetization
augmentation part 9.3645780 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2328
0.4446 0.4446 0.4197 0.2025 0.1047 0.0966 0.0966 0.0534
free energy = -0.117828667518E+03 energy without entropy= -0.117618312816E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 10) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.2653626E+00 (-0.2353444E+00)
number of electron 98.0000008 magnetization
augmentation part 9.2299953 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2655
0.6121 0.6121 0.3858 0.3178 0.1284 0.1017 0.0888 0.0888 0.0538
free energy = -0.117563304930E+03 energy without entropy= -0.117316330722E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 11) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.1144827E+01 (-0.3513849E+00)
number of electron 98.0000007 magnetization
augmentation part 9.1100221 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2843
0.7950 0.7950 0.2810 0.2810 0.2496 0.0982 0.0982 0.1055 0.0858 0.0541
free energy = -0.118708131649E+03 energy without entropy= -0.118389901609E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 12) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.3624601E+00 (-0.2093212E+00)
number of electron 97.9999997 magnetization
augmentation part 8.9696461 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3292
1.0800 1.0800 0.3419 0.3419 0.2591 0.1057 0.1057 0.1027 0.0538 0.0751
0.0751
free energy = -0.118345671567E+03 energy without entropy= -0.117889950505E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 13) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.6569452E+00 (-0.3148679E+00)
number of electron 97.9999998 magnetization
augmentation part 8.7762219 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3368
1.1992 1.1992 0.3753 0.3753 0.2819 0.1101 0.1101 0.1054 0.0813 0.0813
0.0539 0.0680
free energy = -0.117688726377E+03 energy without entropy= -0.117394847586E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 14) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.3467731E+00 (-0.4885133E+00)
number of electron 98.0000008 magnetization
augmentation part 9.2694632 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3412
1.3038 1.3038 0.3726 0.3726 0.3089 0.1681 0.1114 0.1114 0.1023 0.0791
0.0791 0.0539 0.0691
free energy = -0.117341953260E+03 energy without entropy= -0.117058727119E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 15) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.4869601E+00 (-0.1312392E+00)
number of electron 98.0000008 magnetization
augmentation part 9.2732443 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3555
1.4467 1.4467 0.4024 0.4024 0.2846 0.2846 0.1129 0.1129 0.1147 0.0916
0.0800 0.0800 0.0539 0.0636
free energy = -0.117828913363E+03 energy without entropy= -0.117475315614E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 16) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.4852843E+00 (-0.1466807E+00)
number of electron 98.0000001 magnetization
augmentation part 8.9609677 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3473
1.6917 1.2718 0.4160 0.4160 0.3126 0.3126 0.1105 0.1105 0.1291 0.0800
0.0800 0.0919 0.0539 0.0665 0.0665
free energy = -0.117343629049E+03 energy without entropy= -0.116805344154E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 17) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1735183E+00 (-0.4157957E-01)
number of electron 98.0000003 magnetization
augmentation part 9.0316210 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3363
1.6651 1.2997 0.4283 0.4283 0.3152 0.3152 0.1670 0.1104 0.1104 0.0997
0.0807 0.0807 0.0818 0.0818 0.0539 0.0627
free energy = -0.117170110772E+03 energy without entropy= -0.116658835446E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 18) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2110047E-01 (-0.1543319E-01)
number of electron 98.0000003 magnetization
augmentation part 8.9976114 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3264
1.6391 1.3234 0.4476 0.4476 0.3098 0.3098 0.2183 0.1121 0.1121 0.0966
0.0967 0.0967 0.0807 0.0807 0.0539 0.0618 0.0618
free energy = -0.117191211239E+03 energy without entropy= -0.116681801332E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 19) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.3363318E-01 (-0.9539675E-02)
number of electron 98.0000004 magnetization
augmentation part 9.0474542 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3442
1.7805 1.2612 0.5566 0.5566 0.3462 0.3462 0.2499 0.2499 0.1127 0.1127
0.1131 0.0800 0.0800 0.0934 0.0774 0.0539 0.0663 0.0586
free energy = -0.117157578062E+03 energy without entropy= -0.116672480342E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 20) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.1195334E+00 (-0.2950043E-01)
number of electron 98.0000000 magnetization
augmentation part 8.9214335 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3633
1.8851 1.2763 0.7474 0.7474 0.3748 0.3748 0.2866 0.2866 0.1120 0.1120
0.1170 0.0971 0.0801 0.0801 0.0773 0.0773 0.0631 0.0540 0.0537
free energy = -0.117277111445E+03 energy without entropy= -0.116782714195E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 21) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2143322E-01 (-0.2078313E-01)
number of electron 98.0000001 magnetization
augmentation part 8.9396572 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3611
1.9062 1.3154 0.7866 0.7866 0.3867 0.3867 0.3033 0.3033 0.1382 0.1115
0.1115 0.1023 0.0805 0.0805 0.0870 0.0870 0.0757 0.0639 0.0539 0.0555
free energy = -0.117255678226E+03 energy without entropy= -0.116743085430E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 22) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.7060532E-01 (-0.1731732E-01)
number of electron 98.0000002 magnetization
augmentation part 8.9672200 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3654
1.7115 1.7115 0.7879 0.7879 0.3977 0.3977 0.3251 0.3251 0.2007 0.1120
0.1120 0.1134 0.1134 0.0803 0.0803 0.0870 0.0789 0.0789 0.0632 0.0539
0.0547
free energy = -0.117185072906E+03 energy without entropy= -0.116690781500E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 23) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2453500E-01 (-0.6174591E-02)
number of electron 98.0000003 magnetization
augmentation part 9.0215817 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3778
1.8813 1.8813 0.7731 0.7731 0.4152 0.4152 0.4131 0.3059 0.3059 0.1586
0.1119 0.1119 0.1115 0.0803 0.0803 0.0884 0.0816 0.0816 0.0688 0.0630
0.0539 0.0548
free energy = -0.117160537903E+03 energy without entropy= -0.116657928701E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 24) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.1711020E-01 (-0.8768802E-02)
number of electron 98.0000004 magnetization
augmentation part 9.0665502 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3820
1.9400 1.9400 0.8532 0.5992 0.5992 0.3846 0.3846 0.4096 0.2641 0.2641
0.1589 0.1119 0.1119 0.1106 0.0803 0.0803 0.0862 0.0862 0.0781 0.0715
0.0632 0.0539 0.0548
free energy = -0.117177648103E+03 energy without entropy= -0.116717150090E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 25) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.9502815E-02 (-0.1377947E-01)
number of electron 98.0000006 magnetization
augmentation part 9.1344839 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3945
2.3783 1.4374 0.9742 0.7806 0.5912 0.5912 0.4000 0.4000 0.3066 0.3066
0.1917 0.1119 0.1119 0.1222 0.1111 0.0803 0.0803 0.0860 0.0860 0.0768
0.0715 0.0632 0.0539 0.0548
free energy = -0.117168145287E+03 energy without entropy= -0.116742943781E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 26) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1925905E-01 (-0.2897719E-02)
number of electron 98.0000004 magnetization
augmentation part 9.0715027 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4131
2.2871 1.2581 1.2581 1.0996 0.7203 0.7203 0.3971 0.3971 0.3303 0.3303
0.2462 0.1594 0.1119 0.1119 0.1360 0.1101 0.0803 0.0803 0.0862 0.0862
0.0769 0.0715 0.0632 0.0539 0.0548
free energy = -0.117187404339E+03 energy without entropy= -0.116733714444E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 27) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.4271254E-02 (-0.9521150E-03)
number of electron 98.0000004 magnetization
augmentation part 9.0479469 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4475
2.5587 1.5992 1.5992 0.8943 0.7263 0.7263 0.4427 0.4427 0.4003 0.4003
0.2734 0.2734 0.1794 0.1119 0.1119 0.1321 0.1103 0.0803 0.0803 0.0862
0.0862 0.0769 0.0715 0.0632 0.0539 0.0548
free energy = -0.117183133085E+03 energy without entropy= -0.116706609052E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 28) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1253671E-01 (-0.2327719E-02)
number of electron 98.0000005 magnetization
augmentation part 9.1235796 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4452
2.5410 1.5073 1.5073 0.8691 0.8691 0.7058 0.5275 0.5275 0.3944 0.3944
0.3119 0.2842 0.2842 0.1777 0.1119 0.1119 0.1324 0.1103 0.0803 0.0803
0.0862 0.0862 0.0769 0.0715 0.0632 0.0539 0.0548
free energy = -0.117170596372E+03 energy without entropy= -0.116747361855E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 29) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.8118413E-02 (-0.5056979E-03)
number of electron 98.0000005 magnetization
augmentation part 9.1118304 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4605
2.4703 1.5968 1.5968 0.8977 0.8977 0.7967 0.6217 0.6217 0.3978 0.3978
0.3737 0.3737 0.2765 0.2765 0.1783 0.1119 0.1119 0.1324 0.1103 0.0803
0.0803 0.0862 0.0862 0.0769 0.0715 0.0632 0.0539 0.0548
free energy = -0.117178714785E+03 energy without entropy= -0.116748824331E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 30) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1437799E-02 (-0.4790554E-03)
number of electron 98.0000005 magnetization
augmentation part 9.1096184 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4778
2.3878 1.7781 1.7781 1.0035 1.0035 0.8184 0.6353 0.6353 0.4538 0.3980
0.3980 0.3568 0.3568 0.2773 0.2773 0.1782 0.1119 0.1119 0.1324 0.1103
0.0803 0.0803 0.0862 0.0862 0.0769 0.0715 0.0632 0.0539 0.0548
free energy = -0.117177276986E+03 energy without entropy= -0.116736786803E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 31) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.2319964E-02 (-0.2248214E-03)
number of electron 98.0000005 magnetization
augmentation part 9.1199947 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4985
2.4604 2.4604 1.3890 1.0296 1.0296 0.7157 0.7157 0.6338 0.6338 0.3982
0.3982 0.4331 0.4331 0.3718 0.2770 0.2770 0.1782 0.1119 0.1119 0.1324
0.1103 0.0803 0.0803 0.0862 0.0862 0.0769 0.0715 0.0632 0.0539 0.0548
free energy = -0.117179596951E+03 energy without entropy= -0.116743672762E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 32) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1039054E-05 (-0.8810668E-04)
number of electron 98.0000006 magnetization
augmentation part 9.1259080 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5293
2.6762 2.5857 1.2503 1.2503 1.1717 0.8256 0.8256 0.7120 0.7120 0.5069
0.5069 0.3988 0.3988 0.3682 0.3682 0.2772 0.2772 0.1782 0.1119 0.1119
0.1324 0.1103 0.0803 0.0803 0.0862 0.0862 0.0769 0.0715 0.0632 0.0539
0.0548
free energy = -0.117179595912E+03 energy without entropy= -0.116748560659E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 33) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1247192E-02 (-0.1475150E-03)
number of electron 98.0000005 magnetization
augmentation part 9.1152671 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5474
2.9157 2.6529 1.4909 1.4909 0.9386 0.9386 0.8476 0.6627 0.6627 0.5565
0.5565 0.3986 0.3986 0.3865 0.3865 0.3803 0.2772 0.2772 0.1782 0.1119
0.1119 0.1324 0.1103 0.0803 0.0803 0.0862 0.0862 0.0769 0.0715 0.0632
0.0539 0.0548
free energy = -0.117178348719E+03 energy without entropy= -0.116741002764E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 34) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.5699215E-03 (-0.2279026E-04)
number of electron 98.0000005 magnetization
augmentation part 9.1115588 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5598
3.1008 2.4709 1.6481 1.6481 0.9699 0.9699 0.8038 0.6896 0.6896 0.6244
0.6244 0.3986 0.3986 0.4183 0.4183 0.3823 0.3670 0.2772 0.2772 0.1782
0.1119 0.1119 0.1324 0.1103 0.0803 0.0803 0.0862 0.0862 0.0769 0.0715
0.0632 0.0539 0.0548
free energy = -0.117178918641E+03 energy without entropy= -0.116738811654E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 35) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1895200E-03 (-0.7352104E-05)
number of electron 98.0000005 magnetization
augmentation part 9.1112537 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6015
3.7894 2.3099 2.3099 1.2927 1.0948 1.0948 0.8384 0.7276 0.7276 0.6564
0.6564 0.6210 0.5491 0.3986 0.3986 0.3816 0.3816 0.3717 0.2772 0.2772
0.1782 0.1119 0.1119 0.1324 0.1103 0.0803 0.0803 0.0862 0.0862 0.0769
0.0715 0.0632 0.0539 0.0548
free energy = -0.117179108161E+03 energy without entropy= -0.116738727773E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 36) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.7730523E-04 (-0.3483177E-05)
number of electron 98.0000005 magnetization
augmentation part 9.1112452 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6180
4.2120 2.0126 2.0126 1.8122 1.1401 1.1401 0.8980 0.7374 0.7374 0.6775
0.6775 0.6640 0.6640 0.3986 0.3986 0.4560 0.3838 0.3777 0.3777 0.2772
0.2772 0.1782 0.1119 0.1119 0.1324 0.1103 0.0803 0.0803 0.0862 0.0862
0.0769 0.0715 0.0632 0.0539 0.0548
free energy = -0.117179185466E+03 energy without entropy= -0.116739041419E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 37) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.4196640E-04 (-0.1213889E-05)
number of electron 98.0000005 magnetization
augmentation part 9.1115377 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6662
4.7998 2.1987 2.1927 2.1927 1.2192 1.2192 1.0898 0.7288 0.7288 0.8323
0.6605 0.6605 0.6745 0.3986 0.3986 0.5257 0.4793 0.3811 0.3811 0.3683
0.2772 0.2772 0.1782 0.1119 0.1119 0.1324 0.1103 0.0803 0.0803 0.0862
0.0862 0.0769 0.0715 0.0632 0.0539 0.0548
free energy = -0.117179227432E+03 energy without entropy= -0.116740209125E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 38) ---------------------------------------
eigenvalue-minimisations : 81
total energy-change (2. order) :-0.5499297E-04 (-0.1865199E-05)
number of electron 98.0000005 magnetization
augmentation part 9.1123404 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6996
5.4927 2.4468 2.4468 2.0848 1.2985 1.2546 1.2546 0.7326 0.7326 0.8088
0.6805 0.6805 0.6330 0.6330 0.3986 0.3986 0.4648 0.4648 0.3791 0.3791
0.3684 0.2772 0.2772 0.1782 0.1119 0.1119 0.1324 0.1103 0.0803 0.0803
0.0862 0.0862 0.0769 0.0715 0.0632 0.0539 0.0548
free energy = -0.117179282425E+03 energy without entropy= -0.116741496470E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 39) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.2817641E-04 (-0.6167146E-06)
number of electron 98.0000005 magnetization
augmentation part 9.1123946 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7258
5.7536 2.7091 2.3610 2.3610 1.3312 1.3312 1.0366 1.0125 1.0125 0.7334
0.7334 0.6583 0.6583 0.5852 0.5852 0.3986 0.3986 0.5020 0.4364 0.3813
0.3813 0.3688 0.2772 0.2772 0.1782 0.1119 0.1119 0.1324 0.1103 0.0803
0.0803 0.0862 0.0862 0.0769 0.0715 0.0632 0.0539 0.0548
free energy = -0.117179310602E+03 energy without entropy= -0.116741465297E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 40) ---------------------------------------
eigenvalue-minimisations : 90
total energy-change (2. order) :-0.8083441E-05 (-0.1214079E-05)
number of electron 98.0000005 magnetization
augmentation part 9.1123946 magnetization
free energy = -0.117179318685E+03 energy without entropy= -0.116741012263E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201 0.7089 0.6991
(the norm of the test charge is 1.0000)
1-112.1679 2 -80.0224 3 -40.7401 4 -42.7566 5 -49.5752
6 -42.5997 7 -41.6766 8 -42.7688 9 -42.9436 10 -44.3961
11 -40.9814 12 -41.3983 13 -40.3694 14 -43.0199 15 -40.5603
16 -41.5966 17 -41.2481 18 -41.5583 19 -40.5492 20 -40.3193
21 -42.6085 22 -40.9869 23 -41.5969 24 -44.3349 25 -41.6833
26 -40.7410 27 -42.2824 28 -41.1906 29 -73.7923 30 -74.1017
31 -74.9747 32 -73.9990 33 -62.1275 34 -60.3417 35 -58.1427
36 -59.6832 37 -61.7976 38 -58.2177 39 -60.5366 40 -62.5460
E-fermi : -5.5710 XC(G=0): -2.3330 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.6943 2.00000
2 -26.6701 2.00000
3 -26.5408 2.00000
4 -26.4892 2.00000
5 -26.3908 2.00000
6 -21.3789 2.00000
7 -21.0930 2.00000
8 -20.9999 2.00000
9 -20.6095 2.00000
10 -17.6618 2.00000
11 -17.0892 2.00000
12 -16.0423 2.00000
13 -15.9834 2.00000
14 -15.7743 2.00000
15 -14.7242 2.00000
16 -14.6308 2.00000
17 -14.0393 2.00000
18 -12.7251 2.00000
19 -10.9868 2.00000
20 -10.2929 2.00000
21 -9.8425 2.00000
22 -9.5156 2.00000
23 -9.3935 2.00000
24 -9.1582 2.00000
25 -9.0318 2.00000
26 -8.7331 2.00000
27 -8.4509 2.00000
28 -8.0612 2.00000
29 -7.9085 2.00000
30 -7.8606 2.00000
31 -7.6862 2.00000
32 -7.6849 2.00000
33 -7.6491 2.00000
34 -7.6252 2.00000
35 -7.3606 2.00000
36 -6.5946 2.00000
37 -6.0081 2.00841
38 -5.9110 2.03712
39 -5.8956 2.04405
40 -5.7866 2.06289
41 -5.7608 2.03790
42 -5.7421 2.00572
43 -5.6705 1.73733
44 -5.6531 1.63367
45 -5.6472 1.59556
46 -5.6275 1.45723
47 -5.6142 1.35614
48 -5.5795 1.07197
49 -5.5642 0.94190
50 -5.5478 0.80445
51 -5.5347 0.69785
52 -5.5269 0.63648
53 -5.5245 0.61751
54 -5.5005 0.44251
55 -5.4892 0.36755
56 -5.4816 0.32069
57 -5.4678 0.24239
58 -5.4215 0.04927
59 -5.4054 0.00630
60 -5.3764 -0.04424
61 -5.3649 -0.05607
62 -5.3305 -0.07076
63 -5.0938 -0.00379
64 -3.4446 -0.00000
65 -2.7072 -0.00000
66 -2.3481 -0.00000
67 -1.8525 -0.00000
68 -1.7546 -0.00000
69 -1.7386 -0.00000
70 -0.5113 -0.00000
71 -0.3882 -0.00000
72 -0.2450 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
-26.008 -0.003 0.088 -0.081 -0.002 8.095 0.001 -0.042
-0.003 -25.956 -0.050 -0.072 0.084 0.001 8.071 0.024
0.088 -0.050 -26.001 0.003 0.060 -0.042 0.024 8.092
-0.081 -0.072 0.003 -26.056 0.006 0.039 0.035 -0.001
-0.002 0.084 0.060 0.006 -26.002 0.001 -0.040 -0.029
8.095 0.001 -0.042 0.039 0.001 2.179 0.001 0.016
0.001 8.071 0.024 0.035 -0.040 0.001 2.189 -0.009
-0.042 0.024 8.092 -0.001 -0.029 0.016 -0.009 2.180
0.039 0.035 -0.001 8.118 -0.002 -0.016 -0.014 0.000
0.001 -0.040 -0.029 -0.002 8.093 0.000 0.016 0.010
-0.004 -0.004 -0.001 0.001 -0.002 0.014 0.016 0.000
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-0.002 -0.000 0.002 -0.003 -0.004 -0.016 -0.002 -0.005
total augmentation occupancy for first ion, spin component: 1
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0.002 2.003 0.001 -0.001 0.001 0.008 0.013 0.001 -0.005 0.007 -0.012 -0.015 0.082 -0.017 -0.030 -0.041
0.000 0.001 2.001 0.000 -0.000 0.003 0.001 0.004 -0.000 0.002 -0.001 -0.001 0.002 -0.008 -0.019 0.001
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0.001 0.001 -0.000 -0.000 2.002 0.004 0.007 0.002 -0.001 0.008 -0.006 -0.009 0.026 -0.036 -0.015 -0.010
0.010 0.008 0.003 -0.004 0.004 0.024 0.017 0.012 -0.012 0.012 -0.031 -0.009 0.192 -0.064 -0.146 -0.051
0.008 0.013 0.001 -0.005 0.007 0.017 0.037 0.002 -0.012 0.025 -0.040 -0.012 0.255 -0.208 -0.066 -0.070
0.003 0.001 0.004 -0.000 0.002 0.012 0.002 0.014 0.001 0.011 -0.010 -0.003 0.113 0.047 -0.060 -0.026
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-0.010 -0.012 -0.001 0.005 -0.006 -0.031 -0.040 -0.010 0.029 -0.020 2.000 0.015 -0.139 0.142 0.143 0.129
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0.073 0.082 0.002 -0.031 0.026 0.192 0.255 0.113 -0.068 0.249 -0.139 -0.100 2.511 -1.023 -0.810 -0.637
-0.030 -0.017 -0.008 0.027 -0.036 -0.064 -0.208 0.047 0.086 -0.090 0.142 0.055 -1.023 1.475 0.256 0.291
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-0.037 -0.041 0.001 0.015 -0.010 -0.051 -0.070 -0.026 0.022 -0.062 0.129 0.029 -0.637 0.291 0.209 0.181
0.014 0.002 0.006 -0.013 0.019 0.026 0.046 -0.000 -0.022 0.023 -0.094 -0.017 0.289 -0.269 -0.117 -0.094
-0.010 0.014 0.010 -0.004 0.008 0.030 0.024 0.009 -0.020 0.009 -0.081 -0.013 0.207 -0.117 -0.190 -0.069
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald -29.35029 -464.45263 534.42885 20.18642 -198.71926 136.39803
Hartree 1398.87221 864.63689 1888.68615 -1.11744 -109.71230 -22.46723
E(xc) -357.91811 -357.28106 -357.21991 0.13964 -0.76474 0.91217
Local -2435.81028 -1462.37961 -3498.05282 5.10230 293.47354 -76.16297
n-local -35.95352 -31.47904 -36.82898 -1.63859 -3.23170 1.98731
augment 189.16440 187.66243 189.03112 0.13506 0.22488 -0.52014
Kinetic 1257.28387 1237.82826 1256.62169 -35.59068 7.61873 -33.46099
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.6038567 -13.3568960 -11.2260431 -12.7832843 -11.1108446 6.6861930
in kB -0.7613816 -6.3407751 -5.3292183 -6.0684706 -5.2745313 3.1740643
external PRESSURE = -4.1437917 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.491E+02 -.240E+03 0.103E+03 -.499E+02 0.246E+03 -.106E+03 0.254E+00 -.590E+01 0.162E+01 0.198E-02 -.117E-01 0.819E-02
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0.260E+02 -.703E+02 0.382E+02 -.404E+02 0.101E+03 -.587E+02 0.555E+01 -.122E+02 0.812E+01 0.654E-03 0.173E-03 -.195E-03
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0.901E+02 0.396E+02 0.990E+02 -.101E+03 -.457E+02 -.123E+03 0.153E+02 0.819E+01 0.332E+02 0.244E-03 -.848E-04 0.365E-02
0.453E+02 -.111E+02 0.444E+02 -.467E+02 0.114E+02 -.443E+02 0.253E+01 -.610E+00 0.712E-01 0.708E-03 -.119E-02 -.250E-02
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0.147E+03 -.890E+01 0.871E+02 -.159E+03 0.994E+01 -.951E+02 0.162E+01 -.255E+00 0.119E+01 -.842E-03 0.117E-03 0.178E-02
-.578E+02 0.146E+03 -.762E+02 0.527E+02 -.154E+03 0.730E+02 0.523E+01 0.778E+01 0.356E+01 -.962E-03 0.368E-03 -.868E-03
-.232E+02 0.152E+02 -.114E+02 0.388E+02 -.205E+02 0.144E+02 -.160E+02 0.547E+01 -.324E+01 -.583E-03 0.137E-02 0.144E-02
-.126E+03 0.800E+01 -.902E+02 0.137E+03 -.856E+01 0.980E+02 -.126E+01 -.100E+00 -.822E+00 0.251E-03 -.787E-03 0.288E-02
-.426E+02 -.319E+02 -.120E+03 0.419E+02 0.318E+02 0.116E+03 -.311E+01 -.200E+01 -.451E+01 0.488E-03 0.442E-03 0.128E-02
0.420E+01 0.675E+01 0.436E+01 -.426E+01 -.664E+01 -.453E+01 0.858E-01 -.167E+00 0.270E+00 0.103E-02 0.520E-03 0.876E-03
-----------------------------------------------------------------------------------------------
0.811E+01 0.134E+02 -.667E+01 -.302E-13 0.100E-12 0.115E-13 -.811E+01 -.134E+02 0.665E+01 0.140E-01 -.192E-01 0.173E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.73600 7.41664 7.85737 -0.558037 0.233311 -0.455309
-9.07029 -0.30746 23.93626 -0.212815 -1.393207 -0.598074
3.38960 4.91353 3.56792 -0.101604 -0.244498 0.161414
2.43816 13.30306 3.60727 0.010955 -0.027499 -0.007179
2.45575 5.78009 10.59239 -8.907959 19.074241 -12.374423
2.51572 0.77450 9.71259 -0.530426 0.665840 0.641054
7.21069 4.83174 12.34303 0.059464 0.086237 -0.249580
2.35508 14.03979 1.92078 0.025383 -0.030134 -0.007854
11.21404 3.71798 3.67497 0.470071 -0.154738 0.155875
5.43717 15.36757 0.68004 0.100774 0.250603 -0.012916
5.59542 14.38926 4.78167 0.468442 -0.265843 0.405760
-0.28328 15.48932 7.41201 0.087497 0.111917 0.167732
6.49110 1.63321 4.05062 0.056000 0.013806 -0.027447
2.42396 13.61961 2.74282 -0.037460 0.065623 0.032791
6.44636 5.09096 1.48845 -0.118941 -0.348754 0.076367
12.39448 5.85002 1.77599 -0.220049 -0.378120 0.183115
7.08748 9.24422 14.65375 0.000659 -0.008842 -0.001661
1.16201 4.61456 6.21206 0.048444 -0.099087 0.059238
6.69566 5.76611 1.31462 0.126264 0.403287 -0.067565
7.19145 1.85220 4.20319 0.156137 -0.031301 -0.115022
9.29358 6.28301 9.40569 0.307474 -0.565721 0.357610
5.06502 14.63829 4.34302 -0.515445 0.193575 -0.401838
12.73291 6.43955 1.48811 0.221479 0.363679 -0.178726
14.61106 3.30129 0.43165 0.330369 0.288855 -0.262625
1.77252 4.66579 14.11143 -0.317121 -0.110373 -0.426065
3.67861 5.51142 3.23522 0.107936 0.246691 -0.163981
5.66096 12.32792 7.97276 0.158824 1.431534 0.579597
13.95294 9.36576 6.33864 -0.026922 0.056139 -0.093947
6.29804 2.61086 0.50708 -4.008473 -10.393856 0.830865
14.12954 -11.83898 -16.83981 3.909774 2.103977 8.669442
-0.31716 18.69097 40.08085 1.078630 -0.286570 0.178624
47.73602 -39.83421 25.99709 8.259598 -19.580715 12.675216
1.98800 1.28145 10.64533 0.038716 -0.081805 -0.834187
5.82367 1.38399 0.60703 3.918443 10.111049 -0.842956
4.54668 2.69055 5.62242 -10.367397 0.786841 -6.817520
8.46433 5.82385 8.81363 0.157935 0.212993 0.355229
12.29130 3.35614 3.90856 -0.461789 0.157962 -0.163006
35.49091 2.63285 -8.73642 10.084912 -0.663605 7.026956
14.63382 3.42140 14.34425 -3.831690 -2.136477 -8.550032
-47.02933 56.78817 -12.28337 0.031952 -0.057014 0.095026
-----------------------------------------------------------------------------------
total drift: 0.006383 -0.002385 -0.001008
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -117.1793186852 eV
energy without entropy= -116.7410122626 energy(sigma->0) = -117.03321654
d Force =-0.7273115E+01[-0.189E+02, 0.440E+01] d Energy =-0.1171309E+01-0.610E+01
d Force =-0.7615224E+02[-0.120E+03,-0.319E+02] d Ewald =-0.6803687E+02-0.812E+01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.944E+02 g(Stress)= 0.000E+00
retain information from N= 8 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 32.2145
eigenvalue spectrum of G is213.2827 41.4869 1.6208 0.0022 0.0133 0.4838 0.4838 0.3428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.2939280E+01 (-0.1538987E+01)
number of electron 98.0000008 magnetization
augmentation part 9.2567493 magnetization
free energy = -0.114240030554E+03 energy without entropy= -0.113685808497E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 2) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2522462E+02 (-0.8214044E+01)
number of electron 98.0000020 magnetization
augmentation part 9.6092728 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1870
0.1870
free energy = -0.139464652554E+03 energy without entropy= -0.139226146086E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 3) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.1512609E+02 (-0.2034452E+01)
number of electron 98.0000015 magnetization
augmentation part 8.5199020 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1816
0.2421 0.1212
free energy = -0.124338558623E+03 energy without entropy= -0.124044982129E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 4) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.6612311E+01 (-0.9759336E+00)
number of electron 98.0000024 magnetization
augmentation part 9.4257731 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1455
0.1801 0.1801 0.0763
free energy = -0.117726248103E+03 energy without entropy= -0.117495284096E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 5) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.2871339E+01 (-0.3721948E+00)
number of electron 98.0000020 magnetization
augmentation part 8.9225289 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1510
0.2295 0.2295 0.0966 0.0486
free energy = -0.114854909374E+03 energy without entropy= -0.114399169763E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 6) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.3702748E-01 (-0.3634487E+00)
number of electron 98.0000026 magnetization
augmentation part 9.1192449 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1521
0.2789 0.2789 0.1056 0.0649 0.0322
free energy = -0.114817881897E+03 energy without entropy= -0.114620480736E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 7) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.8912417E+00 (-0.1285715E+00)
number of electron 98.0000020 magnetization
augmentation part 8.9869015 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1537
0.3003 0.3003 0.1497 0.0918 0.0427 0.0371
free energy = -0.113926640172E+03 energy without entropy= -0.113688738180E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 8) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2645729E-01 (-0.1754651E+00)
number of electron 98.0000020 magnetization
augmentation part 9.1952337 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1592
0.3431 0.3431 0.2023 0.0955 0.0606 0.0348 0.0348
free energy = -0.113953097462E+03 energy without entropy= -0.113591888478E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 9) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.3640175E+00 (-0.1339415E+00)
number of electron 98.0000011 magnetization
augmentation part 8.9882206 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1621
0.3599 0.3599 0.2456 0.1262 0.0896 0.0451 0.0353 0.0353
free energy = -0.113589079955E+03 energy without entropy= -0.113052440887E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 10) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1023452E-01 (-0.8173351E-01)
number of electron 98.0000022 magnetization
augmentation part 9.2894750 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1741
0.3777 0.3777 0.3512 0.1920 0.0842 0.0769 0.0378 0.0378 0.0317
free energy = -0.113599314480E+03 energy without entropy= -0.113271910569E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 11) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.3509312E-01 (-0.2823864E-01)
number of electron 98.0000022 magnetization
augmentation part 9.2129484 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1742
0.4075 0.4075 0.3414 0.2298 0.0934 0.0934 0.0607 0.0377 0.0377 0.0324
free energy = -0.113564221363E+03 energy without entropy= -0.113225673609E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 12) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.2555127E-01 (-0.8469901E-01)
number of electron 98.0000022 magnetization
augmentation part 9.1646803 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1774
0.4554 0.4554 0.2857 0.2857 0.1282 0.0879 0.0879 0.0580 0.0376 0.0376
0.0319
free energy = -0.113538670096E+03 energy without entropy= -0.113208178260E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 13) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.3176411E-01 (-0.1151421E-01)
number of electron 98.0000020 magnetization
augmentation part 9.1319528 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2101
0.6120 0.6120 0.3227 0.3227 0.1817 0.1378 0.0949 0.0732 0.0569 0.0376
0.0376 0.0321
free energy = -0.113506905991E+03 energy without entropy= -0.113107917396E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 14) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.8557099E-02 (-0.5792940E-02)
number of electron 98.0000019 magnetization
augmentation part 9.1368132 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2456
0.8618 0.8618 0.3506 0.3506 0.2201 0.1407 0.0899 0.0835 0.0705 0.0561
0.0376 0.0376 0.0320
free energy = -0.113498348892E+03 energy without entropy= -0.113081472723E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 15) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.6590743E-02 (-0.3000089E-01)
number of electron 98.0000014 magnetization
augmentation part 9.1257291 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2486
0.8655 0.8655 0.3653 0.3653 0.3277 0.1450 0.1450 0.0902 0.0820 0.0660
0.0563 0.0376 0.0376 0.0320
free energy = -0.113491758149E+03 energy without entropy= -0.113000119868E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 16) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2090558E-01 (-0.8288918E-02)
number of electron 98.0000013 magnetization
augmentation part 9.1583501 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2470
1.1351 0.5100 0.5100 0.3760 0.3760 0.1575 0.1575 0.0884 0.0884 0.0320
0.0376 0.0376 0.0778 0.0562 0.0645
free energy = -0.113512663731E+03 energy without entropy= -0.113008001610E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 17) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1290627E-01 (-0.4377618E-02)
number of electron 98.0000013 magnetization
augmentation part 9.1262131 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2419
1.1362 0.6088 0.3892 0.3892 0.3243 0.2155 0.2155 0.1206 0.0932 0.0320
0.0376 0.0376 0.0793 0.0731 0.0565 0.0616
free energy = -0.113499757462E+03 energy without entropy= -0.113008930312E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 18) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1221100E-01 (-0.2145578E-02)
number of electron 98.0000013 magnetization
augmentation part 9.1568475 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2799
1.1028 1.1028 0.4875 0.4875 0.3309 0.3309 0.1970 0.1445 0.1097 0.0958
0.0320 0.0376 0.0376 0.0781 0.0683 0.0567 0.0588
free energy = -0.113487546457E+03 energy without entropy= -0.112980172283E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 19) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1494809E-01 (-0.5264428E-02)
number of electron 98.0000015 magnetization
augmentation part 9.1210439 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3032
1.2991 1.2991 0.5544 0.5544 0.3377 0.3377 0.2106 0.1517 0.1517 0.0965
0.0965 0.0320 0.0376 0.0376 0.0769 0.0685 0.0569 0.0585
free energy = -0.113472598366E+03 energy without entropy= -0.112977966241E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 20) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.8120469E-02 (-0.2431645E-02)
number of electron 98.0000015 magnetization
augmentation part 9.1260928 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3188
1.8303 1.0578 0.5885 0.5885 0.3367 0.3367 0.3370 0.1680 0.1636 0.1027
0.0978 0.0320 0.0376 0.0376 0.0816 0.0763 0.0683 0.0569 0.0584
free energy = -0.113480718836E+03 energy without entropy= -0.113003420173E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 21) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.3801394E-02 (-0.2170065E-02)
number of electron 98.0000015 magnetization
augmentation part 9.1688591 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3335
2.2019 0.9527 0.5694 0.5694 0.5707 0.3374 0.3374 0.1759 0.1759 0.1385
0.0988 0.0988 0.0320 0.0376 0.0376 0.0762 0.0762 0.0679 0.0569 0.0584
free energy = -0.113484520230E+03 energy without entropy= -0.113011226340E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 22) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.3668364E-04 (-0.8609544E-03)
number of electron 98.0000016 magnetization
augmentation part 9.1608262 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3247
2.2018 0.9530 0.6043 0.5647 0.5647 0.3377 0.3377 0.1809 0.1809 0.1336
0.1189 0.0991 0.0991 0.0320 0.0376 0.0376 0.0760 0.0760 0.0679 0.0569
0.0584
free energy = -0.113484556913E+03 energy without entropy= -0.113012370716E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 23) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.1797200E-02 (-0.2328085E-03)
number of electron 98.0000016 magnetization
augmentation part 9.1556315 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3184
2.1841 0.9566 0.6353 0.5620 0.5620 0.3372 0.3372 0.2277 0.1821 0.1518
0.1518 0.0320 0.0376 0.0376 0.0991 0.0991 0.0569 0.0584 0.0679 0.0772
0.0760 0.0760
free energy = -0.113482759714E+03 energy without entropy= -0.113013678203E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 24) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.2631166E-04 (-0.1784268E-03)
number of electron 98.0000016 magnetization
augmentation part 9.1524176 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3524
2.1981 0.9855 0.8363 0.8363 0.5389 0.5389 0.3365 0.3365 0.2977 0.1778
0.1659 0.1426 0.0989 0.0989 0.0320 0.0376 0.0376 0.0569 0.0584 0.0768
0.0768 0.0679 0.0727
free energy = -0.113482786025E+03 energy without entropy= -0.113020885221E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 25) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.7972298E-03 (-0.5781219E-04)
number of electron 98.0000016 magnetization
augmentation part 9.1525094 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3870
2.1435 1.5312 0.9655 0.6882 0.6882 0.5585 0.5585 0.3369 0.3369 0.2791
0.1802 0.1629 0.1435 0.0989 0.0989 0.0320 0.0376 0.0376 0.0569 0.0584
0.0768 0.0768 0.0679 0.0727
free energy = -0.113483583255E+03 energy without entropy= -0.113019227829E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 26) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1693032E-04 (-0.1534550E-04)
number of electron 98.0000016 magnetization
augmentation part 9.1524563 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4182
2.1838 2.0456 0.9235 0.7611 0.7611 0.5584 0.5584 0.5073 0.3370 0.3370
0.2807 0.1804 0.1628 0.1434 0.0989 0.0989 0.0376 0.0376 0.0320 0.0569
0.0584 0.0768 0.0768 0.0679 0.0727
free energy = -0.113483566325E+03 energy without entropy= -0.113021061508E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 27) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.3233957E-04 (-0.3165783E-05)
number of electron 98.0000016 magnetization
augmentation part 9.1516392 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4286
2.3928 1.9227 0.8645 0.8645 0.7054 0.7054 0.5628 0.5628 0.3370 0.3370
0.4080 0.2798 0.1804 0.1628 0.1434 0.0989 0.0989 0.0376 0.0376 0.0320
0.0569 0.0584 0.0768 0.0768 0.0679 0.0727
free energy = -0.113483598664E+03 energy without entropy= -0.113021429274E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 28) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.1515363E-04 (-0.1730923E-05)
number of electron 98.0000016 magnetization
augmentation part 9.1516506 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4601
2.5124 1.6033 1.6033 0.8853 0.8853 0.6402 0.6402 0.5617 0.5617 0.3370
0.3370 0.3743 0.2805 0.1803 0.1628 0.1434 0.0989 0.0989 0.0376 0.0376
0.0320 0.0569 0.0584 0.0768 0.0768 0.0679 0.0727
free energy = -0.113483613818E+03 energy without entropy= -0.113021209306E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 29) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) : 0.5554359E-05 (-0.9463847E-06)
number of electron 98.0000016 magnetization
augmentation part 9.1516506 magnetization
free energy = -0.113483608264E+03 energy without entropy= -0.113021984885E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201 0.7089 0.6991
(the norm of the test charge is 1.0000)
1-112.1719 2 -80.0170 3 -40.7563 4 -42.7594 5 -54.8799
6 -42.5626 7 -41.6839 8 -42.7714 9 -42.9071 10 -44.3837
11 -41.0292 12 -41.4000 13 -40.4017 14 -43.0238 15 -40.5790
16 -41.6189 17 -41.2517 18 -41.5544 19 -40.5682 20 -40.3536
21 -42.6012 22 -41.0354 23 -41.6189 24 -44.3262 25 -41.6929
26 -40.7573 27 -42.2605 28 -41.1942 29 -73.7964 30 -74.1140
31 -74.9785 32 -74.1236 33 -62.1415 34 -60.3475 35 -58.1156
36 -59.6873 37 -61.8075 38 -58.1915 39 -60.5509 40 -62.5479
E-fermi : -5.5733 XC(G=0): -2.3332 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.6983 2.00000
2 -26.6739 2.00000
3 -26.5455 2.00000
4 -26.4934 2.00000
5 -26.3948 2.00000
6 -22.0078 2.00000
7 -21.3706 2.00000
8 -21.0045 2.00000
9 -20.6063 2.00000
10 -17.8897 2.00000
11 -17.0914 2.00000
12 -16.0429 2.00000
13 -15.9591 2.00000
14 -15.7486 2.00000
15 -14.7140 2.00000
16 -14.6275 2.00000
17 -14.0416 2.00000
18 -12.7291 2.00000
19 -10.9819 2.00000
20 -10.3090 2.00000
21 -9.8793 2.00000
22 -9.5285 2.00000
23 -9.4061 2.00000
24 -9.1661 2.00000
25 -9.0660 2.00000
26 -8.7395 2.00000
27 -8.3810 2.00000
28 -8.0594 2.00000
29 -7.9072 2.00000
30 -7.8633 2.00000
31 -7.6884 2.00000
32 -7.6882 2.00000
33 -7.6532 2.00000
34 -7.6295 2.00000
35 -7.2031 2.00000
36 -6.5716 2.00000
37 -6.2067 2.00007
38 -6.1014 2.00121
39 -5.9011 2.04258
40 -5.7895 2.06323
41 -5.7619 2.03618
42 -5.7383 1.99223
43 -5.6765 1.75752
44 -5.6555 1.63423
45 -5.6495 1.59576
46 -5.6298 1.45765
47 -5.6168 1.35817
48 -5.5818 1.07114
49 -5.5667 0.94391
50 -5.5506 0.80890
51 -5.5378 0.70458
52 -5.5292 0.63650
53 -5.5268 0.61800
54 -5.5029 0.44316
55 -5.4919 0.37015
56 -5.4839 0.32061
57 -5.4702 0.24267
58 -5.4265 0.05758
59 -5.4102 0.01202
60 -5.3810 -0.04132
61 -5.3702 -0.05334
62 -5.3417 -0.06943
63 -5.0980 -0.00395
64 -3.4479 -0.00000
65 -2.7080 -0.00000
66 -2.3666 -0.00000
67 -1.8693 -0.00000
68 -1.7580 -0.00000
69 -1.7422 -0.00000
70 -0.5177 -0.00000
71 -0.3938 -0.00000
72 -0.2502 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
-26.011 -0.003 0.088 -0.081 -0.002 8.097 0.002 -0.042
-0.003 -25.959 -0.050 -0.072 0.083 0.002 8.072 0.024
0.088 -0.050 -26.004 0.003 0.060 -0.042 0.024 8.094
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald -23.27393 -457.60163 537.71864 16.33821 -203.81461 141.65093
Hartree 1402.25307 869.31361 1890.90657 -0.46068 -109.46622 -23.56421
E(xc) -358.65001 -358.04528 -357.96679 0.14942 -0.74380 0.90881
Local -2441.55887 -1468.86700 -3500.27302 4.72361 293.43429 -75.77958
n-local -37.64814 -33.12088 -38.39566 -1.59093 -3.26870 1.89091
augment 189.27269 187.67812 189.11591 0.21661 0.35693 -0.58755
Kinetic 1262.10110 1243.34844 1261.07862 -36.45229 6.63538 -32.12748
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.6037662 -5.1867625 -5.7078649 -17.0760548 -16.8667167 12.3918167
in kB 2.1854962 -2.4622558 -2.7096331 -8.1063312 -8.0069544 5.8826334
external PRESSURE = -0.9954642 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.490E+02 -.240E+03 0.103E+03 -.498E+02 0.247E+03 -.106E+03 0.251E+00 -.587E+01 0.161E+01 -.154E-02 -.611E-02 0.349E-03
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0.146E+02 0.638E+01 -.532E+01 -.167E+02 -.109E+02 0.784E+01 0.198E+01 0.419E+01 -.234E+01 0.258E-03 -.253E-03 0.398E-03
0.416E+01 0.142E+02 -.155E+02 -.411E+01 -.150E+02 0.178E+02 -.393E-01 0.814E+00 -.231E+01 0.820E-03 0.772E-03 -.324E-03
0.284E+02 -.731E+02 0.405E+02 -.531E+02 0.125E+03 -.748E+02 0.721E+01 -.152E+02 0.102E+02 -.721E-03 -.422E-03 -.780E-03
-.113E+02 0.252E+02 0.266E+02 0.129E+02 -.266E+02 -.295E+02 -.216E+01 0.205E+01 0.369E+01 -.272E-03 -.405E-04 -.113E-02
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0.580E+01 0.670E+00 0.171E+02 -.597E+01 0.391E+00 -.192E+02 0.201E+00 -.109E+01 0.209E+01 0.827E-03 0.379E-03 0.464E-03
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0.170E+01 0.570E+01 -.542E+02 -.157E+01 -.610E+01 0.597E+02 0.190E+00 0.694E+00 -.575E+01 0.307E-03 -.690E-04 -.144E-03
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-.681E+02 -.116E+03 0.294E+02 0.778E+02 0.141E+03 -.315E+02 -.137E+02 -.354E+02 0.290E+01 -.767E-03 0.373E-03 0.283E-02
0.897E+02 0.395E+02 0.986E+02 -.101E+03 -.455E+02 -.123E+03 0.153E+02 0.817E+01 0.332E+02 -.216E-03 -.428E-03 -.460E-02
0.452E+02 -.108E+02 0.443E+02 -.466E+02 0.112E+02 -.442E+02 0.251E+01 -.608E+00 0.686E-01 0.227E-03 -.585E-03 -.193E-02
-.359E+02 0.234E+01 -.421E+02 0.660E+02 -.612E+02 0.802E+02 -.132E+02 0.219E+02 -.138E+02 -.414E-02 -.121E-02 -.438E-02
0.122E+02 0.391E+02 -.172E+02 -.186E+02 -.336E+02 0.318E+02 0.655E+01 -.559E+01 -.155E+02 -.365E-02 0.186E-02 -.826E-03
0.318E+02 0.132E+03 0.614E+01 -.297E+02 -.127E+03 -.655E+01 0.179E+01 0.465E+01 -.423E+00 -.776E-03 0.528E-03 0.215E-02
0.153E+03 -.916E+01 0.910E+02 -.169E+03 0.104E+02 -.102E+03 0.921E+00 -.209E+00 0.708E+00 -.437E-02 0.146E-02 -.343E-02
-.579E+02 0.146E+03 -.762E+02 0.528E+02 -.154E+03 0.730E+02 0.524E+01 0.783E+01 0.357E+01 0.100E-03 -.257E-03 -.383E-03
-.230E+02 0.152E+02 -.113E+02 0.384E+02 -.204E+02 0.144E+02 -.160E+02 0.547E+01 -.324E+01 0.704E-03 0.684E-03 0.120E-02
-.131E+03 0.812E+01 -.941E+02 0.147E+03 -.902E+01 0.105E+03 -.550E+00 -.683E-01 -.274E+00 -.534E-02 0.168E-02 -.461E-02
-.425E+02 -.317E+02 -.120E+03 0.418E+02 0.316E+02 0.115E+03 -.310E+01 -.199E+01 -.450E+01 -.744E-04 -.702E-03 -.167E-02
0.420E+01 0.674E+01 0.436E+01 -.426E+01 -.663E+01 -.454E+01 0.854E-01 -.166E+00 0.269E+00 0.948E-03 -.100E-03 -.173E-03
-----------------------------------------------------------------------------------------------
0.678E+01 0.167E+02 -.890E+01 -.622E-14 -.194E-12 0.213E-13 -.675E+01 -.167E+02 0.892E+01 -.206E-01 -.271E-03 -.171E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.73600 7.41664 7.85737 -0.558825 0.239225 -0.455432
-9.06911 -0.29976 23.93984 -0.208622 -1.352305 -0.579437
3.38980 4.91406 3.56754 -0.121871 -0.285920 0.183847
2.43812 13.30326 3.60717 0.010869 -0.028676 -0.005376
2.46880 5.74477 10.61375 -17.545929 36.457202 -24.041971
2.51877 0.77065 9.71141 -0.580755 0.714957 0.727144
7.21049 4.83137 12.34408 0.059589 0.085716 -0.248651
2.35496 14.03986 1.92095 0.025344 -0.029487 -0.010036
11.21185 3.71869 3.67427 0.573825 -0.189095 0.178327
5.43666 15.36625 0.68016 0.127260 0.321135 -0.018773
5.59383 14.39016 4.78030 0.598797 -0.326354 0.514173
-0.28373 15.48878 7.41122 0.087438 0.112029 0.167367
6.49072 1.63310 4.05073 0.056111 0.016329 -0.026604
2.42412 13.61931 2.74268 -0.037768 0.066085 0.032716
6.44665 5.09183 1.48828 -0.144935 -0.418578 0.094228
12.39517 5.85123 1.77540 -0.270940 -0.466567 0.226250
7.08747 9.24426 14.65374 0.000766 -0.008798 -0.001692
1.16146 4.61514 6.21191 0.037665 -0.093862 0.059978
6.69533 5.76499 1.31475 0.152179 0.473383 -0.085654
7.19128 1.85224 4.20345 0.144491 -0.028788 -0.108396
9.29254 6.28564 9.40438 0.278332 -0.579662 0.335908
5.06680 14.63768 4.34437 -0.645839 0.255388 -0.509556
12.73220 6.43840 1.48867 0.272268 0.452133 -0.222086
14.60976 3.30006 0.43367 0.327079 0.292978 -0.323999
1.77325 4.66629 14.11403 -0.336168 -0.120100 -0.394074
3.67838 5.51085 3.23564 0.128091 0.287914 -0.186340
5.66006 12.31994 7.96943 0.154224 1.386595 0.561803
13.95304 9.36552 6.33904 -0.026949 0.056010 -0.093897
6.29827 2.61157 0.50704 -4.006381 -10.388387 0.831174
14.12943 -11.83869 -16.84166 3.921077 2.106770 8.717806
-0.32154 18.69176 40.08138 1.069015 -0.283162 0.175901
47.72618 -39.79674 25.97394 16.917066 -36.953917 24.320386
1.98691 1.28326 10.64596 0.088786 -0.137062 -0.917767
5.82390 1.38476 0.60703 3.889430 10.034102 -0.838206
4.56252 2.68912 5.63222 -15.390970 1.077639 -10.247568
8.46340 5.82267 8.81197 0.188982 0.224249 0.377964
12.29352 3.35536 3.90932 -0.565232 0.192526 -0.184847
35.47623 2.63392 -8.74701 15.130104 -0.967806 10.445183
14.63367 3.42137 14.34446 -3.829186 -2.136908 -8.544005
-47.02947 56.78842 -12.28377 0.031581 -0.056929 0.094214
-----------------------------------------------------------------------------------
total drift: 0.008364 -0.003613 0.003931
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -113.4836082638 eV
energy without entropy= -113.0219848850 energy(sigma->0) = -113.32973380
d Force =-0.3791233E+01[-0.490E+01,-0.269E+01] d Energy =-0.3695710E+01-0.955E-01
d Force =-0.1629955E+02[-0.179E+02,-0.147E+02] d Ewald =-0.1621721E+02-0.823E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.269E+03 g(Stress)= 0.000E+00
retain information from N= 5 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 51.0043
eigenvalue spectrum of G is241.1893 10.6899 2.1228 0.6684 0.3512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 1) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.9685881E+03 (-0.4133723E+03)
number of electron 97.9999950 magnetization
augmentation part 10.6336180 magnetization
free energy = 0.855104445562E+03 energy without entropy= 0.855404829487E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 2) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.9985681E+02 (-0.8575265E+02)
number of electron 97.9999976 magnetization
augmentation part 10.6437873 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2624
2.2624
free energy = 0.755247636118E+03 energy without entropy= 0.755278508911E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 3) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.1980859E+03 (-0.1737346E+03)
number of electron 97.9999959 magnetization
augmentation part 11.8357628 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4228
2.2429 0.6027
free energy = 0.557161731577E+03 energy without entropy= 0.557227996273E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 4) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.2057038E+03 (-0.3965015E+02)
number of electron 97.9999952 magnetization
augmentation part 11.2106969 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0487
2.0295 0.5583 0.5583
free energy = 0.762865568800E+03 energy without entropy= 0.762911008035E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 5) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.4319065E+02 (-0.1717462E+02)
number of electron 97.9999962 magnetization
augmentation part 11.4991095 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8830
1.9387 0.6685 0.6685 0.2563
free energy = 0.806056217446E+03 energy without entropy= 0.806078974514E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 6) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1323417E+02 (-0.1440707E+02)
number of electron 97.9999950 magnetization
augmentation part 10.9396465 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7839
1.8608 0.7795 0.7795 0.3305 0.1693
free energy = 0.819290390264E+03 energy without entropy= 0.819334234884E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 7) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1244477E+02 (-0.7594470E+01)
number of electron 97.9999957 magnetization
augmentation part 11.0836104 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6812
1.8551 0.7366 0.7366 0.4369 0.1609 0.1609
free energy = 0.831735161873E+03 energy without entropy= 0.831744475307E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 8) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2659807E+01 (-0.4030002E+01)
number of electron 97.9999946 magnetization
augmentation part 10.8210201 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6388
1.8107 0.7678 0.7678 0.5757 0.2159 0.2159 0.1179
free energy = 0.834394968786E+03 energy without entropy= 0.834387202507E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 9) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.6841214E+01 (-0.3102344E+00)
number of electron 97.9999942 magnetization
augmentation part 10.6653719 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6134
1.7773 0.8227 0.8227 0.6176 0.2844 0.2844 0.1489 0.1489
free energy = 0.841236182702E+03 energy without entropy= 0.841247559339E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 10) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.8298370E+00 (-0.1048432E+01)
number of electron 97.9999951 magnetization
augmentation part 10.9803253 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5868
1.6987 0.7823 0.7823 0.6449 0.6449 0.2373 0.1726 0.1726 0.1453
free energy = 0.840406345751E+03 energy without entropy= 0.840436575183E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 11) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.2446432E+01 (-0.3085439E+01)
number of electron 97.9999989 magnetization
augmentation part 10.0653079 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5473
1.7601 0.6946 0.6946 0.7462 0.7462 0.2035 0.2035 0.1646 0.1646 0.0954
free energy = 0.837959913331E+03 energy without entropy= 0.837957278887E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 12) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.7410251E+00 (-0.9116417E+01)
number of electron 97.9999947 magnetization
augmentation part 11.3610273 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5476
1.8116 0.9299 0.9299 0.7756 0.5017 0.2494 0.2494 0.1699 0.1699 0.1453
0.0906
free energy = 0.838700938414E+03 energy without entropy= 0.838811251338E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 13) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1684296E+00 (-0.3767385E+01)
number of electron 97.9999955 magnetization
augmentation part 10.8484429 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5260
1.8541 0.9745 0.9745 0.6305 0.6305 0.2663 0.2663 0.1898 0.1898 0.1476
0.1098 0.0786
free energy = 0.838532508813E+03 energy without entropy= 0.838798472181E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 14) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.3335654E+01 (-0.5487785E+00)
number of electron 97.9999949 magnetization
augmentation part 11.0031575 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5150
1.8618 1.0574 1.0574 0.6498 0.6498 0.3052 0.2496 0.2203 0.2203 0.1511
0.0947 0.0886 0.0886
free energy = 0.841868162914E+03 energy without entropy= 0.841968461931E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 15) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.2469781E+00 (-0.2281950E+01)
number of electron 97.9999951 magnetization
augmentation part 10.8714943 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5150
1.9115 1.1374 1.1374 0.6495 0.5956 0.5956 0.2182 0.2182 0.1623 0.1623
0.1387 0.1387 0.0847 0.0607
free energy = 0.842115141021E+03 energy without entropy= 0.842064549508E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 16) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1382464E+01 (-0.9931003E-01)
number of electron 97.9999952 magnetization
augmentation part 10.6454241 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5049
1.8223 1.1804 1.1804 0.7065 0.6093 0.6093 0.2794 0.2794 0.1891 0.1891
0.1384 0.1384 0.1089 0.0711 0.0711
free energy = 0.843497605256E+03 energy without entropy= 0.843445994232E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 17) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1580799E+01 (-0.7661839E+00)
number of electron 97.9999942 magnetization
augmentation part 10.6958654 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4918
1.7897 1.3350 0.8771 0.8771 0.8730 0.3605 0.3605 0.3675 0.1998 0.1998
0.1378 0.1378 0.1192 0.0912 0.0712 0.0712
free energy = 0.845078403831E+03 energy without entropy= 0.845353399938E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 18) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.7310137E+00 (-0.2599805E+00)
number of electron 97.9999948 magnetization
augmentation part 10.7251935 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4936
1.7850 1.7850 0.8596 0.8596 0.7680 0.3828 0.3828 0.3814 0.2056 0.2056
0.1447 0.1447 0.1389 0.1056 0.1056 0.0686 0.0686
free energy = 0.845809417516E+03 energy without entropy= 0.846150615734E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 19) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.7570894E-01 (-0.2436418E+00)
number of electron 97.9999979 magnetization
augmentation part 10.4110198 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5021
2.0011 2.0011 0.9413 0.9413 0.5679 0.5679 0.3362 0.3362 0.2143 0.2143
0.1683 0.1683 0.1352 0.1175 0.1175 0.0711 0.0711 0.0673
free energy = 0.845733708573E+03 energy without entropy= 0.846238259655E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 20) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.5030820E+00 (-0.2595278E+00)
number of electron 97.9999977 magnetization
augmentation part 10.3985783 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4835
2.0104 2.0104 0.9676 0.9676 0.5137 0.4626 0.4626 0.3194 0.2192 0.2192
0.1842 0.1842 0.1393 0.1257 0.1257 0.0791 0.0705 0.0705 0.0554
free energy = 0.845230626553E+03 energy without entropy= 0.845604940873E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 21) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.5918260E+00 (-0.4902594E-01)
number of electron 97.9999967 magnetization
augmentation part 10.4477436 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4807
2.0380 2.0380 0.9665 0.9665 0.6419 0.5097 0.5097 0.2548 0.2548 0.2596
0.1904 0.1904 0.1446 0.1325 0.1325 0.0951 0.0951 0.0691 0.0691 0.0563
free energy = 0.845822452559E+03 energy without entropy= 0.846285890909E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 22) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2918544E+00 (-0.3406800E+00)
number of electron 97.9999940 magnetization
augmentation part 10.9400414 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4718
2.1545 2.1545 0.9448 0.9448 0.5831 0.5259 0.5259 0.2767 0.2767 0.2793
0.1951 0.1951 0.1412 0.1226 0.1226 0.1012 0.1012 0.0702 0.0702 0.0707
0.0518
free energy = 0.846114306934E+03 energy without entropy= 0.846501991806E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 23) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1474152E+00 (-0.7512797E-01)
number of electron 97.9999962 magnetization
augmentation part 10.6070317 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4699
2.2035 2.2035 0.9969 0.9969 0.5296 0.5296 0.4080 0.4080 0.3293 0.3293
0.2084 0.2084 0.1354 0.1354 0.1230 0.1230 0.1223 0.0780 0.0780 0.0676
0.0676 0.0550
free energy = 0.846261722136E+03 energy without entropy= 0.846834473430E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 24) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.3441994E+00 (-0.1134151E+00)
number of electron 97.9999938 magnetization
augmentation part 10.8511921 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4514
2.1992 2.1992 0.9992 0.9992 0.5154 0.5154 0.4205 0.4205 0.3406 0.3406
0.2098 0.2098 0.1394 0.1394 0.1240 0.1203 0.1203 0.0785 0.0785 0.0678
0.0678 0.0554 0.0219
free energy = 0.845917522779E+03 energy without entropy= 0.846233506608E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 25) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2583443E+00 (-0.4247784E-01)
number of electron 97.9999939 magnetization
augmentation part 10.8520698 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4552
2.2133 2.2133 1.0108 1.0108 0.5377 0.5377 0.4573 0.4573 0.3332 0.3332
0.2373 0.2373 0.2012 0.2012 0.1477 0.1143 0.1143 0.1194 0.0901 0.0901
0.0772 0.0684 0.0684 0.0535
free energy = 0.846175867116E+03 energy without entropy= 0.846525863419E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 26) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1553676E+00 (-0.3280632E-01)
number of electron 97.9999939 magnetization
augmentation part 10.8401712 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4596
2.2227 2.2227 0.9680 0.9680 0.6658 0.6658 0.5551 0.5551 0.4078 0.2750
0.2750 0.2430 0.2126 0.2126 0.1478 0.1188 0.1188 0.1173 0.1173 0.0812
0.0812 0.0691 0.0691 0.0663 0.0531
free energy = 0.846020499520E+03 energy without entropy= 0.846412572773E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 27) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1528325E+00 (-0.4075713E-02)
number of electron 97.9999937 magnetization
augmentation part 10.8192915 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4753
2.2382 2.2382 1.0205 1.0205 0.8487 0.8487 0.6584 0.4845 0.4845 0.2937
0.2937 0.3044 0.2121 0.2121 0.1607 0.1607 0.1174 0.1174 0.1176 0.0938
0.0842 0.0842 0.0689 0.0689 0.0717 0.0533
free energy = 0.846173332053E+03 energy without entropy= 0.846532679227E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 28) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.3524792E-01 (-0.1993541E+00)
number of electron 97.9999936 magnetization
augmentation part 10.9250094 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4847
2.2527 2.2527 1.2226 1.2226 0.8928 0.8928 0.6066 0.6066 0.3861 0.3861
0.3036 0.3036 0.2141 0.2141 0.1612 0.1612 0.1267 0.1267 0.1119 0.1119
0.1021 0.0835 0.0835 0.0690 0.0690 0.0706 0.0532
free energy = 0.846208579969E+03 energy without entropy= 0.846500760589E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 29) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1232457E+00 (-0.1485786E+00)
number of electron 97.9999942 magnetization
augmentation part 10.8431751 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4780
2.1993 2.1993 1.2392 1.2392 0.9289 0.9289 0.6528 0.6528 0.3955 0.3955
0.3048 0.3048 0.2166 0.2166 0.1817 0.1817 0.1381 0.1306 0.1306 0.1105
0.1105 0.0938 0.0842 0.0842 0.0690 0.0690 0.0714 0.0533
free energy = 0.846085334225E+03 energy without entropy= 0.846490473527E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 30) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1128952E+00 (-0.9644347E-01)
number of electron 97.9999942 magnetization
augmentation part 10.8078226 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4623
2.2188 2.2188 1.2173 1.2173 0.9204 0.9204 0.6499 0.6499 0.4106 0.3039
0.3039 0.3253 0.2163 0.2163 0.2020 0.2020 0.1485 0.1209 0.1209 0.1039
0.1039 0.0975 0.0975 0.0799 0.0799 0.0689 0.0689 0.0700 0.0532
free energy = 0.845972438989E+03 energy without entropy= 0.846307964414E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 31) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.7206795E-01 (-0.2722806E-02)
number of electron 97.9999942 magnetization
augmentation part 10.8054472 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4561
2.2054 2.2054 1.2204 1.2204 0.7983 0.7983 0.6847 0.6847 0.3835 0.3272
0.3272 0.3108 0.3108 0.2889 0.2173 0.2173 0.1721 0.1721 0.1325 0.1325
0.1298 0.1096 0.1096 0.0953 0.0837 0.0837 0.0690 0.0690 0.0711 0.0533
free energy = 0.846044506940E+03 energy without entropy= 0.846417421354E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 32) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.3540096E-01 (-0.7089734E-02)
number of electron 97.9999941 magnetization
augmentation part 10.7904409 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4666
2.2168 2.2168 1.2579 1.2579 0.8797 0.8797 0.6635 0.6635 0.4474 0.3893
0.3893 0.3833 0.3127 0.3127 0.3012 0.2149 0.2149 0.1680 0.1680 0.1285
0.1285 0.1263 0.1089 0.1089 0.0954 0.0836 0.0836 0.0690 0.0690 0.0711
0.0533
free energy = 0.846009105984E+03 energy without entropy= 0.846309017927E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 33) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.6742307E-02 (-0.1156070E-03)
number of electron 97.9999941 magnetization
augmentation part 10.7907423 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4616
2.2148 2.2148 1.2664 1.2664 0.8735 0.8735 0.6123 0.6639 0.6639 0.3975
0.3975 0.4057 0.3130 0.3130 0.2768 0.2154 0.2154 0.1705 0.1705 0.1278
0.1278 0.1345 0.1085 0.1085 0.1152 0.0955 0.0836 0.0836 0.0690 0.0690
0.0711 0.0533
free energy = 0.846015848292E+03 energy without entropy= 0.846314173833E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 34) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.4112186E-02 (-0.1425507E-03)
number of electron 97.9999942 magnetization
augmentation part 10.7908243 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4995
2.2050 2.2050 1.3652 1.3652 0.9551 0.9551 0.8664 0.8664 0.6500 0.6500
0.4354 0.4354 0.3840 0.3100 0.3100 0.3186 0.3186 0.2150 0.2150 0.1675
0.1675 0.1275 0.1275 0.1254 0.1086 0.1086 0.0954 0.0836 0.0836 0.0690
0.0690 0.0711 0.0533
free energy = 0.846019960478E+03 energy without entropy= 0.846331277773E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 35) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1507516E+00 (-0.5187055E-02)
number of electron 97.9999939 magnetization
augmentation part 10.7591555 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5072
2.2397 2.2397 1.4138 1.4138 1.0060 1.0060 0.9955 0.9955 0.6368 0.6368
0.4597 0.4597 0.3103 0.3103 0.3397 0.3010 0.3010 0.2923 0.2149 0.2149
0.1674 0.1674 0.1276 0.1276 0.1254 0.1086 0.1086 0.0954 0.0836 0.0836
0.0690 0.0690 0.0711 0.0533
free energy = 0.846170712061E+03 energy without entropy= 0.846488388183E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 36) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1210177E+00 (-0.1697606E-01)
number of electron 97.9999939 magnetization
augmentation part 10.8100149 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5324
2.5176 1.9968 1.6124 1.6124 0.9629 0.9629 0.9661 0.9661 0.6640 0.6640
0.6084 0.6084 0.4182 0.4182 0.3828 0.3828 0.3822 0.3098 0.3098 0.2149
0.2149 0.1675 0.1675 0.1276 0.1276 0.1254 0.1086 0.1086 0.0954 0.0836
0.0836 0.0690 0.0690 0.0711 0.0533
free energy = 0.846291729753E+03 energy without entropy= 0.846668800619E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 37) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.2392373E-01 (-0.1471141E-01)
number of electron 97.9999936 magnetization
augmentation part 10.8103930 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5257
2.5692 1.7723 1.7723 1.6366 0.9312 0.9312 0.9865 0.9865 0.6964 0.6964
0.6526 0.6526 0.4317 0.4317 0.3903 0.3453 0.3453 0.3095 0.3095 0.2149
0.2149 0.1894 0.1674 0.1674 0.1276 0.1276 0.1254 0.1086 0.1086 0.0954
0.0836 0.0836 0.0690 0.0690 0.0711 0.0533
free energy = 0.846315653483E+03 energy without entropy= 0.846643273387E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 38) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1739511E-01 (-0.4341474E-02)
number of electron 97.9999936 magnetization
augmentation part 10.8224601 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5218
2.5526 1.8591 1.8591 1.4893 0.9946 0.9946 0.9155 0.9155 0.7023 0.7023
0.6342 0.6342 0.3882 0.3882 0.3873 0.3617 0.3617 0.3275 0.3275 0.3111
0.3111 0.2149 0.2149 0.1675 0.1675 0.1276 0.1276 0.1254 0.1086 0.1086
0.0954 0.0836 0.0836 0.0690 0.0690 0.0711 0.0533
free energy = 0.846333048598E+03 energy without entropy= 0.846632550852E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 39) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1459140E-01 (-0.4126590E-02)
number of electron 97.9999936 magnetization
augmentation part 10.8263856 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5777
2.6422 2.6422 1.5635 1.5635 1.0874 1.0874 1.2052 1.2052 0.8158 0.8158
0.6895 0.6895 0.5614 0.5614 0.5200 0.3806 0.3806 0.3621 0.3621 0.3100
0.3100 0.3082 0.2149 0.2149 0.1675 0.1675 0.1276 0.1276 0.1254 0.1086
0.1086 0.0954 0.0836 0.0836 0.0690 0.0690 0.0711 0.0533
free energy = 0.846347640001E+03 energy without entropy= 0.846686228127E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 40) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2765709E-01 (-0.1027887E-01)
number of electron 97.9999937 magnetization
augmentation part 10.8423088 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5721
2.4480 2.3850 1.6297 1.6297 1.2557 1.2557 1.1107 1.1107 0.8165 0.8165
0.7313 0.7313 0.5365 0.5365 0.5005 0.5005 0.3798 0.3798 0.3571 0.3571
0.3100 0.3100 0.3339 0.2149 0.2149 0.1675 0.1675 0.1276 0.1276 0.1254
0.1086 0.1086 0.0954 0.0836 0.0836 0.0690 0.0690 0.0711 0.0533
free energy = 0.846319982912E+03 energy without entropy= 0.846695811498E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 41) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1172982E-01 (-0.7225589E-02)
number of electron 97.9999939 magnetization
augmentation part 10.8289193 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5718
2.8649 2.3213 1.5194 1.5194 1.2925 1.2925 1.1163 1.1163 0.8308 0.8308
0.7465 0.7465 0.4989 0.4989 0.5181 0.4744 0.4744 0.3528 0.3528 0.3100
0.3100 0.3540 0.3540 0.2908 0.2149 0.2149 0.1675 0.1675 0.1276 0.1276
0.1254 0.1086 0.1086 0.0954 0.0836 0.0836 0.0690 0.0690 0.0711 0.0533
free energy = 0.846331712731E+03 energy without entropy= 0.846769271291E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 42) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1230671E-01 (-0.3891600E-02)
number of electron 97.9999938 magnetization
augmentation part 10.8508895 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5855
3.2566 2.4782 1.3704 1.3704 1.4260 1.4260 1.1156 1.1156 0.8338 0.8338
0.7347 0.7347 0.5875 0.4980 0.4980 0.5068 0.5068 0.4015 0.3670 0.3670
0.3649 0.3649 0.3100 0.3100 0.3416 0.2149 0.2149 0.1675 0.1675 0.1276
0.1276 0.1254 0.1086 0.1086 0.0954 0.0836 0.0836 0.0690 0.0690 0.0711
0.0533
free energy = 0.846344019438E+03 energy without entropy= 0.846779413492E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 43) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1778912E-01 (-0.1390383E-02)
number of electron 97.9999938 magnetization
augmentation part 10.8414586 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5847
3.2666 2.5334 1.4376 1.4376 1.3411 1.3411 1.1130 1.1130 0.8230 0.8230
0.7092 0.7092 0.6364 0.6364 0.5901 0.5271 0.5271 0.3934 0.3818 0.3818
0.3601 0.3601 0.3100 0.3100 0.3436 0.2149 0.2149 0.2665 0.1675 0.1675
0.1276 0.1276 0.1254 0.1086 0.1086 0.0954 0.0836 0.0836 0.0690 0.0690
0.0711 0.0533
free energy = 0.846361808554E+03 energy without entropy= 0.846803649205E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 44) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.3313936E-01 (-0.5980565E-03)
number of electron 97.9999937 magnetization
augmentation part 10.8410260 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6255
3.6434 2.4067 1.9310 1.3036 1.3036 1.1201 1.1201 1.3053 1.3053 1.0445
0.8507 0.8507 0.6460 0.6460 0.6492 0.6492 0.5455 0.5455 0.4264 0.3100
0.3100 0.3573 0.3573 0.3553 0.3553 0.3365 0.3365 0.2149 0.2149 0.1675
0.1675 0.1276 0.1276 0.1254 0.1086 0.1086 0.0954 0.0836 0.0836 0.0690
0.0690 0.0711 0.0533
free energy = 0.846394947914E+03 energy without entropy= 0.846825739315E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 45) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.3972473E-01 (-0.5381245E-03)
number of electron 97.9999937 magnetization
augmentation part 10.8209389 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6194
3.6345 2.4057 1.9550 1.3804 1.3804 1.3121 1.3121 1.1218 1.1218 1.0136
0.8555 0.8555 0.6445 0.6445 0.6430 0.6430 0.5432 0.5432 0.4436 0.3100
0.3100 0.3573 0.3573 0.3515 0.3515 0.3366 0.3366 0.2149 0.2149 0.2028
0.1675 0.1675 0.1276 0.1276 0.1254 0.1086 0.1086 0.0954 0.0836 0.0836
0.0690 0.0690 0.0711 0.0533
free energy = 0.846434672642E+03 energy without entropy= 0.846856324668E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 46) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2123575E-01 (-0.2630161E-03)
number of electron 97.9999937 magnetization
augmentation part 10.8194886 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6040
3.5162 2.3673 1.5249 1.5249 1.5575 1.5575 0.9356 0.9356 1.0572 0.7962
0.7962 0.6276 0.6276 0.5446 0.5446 0.5064 0.4317 0.4317 0.4689 0.3673
0.3673 0.3633 0.3633 0.2990 0.1804 0.1804 0.0480 0.0480 0.1465 0.0999
0.0999 0.1245 0.1227 0.1120 0.1120 0.0713 0.0713 0.0627 0.0923 0.0744
free energy = 0.846455908387E+03 energy without entropy= 0.846878686720E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 47) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.4121299E-01 (-0.3561645E-02)
number of electron 97.9999941 magnetization
augmentation part 10.7692063 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6074
3.7124 2.2875 1.6993 1.6993 1.4964 1.4964 1.2740 0.9237 0.9237 0.7488
0.7488 0.6198 0.6198 0.5209 0.5209 0.5182 0.5182 0.4146 0.4146 0.3930
0.3930 0.3853 0.3202 0.3202 0.2652 0.1818 0.1818 0.1527 0.0743 0.0743
0.1067 0.1067 0.1284 0.1203 0.0581 0.0581 0.0936 0.0936 0.0607 0.0727
0.1035
free energy = 0.846497121378E+03 energy without entropy= 0.846947485367E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 48) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.1828541E-02 (-0.1225907E-02)
number of electron 97.9999943 magnetization
augmentation part 10.7446012 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6404
4.1143 2.3238 2.3238 1.3960 1.3960 1.5003 1.5003 0.9593 0.9593 0.7076
0.7076 0.7073 0.7073 0.6874 0.6874 0.5086 0.5086 0.4610 0.4610 0.4698
0.4238 0.3794 0.3794 0.3376 0.3376 0.3012 0.1833 0.1833 0.1470 0.0459
0.0459 0.1005 0.1005 0.1240 0.1240 0.1053 0.1053 0.0722 0.0722 0.0632
0.0743 0.1039
free energy = 0.846495292837E+03 energy without entropy= 0.846941849537E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 49) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1727307E-01 (-0.9746777E-02)
number of electron 97.9999953 magnetization
augmentation part 10.6468238 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6327
4.1723 2.3029 2.3029 1.3964 1.3964 1.4952 1.4952 0.9542 0.9542 0.7316
0.7316 0.7630 0.7630 0.6850 0.6850 0.1406 0.5100 0.5100 0.4395 0.4395
0.4702 0.4286 0.4286 0.4254 0.3295 0.3295 0.2268 0.2268 0.2220 0.0423
0.0423 0.1490 0.1090 0.1090 0.1267 0.1267 0.0552 0.0582 0.0717 0.0717
0.0822 0.1031 0.1031
free energy = 0.846478019771E+03 energy without entropy= 0.846975066650E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 50) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1983830E-02 (-0.7999225E-03)
number of electron 97.9999949 magnetization
augmentation part 10.6871808 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6430
4.1725 2.3588 2.3588 1.4884 1.4884 1.3572 1.3572 1.1490 1.1490 0.7868
0.7868 0.7390 0.7390 0.6777 0.6777 0.3884 0.3884 0.5174 0.5174 0.4279
0.4279 0.4675 0.4675 0.4261 0.4261 0.3103 0.3103 0.2011 0.2011 0.2347
0.0195 0.1583 0.1583 0.1076 0.1076 0.1239 0.0478 0.1119 0.1066 0.0636
0.0636 0.0790 0.0790 0.0685
free energy = 0.846476035942E+03 energy without entropy= 0.846956228995E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 51) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.5114596E-02 (-0.2025679E-02)
number of electron 97.9999944 magnetization
augmentation part 10.7367359 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6641
4.3008 2.4997 2.4997 1.5772 1.5772 1.4154 1.0576 1.0576 0.7259 0.7259
0.7905 0.7905 0.6179 0.6179 0.7400 0.7400 0.6918 0.4794 0.4794 0.4626
0.4626 0.3130 0.3130 0.2370 0.2370 0.1457 0.1207 0.1207 0.1064 0.0589
0.0589 0.0877 0.0877 0.0327 0.0393 0.0393 0.0596 0.0596 0.0724 0.0642
free energy = 0.846481150538E+03 energy without entropy= 0.846930715667E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 52) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1526970E-02 (-0.1158006E-02)
number of electron 97.9999948 magnetization
augmentation part 10.6990779 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6925
4.6411 2.6161 2.6161 1.6393 1.6393 1.4604 1.1271 1.1271 0.7105 0.7105
0.8754 0.8754 0.7520 0.7520 0.6969 0.6796 0.6796 0.5841 0.4897 0.4897
0.4177 0.4177 0.3882 0.3882 0.2276 0.2276 0.1238 0.1238 0.1372 0.1117
0.0584 0.0584 0.0903 0.0903 0.0332 0.0374 0.0430 0.0605 0.0605 0.0728
0.0643
free energy = 0.846482677508E+03 energy without entropy= 0.846952775392E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 53) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.3764477E-02 (-0.1683760E-03)
number of electron 97.9999947 magnetization
augmentation part 10.7027105 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7096
4.7601 2.6948 2.6948 1.6193 1.6193 1.3620 1.3620 1.3794 0.9458 0.9458
0.7290 0.7290 0.7445 0.7445 0.8065 0.8065 0.6465 0.5316 0.5316 0.4529
0.4529 0.4507 0.4507 0.3638 0.3638 0.2409 0.1622 0.1622 0.1280 0.1280
0.1298 0.0974 0.0974 0.0457 0.0457 0.0356 0.0310 0.0771 0.0558 0.0558
0.0589 0.0649
free energy = 0.846478913031E+03 energy without entropy= 0.846941669388E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 54) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1039304E-02 (-0.3837355E-03)
number of electron 97.9999949 magnetization
augmentation part 10.6829201 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7288
5.2176 2.4756 2.4756 1.6699 1.6699 1.5741 1.5741 1.1222 1.1222 0.9394
0.9394 0.9961 0.9961 0.6533 0.6533 0.8386 0.6717 0.5838 0.5838 0.5725
0.4316 0.4316 0.4310 0.4310 0.3326 0.3326 0.2103 0.2103 0.1269 0.1269
0.1307 0.1307 0.1016 0.1016 0.0491 0.0491 0.0297 0.0440 0.0738 0.0559
0.0559 0.0563 0.0644
free energy = 0.846477873727E+03 energy without entropy= 0.846945549896E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 55) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1599111E-02 (-0.2720605E-03)
number of electron 97.9999947 magnetization
augmentation part 10.7014119 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7412
5.2675 2.4998 2.4998 2.2685 1.6085 1.6085 1.5867 1.1187 1.1187 0.9266
0.9266 0.6541 0.6541 0.8896 0.8896 0.8222 0.6974 0.6974 0.6788 0.5634
0.5634 0.4552 0.4552 0.4762 0.4312 0.3292 0.3292 0.2262 0.1666 0.1666
0.1332 0.1154 0.1154 0.0444 0.0444 0.1000 0.1000 0.0295 0.0443 0.0579
0.0579 0.0738 0.0574 0.0657
free energy = 0.846479472839E+03 energy without entropy= 0.846932284357E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 56) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.2421201E-02 (-0.2693214E-03)
number of electron 97.9999946 magnetization
augmentation part 10.7194333 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7438
5.3856 2.4080 2.4080 1.7623 1.7623 1.6229 1.6229 1.1343 1.1343 0.9746
0.9746 0.6357 0.6357 0.6886 0.6886 0.7183 0.7183 0.6121 0.6121 0.3993
0.3993 0.4436 0.4436 0.2699 0.2404 0.1237 0.1237 0.0960 0.0960 0.0181
0.0955 0.0267 0.0329 0.0408 0.0424 0.0795 0.0795 0.0773 0.0613 0.0613
free energy = 0.846477051637E+03 energy without entropy= 0.846920345159E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 57) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1508467E-02 (-0.3699440E-03)
number of electron 97.9999948 magnetization
augmentation part 10.6982847 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7530
5.6965 2.4501 2.4501 1.8810 1.8810 1.5464 1.5464 1.1393 1.1393 0.9852
0.9852 0.6783 0.6783 0.6855 0.6855 0.7533 0.7533 0.6367 0.6367 0.3788
0.3788 0.4487 0.4487 0.3994 0.3160 0.2542 0.1249 0.1008 0.1008 0.1115
0.0178 0.0237 0.0801 0.0801 0.0330 0.0382 0.0431 0.0612 0.0612 0.0859
0.0766
free energy = 0.846478560104E+03 energy without entropy= 0.846936939214E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 58) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.1077080E-02 (-0.1731073E-04)
number of electron 97.9999948 magnetization
augmentation part 10.6978542 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7753
6.4955 2.6096 2.6096 1.6923 1.2578 1.2578 1.4739 1.4739 1.3352 1.3352
0.9738 0.9738 0.6342 0.6342 0.6993 0.6993 0.7186 0.7186 0.7073 0.5998
0.4594 0.4594 0.3696 0.3696 0.4385 0.2648 0.2460 0.1072 0.1072 0.1184
0.1184 0.0179 0.0265 0.0349 0.0426 0.0426 0.0769 0.0769 0.0636 0.0616
0.0756 0.0843
free energy = 0.846477483024E+03 energy without entropy= 0.846936050904E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 59) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1349564E-03 (-0.1583785E-04)
number of electron 97.9999948 magnetization
augmentation part 10.7023018 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7970
6.9144 2.3641 2.3641 1.3734 1.3734 1.7920 1.7118 1.7118 1.3065 1.3065
1.0596 1.0596 0.6895 0.6895 0.8143 0.8143 0.6568 0.6568 0.6645 0.6001
0.6001 0.5062 0.5062 0.3630 0.3630 0.4586 0.2610 0.2610 0.1017 0.1017
0.1164 0.1164 0.0170 0.0282 0.0424 0.0346 0.0349 0.0559 0.0611 0.0814
0.0814 0.0747 0.0830
free energy = 0.846477617980E+03 energy without entropy= 0.846934424745E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 60) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.3172577E-03 (-0.3579466E-05)
number of electron 97.9999948 magnetization
augmentation part 10.7019344 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8169
7.2935 2.2657 2.1797 2.1797 2.0330 1.4031 1.4031 1.5405 1.3085 1.3085
0.9666 0.9666 1.1077 1.1077 0.5787 0.5787 0.6723 0.6723 0.6611 0.6611
0.6540 0.6540 0.4243 0.4243 0.4938 0.3994 0.3994 0.2761 0.2761 0.1236
0.1236 0.0984 0.0984 0.0181 0.0279 0.0346 0.0403 0.0403 0.0868 0.0868
0.0588 0.0603 0.0780 0.0780
free energy = 0.846477300723E+03 energy without entropy= 0.846935101111E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 61) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.7567921E-04 (-0.2109960E-05)
number of electron 97.9999947 magnetization
augmentation part 10.7032689 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7586
4.8983 2.4638 2.4638 2.1022 1.8824 1.8824 1.2719 1.2719 1.2475 1.2475
0.9911 0.6578 0.6578 0.8835 0.7457 0.6876 0.6876 0.5772 0.5772 0.4994
0.4994 0.3126 0.3126 0.2083 0.1863 0.1863 0.1306 0.0200 0.0200 0.1159
0.0322 0.0414 0.0675 0.0675 0.0990 0.0495 0.0687 0.0687 0.0758 0.0861
free energy = 0.846477225043E+03 energy without entropy= 0.846934366524E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 62) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.6093632E-04 (-0.2535618E-05)
number of electron 97.9999948 magnetization
augmentation part 10.7012124 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7759
4.9093 2.8160 2.6494 1.8728 1.8728 1.9076 1.2752 1.2752 1.2587 1.2587
1.1733 0.7092 0.7092 0.8832 0.8548 0.6905 0.6905 0.6173 0.6173 0.5040
0.5040 0.5287 0.3744 0.2985 0.2985 0.1800 0.1800 0.1170 0.1170 0.0142
0.0273 0.0311 0.0311 0.0437 0.0942 0.0578 0.0732 0.0732 0.0758 0.0758
0.0732
free energy = 0.846477164107E+03 energy without entropy= 0.846935120823E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 63) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) : 0.3516878E-04 (-0.2495873E-05)
number of electron 97.9999947 magnetization
augmentation part 10.7032176 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7950
4.9137 3.4272 2.1264 2.1264 1.9466 1.8012 1.8012 1.2772 1.2772 1.2312
1.1306 1.1306 0.6362 0.6362 0.8730 0.7298 0.7298 0.6212 0.6212 0.4212
0.4212 0.6110 0.4944 0.4363 0.4363 0.2467 0.1882 0.1882 0.0178 0.1101
0.1101 0.0250 0.0283 0.0357 0.0437 0.0601 0.0745 0.0745 0.0680 0.0764
0.0932 0.0932
free energy = 0.846477199276E+03 energy without entropy= 0.846934013615E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 64) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.8523438E-04 (-0.7576783E-05)
number of electron 97.9999947 magnetization
augmentation part 10.7065556 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8150
4.9132 3.5648 2.2899 2.2899 1.9277 1.9277 1.8971 1.2864 1.2864 1.3007
1.3007 0.6614 0.6614 0.8687 0.8687 0.9200 0.7559 0.7559 0.5991 0.5991
0.3840 0.3840 0.6091 0.4723 0.4723 0.4747 0.2389 0.1973 0.1973 0.1317
0.0183 0.0183 0.1124 0.0332 0.0357 0.0439 0.0975 0.0858 0.0858 0.0651
0.0651 0.0743 0.0719
free energy = 0.846477114042E+03 energy without entropy= 0.846932192427E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 65) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.1220024E-04 (-0.1007120E-05)
number of electron 97.9999947 magnetization
augmentation part 10.7059540 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8247
4.9161 3.7460 2.2762 2.2762 1.9000 1.9000 1.9342 1.2871 1.2871 1.3271
1.3271 0.7090 0.7090 0.9889 0.9889 0.8958 0.8958 0.7429 0.6226 0.6226
0.4246 0.4246 0.6080 0.5165 0.5165 0.4712 0.4712 0.2353 0.1768 0.1768
0.1144 0.1144 0.0194 0.0194 0.0918 0.0918 0.0336 0.0385 0.0443 0.0808
0.0583 0.0662 0.0662 0.0722
free energy = 0.846477101841E+03 energy without entropy= 0.846932563711E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 66) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.6688060E-06 (-0.3118241E-06)
number of electron 97.9999947 magnetization
augmentation part 10.7059540 magnetization
free energy = 0.846477101172E+03 energy without entropy= 0.846932874094E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201 0.7089 0.6991
(the norm of the test charge is 1.0000)
1-111.6251 2 -79.5558 3 -40.7185 4 -42.2823 5 -43.7007
6 -42.4869 7 -40.4523 8 -42.3349 9 -42.8241 10 -40.1774
11 -40.5842 12 -40.8318 13 -41.1429 14 -42.5523 15 -42.0017
16 -41.4204 17 -40.5316 18 -41.0543 19 -41.9987 20 -41.1008
21 -42.1851 22 -40.5812 23 -41.4188 24 -40.7852 25 -40.3766
26 -40.7171 27 -42.0079 28 -40.6119 29 -97.7870 30 -97.7265
31 -74.2245 32 -73.6261 33 -61.2867 34 -92.7748 35 -58.7784
36 -59.1510 37 -61.1949 38 -58.8289 39 -90.1293 40 -61.9700
E-fermi : -5.0895 XC(G=0): -2.3415 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -33.5392 2.00000
2 -33.5311 2.00000
3 -30.8775 2.00000
4 -30.8686 2.00000
5 -28.1292 2.00000
6 -26.1566 2.00000
7 -26.1336 2.00000
8 -25.9900 2.00000
9 -25.9502 2.00000
10 -25.8472 2.00000
11 -24.4203 2.00000
12 -20.5669 2.00000
13 -20.1681 2.00000
14 -19.0564 2.00000
15 -18.8828 2.00000
16 -16.5532 2.00000
17 -16.2794 2.00000
18 -15.7119 2.00000
19 -15.5381 2.00000
20 -15.4034 2.00000
21 -13.5399 2.00000
22 -12.2492 2.00000
23 -10.7242 2.00000
24 -10.5543 2.00000
25 -10.1518 2.00000
26 -10.0702 2.00000
27 -9.4719 2.00000
28 -9.2063 2.00000
29 -8.2230 2.00000
30 -8.0829 2.00000
31 -7.3691 2.00000
32 -7.2854 2.00000
33 -7.2074 2.00000
34 -6.4609 2.00000
35 -5.5721 2.00339
36 -5.5341 2.00729
37 -5.3657 2.06489
38 -5.3066 2.06375
39 -5.2747 2.03129
40 -5.2677 2.01973
41 -5.2514 1.98497
42 -5.2270 1.91105
43 -5.1875 1.72930
44 -5.1642 1.58601
45 -5.1565 1.53368
46 -5.1453 1.45270
47 -5.1292 1.32862
48 -5.1058 1.13756
49 -5.0958 1.05370
50 -5.0820 0.93650
51 -5.0491 0.66566
52 -5.0466 0.64615
53 -5.0285 0.50981
54 -5.0215 0.46031
55 -5.0050 0.35085
56 -5.0034 0.34101
57 -4.9859 0.24077
58 -4.9648 0.13940
59 -4.9001 -0.03740
60 -4.8792 -0.05931
61 -4.8163 -0.06588
62 -4.7465 -0.03581
63 -4.2447 -0.00000
64 -3.0096 -0.00000
65 -2.2708 -0.00000
66 -1.1093 -0.00000
67 -0.8377 -0.00000
68 -0.5704 -0.00000
69 -0.4853 -0.00000
70 -0.3304 -0.00000
71 -0.2083 -0.00000
72 -0.0570 -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
-25.576 0.003 0.091 -0.084 -0.002 7.861 -0.001 -0.044
0.003 -25.517 -0.052 -0.074 0.086 -0.001 7.833 0.025
0.091 -0.052 -25.556 0.006 0.057 -0.044 0.025 7.852
-0.084 -0.074 0.006 -25.612 0.011 0.040 0.036 -0.003
-0.002 0.086 0.057 0.011 -25.570 0.001 -0.041 -0.027
7.861 -0.001 -0.044 0.040 0.001 2.282 0.002 0.017
-0.001 7.833 0.025 0.036 -0.041 0.002 2.293 -0.009
-0.044 0.025 7.852 -0.003 -0.027 0.017 -0.009 2.285
0.040 0.036 -0.003 7.879 -0.005 -0.016 -0.015 0.001
0.001 -0.041 -0.027 -0.005 7.859 0.000 0.016 0.010
-0.004 -0.004 -0.000 0.002 -0.002 0.015 0.017 -0.001
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 115.31755 345.66338 1050.62580 356.04763 -169.02897 265.97474
Hartree 1511.29314 977.04564 1987.79092 -24.24960 -105.72342 -40.44393
E(xc) -375.23821 -375.04334 -374.69970 -0.26845 -0.84918 0.79341
Local -2539.48011 -1481.33178 -3545.08112 91.25198 286.67161 -13.76032
n-local -87.91915 -86.35288 -104.39016 -7.88870 -5.00885 -7.43825
augment 195.05431 197.89449 196.44866 2.49692 -0.17564 0.28347
Kinetic 1360.01867 1339.25728 1360.74915 -23.59751 4.60874 -22.72429
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 191.1540647 929.2406330 583.5514061 393.7922697 10.4942942 182.6848207
in kB 90.7445064 441.1283782 277.0230619 186.9407547 4.9818430 86.7239935
external PRESSURE = 269.6319821 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.485E+02 -.238E+03 0.104E+03 -.494E+02 0.244E+03 -.106E+03 0.314E+00 -.599E+01 0.184E+01 0.820E-02 -.135E-01 0.196E-02
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0.143E+02 0.577E+01 -.512E+01 -.162E+02 -.977E+01 0.744E+01 0.196E+01 0.404E+01 -.232E+01 -.457E-03 0.149E-03 -.303E-03
0.407E+01 0.143E+02 -.156E+02 -.405E+01 -.152E+02 0.178E+02 -.553E-01 0.829E+00 -.233E+01 -.124E-02 -.965E-04 -.147E-02
0.197E+02 -.622E+02 0.316E+02 -.237E+02 0.719E+02 -.377E+02 0.273E+01 -.677E+01 0.439E+01 -.159E-03 -.698E-03 0.753E-03
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0.115E+02 0.418E+02 -.143E+02 -.185E+02 -.363E+02 0.297E+02 0.617E+01 -.487E+01 -.149E+02 -.108E-01 0.630E-02 0.478E-02
0.435E+02 0.163E+03 0.339E+01 -.164E+04 -.430E+04 0.330E+03 0.485E+02 0.125E+03 -.101E+02 -.266E-02 -.327E-02 0.238E-02
0.104E+03 -.686E+01 0.560E+02 -.108E+03 0.721E+01 -.594E+02 0.860E+01 -.520E+00 0.661E+01 -.626E-02 0.629E-02 -.941E-02
-.578E+02 0.144E+03 -.771E+02 0.527E+02 -.152E+03 0.738E+02 0.520E+01 0.761E+01 0.352E+01 0.138E-02 0.361E-02 0.179E-03
-.245E+02 0.151E+02 -.113E+02 0.410E+02 -.209E+02 0.151E+02 -.161E+02 0.561E+01 -.386E+01 0.176E-02 0.841E-03 -.185E-02
-.828E+02 0.652E+01 -.600E+02 0.877E+02 -.641E+01 0.629E+02 -.950E+01 0.193E+00 -.588E+01 0.116E-03 0.130E-01 -.102E-01
-.517E+02 -.268E+02 -.223E+03 0.736E+03 0.309E+03 0.213E+04 -.448E+02 -.186E+02 -.121E+03 0.318E-03 0.568E-03 0.406E-02
0.425E+01 0.701E+01 0.429E+01 -.431E+01 -.690E+01 -.447E+01 0.904E-01 -.175E+00 0.284E+00 0.990E-03 -.697E-03 -.150E-03
-----------------------------------------------------------------------------------------------
0.660E+01 -.196E+02 0.845E+01 -.622E-14 0.142E-11 0.775E-12 -.656E+01 0.196E+02 -.844E+01 -.278E-01 0.987E-02 -.154E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.73600 7.41664 7.85737 -0.519137 0.149428 -0.400319
-9.08296 -0.41004 23.89682 -0.263631 -1.962996 -0.868147
3.38838 4.90951 3.57120 0.045191 0.033838 0.000822
2.43852 13.30222 3.60752 -0.028956 0.011484 -0.131199
2.43016 5.85135 10.55630 -1.353644 2.849832 -1.697163
2.45239 0.84530 9.76437 -0.189532 0.387732 -0.481594
7.21295 4.83521 12.33301 0.062175 0.038604 -0.154954
2.35586 14.03904 1.92034 0.246468 0.101505 -0.147937
11.22781 3.71332 3.67993 -0.299742 0.132577 -0.073362
5.44077 15.37616 0.68003 -1.497422 -3.483166 0.323299
5.60913 14.38102 4.79349 -0.502253 0.195502 -0.388686
-0.28148 15.49100 7.41598 0.085362 0.108097 0.173940
6.49509 1.63389 4.04954 -0.023139 -0.029420 -0.048104
2.42285 13.62157 2.74381 -0.013983 -0.026667 0.238595
6.44450 5.08499 1.48969 0.019736 0.126640 0.037178
12.39024 5.84277 1.77947 0.079412 0.113470 -0.061057
7.08749 9.24390 14.65367 0.006076 -0.022187 0.004376
1.16550 4.61079 6.21167 0.146479 -0.146463 0.031219
6.69781 5.77406 1.31375 -0.028840 -0.134384 -0.031284
7.19788 1.84950 4.19656 0.202541 0.012040 -0.158144
9.30536 6.26281 9.41942 0.366865 -0.524494 0.396662
5.04968 14.64366 4.33131 0.454382 -0.269676 0.380759
12.73720 6.44624 1.48485 -0.079482 -0.112619 0.061119
14.62373 3.31170 0.42692 0.856433 0.310034 3.427899
1.76520 4.66435 14.09049 -0.011607 0.025137 -0.147994
3.68012 5.51562 3.23177 -0.031994 -0.029590 -0.014353
5.67208 12.43010 8.01423 0.221546 2.040390 0.826978
13.95190 9.36790 6.33505 -0.030732 0.059203 -0.097233
6.10427 2.10873 0.54724 1552.491267 4010.779657 -323.117144
14.32161 -11.73459 -16.40944 -640.357992 -264.148910 -1792.620250
-0.11785 18.50933 40.10700 1.468211 -0.676999 0.246834
47.74435 -39.92616 26.05247 0.589460 -3.479908 2.021533
1.86741 1.40633 10.56028 -0.802607 0.655925 0.401839
6.01440 1.87658 0.56594 -1551.290206 -4007.280817 322.856946
4.42493 2.70574 5.54977 4.342035 -0.156149 3.145509
8.46921 5.83212 8.82606 0.072175 0.264498 0.243955
12.27744 3.36091 3.90325 0.404416 -0.139618 -0.009799
35.59860 2.62743 -8.65546 -4.643535 0.311050 -2.943331
14.43991 3.31423 13.92112 639.772404 263.978465 1788.671554
-47.02809 56.78601 -12.27950 0.035800 -0.061043 0.101037
-----------------------------------------------------------------------------------
total drift: 0.005317 0.003764 -0.004294
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = 846.4771011725 eV
energy without entropy= 846.9328740944 energy(sigma->0) = 846.62902548
d Force =-0.3202120E+04[-0.645E+04, 0.408E+02] d Energy =-0.9599607E+03-0.224E+04
d Force =-0.3656997E+04[-0.710E+04,-0.217E+03] d Ewald =-0.1454765E+04-0.220E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.215E+07 g(Stress)= 0.000E+00
retain information from N= 6 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 42.9435
eigenvalue spectrum of G is243.8013 10.6945 2.1419 0.6683 0.3511 0.0040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.9547413E+03 (-0.3822461E+03)
number of electron 97.9999998 magnetization
augmentation part 9.2444867 magnetization
free energy = -0.108264214780E+03 energy without entropy= -0.107788002871E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 2) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.3327382E+02 (-0.3023076E+02)
number of electron 98.0000023 magnetization
augmentation part 10.0293258 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2662
2.2662
free energy = -0.141538032440E+03 energy without entropy= -0.141342198405E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 3) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.4174175E+03 (-0.3133391E+03)
number of electron 97.9999979 magnetization
augmentation part 9.4428008 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5588
2.5901 0.5275
free energy = -0.558955528758E+03 energy without entropy= -0.558874503135E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 4) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.2554172E+03 (-0.4386783E+02)
number of electron 97.9999995 magnetization
augmentation part 10.1486804 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2188
2.5941 0.5311 0.5311
free energy = -0.303538377740E+03 energy without entropy= -0.303469459828E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 5) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.1012870E+03 (-0.1161185E+02)
number of electron 97.9999978 magnetization
augmentation part 8.8475060 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1086
2.5739 0.7657 0.7657 0.3292
free energy = -0.202251344447E+03 energy without entropy= -0.202225931814E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 6) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.6215281E+02 (-0.3167999E+02)
number of electron 98.0000006 magnetization
augmentation part 10.1470120 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9349
2.5712 0.7606 0.7606 0.3902 0.1921
free energy = -0.140098536880E+03 energy without entropy= -0.140162754628E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 7) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.9873750E+01 (-0.4769407E+01)
number of electron 97.9999997 magnetization
augmentation part 9.5067593 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8180
2.5693 0.7904 0.7904 0.3829 0.1875 0.1875
free energy = -0.130224786504E+03 energy without entropy= -0.130244885911E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 8) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.7895442E+01 (-0.4418295E+01)
number of electron 97.9999991 magnetization
augmentation part 9.9728064 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7656
2.5702 0.7771 0.7771 0.4104 0.4104 0.3179 0.0962
free energy = -0.122329344130E+03 energy without entropy= -0.122336970941E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 9) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.7362908E+01 (-0.2245598E+01)
number of electron 98.0000003 magnetization
augmentation part 9.2874863 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7200
2.5722 0.7812 0.7812 0.5615 0.5615 0.2049 0.1489 0.1489
free energy = -0.114966435966E+03 energy without entropy= -0.114928767027E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 10) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.5540370E+01 (-0.2534661E+01)
number of electron 97.9999997 magnetization
augmentation part 9.9111422 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6723
2.5718 0.8110 0.8110 0.5791 0.5791 0.2766 0.1581 0.1581 0.1060
free energy = -0.109426065908E+03 energy without entropy= -0.109302998107E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 11) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.2673308E+01 (-0.9454290E+00)
number of electron 97.9999991 magnetization
augmentation part 9.7558065 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6588
2.5690 0.8679 0.8679 0.6743 0.6743 0.3581 0.1697 0.1697 0.1186 0.1186
free energy = -0.106752757712E+03 energy without entropy= -0.106730489112E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 12) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.4418526E+01 (-0.1789654E+01)
number of electron 98.0000006 magnetization
augmentation part 9.2439174 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6550
2.5647 1.0005 1.0005 0.7188 0.7188 0.4145 0.2187 0.2187 0.1265 0.1265
0.0972
free energy = -0.102334231240E+03 energy without entropy= -0.102267263189E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 13) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2307796E+01 (-0.6833740E+00)
number of electron 98.0000012 magnetization
augmentation part 9.2878273 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6075
2.5551 1.0000 1.0000 0.6766 0.6766 0.4282 0.3311 0.1539 0.1539 0.1241
0.0952 0.0952
free energy = -0.100026435482E+03 energy without entropy= -0.998377287987E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 14) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.4877295E+00 (-0.1355683E+01)
number of electron 97.9999996 magnetization
augmentation part 9.5219517 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5787
2.5445 0.9971 0.9971 0.6565 0.6565 0.5792 0.3245 0.1744 0.1744 0.1049
0.1049 0.1044 0.1044
free energy = -0.995387059549E+02 energy without entropy= -0.995322378237E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 15) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.3769474E+00 (-0.7563811E+00)
number of electron 97.9999993 magnetization
augmentation part 9.7160954 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5533
2.5414 1.0543 1.0543 0.6653 0.6653 0.5516 0.2111 0.2111 0.1917 0.1917
0.1175 0.1175 0.0866 0.0866
free energy = -0.999156533145E+02 energy without entropy= -0.997695560058E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 16) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1300816E+01 (-0.3578398E+00)
number of electron 97.9999992 magnetization
augmentation part 9.4136921 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5430
2.5411 1.1018 1.1018 0.7263 0.7263 0.4245 0.3056 0.3056 0.2399 0.1457
0.1457 0.1084 0.1084 0.0821 0.0821
free energy = -0.986148373237E+02 energy without entropy= -0.984217704050E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 17) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.5930990E+00 (-0.3855781E+00)
number of electron 97.9999994 magnetization
augmentation part 9.5880788 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5598
2.5394 1.1816 1.1816 0.8224 0.8224 0.5110 0.5110 0.2910 0.2910 0.1524
0.1524 0.1284 0.1052 0.0972 0.0972 0.0727
free energy = -0.980217383105E+02 energy without entropy= -0.976978241789E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 18) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1161064E+01 (-0.5694362E+00)
number of electron 98.0000000 magnetization
augmentation part 9.1439631 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5449
2.5425 1.1436 1.1436 0.9477 0.9477 0.5466 0.5466 0.2846 0.2846 0.1470
0.1470 0.1429 0.1058 0.1017 0.1017 0.0650 0.0650
free energy = -0.991828025641E+02 energy without entropy= -0.991193038940E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 19) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1294339E+01 (-0.6159746E+00)
number of electron 98.0000001 magnetization
augmentation part 9.4357989 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5671
2.5358 1.6132 1.1476 1.0520 1.0520 0.5864 0.5864 0.3336 0.2277 0.2277
0.1500 0.1500 0.1126 0.1126 0.0901 0.0901 0.0700 0.0700
free energy = -0.978884633460E+02 energy without entropy= -0.975977074444E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 20) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2022285E+01 (-0.6492599E+00)
number of electron 98.0000015 magnetization
augmentation part 8.9667552 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5500
2.5282 1.8405 1.0542 1.0542 1.0432 0.6028 0.6028 0.3226 0.2230 0.2230
0.1583 0.1583 0.1180 0.1180 0.1046 0.0873 0.0873 0.0620 0.0620
free energy = -0.999107479737E+02 energy without entropy= -0.998513389845E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 21) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1951528E+01 (-0.1316969E+00)
number of electron 98.0000006 magnetization
augmentation part 9.0971911 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5295
2.5305 1.8125 1.0721 1.0721 1.0485 0.6033 0.6033 0.2687 0.2687 0.1831
0.1831 0.1639 0.1639 0.1224 0.1052 0.0966 0.0966 0.0702 0.0630 0.0630
free energy = -0.979592199927E+02 energy without entropy= -0.976243380668E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 22) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1249269E+01 (-0.3133203E+00)
number of electron 97.9999998 magnetization
augmentation part 9.4578280 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5383
2.4891 2.2676 1.0841 1.0841 0.9426 0.5712 0.5712 0.3803 0.3803 0.2405
0.2405 0.1682 0.1682 0.1210 0.1082 0.1082 0.0923 0.0923 0.0680 0.0631
0.0631
free energy = -0.967099514046E+02 energy without entropy= -0.963563927108E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 23) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1649150E+01 (-0.4057023E+00)
number of electron 98.0000000 magnetization
augmentation part 9.8592670 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5181
2.4935 2.0926 1.0638 1.0638 0.9070 0.6148 0.6148 0.4950 0.4461 0.2415
0.2415 0.1662 0.1662 0.1287 0.1087 0.1087 0.0917 0.0917 0.0788 0.0613
0.0613 0.0600
free energy = -0.983591012025E+02 energy without entropy= -0.982749257571E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 24) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1040965E+01 (-0.3040595E+00)
number of electron 98.0000006 magnetization
augmentation part 9.3515193 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5128
2.4753 2.2850 1.0919 1.0919 0.9152 0.6138 0.6138 0.4306 0.4306 0.2513
0.2513 0.2368 0.1631 0.1631 0.1090 0.1090 0.1045 0.0933 0.0933 0.0783
0.0678 0.0631 0.0631
free energy = -0.973181360066E+02 energy without entropy= -0.970134850118E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 25) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.4481528E+00 (-0.4974417E-01)
number of electron 98.0000006 magnetization
augmentation part 9.1998028 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5117
2.4264 2.3324 1.1189 1.1189 0.8326 0.6610 0.6610 0.4853 0.4712 0.4712
0.2297 0.2297 0.1654 0.1654 0.1152 0.1152 0.1059 0.1059 0.0975 0.0975
0.0838 0.0669 0.0624 0.0624
free energy = -0.968699832559E+02 energy without entropy= -0.963714838982E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 26) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.2467980E-01 (-0.4073304E-01)
number of electron 98.0000007 magnetization
augmentation part 8.9952021 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5036
2.4781 2.2226 1.1240 1.1240 0.8472 0.7156 0.7156 0.4805 0.4805 0.4837
0.2270 0.2270 0.1768 0.1768 0.1555 0.1555 0.1086 0.1086 0.1146 0.0966
0.0966 0.0821 0.0669 0.0625 0.0625
free energy = -0.968946630581E+02 energy without entropy= -0.964235520848E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 27) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.5376661E-02 (-0.5618070E-01)
number of electron 98.0000001 magnetization
augmentation part 9.1505250 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5188
2.4806 2.2564 1.1515 1.1515 1.0031 1.0031 0.6270 0.6270 0.4841 0.4451
0.4451 0.2291 0.2291 0.1699 0.1699 0.1203 0.1203 0.1070 0.1070 0.1013
0.0952 0.0952 0.0794 0.0626 0.0626 0.0666
free energy = -0.968892863974E+02 energy without entropy= -0.964198501605E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 28) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.2361380E+00 (-0.2010889E+00)
number of electron 97.9999995 magnetization
augmentation part 9.5375470 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5035
2.4970 2.2584 1.1937 1.1937 0.8820 0.8820 0.5971 0.5971 0.5755 0.5755
0.3217 0.2248 0.2248 0.2159 0.1717 0.1717 0.1153 0.1117 0.1117 0.1046
0.1046 0.0958 0.0958 0.0797 0.0626 0.0626 0.0666
free energy = -0.971254243670E+02 energy without entropy= -0.969180624333E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 29) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.3616717E+00 (-0.6706919E-01)
number of electron 97.9999995 magnetization
augmentation part 9.4541524 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5154
2.4734 2.2301 1.1533 1.1533 1.1700 1.1700 0.6568 0.6568 0.5448 0.5448
0.4244 0.2460 0.2460 0.2067 0.2067 0.1720 0.1720 0.1107 0.1107 0.1058
0.1058 0.1078 0.0959 0.0959 0.0792 0.0626 0.0626 0.0666
free energy = -0.967637526488E+02 energy without entropy= -0.963994452375E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 30) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2387855E-01 (-0.7902952E-01)
number of electron 97.9999995 magnetization
augmentation part 9.4747368 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5137
2.4863 2.2922 1.1406 1.1406 1.1461 1.1461 0.7484 0.7484 0.5534 0.5534
0.4175 0.2958 0.2958 0.2083 0.2083 0.1732 0.1732 0.1649 0.1098 0.1098
0.1055 0.1055 0.1101 0.0959 0.0959 0.0793 0.0626 0.0626 0.0666
free energy = -0.967398740975E+02 energy without entropy= -0.964001840666E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 31) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.3009722E-01 (-0.7698520E-02)
number of electron 97.9999995 magnetization
augmentation part 9.4866821 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5247
2.4860 2.4165 1.2423 1.2423 0.9328 0.9328 0.9265 0.9265 0.5521 0.5521
0.4555 0.4555 0.3887 0.2421 0.2421 0.1963 0.1963 0.1749 0.1749 0.1101
0.1101 0.1056 0.1056 0.1091 0.0959 0.0959 0.0793 0.0626 0.0626 0.0666
free energy = -0.967097768751E+02 energy without entropy= -0.963418076639E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 32) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.2075974E-01 (-0.7736277E-02)
number of electron 97.9999996 magnetization
augmentation part 9.4979219 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5468
2.5406 2.3292 1.4916 1.4916 1.1222 1.1222 0.8044 0.8044 0.5731 0.5731
0.5838 0.5838 0.3510 0.2860 0.2860 0.2579 0.1977 0.1977 0.1748 0.1748
0.1102 0.1102 0.1056 0.1056 0.1091 0.0959 0.0959 0.0793 0.0626 0.0626
0.0666
free energy = -0.967305366154E+02 energy without entropy= -0.963494757217E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 33) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1373441E-01 (-0.4873399E-01)
number of electron 97.9999995 magnetization
augmentation part 9.4370301 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5379
2.5581 2.3825 1.4366 1.4366 1.1301 1.1301 0.8672 0.8672 0.5917 0.5917
0.5427 0.5427 0.4372 0.2863 0.2863 0.2354 0.1987 0.1987 0.1747 0.1747
0.1395 0.1056 0.1056 0.1102 0.1102 0.1091 0.0959 0.0959 0.0793 0.0626
0.0626 0.0666
free energy = -0.967442710226E+02 energy without entropy= -0.963360168074E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 34) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.3670116E-01 (-0.2783143E-02)
number of electron 97.9999996 magnetization
augmentation part 9.3949449 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5381
2.6003 2.4503 1.4304 1.4304 1.1343 1.1343 0.8704 0.8704 0.5837 0.5837
0.5656 0.5656 0.4056 0.2752 0.2752 0.2869 0.2869 0.2618 0.1964 0.1964
0.1749 0.1749 0.1056 0.1056 0.1102 0.1102 0.1091 0.0959 0.0959 0.0793
0.0626 0.0626 0.0666
free energy = -0.967075698577E+02 energy without entropy= -0.962354108547E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 35) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1224486E-01 (-0.7834810E-02)
number of electron 97.9999996 magnetization
augmentation part 9.3936343 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5722
2.8738 2.4958 1.5912 1.5912 1.1457 1.1457 0.8445 0.8445 0.7912 0.7912
0.5926 0.5926 0.4745 0.4745 0.3942 0.2848 0.2848 0.2481 0.2481 0.1963
0.1963 0.1749 0.1749 0.1056 0.1056 0.1102 0.1102 0.1091 0.0959 0.0959
0.0793 0.0626 0.0626 0.0666
free energy = -0.966953250003E+02 energy without entropy= -0.962366668718E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 36) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.7447693E-02 (-0.2571673E-02)
number of electron 97.9999998 magnetization
augmentation part 9.3351928 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5740
3.0247 2.4881 1.5602 1.5602 1.1615 1.1615 0.9478 0.9478 0.7629 0.7629
0.6059 0.6059 0.4930 0.4930 0.4236 0.2839 0.2839 0.2711 0.2529 0.2529
0.1962 0.1962 0.1749 0.1749 0.1056 0.1056 0.1102 0.1102 0.1091 0.0959
0.0959 0.0793 0.0626 0.0626 0.0666
free energy = -0.967027726932E+02 energy without entropy= -0.962058213749E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 37) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1746016E-02 (-0.7599120E-02)
number of electron 97.9999997 magnetization
augmentation part 9.3448984 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5818
2.9699 2.4702 1.7855 1.2389 1.2389 1.2940 1.0491 1.0491 0.7529 0.7529
0.6300 0.6300 0.5226 0.5226 0.4285 0.4285 0.3634 0.2843 0.2843 0.2511
0.2511 0.1963 0.1963 0.1749 0.1749 0.1056 0.1056 0.1102 0.1102 0.1091
0.0959 0.0959 0.0793 0.0626 0.0626 0.0666
free energy = -0.967010266772E+02 energy without entropy= -0.962146421195E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 38) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1127763E-02 (-0.6748527E-03)
number of electron 97.9999997 magnetization
augmentation part 9.3717483 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6019
2.9509 2.3687 2.0999 1.4224 1.4224 1.1271 1.1271 1.1178 0.9496 0.7693
0.7693 0.5807 0.5807 0.5127 0.4620 0.4620 0.3631 0.3631 0.2851 0.2851
0.2520 0.2520 0.1963 0.1963 0.1749 0.1749 0.1056 0.1056 0.1102 0.1102
0.1091 0.0959 0.0959 0.0793 0.0626 0.0626 0.0666
free energy = -0.966998989141E+02 energy without entropy= -0.962374562096E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 39) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.9821710E-03 (-0.7179668E-03)
number of electron 97.9999997 magnetization
augmentation part 9.3572527 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6290
2.9737 2.5732 2.5732 1.5592 1.5592 1.1349 1.1349 1.1442 0.8181 0.8181
0.7956 0.6054 0.6054 0.4652 0.4652 0.4973 0.4973 0.4990 0.3634 0.2849
0.2849 0.2519 0.2519 0.1963 0.1963 0.1749 0.1749 0.1056 0.1056 0.1102
0.1102 0.1091 0.0959 0.0959 0.0793 0.0626 0.0626 0.0666
free energy = -0.966989167431E+02 energy without entropy= -0.962298977244E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 40) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.4204645E-02 (-0.4231442E-03)
number of electron 97.9999997 magnetization
augmentation part 9.3437321 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6377
2.8899 2.8899 2.5419 1.6436 1.6436 1.1333 1.1333 1.1990 0.8722 0.8722
0.7313 0.7313 0.6361 0.5366 0.5366 0.4995 0.4493 0.4493 0.3304 0.3304
0.2848 0.2848 0.2521 0.2521 0.1963 0.1963 0.1749 0.1749 0.1056 0.1056
0.1102 0.1102 0.1091 0.0959 0.0959 0.0793 0.0626 0.0626 0.0666
free energy = -0.967031213885E+02 energy without entropy= -0.962458797659E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 41) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1394917E-02 (-0.2282217E-03)
number of electron 97.9999997 magnetization
augmentation part 9.3336067 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6684
3.0136 3.0136 2.5240 1.9884 1.9884 1.1317 1.1317 1.1222 1.0734 1.0734
0.7949 0.7949 0.5756 0.5756 0.5653 0.5653 0.4568 0.4568 0.3748 0.3748
0.3230 0.2848 0.2848 0.2519 0.2519 0.1963 0.1963 0.1749 0.1749 0.1056
0.1056 0.1102 0.1102 0.1091 0.0959 0.0959 0.0793 0.0626 0.0626 0.0666
free energy = -0.967045163052E+02 energy without entropy= -0.962521520803E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 42) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.6321877E-03 (-0.1358869E-03)
number of electron 97.9999997 magnetization
augmentation part 9.3250572 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6874
3.3254 3.3254 2.5438 1.9427 1.9427 1.1358 1.1358 1.1254 1.1254 1.1397
0.8167 0.8167 0.7997 0.5905 0.5905 0.4619 0.4619 0.4969 0.4969 0.4174
0.3501 0.3229 0.2848 0.2848 0.2520 0.2520 0.1963 0.1963 0.1749 0.1749
0.1056 0.1056 0.1102 0.1102 0.1091 0.0959 0.0959 0.0793 0.0626 0.0626
0.0666
free energy = -0.967051484928E+02 energy without entropy= -0.962451158338E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 43) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1627106E-03 (-0.2836472E-03)
number of electron 97.9999997 magnetization
augmentation part 9.3521478 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7001
3.4548 3.4548 2.5433 2.0085 2.0085 1.5225 1.1342 1.1342 1.0600 0.9444
0.9444 0.7772 0.7772 0.6011 0.6011 0.6312 0.4591 0.4591 0.4956 0.4956
0.3811 0.3811 0.2848 0.2848 0.3149 0.2520 0.2520 0.1963 0.1963 0.1749
0.1749 0.1056 0.1056 0.1102 0.1102 0.1091 0.0959 0.0959 0.0793 0.0626
0.0626 0.0666
free energy = -0.967053112034E+02 energy without entropy= -0.962620858780E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 44) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1290418E-02 (-0.2042884E-03)
number of electron 97.9999997 magnetization
augmentation part 9.3596433 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7068
3.2699 3.2699 2.5846 2.0398 2.0398 2.0221 1.1393 1.1393 1.0798 0.9751
0.9751 0.8107 0.8107 0.6639 0.6639 0.5902 0.5902 0.4595 0.4595 0.4685
0.4685 0.3653 0.3653 0.3206 0.2848 0.2848 0.2520 0.2520 0.1963 0.1963
0.1749 0.1749 0.1056 0.1056 0.1102 0.1102 0.1091 0.0959 0.0959 0.0793
0.0626 0.0626 0.0666
free energy = -0.967040207851E+02 energy without entropy= -0.962529656387E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 45) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.6887610E-03 (-0.6859842E-04)
number of electron 97.9999997 magnetization
augmentation part 9.3536214 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7228
3.8936 2.5136 2.5136 2.3895 2.2335 2.2335 1.1428 1.1428 1.1973 1.0358
1.0358 0.8163 0.8163 0.7206 0.7206 0.5938 0.5938 0.4591 0.4591 0.4841
0.4601 0.4601 0.3768 0.3768 0.2848 0.2848 0.3151 0.2520 0.2520 0.1963
0.1963 0.1749 0.1749 0.1102 0.1102 0.1056 0.1056 0.1091 0.0959 0.0959
0.0793 0.0626 0.0626 0.0666
free energy = -0.967047095461E+02 energy without entropy= -0.962533967365E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 46) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.5561375E-03 (-0.4671694E-04)
number of electron 97.9999997 magnetization
augmentation part 9.3592513 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6986
4.2447 2.5829 2.5829 2.0811 2.0811 1.4260 1.2435 1.2435 0.8038 0.8038
0.7233 0.7233 0.7075 0.6806 0.6806 0.4253 0.4253 0.4876 0.4091 0.4091
0.3796 0.2884 0.2884 0.3248 0.2846 0.2846 0.1955 0.1220 0.1220 0.1420
0.0425 0.0425 0.0403 0.1191 0.0980 0.0980 0.0639 0.0833 0.0833 0.0780
free energy = -0.967052656836E+02 energy without entropy= -0.962555627674E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 47) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.6753640E-04 (-0.4322505E-04)
number of electron 97.9999997 magnetization
augmentation part 9.3518591 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7409
4.6028 3.0460 3.0460 2.2140 1.8250 1.8250 1.2112 1.2112 0.8268 0.8268
0.8376 0.8376 0.7157 0.7157 0.6782 0.5482 0.4385 0.4385 0.4999 0.4420
0.3868 0.3868 0.2878 0.2878 0.3202 0.2933 0.2933 0.2011 0.1434 0.1202
0.1202 0.0378 0.0436 0.0436 0.1199 0.0991 0.0991 0.0636 0.0826 0.0826
0.0770
free energy = -0.967053332200E+02 energy without entropy= -0.962526112795E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 48) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.4552743E-03 (-0.1825868E-04)
number of electron 97.9999997 magnetization
augmentation part 9.3553223 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7705
5.3265 3.1401 3.1401 1.9600 1.9263 1.9263 1.2097 1.2097 1.2013 0.8217
0.8217 0.8500 0.8500 0.8520 0.6170 0.6170 0.4354 0.4354 0.5398 0.5009
0.2890 0.2890 0.3949 0.3949 0.3864 0.3247 0.2884 0.2884 0.1935 0.1537
0.1204 0.1204 0.0313 0.0481 0.0481 0.1181 0.0531 0.1010 0.1010 0.0718
0.0824 0.0824
free energy = -0.967057884943E+02 energy without entropy= -0.962515818258E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 49) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.1063662E-03 (-0.1314243E-04)
number of electron 97.9999997 magnetization
augmentation part 9.3527827 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7959
5.9247 3.2668 3.2668 2.2799 1.9339 1.9339 1.4128 1.2406 1.2406 0.8666
0.8666 0.8177 0.8177 0.7372 0.6601 0.6601 0.4111 0.4111 0.4969 0.4969
0.4423 0.4423 0.3980 0.3980 0.2849 0.2849 0.3211 0.3023 0.3023 0.1886
0.1216 0.1216 0.0343 0.0486 0.0486 0.0956 0.0956 0.1203 0.1203 0.0622
0.0832 0.0832 0.0800
free energy = -0.967058948605E+02 energy without entropy= -0.962504892717E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 50) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.1819137E-04 (-0.2859205E-04)
number of electron 97.9999997 magnetization
augmentation part 9.3567632 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8165
6.4000 2.9342 2.9342 2.4618 2.4618 1.8941 1.8941 1.1924 1.1924 0.8568
0.8568 0.8286 0.8286 0.7458 0.7458 0.7382 0.7382 0.4136 0.4136 0.4608
0.4608 0.4344 0.4344 0.2848 0.2848 0.3868 0.3868 0.3355 0.3159 0.3159
0.1699 0.1221 0.1221 0.0243 0.1374 0.0622 0.0622 0.0490 0.1182 0.0959
0.0959 0.0840 0.0840 0.0691
free energy = -0.967059130519E+02 energy without entropy= -0.962532726390E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 51) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.9932740E-04 (-0.8204849E-05)
number of electron 97.9999997 magnetization
augmentation part 9.3559269 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8079
5.9465 3.1599 3.1599 2.3693 2.0143 1.7775 1.7775 0.9499 0.9499 0.9072
0.9072 0.8147 0.8147 0.6068 0.6068 0.5951 0.5374 0.3678 0.3678 0.4324
0.4324 0.3833 0.3622 0.3398 0.2508 0.2508 0.2396 0.1240 0.1240 0.1272
0.0193 0.1043 0.0361 0.0487 0.0685 0.0685 0.0592 0.0735 0.0735 0.0693
free energy = -0.967060123793E+02 energy without entropy= -0.962515292911E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 52) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) :-0.3370324E-04 (-0.8750543E-06)
number of electron 97.9999997 magnetization
augmentation part 9.3557960 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8293
5.8753 3.6354 3.6354 2.3773 1.7003 1.7003 1.6550 1.1644 1.1482 0.9512
0.9512 0.7932 0.7932 0.8724 0.5881 0.5881 0.5620 0.5620 0.4002 0.4002
0.4220 0.4220 0.3712 0.3712 0.3425 0.2517 0.2517 0.2233 0.0192 0.1222
0.1222 0.1272 0.0362 0.0510 0.0510 0.0728 0.0728 0.1001 0.0745 0.0745
0.0698
free energy = -0.967060460825E+02 energy without entropy= -0.962512740676E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 53) ---------------------------------------
eigenvalue-minimisations : 90
total energy-change (2. order) :-0.1777450E-04 (-0.7957270E-06)
number of electron 97.9999997 magnetization
augmentation part 9.3558803 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8443
5.8862 3.4447 3.4447 2.6553 2.3690 1.6354 1.6354 1.4662 1.0150 1.0150
0.9342 0.8114 0.8114 0.8163 0.8163 0.5951 0.5951 0.5483 0.5483 0.3959
0.3959 0.4236 0.4236 0.3691 0.3691 0.3423 0.2457 0.2457 0.2122 0.1229
0.1229 0.1277 0.0193 0.0360 0.0536 0.0536 0.0722 0.0722 0.0746 0.0746
0.0672 0.0987
free energy = -0.967060638570E+02 energy without entropy= -0.962515692226E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 54) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.7707707E-05 (-0.3297078E-06)
number of electron 97.9999997 magnetization
augmentation part 9.3558803 magnetization
free energy = -0.967060715647E+02 energy without entropy= -0.962515193321E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201 0.7089 0.6991
(the norm of the test charge is 1.0000)
1-112.1796 2 -80.0518 3 -40.7491 4 -42.7734 5 -64.1381
6 -42.6421 7 -41.6936 8 -42.7849 9 -42.9422 10 -45.4869
11 -41.0030 12 -41.4166 13 -40.3931 14 -43.0371 15 -40.6367
16 -41.6231 17 -41.2620 18 -41.5687 19 -40.6214 20 -40.3446
21 -42.6020 22 -41.0084 23 -41.6234 24 -43.1665 25 -41.6819
26 -40.7500 27 -42.3759 28 -41.2054 29 -74.3513 30 -73.7375
31 -75.0480 32 -74.5964 33 -62.1155 34 -60.8694 35 -58.1353
36 -59.7005 37 -61.8108 38 -58.2082 39 -60.4923 40 -62.5590
E-fermi : -5.5838 XC(G=0): -2.3178 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.7059 2.00000
2 -26.6822 2.00000
3 -26.5517 2.00000
4 -26.5009 2.00000
5 -26.4028 2.00000
6 -24.3386 2.00000
7 -23.2321 2.00000
8 -20.6349 2.00000
9 -19.7111 2.00000
10 -17.8550 2.00000
11 -17.1169 2.00000
12 -16.0419 2.00000
13 -15.9856 2.00000
14 -15.7871 2.00000
15 -15.7494 2.00000
16 -14.0519 2.00000
17 -12.7425 2.00000
18 -12.6406 2.00000
19 -11.0025 2.00000
20 -10.3260 2.00000
21 -10.2509 2.00000
22 -10.2485 2.00000
23 -9.8647 2.00000
24 -9.6424 2.00000
25 -9.4630 2.00000
26 -9.0572 2.00000
27 -8.9825 2.00000
28 -8.1837 2.00000
29 -7.8740 2.00000
30 -7.7149 2.00000
31 -7.6963 2.00000
32 -7.6013 2.00000
33 -7.2550 2.00000
34 -7.1019 2.00000
35 -7.0771 2.00000
36 -6.6883 2.00000
37 -6.1731 2.00025
38 -6.0692 2.00319
39 -5.9351 2.03228
40 -5.8304 2.07089
41 -5.7781 2.04390
42 -5.7660 2.02655
43 -5.6878 1.76181
44 -5.6654 1.63138
45 -5.6630 1.61557
46 -5.6395 1.45234
47 -5.6272 1.35853
48 -5.5922 1.07127
49 -5.5774 0.94645
50 -5.5583 0.78609
51 -5.5428 0.66150
52 -5.5396 0.63641
53 -5.5374 0.61917
54 -5.5139 0.44694
55 -5.5021 0.36898
56 -5.4929 0.31199
57 -5.4802 0.24056
58 -5.4311 0.04000
59 -5.4206 0.01201
60 -5.4059 -0.01906
61 -5.3860 -0.04789
62 -5.3348 -0.07080
63 -5.0016 -0.00030
64 -3.4566 -0.00000
65 -2.9282 -0.00000
66 -2.9133 -0.00000
67 -2.7200 -0.00000
68 -0.8270 -0.00000
69 -0.4331 -0.00000
70 -0.3775 -0.00000
71 -0.2027 0.00000
72 -0.0767 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
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-0.002 -25.966 -0.050 -0.072 0.084 0.001 8.076 0.024
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald -25.94399 -460.20174 635.64707 1.14135 -196.08064 168.86606
Hartree 1420.05286 898.06930 1913.42142 -1.08813 -109.04444 -35.34150
E(xc) -361.95411 -361.39864 -361.15221 0.06028 -0.72422 0.92511
Local -2456.48394 -1491.41467 -3559.74740 16.26528 287.28776 -64.61081
n-local -45.21878 -38.45735 -46.04259 -1.28490 -3.85366 1.37358
augment 189.81113 188.08544 187.61781 0.07746 0.03405 -1.38211
Kinetic 1283.93615 1263.60469 1282.93655 -35.59665 6.45272 -28.04546
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 16.3071689 10.3948911 64.7885198 -20.4253035 -15.9284291 41.7848765
in kB 7.7413263 4.9346545 30.7563549 -9.6962839 -7.5615313 19.8360835
external PRESSURE = 14.4774452 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.484E+02 -.240E+03 0.103E+03 -.492E+02 0.246E+03 -.106E+03 0.262E+00 -.595E+01 0.165E+01 0.829E-02 -.673E-02 -.513E-02
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0.161E+01 0.144E+02 0.310E+01 -.145E+01 -.129E+02 -.252E+01 0.196E-01 0.125E+00 0.602E-01 0.156E-03 -.119E-02 -.769E-03
-.946E+00 -.306E+01 -.821E+00 0.933E+00 0.311E+01 0.746E+00 -.134E-01 0.105E-01 -.187E-01 -.471E-03 -.358E-03 -.332E-03
-.568E+02 -.865E+02 0.271E+02 0.637E+02 0.104E+03 -.286E+02 -.120E+02 -.308E+02 0.251E+01 0.195E-03 0.394E-03 0.388E-02
0.115E+03 0.428E+02 0.196E+03 -.156E+03 -.598E+02 -.306E+03 0.158E+02 0.697E+01 0.397E+02 0.305E-03 0.147E-02 0.619E-02
0.486E+02 -.957E+01 0.437E+02 -.503E+02 0.100E+02 -.435E+02 0.285E+01 -.862E+00 -.131E+00 -.808E-02 -.288E-02 -.627E-04
-.380E+02 0.660E+01 -.456E+02 0.869E+02 -.106E+03 0.110E+03 -.129E+02 0.209E+02 -.127E+02 0.183E-02 -.450E-02 0.609E-02
0.113E+02 0.399E+02 -.159E+02 -.181E+02 -.342E+02 0.307E+02 0.670E+01 -.570E+01 -.155E+02 -.187E-02 -.219E-02 0.211E-02
0.167E+02 0.932E+02 0.955E+01 -.125E+02 -.824E+02 -.104E+02 0.237E+01 0.619E+01 -.517E+00 0.598E-04 0.130E-02 0.241E-02
0.151E+03 -.940E+01 0.901E+02 -.167E+03 0.107E+02 -.100E+03 0.110E+01 -.220E+00 0.829E+00 0.246E-02 0.292E-03 -.316E-02
-.580E+02 0.146E+03 -.764E+02 0.529E+02 -.153E+03 0.733E+02 0.525E+01 0.773E+01 0.357E+01 0.179E-02 -.169E-03 -.306E-02
-.232E+02 0.152E+02 -.115E+02 0.387E+02 -.205E+02 0.145E+02 -.160E+02 0.547E+01 -.322E+01 -.288E-02 0.131E-02 -.962E-03
-.130E+03 0.856E+01 -.931E+02 0.145E+03 -.942E+01 0.103E+03 -.746E+00 -.623E-01 -.425E+00 0.384E-02 0.137E-02 -.286E-02
-.685E+02 -.337E+02 -.238E+03 0.931E+02 0.438E+02 0.307E+03 0.351E-01 -.457E+00 0.579E+01 0.105E-02 0.200E-02 0.432E-02
0.425E+01 0.675E+01 0.433E+01 -.430E+01 -.664E+01 -.450E+01 0.866E-01 -.169E+00 0.271E+00 -.390E-03 -.580E-04 0.401E-03
-----------------------------------------------------------------------------------------------
-.126E+01 0.138E+02 -.294E+02 0.959E-13 -.101E-12 0.533E-14 0.125E+01 -.138E+02 0.294E+02 0.118E-01 -.367E-02 0.726E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.73600 7.41664 7.85737 -0.556047 0.232026 -0.449866
-9.07306 -0.33211 23.92752 -0.224366 -1.541707 -0.656682
3.38953 4.91295 3.56854 -0.079016 -0.199433 0.136050
2.43824 13.30309 3.60696 0.010768 -0.029044 -0.002268
2.48774 5.70059 10.64562 -36.688835 78.152541 -51.095724
2.49894 0.79274 9.72698 -0.549157 0.693367 0.453177
7.21131 4.83255 12.34065 0.060435 0.085012 -0.249873
2.35525 14.03948 1.92103 0.025491 -0.027003 -0.012228
11.21316 3.71822 3.67525 0.507016 -0.167117 0.164121
5.43788 15.36918 0.68018 -1.503693 -3.980581 0.288330
5.59529 14.38880 4.78170 0.463269 -0.262285 0.401868
-0.28322 15.48933 7.41245 0.088176 0.116472 0.168364
6.49183 1.63327 4.05038 0.080909 0.025318 -0.020549
2.42371 13.62000 2.74307 -0.036761 0.064775 0.031547
6.44627 5.09046 1.48851 -0.106265 -0.295076 0.075696
12.39436 5.84992 1.77599 -0.217459 -0.373950 0.181098
7.08746 9.24415 14.65371 0.000915 -0.009004 -0.001472
1.16257 4.61389 6.21182 0.041198 -0.097135 0.058184
6.69578 5.76701 1.31462 0.112003 0.359156 -0.059815
7.19402 1.85128 4.20098 0.119904 -0.037183 -0.111465
9.29743 6.27916 9.40972 0.253573 -0.589827 0.317409
5.06474 14.63802 4.34298 -0.510026 0.191756 -0.397372
12.73300 6.43952 1.48811 0.218846 0.359917 -0.176648
14.61427 3.30362 0.43366 0.206715 0.493650 -4.372988
1.76991 4.66579 14.10759 0.105347 0.149681 -0.473471
3.67872 5.51200 3.23457 0.085577 0.201821 -0.138623
5.66357 12.35222 7.98239 0.174351 1.575976 0.638641
13.95267 9.36624 6.33781 -0.027152 0.056592 -0.094788
6.33115 2.69542 0.50049 -5.050508 -13.071989 1.025209
14.22898 -11.77235 -16.66930 -24.786277 -10.111805 -70.385720
-0.25057 18.62606 40.09212 1.211824 -0.397736 0.119914
47.70210 -39.75975 25.94832 36.037883 -78.699117 51.404848
1.94075 1.33178 10.61735 -0.090956 0.020602 -0.630280
5.78992 1.29766 0.61322 6.566147 17.015340 -1.350673
4.55636 2.69239 5.63161 -14.129813 1.042242 -9.377615
8.46429 5.82495 8.81569 0.210549 0.236028 0.393730
12.29234 3.35578 3.90828 -0.496666 0.170350 -0.171094
35.47749 2.63411 -8.74324 13.866369 -0.927912 9.570767
14.53367 3.35420 14.17261 24.573102 9.633439 74.704992
-47.02905 56.78768 -12.28246 0.032632 -0.058160 0.095269
-----------------------------------------------------------------------------------
total drift: 0.005157 -0.004949 0.002664
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -96.7060715647 eV
energy without entropy= -96.2515193321 energy(sigma->0) = -96.55455415
d Force = 0.3218343E+04[-0.221E+02, 0.646E+04] d Energy = 0.9431832E+03 0.228E+04
d Force = 0.3599563E+04[ 0.195E+03, 0.700E+04] d Ewald = 0.1362107E+04 0.224E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.161E+04 g(Stress)= 0.000E+00
retain information from N= 1 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 0.0030
eigenvalue spectrum of G is 0.0030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 1) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2725487E+02 (-0.5761902E+03)
number of electron 97.9999960 magnetization
augmentation part 8.6584172 magnetization
free energy = -0.694511935905E+02 energy without entropy= -0.696361009044E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 2) ---------------------------------------
eigenvalue-minimisations : 243
total energy-change (2. order) :-0.1618967E+03 (-0.2468434E+03)
number of electron 98.0000020 magnetization
augmentation part 9.0089809 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4489
0.4489
free energy = -0.231347905027E+03 energy without entropy= -0.231358713003E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 3) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.7035275E+02 (-0.6239649E+02)
number of electron 97.9999975 magnetization
augmentation part 9.6438962 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3546
0.3546 0.3546
free energy = -0.160995156314E+03 energy without entropy= -0.160902217776E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 4) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2837428E+02 (-0.9653699E+01)
number of electron 97.9999983 magnetization
augmentation part 9.9182668 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3045
0.3530 0.3530 0.2077
free energy = -0.132620873107E+03 energy without entropy= -0.132607757386E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 5) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.8159277E+01 (-0.3895172E+01)
number of electron 98.0000025 magnetization
augmentation part 8.5497420 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3322
0.4963 0.4963 0.2150 0.1211
free energy = -0.124461595753E+03 energy without entropy= -0.124493173257E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 6) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1461715E+02 (-0.3031521E+01)
number of electron 97.9999969 magnetization
augmentation part 9.1973923 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3389
0.5398 0.5398 0.3561 0.1294 0.1294
free energy = -0.109844441828E+03 energy without entropy= -0.109807294192E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 7) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.3953054E+01 (-0.8641793E+00)
number of electron 97.9999972 magnetization
augmentation part 8.4972748 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3293
0.5752 0.5752 0.4152 0.1746 0.1179 0.1179
free energy = -0.105891387724E+03 energy without entropy= -0.105705052035E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 8) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.3319808E+01 (-0.2059386E+01)
number of electron 98.0000009 magnetization
augmentation part 8.4027009 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3241
0.6251 0.6251 0.3235 0.3235 0.1594 0.1061 0.1061
free energy = -0.102571579313E+03 energy without entropy= -0.102493880005E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 9) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.2970900E+01 (-0.8011852E+00)
number of electron 97.9999954 magnetization
augmentation part 8.8458041 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3204
0.6721 0.6721 0.3574 0.3574 0.1939 0.1152 0.1152 0.0802
free energy = -0.996006793871E+02 energy without entropy= -0.994074948320E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 10) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.3001365E+00 (-0.1794669E+01)
number of electron 98.0000004 magnetization
augmentation part 8.2175791 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3290
0.7331 0.7331 0.4318 0.4318 0.1832 0.1363 0.1363 0.0879 0.0879
free energy = -0.993005429283E+02 energy without entropy= -0.991039220645E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 11) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1550814E+01 (-0.6687033E+00)
number of electron 97.9999963 magnetization
augmentation part 8.9281899 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3515
0.8744 0.8744 0.4563 0.4563 0.2843 0.1388 0.1310 0.1310 0.0842 0.0842
free energy = -0.977497290701E+02 energy without entropy= -0.976673861184E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 12) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.1718856E+01 (-0.1268517E+01)
number of electron 97.9999959 magnetization
augmentation part 8.8939181 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3563
0.9344 0.9344 0.4654 0.4654 0.4726 0.1531 0.1531 0.1045 0.1045 0.0662
0.0662
free energy = -0.994685851548E+02 energy without entropy= -0.994415612457E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 13) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.1511970E+01 (-0.3587828E+00)
number of electron 97.9999958 magnetization
augmentation part 8.7392769 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3420
0.9521 0.9521 0.5087 0.4498 0.4498 0.1609 0.1609 0.1253 0.1253 0.0794
0.0794 0.0601
free energy = -0.979566148641E+02 energy without entropy= -0.977416344813E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 14) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1730474E+01 (-0.1894484E+01)
number of electron 97.9999993 magnetization
augmentation part 8.8400427 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3350
0.9631 0.9631 0.6088 0.4282 0.4282 0.2782 0.1377 0.1377 0.1203 0.0840
0.0730 0.0730 0.0601
free energy = -0.996870890208E+02 energy without entropy= -0.994558737225E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 15) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.9838903E+00 (-0.4434743E+00)
number of electron 97.9999962 magnetization
augmentation part 8.7272620 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3456
1.0144 1.0144 0.5095 0.5095 0.4487 0.4487 0.2219 0.1351 0.1351 0.1189
0.0847 0.0847 0.0566 0.0566
free energy = -0.987031987632E+02 energy without entropy= -0.986439410130E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 16) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1894496E+00 (-0.4540260E+00)
number of electron 97.9999979 magnetization
augmentation part 9.0483904 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3741
1.2329 1.2329 0.6083 0.6083 0.4113 0.4113 0.3124 0.1471 0.1326 0.1326
0.0989 0.0857 0.0857 0.0556 0.0556
free energy = -0.985137491713E+02 energy without entropy= -0.982157241109E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 17) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.5139185E+00 (-0.5419536E+00)
number of electron 98.0000010 magnetization
augmentation part 8.2451531 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3822
1.5389 1.1578 0.6663 0.6663 0.4397 0.4397 0.3286 0.1483 0.1334 0.1334
0.1122 0.0821 0.0821 0.0767 0.0552 0.0552
free energy = -0.990276676275E+02 energy without entropy= -0.988655815750E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 18) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1465905E+01 (-0.3823889E+00)
number of electron 97.9999973 magnetization
augmentation part 8.6200148 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4093
2.0674 0.7108 0.7108 0.8434 0.7571 0.4001 0.4001 0.2056 0.1334 0.1334
0.1356 0.0918 0.0918 0.0829 0.0829 0.0554 0.0554
free energy = -0.975617623290E+02 energy without entropy= -0.973557057122E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 19) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.7320169E+00 (-0.5691550E+00)
number of electron 97.9999991 magnetization
augmentation part 8.2504753 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4012
2.1368 0.9263 0.7222 0.7222 0.6888 0.4184 0.4184 0.2409 0.1333 0.1333
0.1358 0.1046 0.0862 0.0862 0.0790 0.0790 0.0554 0.0554
free energy = -0.982937791805E+02 energy without entropy= -0.980243194959E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 20) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.9597179E+00 (-0.1014318E+00)
number of electron 97.9999974 magnetization
augmentation part 8.4342616 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3877
2.1149 0.9735 0.7242 0.7242 0.6896 0.4246 0.4246 0.2475 0.1337 0.1337
0.1352 0.0885 0.0885 0.0950 0.0950 0.0819 0.0819 0.0554 0.0554
free energy = -0.973340613192E+02 energy without entropy= -0.970601049466E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 21) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1520526E+00 (-0.2733139E-01)
number of electron 97.9999976 magnetization
augmentation part 8.5214557 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3892
2.2647 0.8800 0.7281 0.7281 0.6496 0.4110 0.4110 0.3030 0.3030 0.1477
0.1477 0.1314 0.1314 0.0995 0.0877 0.0877 0.0807 0.0807 0.0554 0.0554
free energy = -0.971820086940E+02 energy without entropy= -0.967884125528E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 22) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.4410762E-01 (-0.5813602E-01)
number of electron 97.9999972 magnetization
augmentation part 8.5004592 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3878
2.2988 0.8057 0.8057 0.7065 0.7065 0.4434 0.4434 0.3601 0.3601 0.1773
0.1324 0.1324 0.1384 0.1054 0.0554 0.0554 0.0872 0.0872 0.0866 0.0780
0.0780
free energy = -0.971379010759E+02 energy without entropy= -0.966524934786E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 23) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1796943E+00 (-0.1048837E+00)
number of electron 97.9999971 magnetization
augmentation part 8.5440650 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3854
2.3345 0.7895 0.7226 0.7226 0.6839 0.5458 0.5458 0.3991 0.3991 0.2089
0.1328 0.1328 0.1318 0.1071 0.1033 0.0554 0.0554 0.0890 0.0890 0.0801
0.0801 0.0701
free energy = -0.973175953719E+02 energy without entropy= -0.969875959710E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 24) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.1583164E+00 (-0.1497770E-01)
number of electron 97.9999976 magnetization
augmentation part 8.4762920 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4120
2.4164 0.9228 0.9228 0.9005 0.6936 0.6936 0.5043 0.4333 0.4333 0.2560
0.1314 0.1314 0.1445 0.1445 0.1376 0.0969 0.0877 0.0877 0.0554 0.0554
0.0802 0.0802 0.0677
free energy = -0.971592789295E+02 energy without entropy= -0.966821333991E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 25) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.6324342E-01 (-0.5397561E-01)
number of electron 97.9999968 magnetization
augmentation part 8.5043523 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4095
2.4280 0.9893 0.9893 0.7157 0.7157 0.7182 0.7182 0.4362 0.4362 0.2590
0.1678 0.1528 0.1320 0.1320 0.1297 0.0554 0.0554 0.0970 0.0970 0.0872
0.0872 0.0793 0.0793 0.0711
free energy = -0.972225223535E+02 energy without entropy= -0.967799058553E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 26) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1664736E+00 (-0.2053149E-01)
number of electron 97.9999974 magnetization
augmentation part 8.5866687 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4127
2.4827 1.0846 1.0846 0.7264 0.7264 0.6999 0.6999 0.4438 0.4438 0.2859
0.2596 0.1539 0.1317 0.1317 0.1348 0.1348 0.0554 0.0554 0.0987 0.0878
0.0878 0.0803 0.0803 0.0732 0.0732
free energy = -0.970560487525E+02 energy without entropy= -0.964887076852E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 27) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2133221E-01 (-0.3155700E-01)
number of electron 97.9999968 magnetization
augmentation part 8.7310636 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4052
2.4929 1.0680 1.0680 0.7225 0.7225 0.7262 0.7262 0.4423 0.4423 0.2755
0.2332 0.2332 0.1316 0.1316 0.1432 0.1432 0.1399 0.0554 0.0554 0.0945
0.0875 0.0875 0.0793 0.0793 0.0835 0.0699
free energy = -0.970347165431E+02 energy without entropy= -0.965189698495E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 28) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1794731E-01 (-0.3360576E-02)
number of electron 97.9999971 magnetization
augmentation part 8.6576274 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4005
2.4825 1.1034 1.1034 0.7232 0.7232 0.7083 0.7083 0.4423 0.4423 0.2977
0.2977 0.2715 0.1318 0.1318 0.1566 0.1468 0.1331 0.1168 0.0554 0.0554
0.0981 0.0874 0.0874 0.0798 0.0798 0.0792 0.0701
free energy = -0.970526638508E+02 energy without entropy= -0.965103081898E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 29) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1251234E-02 (-0.1786722E-02)
number of electron 97.9999969 magnetization
augmentation part 8.6758230 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4176
2.4871 1.2560 1.2560 0.7269 0.7269 0.6847 0.6847 0.5256 0.5256 0.4280
0.4280 0.2549 0.2108 0.1506 0.1317 0.1317 0.1340 0.1340 0.1249 0.0554
0.0554 0.0954 0.0875 0.0875 0.0796 0.0796 0.0809 0.0701
free energy = -0.970514126167E+02 energy without entropy= -0.965153850279E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 30) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1371781E-01 (-0.4166683E-02)
number of electron 97.9999972 magnetization
augmentation part 8.6363752 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4422
2.4535 1.4533 1.4533 0.8724 0.8724 0.7240 0.7240 0.5451 0.5451 0.4474
0.4474 0.2949 0.2949 0.2166 0.1317 0.1317 0.1444 0.1352 0.1352 0.0554
0.0554 0.1105 0.0956 0.0875 0.0875 0.0796 0.0796 0.0806 0.0701
free energy = -0.970651304235E+02 energy without entropy= -0.965071788148E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 31) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.7366120E-02 (-0.1515220E-01)
number of electron 97.9999970 magnetization
augmentation part 8.7085789 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4453
2.5081 1.4519 1.4519 0.9004 0.9004 0.7231 0.7231 0.6043 0.6043 0.4400
0.4400 0.3194 0.3194 0.2754 0.2152 0.1316 0.1316 0.1448 0.1351 0.1351
0.0554 0.0554 0.1110 0.0955 0.0874 0.0874 0.0796 0.0796 0.0807 0.0701
free energy = -0.970577643034E+02 energy without entropy= -0.965544921572E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 32) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.6113228E-04 (-0.1325467E-02)
number of electron 97.9999968 magnetization
augmentation part 8.7106692 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4608
2.5984 1.3355 1.3355 1.1765 1.1765 0.7257 0.7257 0.6813 0.6813 0.4469
0.4469 0.3740 0.3740 0.2613 0.2613 0.2041 0.1317 0.1317 0.1445 0.1351
0.1351 0.0554 0.0554 0.1108 0.0956 0.0874 0.0874 0.0796 0.0796 0.0807
0.0701
free energy = -0.970577031711E+02 energy without entropy= -0.965433603327E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 33) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.1899356E-02 (-0.2177533E-03)
number of electron 97.9999968 magnetization
augmentation part 8.7250453 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4872
2.5726 1.8583 1.8583 1.0348 1.0348 0.7284 0.7284 0.6760 0.6760 0.4481
0.4481 0.4677 0.4231 0.4231 0.2619 0.2619 0.2078 0.1316 0.1316 0.1445
0.1351 0.1351 0.0554 0.0554 0.1108 0.0956 0.0874 0.0874 0.0796 0.0796
0.0807 0.0701
free energy = -0.970596025271E+02 energy without entropy= -0.965494501526E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 34) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.5931751E-03 (-0.5090332E-03)
number of electron 97.9999969 magnetization
augmentation part 8.7246116 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4932
2.5206 2.0270 2.0270 1.0102 1.0102 0.7296 0.7296 0.7050 0.7050 0.4498
0.4498 0.4624 0.4445 0.4445 0.3497 0.2628 0.2628 0.2061 0.1317 0.1317
0.1445 0.1351 0.1351 0.0554 0.0554 0.1108 0.0956 0.0874 0.0874 0.0796
0.0796 0.0807 0.0701
free energy = -0.970601957022E+02 energy without entropy= -0.965370531847E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 35) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1526042E-02 (-0.3751722E-03)
number of electron 97.9999969 magnetization
augmentation part 8.7151398 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5392
2.9522 2.6751 1.6316 1.6316 0.8410 0.8410 0.8350 0.7280 0.7280 0.5602
0.5230 0.5230 0.4470 0.4470 0.3790 0.3790 0.2619 0.2619 0.2068 0.1317
0.1317 0.1445 0.1351 0.1351 0.0554 0.0554 0.1108 0.0956 0.0874 0.0874
0.0796 0.0796 0.0807 0.0701
free energy = -0.970617217446E+02 energy without entropy= -0.965460819845E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 36) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.3783105E-02 (-0.2890455E-03)
number of electron 97.9999969 magnetization
augmentation part 8.7331661 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5294
2.7907 2.7907 1.6873 1.6873 0.8535 0.8535 0.7278 0.7278 0.7985 0.5612
0.5612 0.5270 0.4464 0.4464 0.3835 0.3835 0.2615 0.2615 0.2068 0.1317
0.1317 0.1445 0.1351 0.1351 0.0554 0.0554 0.1108 0.0874 0.0874 0.0956
0.0796 0.0796 0.0807 0.0701 0.0914
free energy = -0.970655048497E+02 energy without entropy= -0.965592548480E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 37) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.4025372E-02 (-0.3507768E-03)
number of electron 97.9999969 magnetization
augmentation part 8.7135094 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5899
3.3171 2.7330 2.2297 2.2297 1.0035 1.0035 0.8613 0.7272 0.7272 0.6583
0.6583 0.4487 0.4487 0.4542 0.4542 0.4008 0.4008 0.2647 0.2647 0.2622
0.2070 0.1317 0.1317 0.1445 0.1351 0.1351 0.0554 0.0554 0.1108 0.0956
0.0874 0.0874 0.0796 0.0796 0.0807 0.0701
free energy = -0.970614794773E+02 energy without entropy= -0.965403536685E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 38) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.2799531E-02 (-0.3536378E-03)
number of electron 97.9999969 magnetization
augmentation part 8.7092067 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6385
4.6076 2.8481 2.3461 2.3461 1.0877 1.0877 0.8885 0.7281 0.7281 0.6994
0.6994 0.5289 0.5289 0.4482 0.4482 0.3890 0.3890 0.3692 0.2620 0.2620
0.2442 0.2070 0.1317 0.1317 0.1445 0.1351 0.1351 0.0554 0.0554 0.1108
0.0956 0.0874 0.0874 0.0796 0.0796 0.0807 0.0701
free energy = -0.970642790084E+02 energy without entropy= -0.965531238627E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 39) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.8661680E-03 (-0.1570920E-03)
number of electron 97.9999969 magnetization
augmentation part 8.7107086 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6664
5.7794 2.5957 2.2561 2.2561 1.1599 1.1599 0.9491 0.7285 0.7285 0.7295
0.7295 0.6461 0.6461 0.4478 0.4478 0.4009 0.4009 0.3983 0.3983 0.2628
0.2628 0.2532 0.2070 0.1317 0.1317 0.1445 0.1351 0.1351 0.0554 0.0554
0.1108 0.0956 0.0874 0.0874 0.0796 0.0796 0.0807 0.0701
free energy = -0.970634128404E+02 energy without entropy= -0.965449366494E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 40) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.6978677E-03 (-0.4852125E-04)
number of electron 97.9999969 magnetization
augmentation part 8.7103266 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6624
5.4604 2.6727 2.0626 2.0626 1.5746 1.0797 0.9237 0.9237 0.7282 0.7282
0.6951 0.6951 0.7229 0.5612 0.4479 0.4479 0.4048 0.4048 0.3875 0.3875
0.2625 0.2625 0.2510 0.2070 0.1317 0.1317 0.1445 0.1351 0.1351 0.0554
0.0554 0.1108 0.0956 0.0874 0.0874 0.0796 0.0796 0.0807 0.0701
free energy = -0.970641107080E+02 energy without entropy= -0.965473689411E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 41) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.2406916E-03 (-0.1156756E-03)
number of electron 97.9999969 magnetization
augmentation part 8.7060138 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6899
5.4857 3.0870 2.4870 1.8894 1.8894 1.0594 1.0594 0.9727 0.7284 0.7284
0.7228 0.7228 0.6623 0.6623 0.4479 0.4479 0.4896 0.4015 0.4015 0.3938
0.3938 0.2625 0.2625 0.2510 0.2070 0.1317 0.1317 0.1445 0.1351 0.1351
0.0554 0.0554 0.1108 0.0956 0.0874 0.0874 0.0796 0.0796 0.0807 0.0701
free energy = -0.970638700164E+02 energy without entropy= -0.965423499590E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 42) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.4241993E-03 (-0.2756915E-04)
number of electron 97.9999969 magnetization
augmentation part 8.7037395 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6790
5.3982 2.7537 2.1253 2.1253 2.1160 1.0758 1.0758 0.9541 0.7283 0.7283
0.7124 0.7124 0.7242 0.7242 0.5514 0.4479 0.4479 0.4081 0.4081 0.3884
0.3843 0.3843 0.2625 0.2625 0.2513 0.2070 0.1317 0.1317 0.1445 0.1351
0.1351 0.0554 0.0554 0.1108 0.0956 0.0874 0.0874 0.0796 0.0796 0.0807
0.0701
free energy = -0.970642942158E+02 energy without entropy= -0.965411519479E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 43) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) : 0.2048333E-03 (-0.4464839E-04)
number of electron 97.9999969 magnetization
augmentation part 8.7071334 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6906
5.6552 2.6428 2.3686 2.3686 1.5594 1.2425 1.0958 1.0958 0.7283 0.7283
0.8009 0.8009 0.6832 0.6832 0.5823 0.5823 0.4480 0.4480 0.3986 0.3986
0.4282 0.4011 0.4011 0.2625 0.2625 0.2512 0.2070 0.1317 0.1317 0.1445
0.1351 0.1351 0.0554 0.0554 0.1108 0.0956 0.0874 0.0874 0.0796 0.0796
0.0807 0.0701
free energy = -0.970640893824E+02 energy without entropy= -0.965445989126E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 44) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.1267870E-03 (-0.2988986E-05)
number of electron 97.9999969 magnetization
augmentation part 8.7079831 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7011
5.6721 2.6842 2.4081 2.4081 1.5133 1.5133 1.0815 1.0815 0.8593 0.8593
0.7283 0.7283 0.6976 0.6976 0.6510 0.6510 0.4480 0.4480 0.4824 0.4824
0.3979 0.3979 0.3970 0.3970 0.2625 0.2625 0.2512 0.2070 0.1317 0.1317
0.1445 0.1351 0.1351 0.0554 0.0554 0.1108 0.0956 0.0874 0.0874 0.0796
0.0796 0.0807 0.0701
free energy = -0.970642161694E+02 energy without entropy= -0.965442294485E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 45) ---------------------------------------
eigenvalue-minimisations : 81
total energy-change (2. order) :-0.4766975E-04 (-0.1236399E-05)
number of electron 97.9999969 magnetization
augmentation part 8.7073247 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7218
5.9973 2.8390 2.2654 2.2654 2.2591 1.2639 1.2639 1.1608 0.7283 0.7283
0.7863 0.7863 0.7779 0.7779 0.6951 0.6951 0.4480 0.4480 0.5341 0.5341
0.4487 0.3982 0.3982 0.3992 0.3992 0.2625 0.2625 0.2512 0.2070 0.1317
0.1317 0.1445 0.1351 0.1351 0.0554 0.0554 0.1108 0.0956 0.0874 0.0874
0.0796 0.0796 0.0807 0.0701
free energy = -0.970642638392E+02 energy without entropy= -0.965434998382E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 46) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) :-0.4778738E-04 (-0.1750908E-05)
number of electron 97.9999969 magnetization
augmentation part 8.7062524 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6915
4.5789 2.4417 2.4417 2.1184 2.1184 1.3062 1.3062 1.0571 0.7561 0.7561
0.7451 0.7451 0.6736 0.6736 0.6425 0.6425 0.4402 0.4402 0.4349 0.4063
0.4063 0.3255 0.3255 0.2792 0.1993 0.0217 0.1699 0.1644 0.0335 0.0553
0.0553 0.1301 0.1089 0.1089 0.1063 0.1063 0.0990 0.0799 0.0799 0.0786
free energy = -0.970643116266E+02 energy without entropy= -0.965434845030E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 47) ---------------------------------------
eigenvalue-minimisations : 81
total energy-change (2. order) :-0.1761352E-04 (-0.1543441E-05)
number of electron 97.9999969 magnetization
augmentation part 8.7073846 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7122
4.5253 3.1576 2.1745 2.1745 1.7985 1.6123 1.6123 0.9810 0.9810 0.7406
0.7406 0.8244 0.6813 0.6813 0.6417 0.6417 0.5571 0.4477 0.4477 0.4418
0.4129 0.4129 0.3242 0.3242 0.2701 0.1871 0.1871 0.1601 0.0216 0.0338
0.1331 0.0553 0.0553 0.1074 0.1074 0.1092 0.1092 0.0789 0.0789 0.0883
0.0814
free energy = -0.970643292401E+02 energy without entropy= -0.965442689026E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 48) ---------------------------------------
eigenvalue-minimisations : 81
total energy-change (2. order) :-0.1532359E-04 (-0.2701362E-06)
number of electron 97.9999969 magnetization
augmentation part 8.7074308 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7535
4.8274 3.5031 2.5385 2.5385 1.9055 1.9055 1.2426 1.2426 1.1138 0.7563
0.7563 0.7016 0.7016 0.7830 0.7251 0.6278 0.6278 0.5893 0.4131 0.4131
0.4244 0.4244 0.3828 0.3828 0.2730 0.2730 0.1922 0.1638 0.1638 0.0215
0.0349 0.1320 0.0496 0.1028 0.1028 0.1082 0.1082 0.0625 0.0880 0.0880
0.0777 0.0777
free energy = -0.970643445637E+02 energy without entropy= -0.965444872955E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 49) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.3270760E-05 (-0.7321683E-06)
number of electron 97.9999969 magnetization
augmentation part 8.7074308 magnetization
free energy = -0.970643478344E+02 energy without entropy= -0.965439954815E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201 0.7089 0.6991
(the norm of the test charge is 1.0000)
1-111.9013 2 -79.8297 3 -41.0036 4 -42.4868 5 -41.8107
6 -43.0054 7 -41.3680 8 -42.4921 9 -43.2512 10 -44.1400
11 -41.1291 12 -41.0497 13 -41.4134 14 -42.8085 15 -40.4402
16 -40.9938 17 -40.9780 18 -41.0665 19 -40.3999 20 -41.3778
21 -42.4775 22 -41.1244 23 -40.9926 24 -41.2430 25 -41.4410
26 -41.0034 27 -42.2535 28 -41.7653 29 -74.5643 30 -75.4496
31 -75.5186 32 -74.5739 33 -61.6722 34 -59.7709 35 -62.2430
36 -59.4228 37 -61.5018 38 -62.4244 39 -62.6169 40 -62.2968
E-fermi : -5.3701 XC(G=0): -2.4271 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.4333 2.00000
2 -26.4120 2.00000
3 -26.2613 2.00000
4 -26.2259 2.00000
5 -26.1242 2.00000
6 -22.3934 2.00000
7 -20.4463 2.00000
8 -19.1287 2.00000
9 -16.9293 2.00000
10 -16.1194 2.00000
11 -16.0728 2.00000
12 -15.9292 2.00000
13 -15.8110 2.00000
14 -14.0026 2.00000
15 -13.8310 2.00000
16 -13.7767 2.00000
17 -13.4088 2.00000
18 -13.2026 2.00000
19 -12.5262 2.00000
20 -10.8594 2.00000
21 -10.3527 2.00000
22 -9.7652 2.00000
23 -9.7483 2.00000
24 -9.6642 2.00000
25 -9.2991 2.00000
26 -8.5461 2.00000
27 -8.3899 2.00000
28 -7.8375 2.00000
29 -7.6428 2.00000
30 -7.5774 2.00000
31 -7.4891 2.00000
32 -7.4072 2.00000
33 -6.8928 2.00000
34 -6.7902 2.00000
35 -6.7243 2.00000
36 -6.3728 2.00000
37 -6.2626 2.00000
38 -5.7836 2.01277
39 -5.5839 2.06175
40 -5.5764 2.05621
41 -5.5368 1.99623
42 -5.4812 1.79820
43 -5.4700 1.73940
44 -5.4414 1.56326
45 -5.4371 1.53333
46 -5.4260 1.45310
47 -5.3810 1.09189
48 -5.3789 1.07451
49 -5.3635 0.94463
50 -5.3564 0.88406
51 -5.3421 0.76523
52 -5.3343 0.70259
53 -5.3259 0.63608
54 -5.3193 0.58546
55 -5.3154 0.55566
56 -5.2717 0.26850
57 -5.2605 0.20934
58 -5.2533 0.17451
59 -5.2419 0.12496
60 -5.2018 0.00025
61 -5.1667 -0.05363
62 -5.0918 -0.06415
63 -5.0703 -0.05538
64 -5.0252 -0.03499
65 -4.9931 -0.02278
66 -4.8121 -0.00058
67 -4.7928 -0.00035
68 -4.7362 -0.00007
69 -4.2586 -0.00000
70 -3.6814 -0.00000
71 -3.3063 -0.00000
72 -3.2926 -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
-25.799 0.006 0.093 -0.084 -0.001 7.982 -0.003 -0.045
0.006 -25.742 -0.052 -0.076 0.087 -0.003 7.955 0.025
0.093 -0.052 -25.779 0.007 0.055 -0.045 0.025 7.973
-0.084 -0.076 0.007 -25.833 0.014 0.040 0.037 -0.003
-0.001 0.087 0.055 0.014 -25.793 0.001 -0.042 -0.026
7.982 -0.003 -0.045 0.040 0.001 2.229 0.003 0.017
-0.003 7.955 0.025 0.037 -0.042 0.003 2.239 -0.009
-0.045 0.025 7.973 -0.003 -0.026 0.017 -0.009 2.232
0.040 0.037 -0.003 7.998 -0.006 -0.016 -0.015 0.001
0.001 -0.042 -0.026 -0.006 7.980 0.000 0.016 0.009
-0.004 -0.004 -0.000 0.002 -0.002 0.015 0.017 -0.001
0.015 0.017 -0.000 -0.004 0.009 -0.027 -0.031 0.002
-0.002 -0.001 0.001 -0.000 0.001 0.006 0.008 0.005
-0.000 -0.001 -0.002 -0.002 -0.000 -0.001 -0.010 0.006
-0.001 -0.000 0.001 -0.001 -0.002 -0.010 -0.001 -0.003
-0.003 -0.002 0.001 -0.000 0.002 0.010 0.013 0.009
-0.000 -0.002 -0.003 -0.003 -0.000 -0.002 -0.017 0.011
-0.002 -0.000 0.002 -0.002 -0.004 -0.016 -0.002 -0.005
total augmentation occupancy for first ion, spin component: 1
2.003 0.002 0.000 -0.001 0.001 0.010 0.008 0.003 -0.004 0.004 -0.010 -0.013 0.070 -0.032 0.007 -0.036
0.002 2.003 0.001 -0.001 0.001 0.008 0.013 0.001 -0.005 0.007 -0.012 -0.015 0.079 -0.019 -0.032 -0.039
0.000 0.001 2.001 0.000 -0.000 0.003 0.001 0.004 -0.000 0.001 -0.001 -0.001 -0.001 -0.011 -0.017 0.003
-0.001 -0.001 0.000 2.002 -0.000 -0.004 -0.005 -0.000 0.005 -0.001 0.005 0.004 -0.033 0.027 0.009 0.016
0.001 0.001 -0.000 -0.000 2.002 0.004 0.007 0.001 -0.001 0.008 -0.006 -0.009 0.022 -0.036 -0.018 -0.008
0.010 0.008 0.003 -0.004 0.004 0.024 0.018 0.011 -0.012 0.012 -0.029 -0.009 0.192 -0.070 -0.148 -0.051
0.008 0.013 0.001 -0.005 0.007 0.018 0.037 0.002 -0.013 0.025 -0.038 -0.012 0.257 -0.217 -0.072 -0.070
0.003 0.001 0.004 -0.000 0.001 0.011 0.002 0.013 0.001 0.010 -0.009 -0.003 0.107 0.049 -0.059 -0.024
-0.004 -0.005 -0.000 0.005 -0.001 -0.012 -0.013 0.001 0.011 -0.001 0.029 0.005 -0.071 0.089 0.086 0.023
0.004 0.007 0.001 -0.001 0.008 0.012 0.025 0.010 -0.001 0.029 -0.017 -0.009 0.242 -0.092 -0.018 -0.060
-0.010 -0.012 -0.001 0.005 -0.006 -0.029 -0.038 -0.009 0.029 -0.017 1.996 0.017 -0.131 0.130 0.134 0.126
-0.013 -0.015 -0.001 0.004 -0.009 -0.009 -0.012 -0.003 0.005 -0.009 0.017 0.005 -0.100 0.056 0.040 0.029
0.070 0.079 -0.001 -0.033 0.022 0.192 0.257 0.107 -0.071 0.242 -0.131 -0.100 2.489 -1.054 -0.837 -0.635
-0.032 -0.019 -0.011 0.027 -0.036 -0.070 -0.217 0.049 0.089 -0.092 0.130 0.056 -1.054 1.564 0.304 0.299
0.007 -0.032 -0.017 0.009 -0.018 -0.148 -0.072 -0.059 0.086 -0.018 0.134 0.040 -0.837 0.304 1.093 0.213
-0.036 -0.039 0.003 0.016 -0.008 -0.051 -0.070 -0.024 0.023 -0.060 0.126 0.029 -0.635 0.299 0.213 0.180
0.016 0.004 0.008 -0.012 0.019 0.026 0.047 -0.001 -0.022 0.024 -0.090 -0.017 0.296 -0.285 -0.120 -0.095
-0.010 0.016 0.008 -0.002 0.009 0.030 0.025 0.009 -0.020 0.009 -0.078 -0.013 0.211 -0.120 -0.195 -0.068
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 32.59780 -457.83735 223.59429 7.14486 -161.43192 247.04381
Hartree 1418.78307 810.13632 1681.57866 -46.89001 -88.78656 175.26490
E(xc) -346.72765 -346.55252 -347.48052 0.55055 -0.74150 0.59249
Local -2544.82147 -1396.92569 -2988.12696 67.58562 247.75422 -424.49349
n-local -12.86755 4.09957 0.47641 -4.20875 -4.19493 0.10062
augment 190.23102 188.04553 189.34327 0.07703 -0.11396 -0.57557
Kinetic 1218.13375 1160.13006 1210.89156 -36.53198 8.06127 -2.47176
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -32.5631570 -26.7962227 -17.6154224 -12.2726806 0.5466184 -4.5389990
in kB -15.4583561 -12.7206817 -8.3623794 -5.8260772 0.2594903 -2.1547500
external PRESSURE = -12.1804724 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.657E+02 -.235E+03 0.942E+02 -.667E+02 0.242E+03 -.965E+02 0.494E+00 -.603E+01 0.197E+01 -.206E-02 0.578E-02 -.837E-03
-.219E+02 0.456E+02 -.193E+02 0.229E+02 -.421E+02 0.220E+02 -.127E+01 -.523E+01 -.371E+01 -.795E-04 -.692E-03 0.313E-02
0.993E+01 0.187E+01 -.569E+01 -.116E+02 -.532E+01 0.764E+01 0.187E+01 0.383E+01 -.215E+01 0.178E-03 -.549E-04 -.318E-03
0.428E+01 0.153E+02 -.156E+02 -.424E+01 -.162E+02 0.180E+02 -.322E-01 0.834E+00 -.229E+01 0.115E-03 -.297E-06 -.171E-03
-.161E+00 -.258E+01 -.371E+01 -.668E+00 0.252E+01 0.285E+01 -.109E+00 -.314E-02 -.123E+00 0.847E-04 0.311E-04 0.463E-04
-.140E+02 0.245E+02 0.282E+02 0.171E+02 -.273E+02 -.330E+02 -.276E+01 0.262E+01 0.429E+01 0.135E-02 -.777E-03 -.399E-03
-.274E+01 -.488E+01 -.393E+01 0.278E+01 0.491E+01 0.372E+01 0.148E-01 0.315E-01 -.362E-01 -.453E-03 -.602E-03 0.392E-03
0.734E+01 0.221E+01 0.169E+02 -.750E+01 -.111E+01 -.191E+02 0.214E+00 -.107E+01 0.210E+01 0.330E-03 0.281E-03 -.597E-03
0.355E+02 -.112E+02 0.902E+01 -.416E+02 0.134E+02 -.104E+02 0.534E+01 -.175E+01 0.108E+01 -.151E-02 0.372E-03 -.478E-03
0.998E+01 0.508E+02 -.558E+01 -.894E+01 -.478E+02 0.518E+01 0.744E+00 0.195E+01 -.121E+00 -.624E-03 0.102E-02 -.190E-02
-.159E+02 0.205E+02 -.953E+01 0.181E+02 -.215E+02 0.115E+02 -.323E+01 0.151E+01 -.272E+01 0.592E-04 -.283E-03 -.276E-03
0.468E+01 0.991E+01 0.416E+01 -.461E+01 -.985E+01 -.405E+01 0.310E-01 -.154E-01 0.110E-01 -.135E-04 -.268E-03 -.177E-03
0.820E+01 0.107E+02 0.616E+01 -.130E+02 -.122E+02 -.715E+01 0.474E+01 0.146E+01 0.101E+01 -.114E-03 -.403E-03 -.762E-03
0.427E+01 0.107E+02 0.212E+01 -.418E+01 -.109E+02 -.222E+01 -.119E+00 0.238E+00 0.171E+00 0.187E-03 0.108E-03 -.380E-03
0.220E+01 0.108E+01 -.442E+01 -.350E+01 -.472E+01 0.525E+01 0.158E+01 0.435E+01 -.103E+01 -.235E-03 -.370E-03 -.460E-03
0.104E+02 0.630E+01 -.216E+01 -.121E+02 -.920E+01 0.354E+01 0.210E+01 0.368E+01 -.177E+01 -.940E-04 0.408E-03 -.388E-03
-.103E+01 -.377E+01 -.276E+00 0.103E+01 0.375E+01 0.268E+00 0.113E-02 0.992E-02 0.871E-02 -.448E-04 0.153E-03 0.106E-03
0.483E+01 -.810E+01 -.188E+01 -.454E+01 0.785E+01 0.172E+01 0.552E-01 -.287E-01 -.362E-01 0.141E-03 0.104E-03 0.624E-04
-.102E+02 -.308E+02 0.631E+01 0.115E+02 0.345E+02 -.723E+01 -.158E+01 -.426E+01 0.115E+01 -.177E-03 -.213E-03 -.309E-03
-.306E+02 -.105E+01 -.126E+01 0.355E+02 0.253E+01 0.220E+01 -.473E+01 -.144E+01 -.950E+00 -.478E-04 -.401E-03 -.664E-03
-.510E+02 -.817E+01 -.416E+02 0.556E+02 0.968E+01 0.451E+02 -.410E+01 -.201E+01 -.293E+01 0.406E-03 0.221E-03 0.495E-03
0.136E+02 0.759E+01 0.119E+02 -.159E+02 -.657E+01 -.137E+02 0.322E+01 -.152E+01 0.262E+01 0.650E-04 -.206E-03 -.400E-03
-.777E+01 -.239E+02 0.116E+02 0.944E+01 0.268E+02 -.131E+02 -.213E+01 -.367E+01 0.182E+01 -.581E-04 0.342E-03 -.261E-03
0.765E+01 0.166E+01 0.765E+01 -.691E+01 -.127E+01 -.668E+01 0.125E+00 0.664E-01 0.232E+00 0.324E-03 -.281E-03 -.363E-03
0.233E+01 -.104E+02 0.209E+01 -.262E+01 0.101E+02 -.179E+01 -.458E-01 -.135E-01 0.545E-01 0.704E-03 -.547E-03 -.126E-03
-.512E+01 -.290E+02 0.113E+02 0.679E+01 0.324E+02 -.133E+02 -.184E+01 -.385E+01 0.217E+01 0.145E-03 -.256E-04 -.316E-03
0.181E+01 0.177E+02 0.405E+01 -.163E+01 -.159E+02 -.333E+01 0.248E-01 0.202E+00 0.716E-01 0.577E-04 0.215E-03 0.114E-03
0.913E+00 -.261E+01 0.906E+00 -.893E-01 0.269E+01 -.783E-01 0.102E+00 0.148E-01 0.106E+00 -.668E-04 0.166E-03 -.103E-03
0.112E+02 0.153E+03 -.270E+02 -.147E+02 -.162E+03 0.281E+02 0.287E+01 0.782E+01 -.946E+00 -.670E-02 -.857E-03 -.109E-01
0.928E+02 0.430E+02 -.141E+02 -.995E+02 -.464E+02 0.145E+02 0.154E+02 0.764E+01 -.682E+00 -.209E-03 0.323E-03 0.714E-03
-.489E+02 -.652E+02 -.281E+01 0.552E+02 0.692E+02 0.255E+01 -.147E+02 -.848E+01 0.622E+00 0.794E-03 0.152E-02 0.940E-03
0.330E+02 0.246E+02 0.479E+02 -.330E+02 -.243E+02 -.485E+02 -.822E-01 -.283E+00 0.561E+00 0.149E-02 -.472E-03 0.166E-02
0.180E+02 0.187E+02 -.241E+02 -.266E+02 -.111E+02 0.379E+02 0.825E+01 -.724E+01 -.132E+02 0.347E-02 -.188E-03 0.404E-02
-.901E+02 -.160E+03 0.138E+02 0.979E+02 0.180E+03 -.152E+02 -.905E+01 -.230E+02 0.154E+01 -.470E-02 -.395E-02 -.525E-02
0.314E+02 -.178E+01 -.771E+00 -.334E+02 0.109E+01 -.188E+01 0.352E+01 0.790E+00 0.411E+01 -.893E-03 -.643E-03 -.163E-02
-.507E+02 0.139E+03 -.796E+02 0.456E+02 -.146E+03 0.765E+02 0.495E+01 0.726E+01 0.327E+01 -.135E-03 0.546E-04 0.102E-02
-.169E+02 0.150E+02 -.282E+01 0.334E+02 -.216E+02 0.759E+01 -.153E+02 0.614E+01 -.457E+01 0.146E-03 -.612E-03 -.585E-03
-.190E+02 0.213E+01 -.142E+02 0.220E+02 -.198E+01 0.156E+02 -.499E+01 -.197E+00 -.265E+01 -.190E-03 -.118E-02 0.534E-03
0.141E+02 -.989E+01 0.879E+01 -.125E+02 0.101E+02 -.653E+01 -.241E+01 -.489E+00 -.356E+01 0.188E-02 -.745E-03 -.131E-02
0.462E+01 0.759E+01 0.781E+01 -.464E+01 -.754E+01 -.789E+01 0.450E-01 -.719E-01 0.125E+00 -.511E-03 0.368E-03 -.160E-03
-----------------------------------------------------------------------------------------------
0.128E+02 0.202E+02 0.144E+02 0.355E-13 0.870E-13 -.373E-13 -.128E+02 -.202E+02 -.144E+02 -.698E-02 -.231E-02 -.163E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.73600 7.41664 7.85737 -0.485250 0.141924 -0.368047
-9.08385 -0.40621 23.89595 -0.262555 -1.739890 -0.965967
3.38570 4.90331 3.57512 0.175277 0.385164 -0.198752
2.43877 13.30168 3.60686 -0.001358 -0.050410 0.036855
0.71315 9.48067 8.17417 -0.937906 -0.060153 -0.977124
2.47253 0.82608 9.74886 0.347035 -0.199529 -0.513665
7.21423 4.83665 12.32860 0.048710 0.060742 -0.241310
2.35645 14.03817 1.92046 0.048658 0.033913 -0.117966
11.23769 3.71013 3.68319 -0.742091 0.379467 -0.337535
5.36533 15.17705 0.69409 1.781387 4.942301 -0.525508
5.61773 14.37610 4.80117 -1.003829 0.434214 -0.801369
-0.27897 15.49495 7.42057 0.097978 0.043542 0.113432
6.49573 1.63450 4.04940 -0.012828 0.013098 0.016227
2.42193 13.62313 2.74456 -0.029986 0.046066 0.062472
6.44113 5.07619 1.49216 0.274222 0.715558 -0.205500
12.38385 5.83184 1.78474 0.457853 0.781393 -0.386187
7.08750 9.24371 14.65363 0.000201 -0.008985 0.000976
1.16454 4.60922 6.21463 0.347374 -0.282138 -0.191994
6.70120 5.78439 1.31173 -0.260844 -0.602706 0.228809
7.19978 1.84949 4.19562 0.113278 0.038005 -0.002592
9.30963 6.25074 9.42500 0.535147 -0.501103 0.519721
5.04005 14.64732 4.32374 0.950808 -0.496120 0.804845
12.74358 6.45693 1.47956 -0.458888 -0.774130 0.383804
14.62413 3.32744 0.22165 0.859248 0.459169 1.204669
1.77503 4.67303 14.08475 -0.335061 -0.298733 0.349256
3.68287 5.52176 3.22788 -0.165547 -0.403013 0.208878
5.67195 12.42796 8.01309 0.210275 2.008870 0.784834
13.95137 9.36897 6.33324 0.925890 0.087533 0.933694
5.87681 1.52049 0.59379 -0.690880 -1.834485 0.131668
13.11648 -12.22580 -19.83195 8.724488 4.304786 -0.367980
-0.19251 18.60724 40.09785 -8.516068 -4.502798 0.362482
49.44535 -43.56614 28.43463 -0.156390 -0.021830 -0.058767
1.93667 1.33248 10.58696 -0.374602 0.385854 0.624865
6.31743 2.66292 0.50421 -1.196877 -3.148251 0.187312
3.87256 2.74279 5.17774 1.594663 0.099620 1.457185
8.47445 5.83631 8.83468 -0.157070 0.238658 0.092978
12.26830 3.36403 3.90002 1.153135 -0.376964 0.213126
36.14861 2.58919 -8.28007 -2.051147 -0.046349 -1.197183
15.63594 3.78454 17.54473 -0.826149 -0.228812 -1.305231
-47.02748 56.78488 -12.27787 0.019700 -0.023482 0.044587
-----------------------------------------------------------------------------------
total drift: 0.006633 -0.004196 -0.004873
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -97.0643478344 eV
energy without entropy= -96.5439954815 energy(sigma->0) = -96.89089705
d Force = 0.7847507E+03[-0.202E+02, 0.159E+04] d Energy = 0.3582763E+00 0.784E+03
d Force = 0.2379781E+04[ 0.532E+03, 0.423E+04] d Ewald = 0.3511467E+03 0.203E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.130E+02 g(Stress)= 0.000E+00
retain information from N= 2 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 0.4808
eigenvalue spectrum of G is 0.0032 0.9583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 1) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.2735874E+01 (-0.1652745E+03)
number of electron 98.0000005 magnetization
augmentation part 9.2090857 magnetization
free energy = -0.998002190615E+02 energy without entropy= -0.993055889604E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 2) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.3179902E+02 (-0.1373378E+02)
number of electron 98.0000005 magnetization
augmentation part 8.4107742 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5023
0.5023
free energy = -0.131599237769E+03 energy without entropy= -0.131518602208E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 3) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1704483E+00 (-0.1024836E+02)
number of electron 98.0000008 magnetization
augmentation part 9.9636899 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4610
0.7095 0.2125
free energy = -0.131769686048E+03 energy without entropy= -0.131750760321E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 4) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.9433941E+01 (-0.8130799E+01)
number of electron 98.0000006 magnetization
augmentation part 9.1016058 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3617
0.6951 0.1950 0.1950
free energy = -0.122335744951E+03 energy without entropy= -0.122260740964E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 5) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.6127256E+01 (-0.7483273E+01)
number of electron 98.0000011 magnetization
augmentation part 9.3708591 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3120
0.6605 0.2380 0.2380 0.1113
free energy = -0.116208488551E+03 energy without entropy= -0.116209899289E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 6) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.5155862E+01 (-0.8145745E+00)
number of electron 98.0000007 magnetization
augmentation part 9.4766653 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2870
0.6223 0.2874 0.2874 0.1191 0.1191
free energy = -0.111052626647E+03 energy without entropy= -0.110862226090E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 7) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1311681E+01 (-0.6317202E+00)
number of electron 98.0000003 magnetization
augmentation part 9.1067600 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2874
0.5220 0.4174 0.4174 0.1810 0.0934 0.0934
free energy = -0.109740945420E+03 energy without entropy= -0.109423859547E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 8) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.8815132E+00 (-0.6511239E+00)
number of electron 98.0000010 magnetization
augmentation part 9.5099865 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2994
0.6392 0.6392 0.3260 0.1617 0.1617 0.0841 0.0841
free energy = -0.108859432196E+03 energy without entropy= -0.108575699342E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 9) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.4782999E-01 (-0.8050962E+00)
number of electron 98.0000013 magnetization
augmentation part 8.5883131 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3012
0.7587 0.7587 0.2194 0.2194 0.1803 0.1063 0.1063 0.0605
free energy = -0.108907262181E+03 energy without entropy= -0.108540425180E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 10) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.4047147E+00 (-0.3545047E+00)
number of electron 98.0000004 magnetization
augmentation part 9.0008963 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3188
0.9178 0.9178 0.2582 0.2582 0.1519 0.1519 0.0891 0.0800 0.0445
free energy = -0.108502547487E+03 energy without entropy= -0.108155296378E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 11) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.7415237E-01 (-0.3831479E+00)
number of electron 98.0000010 magnetization
augmentation part 8.3052143 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3067
0.9695 0.9695 0.2704 0.2704 0.1480 0.1480 0.1024 0.0742 0.0742 0.0404
free energy = -0.108576699853E+03 energy without entropy= -0.108223532668E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 12) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1094826E+01 (-0.3289715E+00)
number of electron 98.0000001 magnetization
augmentation part 8.9153016 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2972
0.9911 0.9911 0.2772 0.2772 0.1823 0.1823 0.1071 0.0877 0.0877 0.0467
0.0387
free energy = -0.107481874179E+03 energy without entropy= -0.107209133008E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 13) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.4155842E+00 (-0.9967896E-01)
number of electron 98.0000001 magnetization
augmentation part 9.0224209 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3407
1.1893 1.1893 0.4605 0.2782 0.2782 0.1721 0.1721 0.0926 0.0926 0.0773
0.0472 0.0391
free energy = -0.107066289971E+03 energy without entropy= -0.106605533116E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 14) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.3981502E+00 (-0.3391136E+00)
number of electron 98.0000002 magnetization
augmentation part 9.2542806 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3531
1.3147 1.3147 0.5771 0.2572 0.2572 0.1862 0.1862 0.1535 0.0920 0.0920
0.0731 0.0483 0.0386
free energy = -0.107464440132E+03 energy without entropy= -0.107149313180E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 15) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.6520352E+00 (-0.1730033E+00)
number of electron 98.0000006 magnetization
augmentation part 9.3960813 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3594
1.3961 1.3961 0.5934 0.3339 0.2737 0.2737 0.1635 0.1635 0.0994 0.0901
0.0901 0.0706 0.0483 0.0386
free energy = -0.108116475320E+03 energy without entropy= -0.108051757906E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 16) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.8551594E+00 (-0.1759266E+00)
number of electron 98.0000002 magnetization
augmentation part 9.3138080 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3567
1.4433 1.4433 0.6181 0.3485 0.2751 0.2751 0.1925 0.1925 0.1406 0.0886
0.0886 0.0891 0.0678 0.0485 0.0385
free energy = -0.107261315927E+03 energy without entropy= -0.106878870638E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 17) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.3816454E+00 (-0.2581371E+00)
number of electron 98.0000004 magnetization
augmentation part 9.3714044 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3538
1.4586 1.4586 0.5599 0.5599 0.2818 0.2818 0.2359 0.1694 0.1694 0.0891
0.0891 0.0928 0.0695 0.0385 0.0484 0.0583
free energy = -0.107642961278E+03 energy without entropy= -0.107483658986E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 18) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.4465514E+00 (-0.7930842E-01)
number of electron 98.0000002 magnetization
augmentation part 9.2836205 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3513
1.4792 1.4792 0.6262 0.6262 0.2818 0.2818 0.2897 0.1641 0.1641 0.1096
0.0893 0.0893 0.0853 0.0694 0.0385 0.0491 0.0491
free energy = -0.107196409889E+03 energy without entropy= -0.106748485031E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 19) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.5661841E-01 (-0.6838162E-01)
number of electron 98.0000002 magnetization
augmentation part 9.2933687 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3559
1.4925 1.4925 0.7418 0.7418 0.2825 0.2825 0.3084 0.1838 0.1838 0.1291
0.1053 0.0889 0.0889 0.0799 0.0695 0.0385 0.0484 0.0484
free energy = -0.107139791480E+03 energy without entropy= -0.106711845196E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 20) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.7942379E-01 (-0.4715955E-01)
number of electron 98.0000002 magnetization
augmentation part 9.1951263 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3565
1.5122 1.5122 0.8217 0.8217 0.3289 0.2818 0.2818 0.2027 0.2027 0.1441
0.1252 0.0894 0.0894 0.0886 0.0695 0.0673 0.0385 0.0477 0.0477
free energy = -0.107060367687E+03 energy without entropy= -0.106564938624E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 21) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.4761189E-01 (-0.1506811E-01)
number of electron 98.0000004 magnetization
augmentation part 9.1024555 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3615
1.6801 1.4179 0.8114 0.8114 0.3711 0.3711 0.2810 0.2810 0.2006 0.2006
0.1430 0.1230 0.0894 0.0894 0.0865 0.0688 0.0688 0.0385 0.0481 0.0481
free energy = -0.107012755796E+03 energy without entropy= -0.106509494457E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 22) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1575465E-01 (-0.6730828E-02)
number of electron 98.0000003 magnetization
augmentation part 9.1738160 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3626
1.7331 1.3846 0.8647 0.8647 0.3991 0.3991 0.2817 0.2817 0.2285 0.1903
0.1903 0.1361 0.1238 0.0893 0.0893 0.0869 0.0685 0.0685 0.0385 0.0480
0.0480
free energy = -0.107028510445E+03 energy without entropy= -0.106537400405E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 23) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.8793975E-02 (-0.3112003E-02)
number of electron 98.0000003 magnetization
augmentation part 9.1291442 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3605
1.7384 1.3840 0.8700 0.8700 0.4843 0.4843 0.2820 0.2820 0.2753 0.1932
0.1932 0.1406 0.1222 0.0893 0.0893 0.0870 0.0735 0.0687 0.0687 0.0385
0.0481 0.0481
free energy = -0.107019716470E+03 energy without entropy= -0.106496226138E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 24) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.8470277E-03 (-0.5939021E-03)
number of electron 98.0000003 magnetization
augmentation part 9.1352893 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3709
1.7703 1.3568 0.8904 0.8904 0.6733 0.6733 0.2816 0.2816 0.3044 0.1964
0.1964 0.1453 0.1257 0.1257 0.0893 0.0893 0.0875 0.0825 0.0684 0.0684
0.0385 0.0480 0.0480
free energy = -0.107018869442E+03 energy without entropy= -0.106498686587E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 25) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.3483354E-03 (-0.2423034E-02)
number of electron 98.0000004 magnetization
augmentation part 9.0867777 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4105
1.7941 1.3415 1.3415 1.3237 0.6901 0.6901 0.3556 0.3556 0.2814 0.2814
0.1954 0.1954 0.1465 0.1255 0.1255 0.0893 0.0893 0.0869 0.0720 0.0686
0.0684 0.0385 0.0480 0.0480
free energy = -0.107018521107E+03 energy without entropy= -0.106474505255E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 26) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1982768E-01 (-0.4399006E-02)
number of electron 98.0000005 magnetization
augmentation part 9.0524678 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4116
1.8342 1.4636 1.4636 1.2702 0.6775 0.6775 0.3902 0.3902 0.2817 0.2817
0.1946 0.1946 0.1656 0.1506 0.1225 0.1225 0.0893 0.0893 0.0868 0.0730
0.0684 0.0684 0.0385 0.0480 0.0480
free energy = -0.107038348790E+03 energy without entropy= -0.106458817480E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 27) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.3186223E-01 (-0.9037087E-02)
number of electron 98.0000004 magnetization
augmentation part 9.1018248 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4276
1.9766 1.4778 1.4778 1.2111 0.8112 0.8112 0.4368 0.4368 0.2817 0.2817
0.2990 0.2159 0.1976 0.1976 0.1465 0.1238 0.1238 0.0893 0.0893 0.0868
0.0728 0.0684 0.0684 0.0385 0.0480 0.0480
free energy = -0.107006486558E+03 energy without entropy= -0.106463623634E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 28) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1514304E-03 (-0.2647283E-02)
number of electron 98.0000004 magnetization
augmentation part 9.0969107 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4186
1.9789 1.4726 1.4726 1.2130 0.8167 0.8167 0.4266 0.4266 0.2817 0.2817
0.2679 0.2679 0.1967 0.1967 0.1822 0.1469 0.1236 0.1236 0.0893 0.0893
0.0868 0.0385 0.0728 0.0684 0.0684 0.0480 0.0480
free energy = -0.107006335127E+03 energy without entropy= -0.106463520962E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 29) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2647711E-02 (-0.1663604E-03)
number of electron 98.0000005 magnetization
augmentation part 9.0851794 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4883
2.0174 1.8195 1.8195 1.1794 1.1121 1.1121 0.6303 0.6303 0.4250 0.4250
0.2817 0.2817 0.3338 0.1972 0.1972 0.2050 0.1466 0.1237 0.1237 0.0893
0.0893 0.0868 0.0728 0.0684 0.0684 0.0385 0.0480 0.0480
free energy = -0.107008982838E+03 energy without entropy= -0.106457551409E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 30) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.1238487E-02 (-0.1226955E-03)
number of electron 98.0000005 magnetization
augmentation part 9.0826641 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4982
2.3697 1.6594 1.6594 1.2309 1.2309 1.0342 0.7233 0.7233 0.4610 0.4610
0.2817 0.2817 0.3730 0.3531 0.1973 0.1973 0.2064 0.1466 0.1237 0.1237
0.0893 0.0893 0.0868 0.0728 0.0684 0.0684 0.0385 0.0480 0.0480
free energy = -0.107010221325E+03 energy without entropy= -0.106461904352E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 31) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1529821E-03 (-0.4079230E-03)
number of electron 98.0000005 magnetization
augmentation part 9.0964770 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4992
2.4906 1.6085 1.6085 1.2768 1.2768 0.9722 0.7491 0.7491 0.4418 0.4418
0.4291 0.4291 0.2817 0.2817 0.3346 0.1973 0.1973 0.2060 0.1466 0.1237
0.1237 0.0893 0.0893 0.0868 0.0385 0.0728 0.0684 0.0684 0.0480 0.0480
free energy = -0.107010068343E+03 energy without entropy= -0.106467798591E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 32) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.3940698E-03 (-0.1220777E-03)
number of electron 98.0000005 magnetization
augmentation part 9.0945176 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5220
2.6658 1.5718 1.5718 1.4680 1.4680 0.9488 0.8232 0.8232 0.5353 0.5353
0.4327 0.4327 0.4005 0.2817 0.2817 0.3365 0.1973 0.1973 0.2061 0.1466
0.1237 0.1237 0.0893 0.0893 0.0868 0.0728 0.0684 0.0684 0.0385 0.0480
0.0480
free energy = -0.107010462413E+03 energy without entropy= -0.106469146728E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 33) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.4901772E-03 (-0.2865460E-03)
number of electron 98.0000005 magnetization
augmentation part 9.0739037 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5261
2.7010 1.5569 1.5569 1.5927 1.5927 0.9154 0.8660 0.8660 0.5006 0.5006
0.4512 0.4512 0.2817 0.2817 0.3754 0.3754 0.3652 0.1973 0.1973 0.2061
0.1466 0.1237 0.1237 0.0893 0.0893 0.0868 0.0385 0.0728 0.0684 0.0684
0.0480 0.0480
free energy = -0.107009972236E+03 energy without entropy= -0.106455485073E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 34) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.8033736E-03 (-0.1777736E-04)
number of electron 98.0000005 magnetization
augmentation part 9.0752838 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5432
2.7252 1.8029 1.8029 1.3514 1.3514 0.9616 0.9616 0.8622 0.8622 0.5125
0.5125 0.5019 0.4523 0.4523 0.2817 0.2817 0.3387 0.3056 0.1973 0.1973
0.2061 0.1466 0.1237 0.1237 0.0893 0.0893 0.0868 0.0385 0.0728 0.0684
0.0684 0.0480 0.0480
free energy = -0.107010775609E+03 energy without entropy= -0.106455631618E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 35) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.2753890E-04 (-0.3396421E-04)
number of electron 98.0000005 magnetization
augmentation part 9.0818016 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5617
2.8452 1.8247 1.8247 1.4466 1.4466 1.0873 1.0873 0.8479 0.8479 0.5622
0.5622 0.5260 0.5260 0.4200 0.4200 0.2817 0.2817 0.3394 0.3170 0.1973
0.1973 0.2061 0.1466 0.1237 0.1237 0.0893 0.0893 0.0868 0.0385 0.0728
0.0684 0.0684 0.0480 0.0480
free energy = -0.107010748070E+03 energy without entropy= -0.106458364371E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 36) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.2023534E-03 (-0.4825219E-05)
number of electron 98.0000005 magnetization
augmentation part 9.0812463 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5994
3.5257 2.2061 1.4752 1.4752 1.4283 1.3097 1.3097 0.8182 0.8182 0.6731
0.6731 0.5392 0.5392 0.5084 0.4300 0.4300 0.2817 0.2817 0.3400 0.3111
0.1973 0.1973 0.2061 0.1466 0.1237 0.1237 0.0893 0.0893 0.0868 0.0385
0.0728 0.0684 0.0684 0.0480 0.0480
free energy = -0.107010950424E+03 energy without entropy= -0.106457448999E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 37) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.2481151E-03 (-0.5199939E-04)
number of electron 98.0000005 magnetization
augmentation part 9.0741016 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6182
3.7099 2.4516 1.5494 1.4545 1.4545 1.1302 1.1302 1.0755 1.0755 0.7375
0.7375 0.5417 0.5417 0.5115 0.5115 0.4118 0.4118 0.2817 0.2817 0.3376
0.3130 0.1973 0.1973 0.2061 0.1466 0.1237 0.1237 0.0893 0.0893 0.0868
0.0385 0.0728 0.0684 0.0684 0.0480 0.0480
free energy = -0.107011198539E+03 energy without entropy= -0.106452752318E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 38) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) : 0.2244731E-03 (-0.1075756E-04)
number of electron 98.0000005 magnetization
augmentation part 9.0770054 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6468
3.5658 3.0017 1.9866 1.5018 1.5018 1.3326 1.3326 1.0680 0.8290 0.7620
0.7620 0.5671 0.5671 0.5212 0.5212 0.4631 0.4140 0.4140 0.2817 0.2817
0.3378 0.3132 0.1973 0.1973 0.2061 0.1466 0.1237 0.1237 0.0893 0.0893
0.0868 0.0385 0.0728 0.0684 0.0684 0.0480 0.0480
free energy = -0.107010974066E+03 energy without entropy= -0.106454930753E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 39) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) :-0.7477217E-04 (-0.1437791E-04)
number of electron 98.0000005 magnetization
augmentation part 9.0807804 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6737
4.3253 2.8633 2.2099 1.5440 1.5440 1.3420 1.3420 1.0085 0.8663 0.8663
0.6745 0.6745 0.5863 0.5863 0.5289 0.5289 0.4559 0.4176 0.4176 0.2817
0.2817 0.3383 0.3132 0.1973 0.1973 0.2061 0.1466 0.1237 0.1237 0.0893
0.0893 0.0868 0.0385 0.0728 0.0684 0.0684 0.0480 0.0480
free energy = -0.107011048838E+03 energy without entropy= -0.106457906985E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 40) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.1209448E-03 (-0.1950187E-05)
number of electron 98.0000005 magnetization
augmentation part 9.0812122 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6973
5.0149 2.4020 2.4020 1.5386 1.5386 1.4395 1.4395 0.9757 0.9757 0.7955
0.7955 0.7695 0.7695 0.5855 0.5855 0.5410 0.5410 0.4340 0.4169 0.4169
0.2817 0.2817 0.3381 0.3132 0.1973 0.1973 0.2061 0.1466 0.1237 0.1237
0.0893 0.0893 0.0868 0.0385 0.0728 0.0684 0.0684 0.0480 0.0480
free energy = -0.107011169783E+03 energy without entropy= -0.106458522752E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 41) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.9296869E-05 (-0.1049505E-05)
number of electron 98.0000005 magnetization
augmentation part 9.0812122 magnetization
free energy = -0.107011179080E+03 energy without entropy= -0.106457838343E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201 0.7089 0.6991
(the norm of the test charge is 1.0000)
1-111.8405 2 -79.7580 3 -41.1798 4 -42.4360 5 -41.9167
6 -42.3802 7 -41.3529 8 -42.4248 9 -42.3863 10 -44.8838
11 -41.9950 12 -40.9244 13 -41.3633 14 -42.7319 15 -40.7888
16 -41.6270 17 -40.9508 18 -41.0278 19 -40.7770 20 -41.3293
21 -42.2748 22 -42.0086 23 -41.6223 24 -41.1383 25 -41.3686
26 -41.1770 27 -42.0521 28 -41.8768 29 -74.6569 30 -75.6228
31 -75.6332 32 -74.4846 33 -61.7418 34 -59.2698 35 -62.0484
36 -59.4179 37 -61.6201 38 -62.2251 39 -62.5598 40 -62.2558
E-fermi : -5.3421 XC(G=0): -2.3904 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -29.5873 2.00000
2 -26.3727 2.00000
3 -26.3509 2.00000
4 -26.2078 2.00000
5 -26.1678 2.00000
6 -26.0662 2.00000
7 -23.4920 2.00000
8 -20.3969 2.00000
9 -16.9012 2.00000
10 -15.6829 2.00000
11 -15.5441 2.00000
12 -15.4737 2.00000
13 -15.4337 2.00000
14 -14.0768 2.00000
15 -13.8008 2.00000
16 -13.7284 2.00000
17 -12.8628 2.00000
18 -12.4470 2.00000
19 -12.0831 2.00000
20 -12.0714 2.00000
21 -11.6848 2.00000
22 -10.8205 2.00000
23 -10.6389 2.00000
24 -10.1860 2.00000
25 -9.9217 2.00000
26 -9.8664 2.00000
27 -9.4625 2.00000
28 -9.3434 2.00000
29 -9.1816 2.00000
30 -9.0766 2.00000
31 -7.6181 2.00000
32 -7.5227 2.00000
33 -7.4515 2.00000
34 -6.9053 2.00000
35 -6.8399 2.00000
36 -6.5547 2.00000
37 -6.3372 2.00000
38 -5.8259 2.00330
39 -5.5577 2.06288
40 -5.5335 2.04013
41 -5.5091 1.99677
42 -5.4682 1.86626
43 -5.4484 1.77347
44 -5.4194 1.60300
45 -5.4031 1.49047
46 -5.3962 1.43975
47 -5.3529 1.09125
48 -5.3517 1.08049
49 -5.3329 0.92221
50 -5.3235 0.84280
51 -5.3130 0.75645
52 -5.3058 0.69807
53 -5.2980 0.63621
54 -5.2912 0.58386
55 -5.2870 0.55267
56 -5.2441 0.27080
57 -5.2241 0.16895
58 -5.2164 0.13505
59 -5.2053 0.09137
60 -5.1626 -0.02205
61 -5.1335 -0.05813
62 -4.9427 -0.01614
63 -4.9139 -0.00988
64 -4.6709 -0.00002
65 -4.5743 -0.00000
66 -4.5278 -0.00000
67 -4.0030 -0.00000
68 -3.2449 -0.00000
69 -3.0643 -0.00000
70 -2.4940 -0.00000
71 -0.7405 -0.00000
72 -0.4525 -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
-25.751 0.008 0.093 -0.083 -0.002 7.957 -0.004 -0.044
0.008 -25.692 -0.051 -0.076 0.086 -0.004 7.928 0.025
0.093 -0.051 -25.727 0.009 0.053 -0.044 0.025 7.945
-0.083 -0.076 0.009 -25.781 0.016 0.040 0.036 -0.004
-0.002 0.086 0.053 0.016 -25.746 0.001 -0.041 -0.026
7.957 -0.004 -0.044 0.040 0.001 2.240 0.003 0.017
-0.004 7.928 0.025 0.036 -0.041 0.003 2.251 -0.009
-0.044 0.025 7.945 -0.004 -0.026 0.017 -0.009 2.244
0.040 0.036 -0.004 7.971 -0.007 -0.016 -0.015 0.002
0.001 -0.041 -0.026 -0.007 7.954 0.000 0.016 0.009
-0.004 -0.004 -0.000 0.002 -0.002 0.015 0.017 -0.001
0.015 0.017 -0.000 -0.004 0.009 -0.027 -0.030 0.003
-0.002 -0.001 0.001 -0.000 0.001 0.007 0.008 0.005
-0.000 -0.001 -0.002 -0.002 -0.000 -0.001 -0.010 0.007
-0.001 -0.000 0.001 -0.001 -0.002 -0.010 -0.001 -0.003
-0.003 -0.002 0.001 -0.000 0.003 0.011 0.013 0.009
-0.000 -0.002 -0.003 -0.003 -0.000 -0.002 -0.017 0.011
-0.002 -0.000 0.002 -0.002 -0.004 -0.017 -0.002 -0.005
total augmentation occupancy for first ion, spin component: 1
2.003 0.002 0.000 -0.001 0.001 0.010 0.008 0.003 -0.004 0.004 -0.010 -0.013 0.072 -0.033 0.008 -0.037
0.002 2.003 0.000 -0.001 0.001 0.008 0.014 0.001 -0.005 0.007 -0.012 -0.015 0.081 -0.020 -0.034 -0.040
0.000 0.000 2.001 0.000 -0.000 0.003 0.001 0.004 -0.000 0.001 -0.001 -0.000 -0.003 -0.011 -0.017 0.004
-0.001 -0.001 0.000 2.002 -0.000 -0.004 -0.005 -0.000 0.006 -0.001 0.006 0.004 -0.034 0.028 0.010 0.016
0.001 0.001 -0.000 -0.000 2.002 0.004 0.007 0.001 -0.001 0.008 -0.006 -0.009 0.021 -0.036 -0.018 -0.007
0.010 0.008 0.003 -0.004 0.004 0.024 0.019 0.011 -0.012 0.012 -0.030 -0.009 0.196 -0.072 -0.151 -0.052
0.008 0.014 0.001 -0.005 0.007 0.019 0.039 0.002 -0.013 0.026 -0.040 -0.012 0.266 -0.225 -0.076 -0.074
0.003 0.001 0.004 -0.000 0.001 0.011 0.002 0.014 0.001 0.010 -0.009 -0.003 0.107 0.052 -0.059 -0.024
-0.004 -0.005 -0.000 0.006 -0.001 -0.012 -0.013 0.001 0.011 -0.001 0.030 0.005 -0.075 0.092 0.088 0.024
0.004 0.007 0.001 -0.001 0.008 0.012 0.026 0.010 -0.001 0.030 -0.018 -0.009 0.247 -0.095 -0.019 -0.062
-0.010 -0.012 -0.001 0.006 -0.006 -0.030 -0.040 -0.009 0.030 -0.018 1.996 0.018 -0.137 0.138 0.141 0.129
-0.013 -0.015 -0.000 0.004 -0.009 -0.009 -0.012 -0.003 0.005 -0.009 0.018 0.005 -0.102 0.058 0.041 0.030
0.072 0.081 -0.003 -0.034 0.021 0.196 0.266 0.107 -0.075 0.247 -0.137 -0.102 2.529 -1.082 -0.851 -0.651
-0.033 -0.020 -0.011 0.028 -0.036 -0.072 -0.225 0.052 0.092 -0.095 0.138 0.058 -1.082 1.611 0.321 0.311
0.008 -0.034 -0.017 0.010 -0.018 -0.151 -0.076 -0.059 0.088 -0.019 0.141 0.041 -0.851 0.321 1.108 0.218
-0.037 -0.040 0.004 0.016 -0.007 -0.052 -0.074 -0.024 0.024 -0.062 0.129 0.030 -0.651 0.311 0.218 0.185
0.016 0.004 0.008 -0.013 0.019 0.027 0.050 -0.001 -0.022 0.025 -0.094 -0.018 0.308 -0.297 -0.123 -0.099
-0.011 0.016 0.008 -0.002 0.009 0.031 0.026 0.009 -0.020 0.010 -0.081 -0.013 0.216 -0.122 -0.198 -0.070
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 199.65084 -410.13792 231.18050 76.53011 -169.07228 256.68118
Hartree 1488.03197 861.06615 1757.07979 -63.75933 -85.68435 186.57088
E(xc) -353.51048 -353.77303 -354.64428 0.76121 -0.69287 0.63626
Local -2742.08015 -1479.78260 -3088.53083 45.30094 245.66508 -448.75167
n-local -33.31224 -10.83908 -12.55529 -9.29070 -4.14245 -0.14095
augment 189.93940 188.54257 190.62360 -0.58973 0.10725 -0.49059
Kinetic 1251.17470 1191.57938 1246.58848 -34.07587 9.00333 -1.09963
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 12.0019101 -1.2366651 -18.1501489 14.8766338 -4.8162928 -6.5945186
in kB 5.6975373 -0.5870687 -8.6162243 7.0622239 -2.2863867 -3.1305446
external PRESSURE = -1.1685852 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.656E+02 -.234E+03 0.948E+02 -.665E+02 0.241E+03 -.973E+02 0.446E+00 -.615E+01 0.203E+01 -.853E-02 0.123E-01 -.367E-02
-.223E+02 0.429E+02 -.204E+02 0.235E+02 -.380E+02 0.235E+02 -.145E+01 -.718E+01 -.421E+01 -.313E-02 0.169E-02 0.257E-02
0.105E+02 0.290E+01 -.615E+01 -.131E+02 -.810E+01 0.909E+01 0.212E+01 0.435E+01 -.245E+01 0.342E-03 -.494E-03 -.427E-03
0.430E+01 0.154E+02 -.156E+02 -.426E+01 -.162E+02 0.178E+02 -.373E-01 0.846E+00 -.229E+01 0.331E-03 0.234E-03 -.407E-03
-.569E+00 -.253E+01 -.403E+01 -.391E+00 0.247E+01 0.303E+01 -.143E+00 -.695E-02 -.155E+00 0.402E-03 0.385E-04 0.757E-03
-.130E+02 0.229E+02 0.263E+02 0.149E+02 -.245E+02 -.290E+02 -.228E+01 0.215E+01 0.359E+01 0.245E-03 0.777E-03 0.233E-02
-.266E+01 -.464E+01 -.422E+01 0.269E+01 0.468E+01 0.401E+01 0.184E-01 0.338E-01 -.420E-01 -.710E-03 -.127E-02 0.562E-03
0.728E+01 0.243E+01 0.168E+02 -.744E+01 -.140E+01 -.188E+02 0.191E+00 -.104E+01 0.206E+01 0.476E-03 0.417E-03 -.953E-03
0.320E+02 -.103E+02 0.851E+01 -.346E+02 0.113E+02 -.922E+01 0.407E+01 -.135E+01 0.845E+00 -.388E-02 0.964E-03 -.127E-02
0.175E+02 0.705E+02 -.732E+01 -.183E+02 -.725E+02 0.734E+01 0.203E+01 0.520E+01 -.307E+00 -.112E-02 0.120E-02 -.254E-02
-.177E+02 0.215E+02 -.111E+02 0.249E+02 -.249E+02 0.172E+02 -.460E+01 0.214E+01 -.386E+01 -.170E-03 0.112E-03 -.489E-04
0.471E+01 0.103E+02 0.455E+01 -.462E+01 -.103E+02 -.444E+01 0.260E-01 0.138E-02 0.268E-01 0.542E-03 -.952E-04 0.714E-03
0.762E+01 0.105E+02 0.626E+01 -.121E+02 -.119E+02 -.719E+01 0.467E+01 0.143E+01 0.980E+00 -.602E-03 -.484E-03 -.406E-03
0.440E+01 0.106E+02 0.216E+01 -.433E+01 -.107E+02 -.235E+01 -.102E+00 0.190E+00 0.210E+00 0.348E-03 0.270E-03 -.645E-03
0.256E+01 0.353E+01 -.391E+01 -.505E+01 -.105E+02 0.552E+01 0.190E+01 0.531E+01 -.123E+01 -.529E-03 -.875E-03 -.645E-03
0.115E+02 0.786E+01 -.309E+01 -.154E+02 -.147E+02 0.637E+01 0.272E+01 0.477E+01 -.230E+01 0.176E-03 0.601E-03 -.124E-02
-.103E+01 -.363E+01 -.276E+00 0.103E+01 0.361E+01 0.269E+00 0.220E-02 0.111E-01 0.745E-02 -.777E-04 0.294E-03 -.975E-05
0.469E+01 -.811E+01 -.184E+01 -.441E+01 0.788E+01 0.171E+01 0.442E-01 -.243E-01 -.224E-01 0.658E-03 -.212E-03 0.487E-03
-.106E+02 -.318E+02 0.675E+01 0.131E+02 0.387E+02 -.847E+01 -.190E+01 -.519E+01 0.135E+01 -.463E-03 -.817E-03 -.464E-03
-.310E+02 -.121E+01 -.119E+01 0.356E+02 0.261E+01 0.208E+01 -.466E+01 -.141E+01 -.927E+00 -.706E-03 -.545E-03 -.366E-03
-.500E+02 -.651E+01 -.408E+02 0.538E+02 0.750E+01 0.437E+02 -.391E+01 -.170E+01 -.279E+01 0.188E-02 0.226E-03 0.198E-02
0.155E+02 0.690E+01 0.137E+02 -.227E+02 -.354E+01 -.196E+02 0.459E+01 -.215E+01 0.374E+01 0.516E-04 0.691E-04 -.125E-03
-.845E+01 -.255E+02 0.124E+02 0.124E+02 0.323E+02 -.157E+02 -.275E+01 -.476E+01 0.235E+01 0.223E-03 0.433E-03 -.976E-03
0.804E+01 0.172E+01 0.883E+01 -.726E+01 -.131E+01 -.763E+01 0.142E+00 0.746E-01 0.290E+00 0.820E-03 -.410E-03 -.113E-02
0.206E+01 -.105E+02 0.239E+01 -.232E+01 0.103E+02 -.208E+01 -.501E-01 -.138E-01 0.518E-01 0.745E-03 -.112E-02 -.602E-03
-.548E+01 -.296E+02 0.119E+02 0.801E+01 0.348E+02 -.148E+02 -.210E+01 -.435E+01 0.247E+01 0.187E-03 -.459E-03 -.449E-03
0.189E+01 0.214E+02 0.516E+01 -.167E+01 -.192E+02 -.430E+01 0.339E-01 0.299E+00 0.111E+00 -.134E-03 0.119E-02 0.320E-03
0.129E+01 -.258E+01 0.123E+01 -.328E+00 0.266E+01 -.263E+00 0.134E+00 0.143E-01 0.141E+00 -.186E-03 0.269E-03 -.264E-03
0.122E+02 0.158E+03 -.286E+02 -.172E+02 -.171E+03 0.296E+02 0.192E+01 0.472E+01 -.371E+00 -.906E-02 -.620E-03 -.137E-01
0.282E+03 0.122E+03 -.190E+02 -.361E+03 -.160E+03 0.218E+02 0.441E+02 0.211E+02 -.155E+01 0.195E-02 -.113E-02 0.380E-02
-.234E+03 -.144E+03 0.236E+01 0.312E+03 0.181E+03 -.513E+01 -.441E+02 -.209E+02 0.153E+01 0.314E-02 -.146E-02 0.391E-02
0.338E+02 0.228E+02 0.516E+02 -.337E+02 -.225E+02 -.521E+02 -.371E+00 -.287E+00 0.211E+00 -.123E-02 -.191E-03 -.104E-02
0.126E+02 0.190E+02 -.220E+02 -.209E+02 -.118E+02 0.339E+02 0.894E+01 -.776E+01 -.126E+02 0.478E-02 0.852E-04 0.530E-02
-.100E+03 -.183E+03 0.143E+02 0.112E+03 0.212E+03 -.163E+02 -.943E+01 -.239E+02 0.166E+01 -.675E-02 -.481E-02 -.755E-02
0.352E+02 -.361E+01 0.189E+01 -.379E+02 0.304E+01 -.513E+01 0.491E+01 0.571E+00 0.505E+01 0.887E-03 -.211E-02 -.246E-03
-.512E+02 0.139E+03 -.820E+02 0.465E+02 -.145E+03 0.791E+02 0.528E+01 0.687E+01 0.350E+01 -.323E-03 -.263E-02 0.318E-02
-.109E+02 0.136E+02 -.227E+01 0.249E+02 -.194E+02 0.672E+01 -.150E+02 0.617E+01 -.472E+01 0.115E-02 -.129E-02 -.182E-02
-.221E+02 0.138E+01 -.182E+02 0.257E+02 -.136E+01 0.202E+02 -.627E+01 0.554E-01 -.362E+01 -.253E-02 -.338E-02 0.907E-03
0.127E+02 -.100E+02 0.806E+01 -.108E+02 0.103E+02 -.521E+01 -.284E+01 -.575E+00 -.447E+01 0.440E-02 -.122E-02 -.416E-02
0.473E+01 0.774E+01 0.780E+01 -.476E+01 -.770E+01 -.787E+01 0.425E-01 -.628E-01 0.113E+00 0.103E-03 0.113E-02 -.238E-02
-----------------------------------------------------------------------------------------------
0.137E+02 0.226E+02 0.156E+02 0.737E-13 0.101E-12 -.480E-13 -.136E+02 -.226E+02 -.156E+02 -.163E-01 -.333E-02 -.207E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.73600 7.41664 7.85737 -0.520754 0.262181 -0.426165
-9.09626 -0.48846 23.85029 -0.322256 -2.295159 -1.112380
3.39399 4.92152 3.56572 -0.423405 -0.854233 0.498528
2.43870 13.29930 3.60861 -0.000623 -0.036017 0.003450
0.66890 9.47764 8.12811 -1.102844 -0.070046 -1.150229
2.48893 0.81666 9.72458 -0.390270 0.515597 0.865845
7.21653 4.83952 12.31719 0.054917 0.068331 -0.254626
2.35875 14.03977 1.91489 0.031557 -0.002174 -0.037997
11.20261 3.72807 3.66723 1.419475 -0.364813 0.129991
5.44953 15.41067 0.66925 1.220624 3.227382 -0.291616
5.57028 14.39663 4.76329 2.636246 -1.267365 2.203771
-0.27434 15.49701 7.42593 0.113135 0.056777 0.139912
6.49513 1.63512 4.05016 0.160040 0.065531 0.050104
2.42052 13.62531 2.74751 -0.031631 0.063603 0.021202
6.45409 5.11001 1.48245 -0.585572 -1.659543 0.375096
12.40549 5.86877 1.76649 -1.157064 -2.026889 0.981917
7.08751 9.24329 14.65368 0.000730 -0.008075 -0.000060
1.18096 4.59588 6.20556 0.329142 -0.253598 -0.148864
6.68887 5.75590 1.32255 0.596758 1.730019 -0.367528
7.20513 1.85128 4.19550 -0.069320 -0.020928 -0.040761
9.33492 6.22706 9.44956 -0.079263 -0.706369 0.080206
5.08499 14.62387 4.36178 -2.681315 1.207890 -2.201443
12.72189 6.42034 1.49770 1.155707 2.034052 -0.986049
14.66475 3.34914 0.27862 0.915397 0.482465 1.484770
1.75919 4.65891 14.10126 -0.309595 -0.283471 0.369168
3.67504 5.50271 3.23775 0.432068 0.847639 -0.495954
5.68189 12.52292 8.05019 0.262417 2.511187 0.974300
13.99513 9.37310 6.37737 1.092216 0.092902 1.112012
5.84828 1.44442 0.59916 -3.104840 -8.159157 0.679384
13.52724 -12.02300 -19.85390 -34.183922 -16.244875 1.226512
-0.59504 18.39439 40.11498 34.160753 16.274506 -1.234414
49.43787 -43.56698 28.43173 -0.312161 0.006491 -0.297398
1.91896 1.35073 10.61650 0.595503 -0.570235 -0.741517
6.25674 2.50345 0.51392 1.925700 4.909719 -0.369132
3.94798 2.74750 5.24664 2.202929 -0.003921 1.810842
8.46702 5.84759 8.83907 0.494521 0.326638 0.602124
12.32281 3.34621 3.91010 -0.968731 0.374734 -0.276151
36.05162 2.58701 -8.33669 -2.611248 0.071217 -1.598975
15.59852 3.77440 17.48757 -0.963784 -0.281456 -1.618414
-47.02655 56.78377 -12.27576 0.018767 -0.020534 0.040536
-----------------------------------------------------------------------------------
total drift: 0.006208 0.000196 0.006920
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -107.0111790796 eV
energy without entropy= -106.4578383434 energy(sigma->0) = -106.82673217
d Force =-0.1027542E+02[-0.333E+02, 0.128E+02] d Energy = 0.9946831E+01-0.202E+02
d Force =-0.2638833E+03[-0.402E+03,-0.126E+03] d Ewald =-0.2223386E+03-0.415E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.149E+03 g(Stress)= 0.000E+00
retain information from N= 3 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 0.3657
eigenvalue spectrum of G is 0.0031 0.9483 0.1458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 1) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.4545095E+01 (-0.1113510E+03)
number of electron 97.9999994 magnetization
augmentation part 8.6384366 magnetization
free energy = -0.102466075053E+03 energy without entropy= -0.101915272604E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 2) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.2594524E+02 (-0.1340286E+02)
number of electron 98.0000003 magnetization
augmentation part 8.5604287 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2975
0.2975
free energy = -0.128411312707E+03 energy without entropy= -0.128254523132E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 3) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.4995480E+01 (-0.8519180E+01)
number of electron 97.9999993 magnetization
augmentation part 9.6623034 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2459
0.3310 0.1607
free energy = -0.123415833077E+03 energy without entropy= -0.123446794517E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 4) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1494929E+02 (-0.4932618E+01)
number of electron 97.9999999 magnetization
augmentation part 8.8138896 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2126
0.3502 0.1438 0.1438
free energy = -0.108466543215E+03 energy without entropy= -0.108343456041E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 5) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.3029755E+01 (-0.2144218E+01)
number of electron 97.9999996 magnetization
augmentation part 9.1344018 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1871
0.3360 0.1905 0.1110 0.1110
free energy = -0.105436788197E+03 energy without entropy= -0.105281983071E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 6) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1691376E+01 (-0.2856452E+00)
number of electron 97.9999988 magnetization
augmentation part 8.6291284 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1866
0.3624 0.1939 0.1939 0.1175 0.0656
free energy = -0.103745412017E+03 energy without entropy= -0.103401612731E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 7) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1805504E+00 (-0.7118897E+00)
number of electron 97.9999984 magnetization
augmentation part 8.7809679 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1879
0.3711 0.2527 0.2527 0.1199 0.0754 0.0557
free energy = -0.103564861643E+03 energy without entropy= -0.103343087813E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 8) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.8052440E-01 (-0.4141697E+00)
number of electron 97.9999997 magnetization
augmentation part 8.8279633 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1767
0.3519 0.2763 0.2763 0.1151 0.1151 0.0574 0.0448
free energy = -0.103484337238E+03 energy without entropy= -0.103096699063E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 9) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.4023692E+00 (-0.2354039E+00)
number of electron 97.9999984 magnetization
augmentation part 8.8434032 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2347
0.5281 0.5281 0.2521 0.2521 0.1104 0.1104 0.0482 0.0482
free energy = -0.103081968028E+03 energy without entropy= -0.102639966819E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 10) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.2008378E+00 (-0.2106014E+00)
number of electron 97.9999994 magnetization
augmentation part 8.8086232 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2895
0.8188 0.8188 0.2682 0.2682 0.1158 0.1098 0.1098 0.0500 0.0463
free energy = -0.103282805847E+03 energy without entropy= -0.102771946199E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 11) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.7103302E+00 (-0.2269927E+00)
number of electron 98.0000017 magnetization
augmentation part 8.1820269 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2899
0.9152 0.9152 0.2894 0.2894 0.1249 0.1249 0.0817 0.0654 0.0467 0.0467
free energy = -0.103993136046E+03 energy without entropy= -0.103646694293E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 12) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1067809E+01 (-0.1913416E+00)
number of electron 97.9999997 magnetization
augmentation part 8.6763483 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3321
1.1852 1.1852 0.2648 0.2648 0.2538 0.1348 0.1026 0.1026 0.0475 0.0475
0.0639
free energy = -0.102925327044E+03 energy without entropy= -0.102443432297E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 13) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.6223818E+00 (-0.3406523E+00)
number of electron 98.0000014 magnetization
augmentation part 8.4258224 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3584
1.3851 1.3851 0.3347 0.2931 0.2931 0.1423 0.1188 0.0980 0.0980 0.0470
0.0470 0.0584
free energy = -0.103547708803E+03 energy without entropy= -0.103091968666E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 14) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.9429016E-01 (-0.1519389E+00)
number of electron 98.0000002 magnetization
augmentation part 8.5471574 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3660
1.7321 1.3177 0.3569 0.3082 0.3082 0.1561 0.1271 0.1039 0.1039 0.0854
0.0640 0.0473 0.0473
free energy = -0.103641998960E+03 energy without entropy= -0.103319381212E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 15) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.6129610E+00 (-0.4473241E+00)
number of electron 98.0000020 magnetization
augmentation part 8.1403752 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3631
2.0764 1.1414 0.3359 0.3359 0.3420 0.1878 0.1383 0.1061 0.1061 0.1033
0.0655 0.0470 0.0470 0.0503
free energy = -0.104254959956E+03 energy without entropy= -0.103980595681E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 16) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.3562668E+00 (-0.1036357E+00)
number of electron 98.0000019 magnetization
augmentation part 8.2447351 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3627
2.2054 1.0951 0.3952 0.3952 0.2871 0.2871 0.1357 0.1357 0.0988 0.0988
0.0753 0.0753 0.0473 0.0473 0.0612
free energy = -0.103898693163E+03 energy without entropy= -0.103489006684E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 17) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2699980E+00 (-0.3263666E-01)
number of electron 98.0000019 magnetization
augmentation part 8.2784871 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3421
2.2016 1.0985 0.3839 0.3839 0.2879 0.2879 0.1366 0.1366 0.0997 0.0997
0.0751 0.0751 0.0472 0.0472 0.0602 0.0524
free energy = -0.103628695165E+03 energy without entropy= -0.103152316642E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 18) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1507539E+00 (-0.1240238E-02)
number of electron 98.0000019 magnetization
augmentation part 8.2734339 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3315
2.2034 1.0965 0.3889 0.3889 0.2836 0.2836 0.1091 0.1091 0.1350 0.1350
0.0997 0.0997 0.0472 0.0472 0.0747 0.0747 0.0595
free energy = -0.103477941297E+03 energy without entropy= -0.102998702936E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 19) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1998705E+00 (-0.1241951E-02)
number of electron 98.0000020 magnetization
augmentation part 8.2943604 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3484
2.2959 1.0556 0.4172 0.4172 0.3197 0.3197 0.2856 0.2856 0.1388 0.1388
0.1026 0.1026 0.0846 0.0846 0.0472 0.0472 0.0692 0.0586
free energy = -0.103278070806E+03 energy without entropy= -0.102806429011E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 20) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.3850128E+00 (-0.1715204E-01)
number of electron 98.0000017 magnetization
augmentation part 8.3989732 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3426
2.3214 1.0407 0.4233 0.4233 0.3698 0.3698 0.3012 0.3012 0.1445 0.1445
0.1039 0.1039 0.0869 0.0869 0.0472 0.0472 0.0590 0.0670 0.0670
free energy = -0.102893057966E+03 energy without entropy= -0.102316288217E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 21) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.4074952E-02 (-0.4026847E-02)
number of electron 98.0000014 magnetization
augmentation part 8.4425645 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3578
2.3565 1.0228 0.5669 0.5669 0.4228 0.4228 0.3335 0.3335 0.1558 0.1558
0.1162 0.1162 0.1015 0.1015 0.0472 0.0472 0.0811 0.0791 0.0699 0.0587
free energy = -0.102888983014E+03 energy without entropy= -0.102292014456E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 22) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2077524E-01 (-0.9375113E-02)
number of electron 98.0000008 magnetization
augmentation part 8.4974739 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3735
2.3529 1.0300 0.7926 0.7926 0.4299 0.4299 0.3320 0.3320 0.2072 0.2072
0.1279 0.1279 0.1033 0.1033 0.0472 0.0472 0.0947 0.0587 0.0838 0.0709
0.0731
free energy = -0.102868207773E+03 energy without entropy= -0.102256531966E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 23) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.7441557E-01 (-0.4850021E-01)
number of electron 97.9999995 magnetization
augmentation part 8.6575990 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3759
2.3426 1.0383 0.9313 0.9313 0.3837 0.3837 0.3618 0.3290 0.3290 0.1758
0.1354 0.1354 0.1040 0.1040 0.1024 0.1024 0.0472 0.0472 0.0587 0.0817
0.0703 0.0750
free energy = -0.102793792201E+03 energy without entropy= -0.102201454196E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 24) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.6788278E-01 (-0.2390472E-01)
number of electron 97.9999987 magnetization
augmentation part 8.7937999 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3822
2.3265 1.0542 1.0542 1.0507 0.4275 0.3961 0.3961 0.3118 0.3118 0.2029
0.2029 0.1351 0.1351 0.1038 0.1038 0.0472 0.0472 0.1003 0.0974 0.0587
0.0820 0.0705 0.0741
free energy = -0.102861674986E+03 energy without entropy= -0.102330583184E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 25) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.4468642E-01 (-0.3374490E-02)
number of electron 97.9999987 magnetization
augmentation part 8.8287949 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4003
2.2819 1.1825 1.1825 1.0952 0.4992 0.4992 0.3942 0.3942 0.3254 0.3254
0.2067 0.1698 0.1338 0.1338 0.1039 0.1039 0.0981 0.0981 0.0472 0.0472
0.0587 0.0817 0.0704 0.0743
free energy = -0.102906361406E+03 energy without entropy= -0.102408910512E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 26) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.9821188E-02 (-0.4191870E-02)
number of electron 97.9999988 magnetization
augmentation part 8.8273992 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4061
2.2775 1.2728 1.2728 1.1138 0.5351 0.5351 0.4155 0.4155 0.3295 0.3295
0.2577 0.1918 0.1547 0.1339 0.1339 0.1039 0.1039 0.0472 0.0472 0.0979
0.0979 0.0587 0.0818 0.0704 0.0743
free energy = -0.102896540218E+03 energy without entropy= -0.102371875337E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 27) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.4644892E-02 (-0.1722224E-02)
number of electron 97.9999991 magnetization
augmentation part 8.8144660 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4184
2.2658 1.3162 1.2583 1.2583 0.5305 0.5305 0.5338 0.4672 0.4672 0.3292
0.3292 0.2047 0.1875 0.1493 0.1334 0.1334 0.1039 0.1039 0.0472 0.0472
0.0979 0.0979 0.0587 0.0818 0.0704 0.0743
free energy = -0.102891895327E+03 energy without entropy= -0.102355448112E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 28) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1251325E-01 (-0.4737717E-02)
number of electron 97.9999994 magnetization
augmentation part 8.7773433 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4204
2.1377 2.1377 0.8408 0.8408 0.6362 0.6362 0.5151 0.5151 0.5400 0.3284
0.3284 0.2988 0.2068 0.1818 0.1562 0.1337 0.1337 0.1039 0.1039 0.0472
0.0472 0.0979 0.0979 0.0587 0.0818 0.0704 0.0743
free energy = -0.102904408578E+03 energy without entropy= -0.102367604089E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 29) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.5757863E-02 (-0.4547975E-02)
number of electron 97.9999992 magnetization
augmentation part 8.7681034 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4235
2.3663 1.3951 1.3951 1.1507 0.5779 0.5779 0.5126 0.5126 0.4383 0.3290
0.3290 0.3423 0.3423 0.1957 0.1898 0.1526 0.1337 0.1337 0.1039 0.1039
0.0472 0.0472 0.0979 0.0979 0.0587 0.0818 0.0704 0.0743
free energy = -0.102910166441E+03 energy without entropy= -0.102347173422E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 30) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.7285151E-02 (-0.4349548E-02)
number of electron 97.9999996 magnetization
augmentation part 8.7406762 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4429
2.3638 1.5262 1.5262 1.1398 0.7848 0.7848 0.5336 0.5336 0.4429 0.4429
0.3277 0.3277 0.2643 0.2643 0.1899 0.1899 0.1507 0.1339 0.1339 0.1039
0.1039 0.0472 0.0472 0.0979 0.0979 0.0587 0.0818 0.0704 0.0743
free energy = -0.102902881290E+03 energy without entropy= -0.102330039080E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 31) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.1345134E-02 (-0.9953037E-03)
number of electron 97.9999995 magnetization
augmentation part 8.7398498 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4609
2.4197 1.3822 1.3822 1.1560 1.1239 1.1239 0.5240 0.5240 0.5649 0.3851
0.3851 0.3265 0.3265 0.3088 0.3088 0.1911 0.1911 0.1518 0.1339 0.1339
0.1039 0.1039 0.0472 0.0472 0.0979 0.0979 0.0587 0.0818 0.0704 0.0743
free energy = -0.102904226424E+03 energy without entropy= -0.102321078164E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 32) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.5436964E-03 (-0.2379077E-02)
number of electron 97.9999992 magnetization
augmentation part 8.7704276 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4894
2.3765 1.9161 1.9161 1.1115 1.0068 1.0068 0.5336 0.5336 0.5626 0.5626
0.3890 0.3890 0.3263 0.3263 0.3598 0.2687 0.1911 0.1911 0.1518 0.1339
0.1339 0.1039 0.1039 0.0472 0.0472 0.0979 0.0979 0.0587 0.0818 0.0704
0.0743
free energy = -0.102903682727E+03 energy without entropy= -0.102353708055E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 33) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.4245600E-02 (-0.2150034E-03)
number of electron 97.9999992 magnetization
augmentation part 8.7778387 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5087
2.3229 2.1788 2.1788 1.1208 1.0225 1.0225 0.6852 0.6852 0.5315 0.5315
0.3264 0.3264 0.3742 0.3742 0.3774 0.3774 0.2578 0.1910 0.1910 0.1518
0.1339 0.1339 0.1039 0.1039 0.0472 0.0472 0.0979 0.0979 0.0587 0.0818
0.0704 0.0743
free energy = -0.102907928328E+03 energy without entropy= -0.102353876423E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 34) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1643305E-03 (-0.2505243E-03)
number of electron 97.9999993 magnetization
augmentation part 8.7663554 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5198
2.2938 2.2977 2.2977 1.1288 1.0572 1.0572 0.7404 0.7404 0.5319 0.5319
0.4341 0.4341 0.3846 0.3846 0.3263 0.3263 0.3307 0.2705 0.1911 0.1911
0.1518 0.1339 0.1339 0.1039 0.1039 0.0472 0.0472 0.0979 0.0979 0.0587
0.0818 0.0704 0.0743
free energy = -0.102907763997E+03 energy without entropy= -0.102342274045E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 35) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.6759216E-03 (-0.1019709E-03)
number of electron 97.9999993 magnetization
augmentation part 8.7582390 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5293
2.3329 2.3329 2.2652 1.1320 1.0145 1.0145 0.8523 0.8523 0.5315 0.5315
0.5829 0.5829 0.3848 0.3848 0.3264 0.3264 0.3490 0.3490 0.2653 0.1911
0.1911 0.1518 0.1339 0.1339 0.1039 0.1039 0.0472 0.0472 0.0979 0.0979
0.0587 0.0818 0.0704 0.0743
free energy = -0.102908439919E+03 energy without entropy= -0.102341853184E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 36) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.3070999E-03 (-0.8251116E-04)
number of electron 97.9999993 magnetization
augmentation part 8.7654840 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5453
2.4475 2.4475 2.4278 1.0226 1.0226 1.0210 0.9699 0.9699 0.6536 0.6536
0.5319 0.5319 0.3956 0.3956 0.3814 0.3814 0.3264 0.3264 0.3280 0.2671
0.1911 0.1911 0.1518 0.1339 0.1339 0.1039 0.1039 0.0472 0.0472 0.0979
0.0979 0.0587 0.0818 0.0704 0.0743
free energy = -0.102908747019E+03 energy without entropy= -0.102348477933E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 37) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.2082644E-03 (-0.1803145E-04)
number of electron 97.9999993 magnetization
augmentation part 8.7677146 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5684
2.6304 2.6304 2.4524 1.1395 1.1395 1.0245 1.0245 0.9982 0.7169 0.7169
0.5320 0.5320 0.4776 0.4776 0.3847 0.3847 0.3264 0.3264 0.3479 0.3479
0.2663 0.1911 0.1911 0.1518 0.1339 0.1339 0.1039 0.1039 0.0472 0.0472
0.0979 0.0979 0.0587 0.0818 0.0704 0.0743
free energy = -0.102908955283E+03 energy without entropy= -0.102349766268E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 38) ---------------------------------------
eigenvalue-minimisations : 90
total energy-change (2. order) :-0.1273826E-03 (-0.6719816E-05)
number of electron 97.9999993 magnetization
augmentation part 8.7659277 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5826
2.7707 2.7707 2.1574 1.4353 1.1194 1.1194 1.0222 1.0222 0.7312 0.7312
0.5320 0.5320 0.6139 0.6139 0.4246 0.3831 0.3831 0.3264 0.3264 0.3457
0.3457 0.2664 0.1911 0.1911 0.1518 0.1339 0.1339 0.1039 0.1039 0.0472
0.0472 0.0979 0.0979 0.0587 0.0818 0.0704 0.0743
free energy = -0.102909082666E+03 energy without entropy= -0.102349307751E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 39) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.1386497E-03 (-0.1982162E-04)
number of electron 97.9999993 magnetization
augmentation part 8.7609813 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6013
2.9832 2.4052 2.1712 2.1712 1.0421 1.0421 1.0891 0.9516 0.9516 0.7268
0.7268 0.5320 0.5320 0.5632 0.5632 0.4261 0.3845 0.3845 0.3264 0.3264
0.3491 0.3491 0.2664 0.1911 0.1911 0.1518 0.1339 0.1339 0.1039 0.1039
0.0472 0.0472 0.0979 0.0979 0.0587 0.0818 0.0704 0.0743
free energy = -0.102909221315E+03 energy without entropy= -0.102347016568E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 40) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.3541022E-04 (-0.3188533E-05)
number of electron 97.9999993 magnetization
augmentation part 8.7627521 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6302
3.4487 2.3504 2.3504 2.3667 1.0354 1.0354 1.0857 1.0857 1.0982 0.7261
0.7261 0.6564 0.6564 0.5320 0.5320 0.4953 0.4271 0.3842 0.3842 0.3264
0.3264 0.3478 0.3478 0.2664 0.1911 0.1911 0.1518 0.1339 0.1339 0.1039
0.1039 0.0472 0.0472 0.0979 0.0979 0.0587 0.0818 0.0704 0.0743
free energy = -0.102909256726E+03 energy without entropy= -0.102347811890E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 41) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.4016618E-04 (-0.4873763E-05)
number of electron 97.9999993 magnetization
augmentation part 8.7646389 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6634
4.1451 2.5114 2.5114 2.4036 1.2223 1.2223 1.0330 1.0330 1.0666 0.7247
0.7247 0.7111 0.7111 0.5320 0.5320 0.5306 0.5306 0.4211 0.3843 0.3843
0.3264 0.3264 0.3486 0.3486 0.2664 0.1911 0.1911 0.1518 0.1339 0.1339
0.1039 0.1039 0.0472 0.0472 0.0979 0.0979 0.0587 0.0818 0.0704 0.0743
free energy = -0.102909296892E+03 energy without entropy= -0.102349121631E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 42) ---------------------------------------
eigenvalue-minimisations : 81
total energy-change (2. order) :-0.6201132E-04 (-0.2568842E-05)
number of electron 97.9999993 magnetization
augmentation part 8.7633655 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6823
4.3834 2.6602 2.6602 2.4027 1.3208 1.3208 1.0344 1.0344 1.0703 0.7968
0.7968 0.7161 0.7161 0.5320 0.5320 0.5713 0.5713 0.4435 0.4435 0.3842
0.3842 0.3264 0.3264 0.3481 0.3481 0.2664 0.1911 0.1911 0.1518 0.1339
0.1339 0.1039 0.1039 0.0472 0.0472 0.0979 0.0979 0.0587 0.0818 0.0704
0.0743
free energy = -0.102909358903E+03 energy without entropy= -0.102348478046E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 43) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) : 0.4395846E-05 (-0.5753389E-06)
number of electron 97.9999993 magnetization
augmentation part 8.7633655 magnetization
free energy = -0.102909354507E+03 energy without entropy= -0.102348406755E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201 0.7089 0.6991
(the norm of the test charge is 1.0000)
1-111.8518 2 -79.7587 3 -41.0388 4 -42.4566 5 -41.9743
6 -42.5533 7 -41.3518 8 -42.4424 9 -42.5688 10 -45.4417
11 -41.3911 12 -41.0010 13 -41.3812 14 -42.7429 15 -40.5899
16 -41.2422 17 -40.9639 18 -41.0668 19 -40.5700 20 -41.3466
21 -42.3453 22 -41.3954 23 -41.2387 24 -41.1532 25 -41.3879
26 -41.0360 27 -42.0317 28 -41.9332 29 -74.6679 30 -75.6086
31 -75.6642 32 -74.5108 33 -61.7220 34 -59.6725 35 -61.9959
36 -59.4230 37 -61.5971 38 -62.1687 39 -62.5711 40 -62.2674
E-fermi : -5.3527 XC(G=0): -2.4063 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.3833 2.00000
2 -26.3628 2.00000
3 -26.2169 2.00000
4 -26.1773 2.00000
5 -26.0779 2.00000
6 -23.1765 2.00000
7 -20.4066 2.00000
8 -20.2377 2.00000
9 -16.9173 2.00000
10 -16.0079 2.00000
11 -15.7592 2.00000
12 -15.7162 2.00000
13 -15.6191 2.00000
14 -15.6109 2.00000
15 -14.1278 2.00000
16 -13.8116 2.00000
17 -13.7390 2.00000
18 -12.7607 2.00000
19 -12.4565 2.00000
20 -10.8614 2.00000
21 -10.4184 2.00000
22 -9.9477 2.00000
23 -9.7960 2.00000
24 -9.7688 2.00000
25 -9.3621 2.00000
26 -8.9771 2.00000
27 -8.8524 2.00000
28 -8.3306 2.00000
29 -7.7053 2.00000
30 -7.6304 2.00000
31 -7.4570 2.00000
32 -7.4513 2.00000
33 -7.2562 2.00000
34 -7.2256 2.00000
35 -6.9120 2.00000
36 -6.6195 2.00000
37 -6.3571 2.00000
38 -5.8516 2.00238
39 -5.5688 2.06316
40 -5.5389 2.03268
41 -5.5147 1.98507
42 -5.4719 1.83615
43 -5.4558 1.75675
44 -5.4262 1.57793
45 -5.4139 1.49189
46 -5.4061 1.43439
47 -5.3635 1.09082
48 -5.3632 1.08864
49 -5.3467 0.94904
50 -5.3387 0.88108
51 -5.3242 0.76146
52 -5.3161 0.69541
53 -5.3085 0.63547
54 -5.3027 0.59061
55 -5.3003 0.57253
56 -5.2538 0.26569
57 -5.2354 0.17204
58 -5.2314 0.15393
59 -5.2157 0.09094
60 -5.1741 -0.02037
61 -5.1389 -0.06181
62 -5.0078 -0.03498
63 -4.9270 -0.01032
64 -4.7942 -0.00057
65 -4.6095 -0.00000
66 -4.5659 -0.00000
67 -4.5034 -0.00000
68 -4.4475 -0.00000
69 -3.9657 -0.00000
70 -3.2532 -0.00000
71 -2.8648 -0.00000
72 -2.5107 -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
-25.761 0.010 0.093 -0.084 -0.001 7.962 -0.005 -0.045
0.010 -25.702 -0.051 -0.076 0.086 -0.005 7.933 0.025
0.093 -0.051 -25.736 0.010 0.053 -0.045 0.025 7.950
-0.084 -0.076 0.010 -25.790 0.017 0.040 0.037 -0.004
-0.001 0.086 0.053 0.017 -25.756 0.001 -0.041 -0.025
7.962 -0.005 -0.045 0.040 0.001 2.238 0.003 0.017
-0.005 7.933 0.025 0.037 -0.041 0.003 2.249 -0.009
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 54.53770 -431.30507 233.08734 10.81164 -167.68199 262.06044
Hartree 1433.58339 825.63242 1705.57888 -58.40476 -89.66851 185.86136
E(xc) -348.51072 -348.52944 -349.36999 0.59858 -0.69780 0.67333
Local -2583.84678 -1430.08570 -3026.98314 78.67311 251.77811 -451.91446
n-local -17.25496 -0.60333 -3.12620 -6.03935 -4.19051 -0.21903
augment 190.39766 188.09939 189.58061 0.14735 0.03636 -0.55249
Kinetic 1222.95601 1166.68358 1220.36367 -34.86392 8.19967 -1.71207
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -36.0298307 -18.0002795 -18.7609605 -9.0773605 -2.2246612 -5.8029287
in kB -17.1040527 -8.5450784 -8.9061883 -4.3091974 -1.0560894 -2.7547617
external PRESSURE = -11.5184398 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.651E+02 -.234E+03 0.951E+02 -.661E+02 0.240E+03 -.976E+02 0.486E+00 -.625E+01 0.210E+01 -.412E-02 0.224E-01 -.142E-01
-.221E+02 0.423E+02 -.206E+02 0.233E+02 -.370E+02 0.238E+02 -.152E+01 -.784E+01 -.439E+01 0.458E-02 -.738E-02 -.112E-01
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0.814E+01 0.174E+01 0.919E+01 -.736E+01 -.133E+01 -.797E+01 0.148E+00 0.771E-01 0.306E+00 -.179E-02 0.486E-03 0.184E-02
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0.336E+02 0.220E+02 0.515E+02 -.336E+02 -.217E+02 -.520E+02 -.284E+00 -.255E+00 0.301E+00 0.148E-02 -.355E-02 -.698E-02
0.155E+02 0.198E+02 -.226E+02 -.237E+02 -.126E+02 0.352E+02 0.851E+01 -.745E+01 -.129E+02 -.457E-02 -.479E-02 -.154E-01
-.947E+02 -.169E+03 0.133E+02 0.104E+03 0.193E+03 -.149E+02 -.980E+01 -.250E+02 0.179E+01 0.181E-01 0.945E-02 0.195E-01
0.366E+02 -.392E+01 0.299E+01 -.395E+02 0.338E+01 -.640E+01 0.533E+01 0.509E+00 0.532E+01 -.384E-04 -.274E-02 0.382E-02
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-.121E+02 0.139E+02 -.264E+01 0.267E+02 -.198E+02 0.718E+01 -.151E+02 0.620E+01 -.472E+01 -.114E-02 -.713E-03 0.386E-03
-.231E+02 0.130E+01 -.192E+02 0.270E+02 -.131E+01 0.214E+02 -.667E+01 0.127E+00 -.392E+01 -.489E-03 -.110E-01 0.368E-02
0.126E+02 -.997E+01 0.796E+01 -.107E+02 0.103E+02 -.501E+01 -.287E+01 -.587E+00 -.462E+01 -.751E-02 0.131E-02 0.589E-02
0.470E+01 0.773E+01 0.781E+01 -.472E+01 -.769E+01 -.788E+01 0.414E-01 -.592E-01 0.108E+00 -.123E-02 -.243E-03 0.247E-02
-----------------------------------------------------------------------------------------------
0.138E+02 0.237E+02 0.160E+02 0.107E-13 -.133E-13 0.364E-13 -.138E+02 -.237E+02 -.161E+02 0.356E-01 0.262E-02 0.473E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.73600 7.41664 7.85737 -0.511043 0.227712 -0.409549
-9.09957 -0.51193 23.83885 -0.342302 -2.484894 -1.173616
3.38992 4.91333 3.57052 -0.119755 -0.229646 0.146564
2.43870 13.29892 3.60866 0.000179 -0.032229 -0.002451
0.65789 9.47626 8.11674 -1.153977 -0.072469 -1.203512
2.48527 0.82162 9.73282 -0.232505 0.337171 0.481258
7.21709 4.84022 12.31457 0.055443 0.070131 -0.258585
2.35909 14.03977 1.91445 0.029300 -0.008370 -0.023654
11.21616 3.72469 3.66833 1.005943 -0.223557 0.043526
5.46246 15.44497 0.66611 0.251639 0.674252 -0.100884
5.59565 14.38441 4.78451 0.251919 -0.152712 0.233995
-0.27317 15.49759 7.42736 0.102770 0.045325 0.115654
6.49669 1.63577 4.05066 0.084465 0.040160 0.030896
2.42019 13.62596 2.74776 -0.032107 0.065464 0.013235
6.44848 5.09409 1.48603 -0.106998 -0.337168 0.051387
12.39436 5.84928 1.77593 -0.187613 -0.338968 0.159938
7.08752 9.24321 14.65368 0.000543 -0.008889 0.000107
1.18438 4.59324 6.20399 0.320531 -0.244908 -0.135883
6.69459 5.77257 1.31906 0.117989 0.409537 -0.043036
7.20451 1.85110 4.19509 0.008042 0.005727 -0.025293
9.33443 6.21985 9.45063 0.130464 -0.631357 0.230433
5.05916 14.63547 4.34059 -0.300189 0.090682 -0.230316
12.73300 6.43991 1.48822 0.186428 0.346399 -0.163714
14.67420 3.35412 0.29390 0.926787 0.487336 1.528974
1.75597 4.65597 14.10507 -0.306772 -0.281826 0.370389
3.67920 5.51082 3.23299 0.128204 0.222581 -0.143640
5.68458 12.54867 8.06018 0.280970 2.689598 1.045054
14.00635 9.37406 6.38879 1.143949 0.094316 1.167242
5.83162 1.40001 0.60295 0.247097 0.664523 -0.067511
13.19041 -12.18263 -19.85775 10.897751 5.202697 -0.274851
-0.26392 18.55187 40.10305 -10.776902 -5.318743 0.276601
49.43440 -43.56627 28.42835 -0.274351 0.012735 -0.243618
1.92459 1.34535 10.60954 0.303845 -0.230227 -0.348441
6.26082 2.51333 0.51335 -0.494291 -1.372210 0.133583
3.97060 2.74751 5.26529 2.378797 -0.031237 1.912463
8.47180 5.85093 8.84504 0.279302 0.283721 0.441123
12.31390 3.34969 3.90750 -0.557983 0.231264 -0.187729
36.02474 2.58769 -8.35312 -2.779070 0.104887 -1.715141
15.59422 3.77384 17.48662 -0.974661 -0.287901 -1.669802
-47.02636 56.78356 -12.27534 0.018165 -0.018908 0.038803
-----------------------------------------------------------------------------------
total drift: 0.008229 0.001088 0.006038
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -102.9093545072 eV
energy without entropy= -102.3484067546 energy(sigma->0) = -102.72237192
d Force = 0.1058720E+02[-0.838E+01, 0.295E+02] d Energy =-0.4101825E+01 0.147E+02
d Force = 0.1906557E+03[ 0.929E+02, 0.288E+03] d Ewald = 0.1643735E+03 0.263E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.168E+02 g(Stress)= 0.000E+00
retain information from N= 4 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 33.2770
eigenvalue spectrum of G is132.0177 0.9488 0.0031 0.1382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.3263376E+01 (-0.1109991E+02)
number of electron 97.9999956 magnetization
augmentation part 8.8762118 magnetization
free energy = -0.106172734592E+03 energy without entropy= -0.105689450886E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 2) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.2833009E+02 (-0.5928598E+01)
number of electron 98.0000008 magnetization
augmentation part 8.4661904 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1619
0.1619
free energy = -0.134502825373E+03 energy without entropy= -0.134417610304E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 3) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2361895E+02 (-0.1501087E+01)
number of electron 97.9999949 magnetization
augmentation part 8.8288030 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1586
0.1586 0.1586
free energy = -0.110883875806E+03 energy without entropy= -0.110691453361E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 4) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1766649E+01 (-0.2356345E+01)
number of electron 97.9999957 magnetization
augmentation part 8.8154193 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1368
0.1730 0.1730 0.0642
free energy = -0.109117226334E+03 energy without entropy= -0.108914373816E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 5) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.1223068E+01 (-0.7142862E+00)
number of electron 98.0000002 magnetization
augmentation part 8.4311015 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1536
0.2497 0.2497 0.0768 0.0382
free energy = -0.107894158270E+03 energy without entropy= -0.107698247687E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 6) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1112573E+01 (-0.1996184E+00)
number of electron 97.9999962 magnetization
augmentation part 8.9119573 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1634
0.3050 0.3050 0.1041 0.0700 0.0330
free energy = -0.106781585612E+03 energy without entropy= -0.106321998096E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 7) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.3321420E+00 (-0.2101604E+00)
number of electron 97.9999957 magnetization
augmentation part 8.7044360 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1514
0.3032 0.3032 0.1398 0.0646 0.0646 0.0333
free energy = -0.106449443583E+03 energy without entropy= -0.106070579523E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 8) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1068147E+00 (-0.1437198E+00)
number of electron 97.9999956 magnetization
augmentation part 8.9329533 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1467
0.3153 0.3153 0.1775 0.0744 0.0744 0.0334 0.0368
free energy = -0.106342628889E+03 energy without entropy= -0.105942894011E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 9) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1701807E-01 (-0.7173448E-01)
number of electron 97.9999972 magnetization
augmentation part 8.5988845 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1642
0.3961 0.3961 0.2154 0.1247 0.0619 0.0619 0.0318 0.0258
free energy = -0.106325610821E+03 energy without entropy= -0.105800187352E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 10) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.7002352E-01 (-0.1190191E+00)
number of electron 97.9999964 magnetization
augmentation part 8.8313526 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1790
0.4763 0.4763 0.2003 0.2003 0.0718 0.0718 0.0582 0.0325 0.0234
free energy = -0.106255587299E+03 energy without entropy= -0.105791864736E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 11) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.8995674E-01 (-0.2891350E-01)
number of electron 97.9999972 magnetization
augmentation part 8.7471700 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1794
0.4819 0.4819 0.2408 0.2408 0.0949 0.0726 0.0658 0.0589 0.0324 0.0236
free energy = -0.106165630560E+03 energy without entropy= -0.105615176564E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 12) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.7974820E-01 (-0.9989384E-01)
number of electron 97.9999959 magnetization
augmentation part 8.8621318 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2077
0.5795 0.4889 0.4889 0.2001 0.2001 0.0753 0.0753 0.0664 0.0536 0.0325
0.0236
free energy = -0.106085882363E+03 energy without entropy= -0.105583494316E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 13) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1123619E+00 (-0.4960915E-01)
number of electron 97.9999955 magnetization
augmentation part 8.8559556 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2273
0.8804 0.5058 0.5058 0.2121 0.2121 0.0915 0.0728 0.0728 0.0649 0.0538
0.0325 0.0236
free energy = -0.106198244243E+03 energy without entropy= -0.105744608674E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 14) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.8212774E-01 (-0.7355849E-01)
number of electron 97.9999961 magnetization
augmentation part 8.8394033 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2626
1.2465 0.5227 0.5227 0.3306 0.1911 0.1911 0.0861 0.0861 0.0645 0.0645
0.0525 0.0325 0.0236
free energy = -0.106116116507E+03 energy without entropy= -0.105576782497E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 15) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.4054147E-01 (-0.2694312E-01)
number of electron 97.9999957 magnetization
augmentation part 8.8524988 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2812
1.5303 0.5080 0.5080 0.5032 0.1942 0.1942 0.1031 0.0801 0.0801 0.0633
0.0633 0.0526 0.0325 0.0236
free energy = -0.106156657978E+03 energy without entropy= -0.105691327543E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 16) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.3894218E-01 (-0.7894636E-02)
number of electron 97.9999959 magnetization
augmentation part 8.8326402 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3081
1.7674 0.8175 0.4710 0.4710 0.2162 0.2162 0.1754 0.0926 0.0798 0.0798
0.0632 0.0632 0.0525 0.0325 0.0236
free energy = -0.106117715796E+03 energy without entropy= -0.105581055111E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 17) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1822753E-01 (-0.1679555E-01)
number of electron 97.9999961 magnetization
augmentation part 8.8219550 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3321
2.0729 0.9946 0.4742 0.4742 0.3093 0.1975 0.1975 0.1136 0.0881 0.0786
0.0786 0.0630 0.0630 0.0525 0.0325 0.0236
free energy = -0.106099488266E+03 energy without entropy= -0.105540016524E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 18) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.5465771E-01 (-0.2564825E-01)
number of electron 97.9999963 magnetization
augmentation part 8.7936439 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3171
2.1121 0.8693 0.4804 0.4804 0.3951 0.1981 0.1981 0.1170 0.0236 0.0325
0.0825 0.0795 0.0795 0.0525 0.0635 0.0635 0.0624
free energy = -0.106154145980E+03 energy without entropy= -0.105581435691E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 19) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.4458343E-01 (-0.3487217E-02)
number of electron 97.9999963 magnetization
augmentation part 8.7954262 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3183
2.1384 0.8547 0.4934 0.4934 0.2697 0.2697 0.2364 0.2364 0.1570 0.0236
0.0325 0.0977 0.0921 0.0783 0.0783 0.0525 0.0630 0.0630
free energy = -0.106109562548E+03 energy without entropy= -0.105523214116E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 20) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.4959159E-02 (-0.6405207E-03)
number of electron 97.9999964 magnetization
augmentation part 8.7893993 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3221
2.1379 0.8038 0.5139 0.5139 0.4539 0.4539 0.2166 0.2166 0.1489 0.0236
0.0325 0.1026 0.0525 0.0630 0.0630 0.0787 0.0787 0.0857 0.0800
free energy = -0.106114521707E+03 energy without entropy= -0.105522921413E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 21) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.1344555E-01 (-0.1157724E-02)
number of electron 97.9999963 magnetization
augmentation part 8.7973723 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3389
2.1567 0.7703 0.7703 0.7307 0.4776 0.4776 0.2113 0.2113 0.1789 0.1284
0.0236 0.0325 0.0525 0.0630 0.0630 0.0928 0.0903 0.0903 0.0781 0.0781
free energy = -0.106101076157E+03 energy without entropy= -0.105520984088E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 22) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.6528981E-03 (-0.1291116E-02)
number of electron 97.9999962 magnetization
augmentation part 8.7956704 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3464
2.2274 0.8777 0.8777 0.7441 0.4773 0.4773 0.2806 0.2094 0.2094 0.1356
0.0236 0.0325 0.1095 0.0921 0.0921 0.0783 0.0783 0.0525 0.0630 0.0630
0.0729
free energy = -0.106100423259E+03 energy without entropy= -0.105525622371E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 23) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1836636E-02 (-0.4084514E-03)
number of electron 97.9999962 magnetization
augmentation part 8.7940925 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3588
2.3084 1.1593 0.6473 0.6473 0.6235 0.4784 0.4784 0.2399 0.2095 0.2095
0.1362 0.0236 0.0325 0.1074 0.0919 0.0919 0.0525 0.0784 0.0784 0.0630
0.0630 0.0731
free energy = -0.106102259895E+03 energy without entropy= -0.105529373067E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 24) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.1003147E-02 (-0.1378778E-03)
number of electron 97.9999962 magnetization
augmentation part 8.7971342 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3771
2.3669 1.2223 0.9073 0.6003 0.6003 0.4772 0.4772 0.4862 0.2093 0.2093
0.2264 0.1369 0.0236 0.0325 0.1071 0.0916 0.0916 0.0784 0.0784 0.0525
0.0630 0.0630 0.0733
free energy = -0.106103263042E+03 energy without entropy= -0.105536015410E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 25) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.8148969E-03 (-0.7217969E-04)
number of electron 97.9999962 magnetization
augmentation part 8.7949602 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4033
2.4330 1.3817 1.0173 0.7497 0.7497 0.5534 0.4763 0.4763 0.3039 0.2096
0.2096 0.2278 0.1366 0.0236 0.0325 0.1071 0.0917 0.0917 0.0784 0.0784
0.0525 0.0630 0.0630 0.0733
free energy = -0.106104077939E+03 energy without entropy= -0.105535290263E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 26) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.8011420E-04 (-0.7555998E-05)
number of electron 97.9999962 magnetization
augmentation part 8.7944733 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4252
2.5027 1.6471 0.8138 0.8138 0.8128 0.8128 0.4770 0.4770 0.4564 0.2779
0.2095 0.2095 0.2274 0.1367 0.0236 0.0325 0.1071 0.0917 0.0917 0.0784
0.0784 0.0525 0.0630 0.0630 0.0733
free energy = -0.106103997825E+03 energy without entropy= -0.105534392556E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 27) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) : 0.8083643E-04 (-0.5415612E-04)
number of electron 97.9999962 magnetization
augmentation part 8.7963046 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4559
2.5847 1.9731 0.9200 0.9200 0.7728 0.7728 0.6979 0.4770 0.4770 0.4492
0.2729 0.2095 0.2095 0.2268 0.1367 0.0236 0.0325 0.1071 0.0917 0.0917
0.0784 0.0784 0.0525 0.0630 0.0630 0.0733
free energy = -0.106103916989E+03 energy without entropy= -0.105534710186E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 28) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.1625534E-03 (-0.1368853E-04)
number of electron 97.9999962 magnetization
augmentation part 8.7977456 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4841
2.6302 2.0741 1.0980 1.0980 0.8025 0.8025 0.6700 0.6700 0.4770 0.4770
0.4595 0.2739 0.2095 0.2095 0.2267 0.1367 0.0236 0.0325 0.1071 0.0917
0.0917 0.0784 0.0784 0.0525 0.0630 0.0630 0.0733
free energy = -0.106104079542E+03 energy without entropy= -0.105536558398E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 29) ---------------------------------------
eigenvalue-minimisations : 81
total energy-change (2. order) :-0.2170604E-04 (-0.1722208E-05)
number of electron 97.9999962 magnetization
augmentation part 8.7975874 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5034
2.6908 2.1923 1.2219 1.2219 0.7843 0.7843 0.7123 0.7123 0.4769 0.4769
0.5600 0.4494 0.2734 0.2095 0.2095 0.2267 0.1367 0.0236 0.0325 0.1071
0.0917 0.0917 0.0784 0.0784 0.0525 0.0630 0.0630 0.0733
free energy = -0.106104101248E+03 energy without entropy= -0.105536116565E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 30) ---------------------------------------
eigenvalue-minimisations : 90
total energy-change (2. order) :-0.4489122E-04 (-0.5761719E-05)
number of electron 97.9999962 magnetization
augmentation part 8.7966765 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5547
3.0553 2.4275 1.5202 1.5202 0.9477 0.7908 0.7908 0.6780 0.6780 0.4770
0.4770 0.4813 0.4316 0.2736 0.2095 0.2095 0.2267 0.1367 0.0236 0.0325
0.1071 0.0917 0.0917 0.0784 0.0784 0.0525 0.0630 0.0630 0.0733
free energy = -0.106104146139E+03 energy without entropy= -0.105535114479E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 31) ---------------------------------------
eigenvalue-minimisations : 90
total energy-change (2. order) :-0.3685659E-04 (-0.3750680E-05)
number of electron 97.9999962 magnetization
augmentation part 8.7964496 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5879
3.7549 2.5068 1.4819 1.4769 1.0156 0.7951 0.7951 0.7496 0.7496 0.6942
0.4770 0.4770 0.4498 0.4025 0.2736 0.2095 0.2095 0.2267 0.1367 0.0236
0.0325 0.1071 0.0917 0.0917 0.0525 0.0784 0.0784 0.0630 0.0630 0.0733
free energy = -0.106104182996E+03 energy without entropy= -0.105534715628E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 32) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.1239926E-04 (-0.1384718E-05)
number of electron 97.9999962 magnetization
augmentation part 8.7968890 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6172
4.4995 2.5280 1.5766 1.2217 1.2217 1.0469 0.7898 0.7898 0.6988 0.6988
0.4770 0.4770 0.4561 0.4209 0.4209 0.2736 0.2095 0.2095 0.2267 0.1367
0.0236 0.0325 0.1071 0.0525 0.0917 0.0917 0.0630 0.0630 0.0784 0.0784
0.0733
free energy = -0.106104195395E+03 energy without entropy= -0.105535339318E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 33) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.6409985E-05 (-0.1390912E-05)
number of electron 97.9999962 magnetization
augmentation part 8.7968890 magnetization
free energy = -0.106104201805E+03 energy without entropy= -0.105535526642E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201 0.7089 0.6991
(the norm of the test charge is 1.0000)
1-111.8288 2 -79.7070 3 -40.8024 4 -42.4393 5 -42.0780
6 -42.8741 7 -41.3392 8 -42.4256 9 -42.9854 10 -45.8505
11 -41.0385 12 -40.9588 13 -41.3491 14 -42.7227 15 -40.3216
16 -40.9875 17 -40.9456 18 -41.0643 19 -40.2958 20 -41.3148
21 -42.4627 22 -41.0345 23 -40.9860 24 -41.0857 25 -41.3424
26 -40.7987 27 -41.9001 28 -42.0398 29 -74.6594 30 -75.7289
31 -75.7730 32 -74.4847 33 -61.6375 34 -59.5139 35 -61.7478
36 -59.3946 37 -61.4884 38 -61.9034 39 -62.5472 40 -62.2438
E-fermi : -5.3378 XC(G=0): -2.3994 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.3597 2.00000
2 -26.3416 2.00000
3 -26.1896 2.00000
4 -26.1513 2.00000
5 -26.0557 2.00000
6 -23.4154 2.00000
7 -21.3914 2.00000
8 -20.3958 2.00000
9 -16.9056 2.00000
10 -16.3060 2.00000
11 -15.8878 2.00000
12 -15.8621 2.00000
13 -15.7406 2.00000
14 -15.3476 2.00000
15 -14.2724 2.00000
16 -13.7953 2.00000
17 -13.7220 2.00000
18 -12.4362 2.00000
19 -12.3378 2.00000
20 -10.9127 2.00000
21 -10.2800 2.00000
22 -9.7439 2.00000
23 -9.5945 2.00000
24 -9.5660 2.00000
25 -9.1534 2.00000
26 -9.0812 2.00000
27 -8.9653 2.00000
28 -8.7207 2.00000
29 -8.0920 2.00000
30 -8.0128 2.00000
31 -7.6112 2.00000
32 -7.4387 2.00000
33 -7.4340 2.00000
34 -7.1019 2.00000
35 -7.0824 2.00000
36 -6.7870 2.00000
37 -6.4159 2.00000
38 -5.8579 2.00146
39 -5.5565 2.06461
40 -5.5114 2.01103
41 -5.4929 1.96711
42 -5.4621 1.85911
43 -5.4426 1.76627
44 -5.4124 1.58569
45 -5.3979 1.48438
46 -5.3908 1.43186
47 -5.3485 1.09090
48 -5.3480 1.08656
49 -5.3301 0.93503
50 -5.3216 0.86388
51 -5.3095 0.76365
52 -5.3011 0.69503
53 -5.2944 0.64238
54 -5.2918 0.62181
55 -5.2860 0.57810
56 -5.2379 0.26071
57 -5.2224 0.18133
58 -5.2131 0.13958
59 -5.1995 0.08626
60 -5.1603 -0.01820
61 -5.1141 -0.06688
62 -4.9606 -0.02272
63 -4.9040 -0.00893
64 -4.5182 -0.00000
65 -4.4071 -0.00000
66 -4.1896 -0.00000
67 -4.1645 -0.00000
68 -4.0666 -0.00000
69 -3.7588 -0.00000
70 -3.2326 -0.00000
71 -2.5097 -0.00000
72 -2.0898 -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
-25.744 0.014 0.094 -0.084 -0.001 7.953 -0.007 -0.045
0.014 -25.684 -0.051 -0.077 0.087 -0.007 7.923 0.025
0.094 -0.051 -25.716 0.012 0.051 -0.045 0.025 7.939
-0.084 -0.077 0.012 -25.769 0.021 0.040 0.037 -0.005
-0.001 0.087 0.051 0.021 -25.739 0.001 -0.041 -0.024
7.953 -0.007 -0.045 0.040 0.001 2.242 0.004 0.017
-0.007 7.923 0.025 0.037 -0.041 0.004 2.253 -0.009
-0.045 0.025 7.939 -0.005 -0.024 0.017 -0.009 2.246
0.040 0.037 -0.005 7.964 -0.010 -0.016 -0.015 0.002
0.001 -0.041 -0.024 -0.010 7.950 0.000 0.016 0.009
-0.004 -0.004 -0.000 0.002 -0.002 0.015 0.017 -0.002
0.015 0.017 -0.001 -0.005 0.008 -0.028 -0.031 0.003
-0.002 -0.001 0.001 -0.000 0.002 0.007 0.008 0.005
-0.000 -0.002 -0.001 -0.002 -0.000 -0.001 -0.010 0.007
-0.002 -0.000 0.001 -0.001 -0.002 -0.010 -0.001 -0.003
-0.003 -0.001 0.002 -0.000 0.003 0.011 0.013 0.008
-0.000 -0.003 -0.002 -0.003 -0.000 -0.002 -0.017 0.011
-0.003 -0.000 0.002 -0.002 -0.004 -0.016 -0.002 -0.005
total augmentation occupancy for first ion, spin component: 1
2.003 0.002 0.000 -0.001 0.001 0.010 0.008 0.002 -0.004 0.004 -0.010 -0.013 0.071 -0.035 0.010 -0.036
0.002 2.003 0.000 -0.001 0.001 0.008 0.014 0.001 -0.005 0.007 -0.012 -0.015 0.077 -0.017 -0.035 -0.039
0.000 0.000 2.001 0.000 -0.000 0.002 0.001 0.004 -0.000 0.001 -0.000 -0.000 -0.007 -0.012 -0.015 0.006
-0.001 -0.001 0.000 2.002 -0.000 -0.004 -0.005 -0.000 0.006 -0.001 0.006 0.005 -0.035 0.029 0.008 0.017
0.001 0.001 -0.000 -0.000 2.002 0.004 0.007 0.001 -0.001 0.008 -0.005 -0.008 0.014 -0.035 -0.018 -0.004
0.010 0.008 0.002 -0.004 0.004 0.024 0.019 0.011 -0.012 0.012 -0.029 -0.009 0.196 -0.076 -0.151 -0.052
0.008 0.014 0.001 -0.005 0.007 0.019 0.039 0.001 -0.014 0.025 -0.039 -0.012 0.265 -0.226 -0.080 -0.073
0.002 0.001 0.004 -0.000 0.001 0.011 0.001 0.013 0.001 0.009 -0.008 -0.003 0.101 0.053 -0.058 -0.023
-0.004 -0.005 -0.000 0.006 -0.001 -0.012 -0.014 0.001 0.011 -0.002 0.029 0.005 -0.078 0.095 0.090 0.024
0.004 0.007 0.001 -0.001 0.008 0.012 0.025 0.009 -0.002 0.028 -0.016 -0.009 0.237 -0.094 -0.020 -0.060
-0.010 -0.012 -0.000 0.006 -0.005 -0.029 -0.039 -0.008 0.029 -0.016 1.994 0.017 -0.120 0.134 0.141 0.123
-0.013 -0.015 -0.000 0.005 -0.008 -0.009 -0.012 -0.003 0.005 -0.009 0.017 0.005 -0.101 0.059 0.041 0.030
0.071 0.077 -0.007 -0.035 0.014 0.196 0.265 0.101 -0.078 0.237 -0.120 -0.101 2.482 -1.089 -0.861 -0.638
-0.035 -0.017 -0.012 0.029 -0.035 -0.076 -0.226 0.053 0.095 -0.094 0.134 0.059 -1.089 1.626 0.356 0.313
0.010 -0.035 -0.015 0.008 -0.018 -0.151 -0.080 -0.058 0.090 -0.020 0.141 0.041 -0.861 0.356 1.111 0.220
-0.036 -0.039 0.006 0.017 -0.004 -0.052 -0.073 -0.023 0.024 -0.060 0.123 0.030 -0.638 0.313 0.220 0.180
0.017 0.002 0.009 -0.014 0.019 0.027 0.050 -0.001 -0.023 0.025 -0.094 -0.018 0.311 -0.300 -0.126 -0.098
-0.012 0.017 0.007 -0.001 0.010 0.031 0.026 0.009 -0.020 0.010 -0.082 -0.013 0.217 -0.126 -0.197 -0.069
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 76.67362 -424.71061 236.04829 13.26542 -163.97822 268.15586
Hartree 1443.55390 835.28627 1717.06941 -62.73817 -88.23745 189.53568
E(xc) -349.26016 -349.35541 -350.17384 0.64632 -0.67597 0.72354
Local -2615.43585 -1444.64058 -3043.89479 81.00796 247.27790 -463.11835
n-local -19.98779 -2.13254 -4.58464 -6.77393 -4.51969 -0.41232
augment 190.40996 188.05810 189.57080 0.18430 0.03662 -0.52952
Kinetic 1225.51168 1169.03027 1224.37694 -34.83280 8.76579 -1.14778
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -36.4267791 -16.3566329 -19.4799526 -9.2409160 -1.3310139 -6.7928900
in kB -17.2924918 -7.7648078 -9.2475077 -4.3868403 -0.6318579 -3.2247154
external PRESSURE = -11.4349358 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.651E+02 -.231E+03 0.953E+02 -.662E+02 0.237E+03 -.979E+02 0.559E+00 -.647E+01 0.227E+01 0.727E-03 -.676E-02 -.219E-02
-.223E+02 0.399E+02 -.215E+02 0.236E+02 -.329E+02 0.252E+02 -.174E+01 -.101E+02 -.503E+01 -.293E-03 0.199E-02 -.523E-02
0.105E+02 0.244E+01 -.569E+01 -.121E+02 -.582E+01 0.762E+01 0.187E+01 0.383E+01 -.216E+01 -.146E-03 -.812E-03 0.697E-03
0.437E+01 0.154E+02 -.155E+02 -.433E+01 -.163E+02 0.178E+02 -.426E-01 0.853E+00 -.228E+01 0.873E-03 0.688E-03 0.594E-03
-.944E+00 -.256E+01 -.438E+01 -.172E+00 0.248E+01 0.322E+01 -.183E+00 -.855E-02 -.197E+00 0.345E-04 -.423E-03 0.220E-03
-.141E+02 0.239E+02 0.279E+02 0.171E+02 -.265E+02 -.323E+02 -.268E+01 0.250E+01 0.420E+01 -.924E-03 0.970E-03 0.565E-03
-.259E+01 -.450E+01 -.439E+01 0.263E+01 0.454E+01 0.417E+01 0.187E-01 0.333E-01 -.417E-01 0.660E-03 0.372E-04 -.444E-03
0.732E+01 0.245E+01 0.168E+02 -.748E+01 -.143E+01 -.189E+02 0.180E+00 -.103E+01 0.207E+01 0.427E-03 0.537E-03 0.678E-03
0.347E+02 -.112E+02 0.912E+01 -.398E+02 0.131E+02 -.104E+02 0.499E+01 -.168E+01 0.106E+01 0.590E-02 -.189E-02 0.149E-02
0.208E+02 0.791E+02 -.774E+01 -.242E+02 -.877E+02 0.819E+01 0.299E+01 0.765E+01 -.444E+00 0.895E-03 -.367E-03 0.219E-02
-.160E+02 0.206E+02 -.920E+01 0.181E+02 -.217E+02 0.111E+02 -.322E+01 0.149E+01 -.271E+01 -.104E-03 0.847E-03 0.784E-03
0.476E+01 0.101E+02 0.441E+01 -.468E+01 -.100E+02 -.430E+01 0.275E-01 -.958E-02 0.207E-01 0.221E-03 0.770E-03 0.819E-04
0.736E+01 0.107E+02 0.661E+01 -.121E+02 -.121E+02 -.760E+01 0.475E+01 0.145E+01 0.982E+00 -.295E-03 0.591E-03 0.132E-02
0.455E+01 0.105E+02 0.212E+01 -.448E+01 -.106E+02 -.230E+01 -.942E-01 0.174E+00 0.194E+00 0.725E-03 0.665E-03 0.617E-03
0.201E+01 0.219E+01 -.344E+01 -.325E+01 -.573E+01 0.419E+01 0.154E+01 0.433E+01 -.973E+00 0.323E-03 -.328E-03 0.714E-03
0.106E+02 0.617E+01 -.214E+01 -.122E+02 -.895E+01 0.346E+01 0.207E+01 0.365E+01 -.174E+01 0.108E-03 -.193E-02 0.108E-02
-.104E+01 -.360E+01 -.283E+00 0.104E+01 0.358E+01 0.276E+00 0.246E-02 0.997E-02 0.743E-02 -.112E-04 -.202E-03 -.443E-04
0.486E+01 -.794E+01 -.152E+01 -.461E+01 0.774E+01 0.144E+01 0.404E-01 -.153E-01 -.143E-01 -.187E-03 -.495E-03 -.426E-03
-.100E+02 -.301E+02 0.642E+01 0.113E+02 0.336E+02 -.727E+01 -.154E+01 -.423E+01 0.108E+01 0.324E-03 -.486E-03 0.564E-03
-.316E+02 -.124E+01 -.109E+01 0.364E+02 0.272E+01 0.203E+01 -.475E+01 -.143E+01 -.943E+00 -.254E-03 0.502E-03 0.108E-02
-.510E+02 -.585E+01 -.412E+02 0.558E+02 0.709E+01 0.447E+02 -.429E+01 -.172E+01 -.302E+01 0.239E-03 -.400E-03 -.361E-03
0.138E+02 0.785E+01 0.122E+02 -.160E+02 -.686E+01 -.139E+02 0.321E+01 -.150E+01 0.261E+01 0.637E-04 0.817E-03 0.911E-03
-.754E+01 -.239E+02 0.116E+02 0.914E+01 0.267E+02 -.129E+02 -.210E+01 -.364E+01 0.179E+01 -.442E-04 -.177E-02 0.564E-03
0.841E+01 0.184E+01 0.102E+02 -.761E+01 -.143E+01 -.884E+01 0.164E+00 0.845E-01 0.361E+00 -.680E-03 0.428E-03 0.113E-02
0.210E+01 -.105E+02 0.247E+01 -.234E+01 0.102E+02 -.215E+01 -.472E-01 -.117E-01 0.545E-01 -.883E-03 0.286E-03 0.235E-03
-.497E+01 -.286E+02 0.115E+02 0.662E+01 0.320E+02 -.134E+02 -.185E+01 -.382E+01 0.218E+01 -.229E-03 -.784E-03 0.689E-03
0.217E+01 0.265E+02 0.686E+01 -.188E+01 -.237E+02 -.578E+01 0.550E-01 0.502E+00 0.191E+00 0.526E-04 0.159E-02 0.212E-03
0.173E+01 -.252E+01 0.161E+01 -.614E+00 0.261E+01 -.474E+00 0.175E+00 0.168E-01 0.184E+00 0.115E-03 -.989E-03 0.808E-03
0.583E+01 0.141E+03 -.269E+02 -.748E+01 -.145E+03 0.273E+02 0.175E+01 0.436E+01 -.425E+00 0.630E-02 0.861E-03 0.117E-01
0.130E+03 0.558E+02 -.129E+02 -.142E+03 -.615E+02 0.132E+02 0.245E+02 0.117E+02 -.522E+00 -.895E-03 0.959E-03 -.791E-03
-.837E+02 -.780E+02 -.396E+01 0.954E+02 0.839E+02 0.369E+01 -.242E+02 -.119E+02 0.528E+00 -.771E-04 -.226E-03 -.929E-03
0.334E+02 0.216E+02 0.514E+02 -.333E+02 -.214E+02 -.519E+02 -.357E+00 -.265E+00 0.177E+00 -.120E-02 0.498E-03 -.206E-02
0.161E+02 0.186E+02 -.243E+02 -.249E+02 -.108E+02 0.374E+02 0.869E+01 -.760E+01 -.128E+02 -.164E-02 0.149E-03 -.450E-02
-.974E+02 -.175E+03 0.137E+02 0.107E+03 0.201E+03 -.155E+02 -.972E+01 -.248E+02 0.177E+01 0.471E-02 0.267E-02 0.636E-02
0.410E+02 -.508E+01 0.615E+01 -.448E+02 0.466E+01 -.101E+02 0.675E+01 0.293E+00 0.619E+01 0.308E-02 -.630E-03 0.253E-02
-.501E+02 0.137E+03 -.818E+02 0.449E+02 -.143E+03 0.786E+02 0.506E+01 0.651E+01 0.333E+01 0.568E-03 -.164E-02 -.175E-02
-.148E+02 0.148E+02 -.344E+01 0.305E+02 -.211E+02 0.823E+01 -.151E+02 0.619E+01 -.474E+01 -.477E-03 0.140E-02 0.685E-03
-.266E+02 0.105E+01 -.230E+02 0.313E+02 -.119E+01 0.258E+02 -.803E+01 0.353E+00 -.487E+01 -.226E-02 -.715E-03 -.183E-02
0.119E+02 -.980E+01 0.724E+01 -.985E+01 0.102E+02 -.381E+01 -.308E+01 -.679E+00 -.534E+01 -.492E-02 -.404E-04 0.339E-02
0.471E+01 0.774E+01 0.781E+01 -.474E+01 -.771E+01 -.787E+01 0.393E-01 -.524E-01 0.987E-01 -.923E-04 0.516E-03 0.680E-03
-----------------------------------------------------------------------------------------------
0.136E+02 0.250E+02 0.168E+02 -.888E-14 -.107E-13 -.764E-13 -.136E+02 -.250E+02 -.169E+02 0.107E-01 -.311E-02 0.220E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.73600 7.41664 7.85737 -0.489897 0.156151 -0.371334
-9.10920 -0.58164 23.80581 -0.408663 -3.099966 -1.378982
3.38478 4.90322 3.57670 0.211429 0.446755 -0.234243
2.43870 13.29799 3.60861 0.000379 -0.027019 -0.008515
0.62556 9.47378 8.08308 -1.299494 -0.080362 -1.355437
2.47765 0.83232 9.74884 0.259877 -0.111474 -0.215425
7.21867 4.84220 12.30724 0.059963 0.075228 -0.266918
2.35993 14.03955 1.91372 0.028275 -0.008745 -0.016384
11.24743 3.71741 3.67014 -0.119708 0.157816 -0.202333
5.47456 15.47712 0.66230 -0.405605 -1.025505 0.016593
5.61624 14.37379 4.80226 -1.036894 0.449229 -0.831931
-0.27020 15.49894 7.43078 0.111489 0.048840 0.127948
6.49953 1.63705 4.05165 -0.027607 0.003376 0.000025
2.41928 13.62781 2.74816 -0.030603 0.062125 0.012675
6.44272 5.07697 1.48933 0.302800 0.788684 -0.228864
12.38354 5.83008 1.78514 0.505563 0.867259 -0.427153
7.08753 9.24296 14.65368 0.000940 -0.008588 0.000462
1.19352 4.58625 6.20008 0.295529 -0.218714 -0.103648
6.70067 5.79173 1.31598 -0.291044 -0.721841 0.233390
7.20429 1.85111 4.19428 0.119001 0.042484 -0.004468
9.33688 6.20148 9.45627 0.519858 -0.486083 0.512671
5.03721 14.64434 4.32294 0.986332 -0.512406 0.835997
12.74379 6.45932 1.47891 -0.505367 -0.859309 0.423915
14.70047 3.36794 0.33720 0.967603 0.500527 1.745575
1.74725 4.64796 14.11558 -0.283194 -0.266077 0.379245
3.68458 5.52074 3.22688 -0.203130 -0.451428 0.237060
5.69247 12.62423 8.08953 0.342349 3.262849 1.271830
14.03859 9.37674 6.42168 1.290965 0.100020 1.324340
5.82961 1.39469 0.60318 0.104632 0.235105 0.014867
13.24836 -12.15435 -19.86745 12.600439 5.973372 -0.259579
-0.32287 18.51960 40.10256 -12.540763 -6.030529 0.261830
49.42617 -43.56551 28.42081 -0.304691 0.012171 -0.291015
1.93498 1.33680 10.59724 -0.132378 0.157669 0.347291
6.25107 2.48561 0.51628 0.328313 0.760702 -0.021599
4.03746 2.74673 5.31921 2.956192 -0.126961 2.248452
8.48102 5.85923 8.85854 -0.135060 0.210120 0.129613
12.29538 3.35720 3.90158 0.558089 -0.147274 0.054588
35.94649 2.59053 -8.40137 -3.317705 0.209274 -2.081932
15.57021 3.76719 17.44954 -1.035630 -0.321639 -1.913728
-47.02584 56.78301 -12.27423 0.017416 -0.015836 0.035120
-----------------------------------------------------------------------------------
total drift: -0.000098 -0.012702 -0.003748
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -106.1042018051 eV
energy without entropy= -105.5355266420 energy(sigma->0) = -105.91464342
d Force = 0.3196354E+01[ 0.321E+01, 0.318E+01] d Energy = 0.3194847E+01 0.151E-02
d Force =-0.3177653E+02[-0.348E+02,-0.288E+02] d Ewald =-0.3169133E+02-0.852E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.227E+02 g(Stress)= 0.000E+00
retain information from N= 5 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 27.8584
eigenvalue spectrum of G is136.6133 1.4803 0.0027 0.9277 0.2681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1188007E+01 (-0.1238253E+01)
number of electron 97.9999988 magnetization
augmentation part 8.8528405 magnetization
free energy = -0.107292202319E+03 energy without entropy= -0.106770220490E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 2) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.9892417E+01 (-0.1865500E+01)
number of electron 97.9999999 magnetization
augmentation part 8.5905399 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0767
0.0767
free energy = -0.117184619228E+03 energy without entropy= -0.117178242975E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 3) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.7241427E+01 (-0.5004801E+00)
number of electron 97.9999989 magnetization
augmentation part 8.4791076 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0779
0.0987 0.0570
free energy = -0.109943192183E+03 energy without entropy= -0.109894692167E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 4) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1484047E+01 (-0.1388367E+01)
number of electron 97.9999982 magnetization
augmentation part 8.9869412 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0727
0.1093 0.0563 0.0524
free energy = -0.108459145207E+03 energy without entropy= -0.108447900785E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 5) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1125618E+01 (-0.6939311E-01)
number of electron 97.9999993 magnetization
augmentation part 8.6581939 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0887
0.1358 0.1358 0.0499 0.0335
free energy = -0.107333527569E+03 energy without entropy= -0.106789311586E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 6) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.7711541E-01 (-0.2443271E+00)
number of electron 97.9999997 magnetization
augmentation part 8.6661419 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1038
0.1996 0.1996 0.0471 0.0471 0.0255
free energy = -0.107410642980E+03 energy without entropy= -0.106890582873E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 7) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.7414968E-01 (-0.1464114E+00)
number of electron 97.9999984 magnetization
augmentation part 9.0087061 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1045
0.2232 0.2232 0.0658 0.0497 0.0393 0.0259
free energy = -0.107336493303E+03 energy without entropy= -0.106852760672E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 8) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1115160E+00 (-0.5880081E-01)
number of electron 97.9999989 magnetization
augmentation part 8.8025553 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1184
0.2471 0.2471 0.1604 0.0613 0.0437 0.0437 0.0256
free energy = -0.107224977317E+03 energy without entropy= -0.106690176825E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 9) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.5386043E-01 (-0.3666055E-01)
number of electron 97.9999987 magnetization
augmentation part 8.8568467 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1425
0.3128 0.3128 0.2811 0.0649 0.0581 0.0423 0.0423 0.0256
free energy = -0.107278837752E+03 energy without entropy= -0.106754914552E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 10) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1718105E-01 (-0.2146261E-01)
number of electron 97.9999990 magnetization
augmentation part 8.8113526 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1681
0.6561 0.2596 0.2596 0.1125 0.0256 0.0586 0.0586 0.0414 0.0414
free energy = -0.107261656701E+03 energy without entropy= -0.106690673985E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 11) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.4320790E-03 (-0.1235309E-01)
number of electron 97.9999988 magnetization
augmentation part 8.8026305 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1800
0.8158 0.2643 0.2643 0.1671 0.0714 0.0256 0.0551 0.0551 0.0406 0.0406
free energy = -0.107261224622E+03 energy without entropy= -0.106706959747E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 12) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.9464966E-02 (-0.4401134E-02)
number of electron 97.9999990 magnetization
augmentation part 8.8003327 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2290
1.2499 0.3990 0.2455 0.2455 0.1030 0.0256 0.0632 0.0532 0.0532 0.0405
0.0405
free energy = -0.107251759657E+03 energy without entropy= -0.106680861683E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 13) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.6137419E-02 (-0.2870290E-02)
number of electron 97.9999989 magnetization
augmentation part 8.7896007 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2400
1.4540 0.4732 0.2416 0.2416 0.1171 0.0793 0.0633 0.0256 0.0521 0.0521
0.0404 0.0404
free energy = -0.107257897075E+03 energy without entropy= -0.106681329417E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 14) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.4836922E-02 (-0.2014121E-02)
number of electron 97.9999990 magnetization
augmentation part 8.7894808 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2997
1.7716 0.8155 0.3005 0.3005 0.2478 0.1117 0.0753 0.0256 0.0620 0.0523
0.0523 0.0404 0.0404
free energy = -0.107253060153E+03 energy without entropy= -0.106676268242E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 15) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.3461861E-02 (-0.5406222E-03)
number of electron 97.9999990 magnetization
augmentation part 8.7897110 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3198
2.0831 0.9805 0.3055 0.3055 0.2573 0.1128 0.0858 0.0256 0.0738 0.0404
0.0404 0.0621 0.0523 0.0523
free energy = -0.107256522014E+03 energy without entropy= -0.106687509422E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 16) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.2941936E-02 (-0.4015802E-03)
number of electron 97.9999990 magnetization
augmentation part 8.7900833 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3161
2.1368 0.9911 0.3247 0.3247 0.2129 0.2129 0.1114 0.0256 0.0812 0.0727
0.0404 0.0404 0.0622 0.0523 0.0523
free energy = -0.107253580078E+03 energy without entropy= -0.106670848876E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 17) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.1052918E-03 (-0.1452257E-03)
number of electron 97.9999990 magnetization
augmentation part 8.7917129 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3161
2.1779 0.9796 0.3860 0.3860 0.2567 0.2567 0.1121 0.0256 0.0873 0.0404
0.0404 0.0523 0.0523 0.0748 0.0623 0.0678
free energy = -0.107253685370E+03 energy without entropy= -0.106673621296E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 18) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1948211E-03 (-0.1719097E-03)
number of electron 97.9999990 magnetization
augmentation part 8.7979231 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3140
2.1954 0.9576 0.5764 0.3413 0.2672 0.2672 0.1282 0.1127 0.0256 0.0816
0.0404 0.0404 0.0744 0.0523 0.0523 0.0625 0.0625
free energy = -0.107253490549E+03 energy without entropy= -0.106676072700E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 19) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.3258216E-03 (-0.1148321E-03)
number of electron 97.9999989 magnetization
augmentation part 8.7990975 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3238
2.2198 0.9191 0.9191 0.2847 0.2847 0.2868 0.2262 0.1124 0.0914 0.0256
0.0797 0.0404 0.0404 0.0725 0.0523 0.0523 0.0619 0.0593
free energy = -0.107253816370E+03 energy without entropy= -0.106677592753E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 20) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.2275474E-03 (-0.9112844E-04)
number of electron 97.9999989 magnetization
augmentation part 8.8035573 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3286
2.2436 1.0324 1.0324 0.3097 0.3097 0.2595 0.2595 0.1171 0.1120 0.0256
0.0885 0.0404 0.0404 0.0523 0.0523 0.0738 0.0723 0.0619 0.0593
free energy = -0.107254043918E+03 energy without entropy= -0.106682032975E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 21) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.9876468E-04 (-0.3343511E-04)
number of electron 97.9999989 magnetization
augmentation part 8.8052710 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3652
2.3197 1.2231 1.2231 0.6350 0.2967 0.2967 0.2662 0.2662 0.1126 0.1040
0.0256 0.0404 0.0404 0.0834 0.0523 0.0523 0.0748 0.0704 0.0620 0.0586
free energy = -0.107254142682E+03 energy without entropy= -0.106682435970E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 22) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) :-0.7923568E-05 (-0.3223213E-04)
number of electron 97.9999989 magnetization
augmentation part 8.8020114 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3987
2.4394 1.7181 0.9078 0.9078 0.4762 0.3541 0.2733 0.2733 0.2463 0.1125
0.1039 0.0256 0.0404 0.0404 0.0836 0.0523 0.0523 0.0746 0.0703 0.0620
0.0586
free energy = -0.107254150606E+03 energy without entropy= -0.106680041031E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 23) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.6549054E-05 (-0.6762503E-05)
number of electron 97.9999989 magnetization
augmentation part 8.8020114 magnetization
free energy = -0.107254157155E+03 energy without entropy= -0.106680812390E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201 0.7089 0.6991
(the norm of the test charge is 1.0000)
1-111.8234 2 -79.6883 3 -40.8317 4 -42.4366 5 -42.1188
6 -42.7928 7 -41.3394 8 -42.4236 9 -42.8872 10 -45.6828
11 -41.1107 12 -40.9524 13 -41.3191 14 -42.7202 15 -40.3857
16 -41.0758 17 -40.9435 18 -41.0692 19 -40.3629 20 -41.2851
21 -42.4171 22 -41.1094 23 -41.0736 24 -41.0694 25 -41.3333
26 -40.8279 27 -41.8479 28 -42.0812 29 -74.6403 30 -75.7426
31 -75.7849 32 -74.4823 33 -61.6488 34 -59.4799 35 -61.6410
36 -59.4008 37 -61.5029 38 -61.7891 39 -62.5406 40 -62.2401
E-fermi : -5.3363 XC(G=0): -2.3945 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.3543 2.00000
2 -26.3360 2.00000
3 -26.1859 2.00000
4 -26.1463 2.00000
5 -26.0509 2.00000
6 -23.3904 2.00000
7 -21.7442 2.00000
8 -20.3989 2.00000
9 -16.8984 2.00000
10 -16.1935 2.00000
11 -15.8231 2.00000
12 -15.8104 2.00000
13 -15.7174 2.00000
14 -15.2170 2.00000
15 -14.3466 2.00000
16 -13.7937 2.00000
17 -13.7192 2.00000
18 -12.4335 2.00000
19 -12.1581 2.00000
20 -10.9056 2.00000
21 -10.2839 2.00000
22 -9.8235 2.00000
23 -9.6319 2.00000
24 -9.5888 2.00000
25 -9.1974 2.00000
26 -9.0700 2.00000
27 -8.9579 2.00000
28 -8.8126 2.00000
29 -8.2387 2.00000
30 -8.1756 2.00000
31 -7.6109 2.00000
32 -7.4579 2.00000
33 -7.4311 2.00000
34 -7.1824 2.00000
35 -7.0579 2.00000
36 -6.8486 2.00000
37 -6.4346 2.00000
38 -5.8528 2.00159
39 -5.5557 2.06498
40 -5.5056 2.00189
41 -5.4880 1.95732
42 -5.4621 1.86490
43 -5.4408 1.76435
44 -5.4108 1.58456
45 -5.3962 1.48235
46 -5.3892 1.43028
47 -5.3470 1.09055
48 -5.3465 1.08567
49 -5.3285 0.93338
50 -5.3200 0.86270
51 -5.3086 0.76789
52 -5.2998 0.69614
53 -5.2941 0.65098
54 -5.2913 0.62907
55 -5.2847 0.57873
56 -5.2365 0.26068
57 -5.2210 0.18125
58 -5.2109 0.13654
59 -5.1988 0.08891
60 -5.1588 -0.01836
61 -5.1079 -0.06857
62 -4.9508 -0.02005
63 -4.8948 -0.00773
64 -4.4075 -0.00000
65 -4.3123 -0.00000
66 -4.0486 -0.00000
67 -4.0113 -0.00000
68 -3.8873 -0.00000
69 -3.7020 -0.00000
70 -3.2244 -0.00000
71 -2.5040 -0.00000
72 -1.7535 -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
-25.740 0.014 0.094 -0.084 -0.001 7.950 -0.007 -0.045
0.014 -25.680 -0.051 -0.077 0.086 -0.007 7.921 0.024
0.094 -0.051 -25.711 0.012 0.051 -0.045 0.024 7.936
-0.084 -0.077 0.012 -25.764 0.021 0.040 0.037 -0.005
-0.001 0.086 0.051 0.021 -25.735 0.001 -0.041 -0.024
7.950 -0.007 -0.045 0.040 0.001 2.243 0.004 0.017
-0.007 7.921 0.024 0.037 -0.041 0.004 2.254 -0.009
-0.045 0.024 7.936 -0.005 -0.024 0.017 -0.009 2.248
0.040 0.037 -0.005 7.962 -0.010 -0.016 -0.015 0.002
0.001 -0.041 -0.024 -0.010 7.948 0.000 0.016 0.009
-0.004 -0.004 -0.000 0.002 -0.002 0.015 0.017 -0.002
0.015 0.017 -0.001 -0.005 0.008 -0.028 -0.030 0.003
-0.002 -0.001 0.001 -0.000 0.002 0.007 0.008 0.005
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-0.003 -0.000 0.002 -0.002 -0.004 -0.016 -0.002 -0.005
total augmentation occupancy for first ion, spin component: 1
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0.002 2.003 0.000 -0.001 0.001 0.008 0.014 0.001 -0.005 0.007 -0.012 -0.015 0.078 -0.017 -0.035 -0.039
0.000 0.000 2.001 0.000 -0.000 0.002 0.001 0.004 -0.000 0.001 -0.000 -0.000 -0.007 -0.012 -0.015 0.007
-0.001 -0.001 0.000 2.002 -0.000 -0.005 -0.005 -0.000 0.006 -0.001 0.006 0.005 -0.036 0.029 0.008 0.017
0.001 0.001 -0.000 -0.000 2.002 0.004 0.007 0.001 -0.001 0.008 -0.005 -0.008 0.014 -0.035 -0.018 -0.003
0.010 0.008 0.002 -0.005 0.004 0.024 0.019 0.011 -0.013 0.012 -0.030 -0.009 0.196 -0.076 -0.151 -0.052
0.008 0.014 0.001 -0.005 0.007 0.019 0.040 0.001 -0.014 0.025 -0.039 -0.013 0.267 -0.227 -0.080 -0.074
0.002 0.001 0.004 -0.000 0.001 0.011 0.001 0.013 0.001 0.009 -0.008 -0.003 0.101 0.054 -0.058 -0.023
-0.005 -0.005 -0.000 0.006 -0.001 -0.013 -0.014 0.001 0.011 -0.002 0.029 0.005 -0.078 0.096 0.090 0.025
0.004 0.007 0.001 -0.001 0.008 0.012 0.025 0.009 -0.002 0.028 -0.016 -0.009 0.238 -0.095 -0.020 -0.060
-0.010 -0.012 -0.000 0.006 -0.005 -0.030 -0.039 -0.008 0.029 -0.016 1.994 0.018 -0.121 0.135 0.142 0.123
-0.013 -0.015 -0.000 0.005 -0.008 -0.009 -0.013 -0.003 0.005 -0.009 0.018 0.005 -0.102 0.059 0.041 0.030
0.071 0.078 -0.007 -0.036 0.014 0.196 0.267 0.101 -0.078 0.238 -0.121 -0.102 2.490 -1.093 -0.863 -0.641
-0.035 -0.017 -0.012 0.029 -0.035 -0.076 -0.227 0.054 0.096 -0.095 0.135 0.059 -1.093 1.634 0.358 0.315
0.011 -0.035 -0.015 0.008 -0.018 -0.151 -0.080 -0.058 0.090 -0.020 0.142 0.041 -0.863 0.358 1.113 0.221
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0.017 0.002 0.009 -0.014 0.019 0.027 0.050 -0.001 -0.023 0.026 -0.095 -0.018 0.313 -0.302 -0.127 -0.099
-0.012 0.017 0.007 -0.001 0.010 0.031 0.026 0.009 -0.020 0.010 -0.082 -0.013 0.218 -0.126 -0.197 -0.069
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 82.04453 -422.10451 235.79824 14.39694 -163.46751 270.78263
Hartree 1445.92968 838.78437 1719.00994 -63.41532 -87.47132 190.66376
E(xc) -349.53738 -349.65329 -350.46936 0.65740 -0.66290 0.74005
Local -2623.19912 -1450.64781 -3046.22051 80.73708 245.40235 -467.03942
n-local -20.79772 -2.58653 -5.04989 -7.04010 -4.52788 -0.52362
augment 190.43737 188.07916 189.58279 0.20974 0.06569 -0.52312
Kinetic 1226.05728 1169.84910 1225.56149 -34.71788 8.73224 -1.21123
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -36.9574938 -16.1716295 -19.6794396 -9.1721369 -1.9293171 -7.1109550
in kB -17.5444322 -7.6769832 -9.3422080 -4.3541896 -0.9158839 -3.3757069
external PRESSURE = -11.5212078 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.649E+02 -.231E+03 0.953E+02 -.660E+02 0.237E+03 -.980E+02 0.549E+00 -.649E+01 0.228E+01 -.901E-02 -.346E-02 0.475E-02
-.223E+02 0.389E+02 -.219E+02 0.237E+02 -.312E+02 0.258E+02 -.182E+01 -.110E+02 -.530E+01 -.151E-02 0.112E-03 -.570E-03
0.106E+02 0.269E+01 -.581E+01 -.124E+02 -.642E+01 0.794E+01 0.192E+01 0.394E+01 -.223E+01 0.258E-02 -.722E-03 0.271E-02
0.437E+01 0.154E+02 -.155E+02 -.433E+01 -.163E+02 0.177E+02 -.437E-01 0.854E+00 -.228E+01 0.385E-02 0.624E-03 0.164E-02
-.105E+01 -.256E+01 -.447E+01 -.105E+00 0.249E+01 0.327E+01 -.194E+00 -.922E-02 -.208E+00 0.137E-02 -.495E-03 0.146E-02
-.140E+02 0.237E+02 0.276E+02 0.168E+02 -.261E+02 -.318E+02 -.262E+01 0.244E+01 0.410E+01 0.486E-02 -.160E-02 -.179E-02
-.258E+01 -.447E+01 -.439E+01 0.263E+01 0.451E+01 0.417E+01 0.190E-01 0.335E-01 -.419E-01 -.147E-03 -.125E-02 -.114E-02
0.731E+01 0.245E+01 0.168E+02 -.746E+01 -.142E+01 -.189E+02 0.179E+00 -.103E+01 0.207E+01 0.338E-02 0.755E-03 -.689E-03
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0.476E+01 0.101E+02 0.443E+01 -.467E+01 -.100E+02 -.433E+01 0.268E-01 -.904E-02 0.217E-01 0.577E-03 0.983E-03 0.194E-02
0.723E+01 0.107E+02 0.670E+01 -.119E+02 -.122E+02 -.767E+01 0.473E+01 0.144E+01 0.975E+00 -.166E-02 0.240E-03 0.355E-02
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0.210E+01 0.247E+01 -.347E+01 -.354E+01 -.657E+01 0.434E+01 0.160E+01 0.451E+01 -.101E+01 0.108E-03 -.825E-03 0.236E-03
0.108E+02 0.645E+01 -.230E+01 -.127E+02 -.979E+01 0.389E+01 0.217E+01 0.382E+01 -.183E+01 -.115E-02 -.114E-02 -.204E-03
-.104E+01 -.360E+01 -.282E+00 0.104E+01 0.358E+01 0.276E+00 0.253E-02 0.102E-01 0.725E-02 -.804E-03 0.602E-03 -.915E-03
0.484E+01 -.791E+01 -.149E+01 -.460E+01 0.772E+01 0.140E+01 0.373E-01 -.130E-01 -.121E-01 0.119E-02 -.307E-04 0.250E-02
-.101E+02 -.304E+02 0.647E+01 0.116E+02 0.345E+02 -.745E+01 -.160E+01 -.441E+01 0.112E+01 0.356E-04 -.451E-03 0.968E-05
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-.507E+02 -.558E+01 -.410E+02 0.553E+02 0.671E+01 0.444E+02 -.423E+01 -.166E+01 -.298E+01 0.308E-03 -.794E-03 -.148E-03
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-.768E+01 -.242E+02 0.117E+02 0.960E+01 0.276E+02 -.133E+02 -.220E+01 -.381E+01 0.188E+01 -.905E-03 -.145E-02 -.688E-03
0.848E+01 0.187E+01 0.105E+02 -.767E+01 -.146E+01 -.910E+01 0.169E+00 0.868E-01 0.377E+00 -.106E-02 -.579E-03 -.404E-02
0.209E+01 -.104E+02 0.251E+01 -.232E+01 0.102E+02 -.218E+01 -.474E-01 -.115E-01 0.544E-01 0.679E-03 -.659E-03 -.259E-02
-.502E+01 -.287E+02 0.116E+02 0.684E+01 0.325E+02 -.137E+02 -.191E+01 -.392E+01 0.224E+01 0.190E-02 -.289E-03 0.188E-02
0.226E+01 0.280E+02 0.742E+01 -.196E+01 -.251E+02 -.628E+01 0.622E-01 0.572E+00 0.219E+00 0.991E-03 0.114E-01 0.486E-02
0.184E+01 -.252E+01 0.171E+01 -.686E+00 0.260E+01 -.531E+00 0.186E+00 0.172E-01 0.196E+00 0.811E-03 -.184E-02 0.325E-02
0.657E+01 0.143E+03 -.268E+02 -.856E+01 -.148E+03 0.273E+02 0.175E+01 0.436E+01 -.437E+00 -.218E-02 -.271E-02 -.877E-02
0.136E+03 0.581E+02 -.125E+02 -.148E+03 -.642E+02 0.127E+02 0.258E+02 0.123E+02 -.426E+00 -.215E-01 -.553E-02 0.656E-03
-.890E+02 -.802E+02 -.445E+01 0.102E+03 0.865E+02 0.423E+01 -.255E+02 -.125E+02 0.435E+00 -.229E-01 -.657E-02 -.228E-03
0.331E+02 0.217E+02 0.512E+02 -.331E+02 -.214E+02 -.516E+02 -.379E+00 -.267E+00 0.154E+00 0.505E-02 -.533E-02 -.963E-02
0.156E+02 0.187E+02 -.240E+02 -.244E+02 -.110E+02 0.369E+02 0.875E+01 -.762E+01 -.127E+02 0.986E-02 -.245E-02 -.126E-02
-.975E+02 -.176E+03 0.139E+02 0.108E+03 0.202E+03 -.157E+02 -.970E+01 -.247E+02 0.177E+01 -.227E-02 -.549E-02 -.465E-02
0.428E+02 -.544E+01 0.743E+01 -.469E+02 0.508E+01 -.116E+02 0.733E+01 0.206E+00 0.654E+01 0.158E-01 -.482E-02 0.160E-01
-.503E+02 0.137E+03 -.823E+02 0.452E+02 -.143E+03 0.791E+02 0.513E+01 0.645E+01 0.338E+01 -.800E-03 -.317E-02 -.536E-03
-.141E+02 0.146E+02 -.340E+01 0.295E+02 -.209E+02 0.815E+01 -.151E+02 0.620E+01 -.476E+01 -.570E-02 0.207E-02 0.569E-02
-.281E+02 0.105E+01 -.246E+02 0.332E+02 -.122E+01 0.276E+02 -.858E+01 0.429E+00 -.526E+01 -.855E-02 -.964E-02 0.464E-02
0.117E+02 -.976E+01 0.709E+01 -.956E+01 0.101E+02 -.354E+01 -.315E+01 -.705E+00 -.553E+01 0.563E-03 -.633E-03 0.160E-02
0.472E+01 0.775E+01 0.782E+01 -.474E+01 -.771E+01 -.788E+01 0.384E-01 -.498E-01 0.952E-01 -.854E-03 0.338E-03 0.197E-02
-----------------------------------------------------------------------------------------------
0.139E+02 0.262E+02 0.173E+02 0.320E-13 0.187E-13 0.737E-13 -.138E+02 -.261E+02 -.174E+02 -.235E-01 -.423E-01 0.319E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.73600 7.41664 7.85737 -0.496246 0.177644 -0.382027
-9.11258 -0.60750 23.79445 -0.431371 -3.324734 -1.456347
3.38673 4.90731 3.57453 0.093471 0.202296 -0.096387
2.43870 13.29778 3.60854 -0.000267 -0.026258 -0.009165
0.61514 9.47275 8.07229 -1.350589 -0.083142 -1.408916
2.48068 0.83062 9.74609 0.149825 -0.007878 -0.030944
7.21915 4.84281 12.30511 0.060247 0.075652 -0.267815
2.36016 14.03949 1.91359 0.028230 -0.008054 -0.016312
11.24440 3.71937 3.66807 0.137981 0.067773 -0.144162
5.47140 15.46920 0.66240 -0.151653 -0.364322 -0.027086
5.60927 14.37676 4.79669 -0.677143 0.281278 -0.535423
-0.26927 15.49936 7.43187 0.111202 0.049166 0.129005
6.49917 1.63703 4.05161 0.018469 0.017049 0.006309
2.41904 13.62829 2.74828 -0.030006 0.060783 0.013630
6.44526 5.08359 1.48741 0.163601 0.405066 -0.134269
12.38748 5.83683 1.78181 0.284936 0.483501 -0.240359
7.08754 9.24289 14.65369 0.000855 -0.008420 0.000432
1.19581 4.58457 6.19932 0.282873 -0.209166 -0.095778
6.69823 5.78561 1.31792 -0.152100 -0.337678 0.139522
7.20537 1.85149 4.19427 0.070693 0.027189 -0.014311
9.34160 6.19786 9.46077 0.369231 -0.532723 0.405406
5.04378 14.64087 4.32853 0.627563 -0.344394 0.539160
12.73986 6.45263 1.48221 -0.285083 -0.475473 0.236989
14.70823 3.37193 0.35157 0.977438 0.504294 1.802818
1.74506 4.64589 14.11861 -0.277287 -0.262245 0.381037
3.68270 5.51662 3.22907 -0.085752 -0.204632 0.097256
5.69532 12.65129 8.10008 0.365293 3.476558 1.357128
14.04912 9.37754 6.43249 1.342224 0.101613 1.379242
5.83181 1.39962 0.60324 -0.245821 -0.679190 0.081660
13.26290 -12.14751 -19.87557 12.990868 6.159935 -0.206991
-0.34058 18.51141 40.10169 -12.943222 -6.202495 0.207903
49.42342 -43.56505 28.41802 -0.309403 0.011291 -0.295578
1.93336 1.33840 10.60102 -0.007806 0.040766 0.165858
6.25239 2.48840 0.51642 0.427465 1.016173 -0.042864
4.06219 2.74551 5.33779 3.181615 -0.159777 2.381520
8.47929 5.86079 8.85907 0.023499 0.235145 0.250475
12.30187 3.35534 3.90246 0.302672 -0.057454 -0.005479
35.91899 2.59241 -8.41869 -3.528817 0.241641 -2.226624
15.56508 3.76589 17.44278 -1.054637 -0.331956 -1.972139
-47.02570 56.78289 -12.27396 0.016953 -0.014821 0.033626
-----------------------------------------------------------------------------------
total drift: 0.003493 -0.010544 -0.005404
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -107.2541571550 eV
energy without entropy= -106.6808123898 energy(sigma->0) = -107.06304223
d Force = 0.1149630E+01[ 0.115E+01, 0.115E+01] d Energy = 0.1149955E+01-0.325E-03
d Force =-0.7730095E+01[-0.804E+01,-0.742E+01] d Ewald =-0.7726893E+01-0.320E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.240E+02 g(Stress)= 0.000E+00
retain information from N= 6 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 25.1276
eigenvalue spectrum of G is138.1092 11.2746 0.9137 0.0027 0.2328 0.2328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 1) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1681633E+02 (-0.1392095E+03)
number of electron 98.0000011 magnetization
augmentation part 8.4643668 magnetization
free energy = -0.904378208467E+02 energy without entropy= -0.898058730606E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 2) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.7634660E+02 (-0.2998695E+02)
number of electron 97.9999968 magnetization
augmentation part 9.4435755 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3472
0.3472
free energy = -0.166784425092E+03 energy without entropy= -0.166704099365E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 3) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.4592346E+02 (-0.1114781E+02)
number of electron 97.9999995 magnetization
augmentation part 9.6050669 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2682
0.2892 0.2471
free energy = -0.120860962188E+03 energy without entropy= -0.120767845335E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 4) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.1469143E+02 (-0.3858705E+01)
number of electron 97.9999984 magnetization
augmentation part 9.1247449 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2306
0.2886 0.2886 0.1145
free energy = -0.106169532586E+03 energy without entropy= -0.106141693422E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 5) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.3418206E+01 (-0.1392158E+01)
number of electron 97.9999996 magnetization
augmentation part 9.3019036 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1993
0.2602 0.2602 0.2090 0.0678
free energy = -0.102751326126E+03 energy without entropy= -0.102605883040E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 6) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1653159E+01 (-0.3826774E+00)
number of electron 97.9999988 magnetization
augmentation part 8.8685489 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2018
0.3372 0.3372 0.1896 0.0892 0.0558
free energy = -0.101098167061E+03 energy without entropy= -0.100959794174E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 7) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1832870E+01 (-0.1980549E+00)
number of electron 97.9999996 magnetization
augmentation part 9.3796458 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2177
0.4372 0.4372 0.1837 0.1055 0.1055 0.0369
free energy = -0.992652966742E+02 energy without entropy= -0.991337241283E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 8) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1062000E+01 (-0.6880922E+00)
number of electron 97.9999997 magnetization
augmentation part 9.0607470 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2366
0.5532 0.5532 0.1820 0.1738 0.0792 0.0792 0.0353
free energy = -0.982032967251E+02 energy without entropy= -0.977711386242E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 9) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1305396E+01 (-0.1014065E+01)
number of electron 98.0000002 magnetization
augmentation part 8.0074332 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2110
0.4949 0.4949 0.2050 0.2050 0.0944 0.0793 0.0793 0.0353
free energy = -0.995086931927E+02 energy without entropy= -0.993190916089E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 10) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1459845E+01 (-0.3084044E+00)
number of electron 97.9999997 magnetization
augmentation part 8.7385059 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1939
0.4579 0.4579 0.2449 0.2449 0.0971 0.0971 0.0591 0.0351 0.0508
free energy = -0.980488482775E+02 energy without entropy= -0.976796417111E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 11) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.6246822E+00 (-0.1566140E+00)
number of electron 97.9999999 magnetization
augmentation part 8.9607107 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1897
0.4795 0.4795 0.3038 0.1895 0.0949 0.0881 0.0881 0.0694 0.0694 0.0351
free energy = -0.974241661269E+02 energy without entropy= -0.969941555656E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 12) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1395934E+00 (-0.6099575E-01)
number of electron 98.0000000 magnetization
augmentation part 8.8788516 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1761
0.4827 0.4827 0.3045 0.1864 0.0873 0.0873 0.0952 0.0746 0.0746 0.0352
0.0269
free energy = -0.972845727177E+02 energy without entropy= -0.968068139301E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 13) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.6466857E-01 (-0.4965780E-02)
number of electron 98.0000000 magnetization
augmentation part 8.8868970 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1884
0.4677 0.4677 0.2495 0.2495 0.1958 0.1958 0.0999 0.0999 0.0351 0.0662
0.0662 0.0679
free energy = -0.972199041474E+02 energy without entropy= -0.967451272131E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 14) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2237238E-01 (-0.6810904E-02)
number of electron 98.0000000 magnetization
augmentation part 8.8973253 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2245
0.5352 0.5352 0.4312 0.4312 0.2307 0.2307 0.1048 0.1048 0.0883 0.0671
0.0671 0.0351 0.0568
free energy = -0.971975317647E+02 energy without entropy= -0.966884809256E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 15) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.7682127E-01 (-0.6382881E-01)
number of electron 98.0000001 magnetization
augmentation part 8.8967257 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2439
0.7222 0.7222 0.4546 0.4546 0.2208 0.2208 0.1143 0.1075 0.1075 0.0351
0.0680 0.0680 0.0594 0.0594
free energy = -0.972743530370E+02 energy without entropy= -0.968767311058E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 16) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1067554E+00 (-0.2030008E-01)
number of electron 98.0000002 magnetization
augmentation part 8.9238193 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2890
1.0341 1.0341 0.4580 0.4580 0.3779 0.1892 0.1892 0.1062 0.1062 0.0922
0.0351 0.0670 0.0670 0.0652 0.0561
free energy = -0.971675976772E+02 energy without entropy= -0.967550750098E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 17) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.7266575E-01 (-0.1215672E+00)
number of electron 98.0000000 magnetization
augmentation part 8.8616213 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2943
1.1497 1.1497 0.4622 0.4622 0.4185 0.1924 0.1924 0.1101 0.1101 0.0884
0.0884 0.0351 0.0667 0.0667 0.0581 0.0581
free energy = -0.970949319269E+02 energy without entropy= -0.966277117480E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 18) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1051639E+00 (-0.8008740E-01)
number of electron 97.9999999 magnetization
augmentation part 8.9039533 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3149
1.2774 1.2774 0.5363 0.5363 0.3413 0.3413 0.1925 0.1925 0.1040 0.1040
0.0985 0.0351 0.0671 0.0671 0.0667 0.0580 0.0580
free energy = -0.969897680638E+02 energy without entropy= -0.964880582143E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 19) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.4969402E-01 (-0.1620397E+00)
number of electron 98.0000000 magnetization
augmentation part 8.5294000 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3232
1.4102 1.4102 0.5503 0.5503 0.3813 0.3813 0.1859 0.1859 0.1001 0.1001
0.1010 0.1088 0.0351 0.0670 0.0670 0.0684 0.0578 0.0578
free energy = -0.970394620888E+02 energy without entropy= -0.964849198397E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 20) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.4596926E-01 (-0.1960317E+00)
number of electron 97.9999997 magnetization
augmentation part 8.9077624 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3272
1.4302 1.4302 0.6437 0.6437 0.3831 0.3831 0.1898 0.1898 0.1388 0.1388
0.0978 0.0978 0.0954 0.0351 0.0670 0.0670 0.0697 0.0578 0.0578
free energy = -0.969934928302E+02 energy without entropy= -0.965183840860E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 21) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.1766560E+00 (-0.1997257E+00)
number of electron 97.9999999 magnetization
augmentation part 8.4366180 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3307
1.4575 1.4575 0.6790 0.6790 0.4041 0.4041 0.2994 0.1899 0.1899 0.1372
0.1017 0.1017 0.1011 0.0351 0.0671 0.0671 0.0649 0.0569 0.0600 0.0600
free energy = -0.971701488511E+02 energy without entropy= -0.966412037730E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 22) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.4501481E-01 (-0.1878943E-01)
number of electron 97.9999999 magnetization
augmentation part 8.3993783 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3295
1.4650 1.4650 0.7255 0.7255 0.4285 0.4285 0.3431 0.1916 0.1916 0.1441
0.1050 0.1050 0.0351 0.0935 0.0671 0.0671 0.0744 0.0744 0.0739 0.0581
0.0581
free energy = -0.971251340402E+02 energy without entropy= -0.965943368737E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 23) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1822055E+00 (-0.1013663E-01)
number of electron 98.0000000 magnetization
augmentation part 8.4321050 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3343
1.6608 1.3227 0.8016 0.8016 0.4446 0.4446 0.3345 0.1945 0.1945 0.1460
0.1460 0.1456 0.0989 0.0989 0.1015 0.0351 0.0671 0.0671 0.0662 0.0662
0.0577 0.0592
free energy = -0.969429285302E+02 energy without entropy= -0.963853993603E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 24) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2246879E-01 (-0.7758263E-02)
number of electron 98.0000000 magnetization
augmentation part 8.4903040 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3628
2.1483 1.1024 0.9829 0.9829 0.4771 0.4771 0.3582 0.3582 0.1917 0.1917
0.1606 0.1110 0.1110 0.0992 0.0992 0.0351 0.0671 0.0671 0.0736 0.0671
0.0671 0.0580 0.0586
free energy = -0.969204597405E+02 energy without entropy= -0.963483637366E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 25) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.8984159E-01 (-0.1743914E-01)
number of electron 98.0000003 magnetization
augmentation part 8.6707228 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3637
2.2371 1.0855 1.0053 1.0053 0.4955 0.4955 0.3931 0.3931 0.1911 0.1911
0.1836 0.1364 0.0351 0.1126 0.1126 0.0979 0.0979 0.0671 0.0671 0.0579
0.0587 0.0672 0.0672 0.0750
free energy = -0.968306181512E+02 energy without entropy= -0.962648589511E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 26) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.6165099E-01 (-0.1344689E-01)
number of electron 98.0000003 magnetization
augmentation part 8.7682353 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3551
2.2687 1.0794 0.9905 0.9905 0.5051 0.5051 0.4074 0.4074 0.1914 0.1914
0.1966 0.1450 0.1128 0.1128 0.0999 0.0999 0.0351 0.0671 0.0671 0.0811
0.0579 0.0587 0.0670 0.0670 0.0717
free energy = -0.968922691376E+02 energy without entropy= -0.963924273789E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 27) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.7772776E-02 (-0.4878613E-02)
number of electron 98.0000003 magnetization
augmentation part 8.8013307 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3615
2.3566 1.0316 0.9031 0.9031 0.6152 0.6152 0.4411 0.4411 0.2834 0.2834
0.1917 0.1917 0.1488 0.0351 0.1103 0.1103 0.0988 0.0988 0.0671 0.0671
0.0812 0.0579 0.0587 0.0672 0.0672 0.0742
free energy = -0.968844963621E+02 energy without entropy= -0.963935251439E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 28) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.6144145E-02 (-0.1637618E-01)
number of electron 98.0000003 magnetization
augmentation part 8.7274531 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3627
2.3747 1.0374 0.9188 0.9188 0.6332 0.6332 0.4526 0.4526 0.3338 0.3338
0.1917 0.1917 0.1822 0.1452 0.1108 0.1108 0.0351 0.0983 0.0983 0.0671
0.0671 0.0579 0.0587 0.0671 0.0671 0.0807 0.0739
free energy = -0.968783522171E+02 energy without entropy= -0.963419382027E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 29) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.3310935E-01 (-0.2992145E-02)
number of electron 98.0000002 magnetization
augmentation part 8.6596162 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3792
2.4029 1.0254 0.9292 0.9292 0.7946 0.7946 0.4923 0.4923 0.3797 0.3797
0.2712 0.1917 0.1917 0.2050 0.1443 0.1110 0.1110 0.0351 0.0984 0.0984
0.0671 0.0671 0.0807 0.0579 0.0587 0.0672 0.0672 0.0740
free energy = -0.969114615624E+02 energy without entropy= -0.963637212476E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 30) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.2026657E-01 (-0.4235235E-03)
number of electron 98.0000003 magnetization
augmentation part 8.6725026 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3955
2.3405 1.0818 0.9887 0.9887 0.8383 0.8383 0.5666 0.5666 0.4428 0.4428
0.3370 0.3268 0.1917 0.1917 0.1892 0.1444 0.1110 0.1110 0.0351 0.0984
0.0984 0.0671 0.0671 0.0807 0.0579 0.0587 0.0672 0.0672 0.0740
free energy = -0.968911949943E+02 energy without entropy= -0.963444323355E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 31) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.2419436E-01 (-0.5361129E-02)
number of electron 98.0000003 magnetization
augmentation part 8.7721520 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3928
2.2609 1.2432 0.9531 0.9531 0.8630 0.8630 0.5550 0.5550 0.4472 0.4472
0.3428 0.3428 0.2433 0.1917 0.1917 0.1921 0.1443 0.1110 0.1110 0.0351
0.0984 0.0984 0.0671 0.0671 0.0807 0.0579 0.0587 0.0672 0.0672 0.0740
free energy = -0.968670006309E+02 energy without entropy= -0.963483821552E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 32) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1769385E-01 (-0.9881071E-03)
number of electron 98.0000003 magnetization
augmentation part 8.7996028 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4219
2.3584 1.2068 1.2068 1.0493 0.9544 0.9544 0.6215 0.6215 0.4985 0.4985
0.4200 0.4200 0.2935 0.2637 0.1917 0.1917 0.1899 0.1443 0.1110 0.1110
0.0351 0.0984 0.0984 0.0671 0.0671 0.0807 0.0579 0.0587 0.0672 0.0672
0.0740
free energy = -0.968846944781E+02 energy without entropy= -0.963785299112E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 33) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.2977418E-02 (-0.4194662E-02)
number of electron 98.0000002 magnetization
augmentation part 8.7432929 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4429
2.3760 1.4572 1.4572 0.9791 0.9791 1.0365 0.6145 0.6145 0.5459 0.5459
0.4461 0.4461 0.4222 0.2934 0.2476 0.1917 0.1917 0.1909 0.1444 0.1110
0.1110 0.0351 0.0984 0.0984 0.0671 0.0671 0.0807 0.0579 0.0587 0.0672
0.0672 0.0740
free energy = -0.968817170605E+02 energy without entropy= -0.963496834477E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 34) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2297257E-02 (-0.1279952E-02)
number of electron 98.0000003 magnetization
augmentation part 8.7772661 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4623
2.3823 1.9237 1.1337 1.1337 1.0879 0.9136 0.9136 0.5925 0.5925 0.4974
0.4974 0.4688 0.4688 0.4088 0.2812 0.2493 0.1917 0.1917 0.1907 0.1444
0.1110 0.1110 0.0351 0.0984 0.0984 0.0671 0.0671 0.0807 0.0579 0.0587
0.0672 0.0672 0.0740
free energy = -0.968840143171E+02 energy without entropy= -0.963665597148E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 35) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2088455E-03 (-0.6028675E-03)
number of electron 98.0000002 magnetization
augmentation part 8.7603153 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4790
2.2221 2.1258 2.1258 1.0708 0.9026 0.9026 0.6882 0.6882 0.6041 0.6041
0.4593 0.4593 0.4362 0.4362 0.2985 0.2985 0.2514 0.1917 0.1917 0.1906
0.1444 0.0351 0.1110 0.1110 0.0984 0.0984 0.0671 0.0671 0.0579 0.0587
0.0672 0.0672 0.0807 0.0740
free energy = -0.968842231626E+02 energy without entropy= -0.963638154707E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 36) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2259479E-03 (-0.2567538E-03)
number of electron 98.0000002 magnetization
augmentation part 8.7607477 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4755
2.2247 2.2247 1.8335 1.0925 0.9039 0.9039 0.6289 0.6289 0.6383 0.6383
0.5165 0.5165 0.4480 0.4480 0.3726 0.3726 0.2889 0.2483 0.1917 0.1917
0.1906 0.1444 0.0351 0.1110 0.1110 0.0984 0.0984 0.0671 0.0671 0.0579
0.0587 0.0672 0.0672 0.0807 0.0740
free energy = -0.968844491105E+02 energy without entropy= -0.963621863623E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 37) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.4950277E-03 (-0.2157299E-03)
number of electron 98.0000002 magnetization
augmentation part 8.7680305 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5055
2.4985 2.0892 2.0892 0.9175 0.9175 0.9942 0.9942 0.8412 0.6505 0.6505
0.6245 0.6245 0.4370 0.4370 0.4381 0.3726 0.3726 0.2887 0.2489 0.1917
0.1917 0.1906 0.1444 0.0351 0.1110 0.1110 0.0984 0.0984 0.0671 0.0671
0.0579 0.0587 0.0672 0.0672 0.0807 0.0740
free energy = -0.968839540829E+02 energy without entropy= -0.963621309002E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 38) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.7529697E-03 (-0.4911299E-04)
number of electron 98.0000002 magnetization
augmentation part 8.7645216 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5090
2.7345 1.9163 1.5025 1.5025 1.3408 0.9130 0.9130 0.7020 0.7020 0.6510
0.6510 0.5286 0.5286 0.4395 0.4395 0.3921 0.3618 0.3618 0.2911 0.2490
0.1917 0.1917 0.1906 0.1444 0.0351 0.1110 0.1110 0.0984 0.0984 0.0671
0.0671 0.0579 0.0587 0.0672 0.0672 0.0807 0.0740
free energy = -0.968847070526E+02 energy without entropy= -0.963612418099E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 39) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.2446094E-04 (-0.2596299E-04)
number of electron 98.0000002 magnetization
augmentation part 8.7684700 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5329
2.8178 2.1872 2.1872 1.1315 1.1315 0.9156 0.9156 0.7818 0.7818 0.6505
0.6505 0.6770 0.5911 0.5911 0.4421 0.4421 0.4025 0.3513 0.3513 0.2896
0.2489 0.1917 0.1917 0.1906 0.1444 0.0351 0.1110 0.1110 0.0984 0.0984
0.0671 0.0671 0.0579 0.0587 0.0672 0.0672 0.0807 0.0740
free energy = -0.968846825917E+02 energy without entropy= -0.963624086388E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 40) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.2766233E-03 (-0.6972647E-05)
number of electron 98.0000002 magnetization
augmentation part 8.7669611 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5562
2.7976 2.4336 2.4336 1.2614 1.2614 0.9143 0.9143 0.9014 0.7453 0.7453
0.6574 0.6574 0.5939 0.5939 0.5323 0.4429 0.4429 0.4060 0.3527 0.3527
0.2897 0.2489 0.1917 0.1917 0.1906 0.1444 0.0351 0.1110 0.1110 0.0984
0.0984 0.0671 0.0671 0.0579 0.0587 0.0672 0.0672 0.0807 0.0740
free energy = -0.968849592150E+02 energy without entropy= -0.963625770677E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 41) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.5728055E-04 (-0.1667295E-04)
number of electron 98.0000002 magnetization
augmentation part 8.7696175 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5794
2.7627 2.7627 2.4596 1.4949 1.0956 1.0956 0.9145 0.9145 0.9851 0.7434
0.7434 0.6544 0.6544 0.5792 0.5792 0.4838 0.4426 0.4426 0.4145 0.3510
0.3510 0.2897 0.2489 0.1917 0.1917 0.1906 0.1444 0.0351 0.1110 0.1110
0.0984 0.0984 0.0671 0.0671 0.0579 0.0587 0.0672 0.0672 0.0807 0.0740
free energy = -0.968850164956E+02 energy without entropy= -0.963635482101E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 42) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.8647384E-04 (-0.1865675E-05)
number of electron 98.0000002 magnetization
augmentation part 8.7694391 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5997
3.0451 3.0451 2.1361 1.9923 1.1816 1.1816 0.9143 0.9143 0.8795 0.7325
0.7325 0.6557 0.6557 0.5957 0.5957 0.5413 0.5413 0.4431 0.4431 0.4060
0.3517 0.3517 0.2897 0.2489 0.1917 0.1917 0.1906 0.1444 0.0351 0.1110
0.1110 0.0984 0.0984 0.0671 0.0671 0.0579 0.0587 0.0672 0.0672 0.0807
0.0740
free energy = -0.968851029694E+02 energy without entropy= -0.963633863474E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 43) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.1519722E-04 (-0.3101329E-05)
number of electron 98.0000002 magnetization
augmentation part 8.7681431 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6174
3.7524 2.7123 2.1346 2.1346 1.1904 1.1904 0.9143 0.9143 0.8975 0.8975
0.7321 0.7321 0.6558 0.6558 0.5918 0.5918 0.5169 0.4428 0.4428 0.4673
0.4090 0.3513 0.3513 0.2897 0.2489 0.1917 0.1917 0.1906 0.1444 0.0351
0.1110 0.1110 0.0984 0.0984 0.0671 0.0671 0.0579 0.0587 0.0672 0.0672
0.0807 0.0740
free energy = -0.968851181666E+02 energy without entropy= -0.963630391078E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 44) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.3816886E-04 (-0.9244771E-06)
number of electron 98.0000002 magnetization
augmentation part 8.7685334 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6474
4.2132 2.7593 2.2633 2.2633 1.3510 1.3510 0.9143 0.9143 0.9406 0.9406
0.7383 0.7383 0.6558 0.6558 0.7627 0.5979 0.5979 0.4429 0.4429 0.4900
0.4433 0.4076 0.3513 0.3513 0.2897 0.2489 0.1917 0.1917 0.1906 0.1444
0.0351 0.1110 0.1110 0.0984 0.0984 0.0671 0.0671 0.0579 0.0587 0.0672
0.0672 0.0807 0.0740
free energy = -0.968851563355E+02 energy without entropy= -0.963631803824E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 45) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.1315299E-04 (-0.9867377E-06)
number of electron 98.0000002 magnetization
augmentation part 8.7693859 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6664
4.4728 2.9146 2.2693 2.2693 1.4669 1.4669 0.9143 0.9143 1.0519 1.0519
0.7393 0.7393 0.6558 0.6558 0.6554 0.6554 0.6167 0.6167 0.5186 0.4429
0.4429 0.4300 0.4081 0.3513 0.3513 0.2897 0.2489 0.1917 0.1917 0.1906
0.1444 0.0351 0.1110 0.1110 0.0984 0.0984 0.0671 0.0671 0.0579 0.0587
0.0672 0.0672 0.0807 0.0740
free energy = -0.968851694885E+02 energy without entropy= -0.963634792522E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 46) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.2067978E-05 (-0.4949949E-06)
number of electron 98.0000002 magnetization
augmentation part 8.7693859 magnetization
free energy = -0.968851715564E+02 energy without entropy= -0.963635513173E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201 0.7089 0.6991
(the norm of the test charge is 1.0000)
1-111.9192 2 -79.8044 3 -41.2859 4 -42.5065 5 -41.7853
6 -42.8355 7 -41.4264 8 -42.4958 9 -43.0562 10 -44.9644
11 -41.2529 12 -41.1087 13 -41.4001 14 -42.7930 15 -40.6402
16 -41.2197 17 -41.0310 18 -41.0687 19 -40.6215 20 -41.3663
21 -42.3112 22 -41.2524 23 -41.2165 24 -41.2488 25 -41.4912
26 -41.2873 27 -41.9391 28 -41.7285 29 -74.7595 30 -75.3316
31 -75.4135 32 -74.5681 33 -61.7582 34 -59.4429 35 -62.4009
36 -59.4868 37 -61.5749 38 -62.5937 39 -62.6372 40 -62.3386
E-fermi : -5.4029 XC(G=0): -2.4289 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.4518 2.00000
2 -26.4286 2.00000
3 -26.2880 2.00000
4 -26.2468 2.00000
5 -26.1435 2.00000
6 -23.5043 2.00000
7 -20.4250 2.00000
8 -18.5908 2.00000
9 -16.9823 2.00000
10 -16.2918 2.00000
11 -15.9626 2.00000
12 -15.8368 2.00000
13 -15.7551 2.00000
14 -15.5225 2.00000
15 -13.9511 2.00000
16 -13.8651 2.00000
17 -13.7959 2.00000
18 -13.4994 2.00000
19 -12.5063 2.00000
20 -10.8431 2.00000
21 -10.3963 2.00000
22 -9.9860 2.00000
23 -9.9361 2.00000
24 -9.7429 2.00000
25 -9.4087 2.00000
26 -9.2338 2.00000
27 -9.1107 2.00000
28 -7.6780 2.00000
29 -7.6635 2.00000
30 -7.5175 2.00000
31 -7.4447 2.00000
32 -7.0555 2.00000
33 -6.6093 2.00000
34 -6.5106 2.00000
35 -6.3541 2.00000
36 -6.3328 2.00000
37 -6.3008 2.00000
38 -5.7273 2.04408
39 -5.6358 2.06970
40 -5.6122 2.05861
41 -5.5599 1.97231
42 -5.5161 1.80854
43 -5.4975 1.71010
44 -5.4688 1.52581
45 -5.4666 1.51005
46 -5.4546 1.42174
47 -5.4135 1.08951
48 -5.4130 1.08557
49 -5.4023 0.99499
50 -5.3884 0.87823
51 -5.3725 0.74598
52 -5.3667 0.69954
53 -5.3585 0.63440
54 -5.3523 0.58696
55 -5.3414 0.50617
56 -5.3105 0.30331
57 -5.3009 0.24903
58 -5.2857 0.17286
59 -5.2702 0.10716
60 -5.2501 0.03949
61 -5.2333 -0.00262
62 -5.1987 -0.05433
63 -5.1454 -0.06981
64 -5.0952 -0.05183
65 -5.0075 -0.01722
66 -4.9996 -0.01515
67 -4.9168 -0.00314
68 -4.7444 -0.00003
69 -4.2745 -0.00000
70 -4.1472 -0.00000
71 -3.3044 -0.00000
72 -2.8748 -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
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0.004 -25.755 -0.052 -0.075 0.086 -0.002 7.962 0.025
0.092 -0.052 -25.793 0.007 0.056 -0.044 0.025 7.980
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 25.44376 -443.15590 240.11229 12.08302 -177.68405 237.58903
Hartree 1423.15034 803.79392 1701.01189 -49.68552 -95.49189 169.28854
E(xc) -348.02121 -347.74850 -348.67548 0.48070 -0.76798 0.52377
Local -2541.68781 -1396.75413 -3026.10827 71.48871 266.43208 -408.66709
n-local -15.33623 -1.11268 -2.58696 -4.37749 -4.67765 0.40056
augment 190.17588 188.23273 189.38816 0.00976 0.17515 -0.54252
Kinetic 1224.64414 1171.25713 1217.75454 -36.05305 11.11011 -2.05838
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -29.5232675 -13.3795679 -16.9959697 -6.0538724 -0.9042176 -3.4660873
in kB -14.0152622 -6.3515379 -8.0683133 -2.8738895 -0.4292495 -1.6454182
external PRESSURE = -9.4783711 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.657E+02 -.238E+03 0.954E+02 -.666E+02 0.244E+03 -.977E+02 0.404E+00 -.596E+01 0.194E+01 0.824E-02 0.579E-03 -.566E-02
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-.154E+02 0.146E+02 -.337E+01 0.312E+02 -.209E+02 0.807E+01 -.153E+02 0.614E+01 -.463E+01 0.106E-02 -.735E-03 -.716E-03
-.167E+02 0.243E+01 -.926E+01 0.189E+02 -.211E+01 0.997E+01 -.362E+01 -.539E+00 -.133E+01 0.239E-02 0.864E-02 -.742E-02
0.139E+02 -.100E+02 0.848E+01 -.122E+02 0.104E+02 -.591E+01 -.248E+01 -.634E+00 -.405E+01 -.468E-02 0.756E-03 0.181E-02
0.465E+01 0.771E+01 0.763E+01 -.468E+01 -.766E+01 -.771E+01 0.469E-01 -.798E-01 0.134E+00 -.292E-04 -.411E-03 0.598E-04
-----------------------------------------------------------------------------------------------
0.129E+02 0.189E+02 0.140E+02 -.124E-13 0.551E-13 -.133E-13 -.129E+02 -.190E+02 -.140E+02 -.411E-02 0.181E-01 0.107E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.73600 7.41664 7.85737 -0.538504 0.309952 -0.446695
-9.07090 -0.27319 23.93451 -0.160119 -0.857630 -0.751155
3.39145 4.91677 3.56774 -0.284079 -0.554419 0.329441
2.43885 13.29959 3.60958 0.000943 -0.029967 -0.010497
0.73600 9.48723 8.19725 -0.857067 -0.056465 -0.893836
2.46892 0.82957 9.73949 0.026494 0.111115 -0.108865
7.21403 4.83642 12.32723 0.050094 0.063764 -0.243819
2.35787 14.03991 1.91484 0.032211 -0.011172 -0.024852
11.23021 3.71544 3.67880 -0.123389 0.158850 -0.200204
5.44873 15.40661 0.67083 1.198313 3.194236 -0.303046
5.60827 14.38007 4.79411 -0.517836 0.206013 -0.398141
-0.27884 15.49491 7.42015 0.091024 0.041917 0.103077
6.49300 1.63437 4.05100 0.218537 0.088955 0.074390
2.42128 13.62381 2.74686 -0.034291 0.066592 0.023050
6.44822 5.09571 1.48738 -0.165628 -0.502166 0.090135
12.39259 5.84672 1.77739 -0.081219 -0.153187 0.069335
7.08746 9.24351 14.65364 0.000250 -0.009011 0.000458
1.17621 4.59871 6.20439 0.458326 -0.361194 -0.222272
6.69434 5.76828 1.31761 0.176935 0.574685 -0.081985
7.20482 1.85090 4.19657 -0.129815 -0.033870 -0.051019
9.32519 6.24416 9.43736 -0.084768 -0.751411 0.064464
5.04865 14.64265 4.33088 0.465642 -0.265193 0.404889
12.73476 6.44206 1.48690 0.079913 0.160131 -0.072261
14.62570 3.32998 0.18552 0.888684 0.463279 1.341815
1.76537 4.66570 14.08710 -0.338369 -0.297976 0.371442
3.67746 5.50680 3.23616 0.294669 0.529776 -0.314302
5.65914 12.30843 7.96579 0.132286 1.263175 0.469617
13.92558 9.36880 6.30490 0.843838 0.086578 0.846488
5.84352 1.44139 0.59592 -2.567808 -6.730806 0.548988
13.08716 -12.23143 -19.73625 7.504062 3.497219 -0.573556
-0.10187 18.61482 40.12764 -7.192627 -3.801230 0.562483
49.45487 -43.57256 28.45071 -0.251380 0.013488 -0.229420
1.92576 1.34524 10.59642 -0.152291 0.180429 0.224596
6.25857 2.51058 0.51072 1.385454 3.507589 -0.261090
3.73945 2.76837 5.10664 0.795485 0.229871 1.036206
8.46356 5.83979 8.82813 0.498717 0.310078 0.616374
12.28040 3.35829 3.90438 0.540783 -0.154293 0.059267
36.26556 2.56273 -8.19682 -1.373820 -0.209955 -0.626768
15.59748 3.77168 17.45893 -0.849992 -0.250395 -1.471468
-47.02697 56.78380 -12.27628 0.020341 -0.027352 0.048735
-----------------------------------------------------------------------------------
total drift: 0.012740 -0.000425 -0.005416
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -96.8851715564 eV
energy without entropy= -96.3635513173 energy(sigma->0) = -96.71129814
d Force =-0.1051149E+02[-0.722E+01,-0.138E+02] d Energy =-0.1036899E+02-0.142E+00
d Force = 0.7711666E+02[ 0.473E+02, 0.107E+03] d Ewald = 0.7333797E+02 0.378E+01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.113E+02 g(Stress)= 0.000E+00
retain information from N= 7 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 56.7043
eigenvalue spectrum of G is373.1038 13.3313 9.2476 0.9593 0.0028 0.1425 0.1425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.1757108E+01 (-0.2363654E+02)
number of electron 98.0000025 magnetization
augmentation part 8.8575672 magnetization
free energy = -0.951280611388E+02 energy without entropy= -0.946142880466E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 2) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.2789972E+02 (-0.5272887E+01)
number of electron 97.9999983 magnetization
augmentation part 8.6529940 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1409
0.1409
free energy = -0.123027778124E+03 energy without entropy= -0.122718568362E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 3) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.2362856E+02 (-0.1731361E+01)
number of electron 98.0000028 magnetization
augmentation part 8.7238530 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1269
0.1269 0.1269
free energy = -0.993992177594E+02 energy without entropy= -0.992643941760E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 4) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1452678E+01 (-0.2635718E+00)
number of electron 98.0000002 magnetization
augmentation part 8.5437848 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1408
0.1901 0.1901 0.0423
free energy = -0.979465393143E+02 energy without entropy= -0.975491385416E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 5) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.8779909E+00 (-0.5482738E+00)
number of electron 98.0000036 magnetization
augmentation part 9.2809509 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1430
0.2297 0.2297 0.0564 0.0564
free energy = -0.970685484383E+02 energy without entropy= -0.970275598758E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 6) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1189385E+00 (-0.2050497E+00)
number of electron 97.9999999 magnetization
augmentation part 8.4188072 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1380
0.2478 0.2478 0.1169 0.0452 0.0320
free energy = -0.971874868967E+02 energy without entropy= -0.970247044605E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 7) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1331038E+01 (-0.2742272E+00)
number of electron 98.0000004 magnetization
augmentation part 8.4851143 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1678
0.3593 0.3593 0.1536 0.0590 0.0438 0.0316
free energy = -0.958564493604E+02 energy without entropy= -0.955060205973E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 8) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.6671803E+00 (-0.2966569E+00)
number of electron 98.0000027 magnetization
augmentation part 9.1123002 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1974
0.5115 0.5115 0.1657 0.0832 0.0409 0.0409 0.0278
free energy = -0.965236296174E+02 energy without entropy= -0.963641576995E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 9) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.4231220E+00 (-0.7203177E+00)
number of electron 98.0000021 magnetization
augmentation part 8.7849503 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1883
0.5258 0.5258 0.1829 0.0976 0.0689 0.0394 0.0383 0.0276
free energy = -0.961005076406E+02 energy without entropy= -0.958131022564E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 10) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.4732198E+00 (-0.1893793E+00)
number of electron 98.0000021 magnetization
augmentation part 8.7044256 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1813
0.5060 0.5060 0.2340 0.1405 0.0803 0.0586 0.0391 0.0391 0.0275
free energy = -0.956272878633E+02 energy without entropy= -0.951717234892E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 11) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.6471770E-01 (-0.5727118E-01)
number of electron 98.0000021 magnetization
augmentation part 8.8492784 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1758
0.4998 0.4998 0.2608 0.1460 0.1178 0.0745 0.0539 0.0390 0.0390 0.0275
free energy = -0.955625701628E+02 energy without entropy= -0.951039469610E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 12) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2236812E-01 (-0.2840303E-01)
number of electron 98.0000020 magnetization
augmentation part 8.8149982 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1841
0.5123 0.5123 0.2688 0.2688 0.1536 0.0786 0.0682 0.0574 0.0391 0.0391
0.0275
free energy = -0.955402020384E+02 energy without entropy= -0.950677347712E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 13) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.3493259E-01 (-0.2714054E-01)
number of electron 98.0000020 magnetization
augmentation part 8.8259606 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2228
0.6958 0.6958 0.3712 0.3712 0.1521 0.0981 0.0736 0.0275 0.0391 0.0391
0.0550 0.0550
free energy = -0.955751346314E+02 energy without entropy= -0.950876845870E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 14) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1243734E-01 (-0.2268559E-01)
number of electron 98.0000018 magnetization
augmentation part 8.7917819 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2419
0.8563 0.8563 0.3901 0.3901 0.1544 0.1273 0.0827 0.0719 0.0275 0.0391
0.0391 0.0580 0.0517
free energy = -0.955875719680E+02 energy without entropy= -0.950577671457E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 15) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1638203E-02 (-0.2158004E-01)
number of electron 98.0000019 magnetization
augmentation part 8.7959661 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2753
1.0733 1.0733 0.4019 0.4019 0.2968 0.1487 0.1014 0.0758 0.0683 0.0275
0.0391 0.0391 0.0569 0.0508
free energy = -0.955892101710E+02 energy without entropy= -0.950533493675E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 16) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.1175075E-01 (-0.1870646E-01)
number of electron 98.0000017 magnetization
augmentation part 8.7538655 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2726
1.0708 1.0708 0.5353 0.3423 0.3423 0.1543 0.1191 0.1016 0.0712 0.0681
0.0275 0.0391 0.0391 0.0570 0.0507
free energy = -0.956009609236E+02 energy without entropy= -0.950277559101E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 17) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.8589456E-02 (-0.2171079E-01)
number of electron 98.0000019 magnetization
augmentation part 8.7971524 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2694
1.2062 0.7676 0.7676 0.3528 0.3528 0.1921 0.1438 0.1049 0.0275 0.0391
0.0391 0.0724 0.0683 0.0683 0.0566 0.0509
free energy = -0.955923714674E+02 energy without entropy= -0.950198261741E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 18) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1052145E-01 (-0.1543145E-01)
number of electron 98.0000017 magnetization
augmentation part 8.7754735 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2775
1.4624 0.6631 0.6631 0.4268 0.4268 0.2709 0.1455 0.1455 0.0994 0.0750
0.0275 0.0391 0.0391 0.0676 0.0508 0.0580 0.0561
free energy = -0.955818500167E+02 energy without entropy= -0.950145295032E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 19) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.7391158E-02 (-0.4294674E-02)
number of electron 98.0000017 magnetization
augmentation part 8.7633851 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3064
1.7283 0.8969 0.5935 0.5935 0.3644 0.3644 0.1942 0.1539 0.1137 0.1001
0.0275 0.0391 0.0391 0.0737 0.0680 0.0509 0.0577 0.0563
free energy = -0.955744588590E+02 energy without entropy= -0.950098075117E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 20) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.9735157E-02 (-0.5012966E-02)
number of electron 98.0000016 magnetization
augmentation part 8.7608898 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3309
2.0245 0.9702 0.7387 0.7387 0.3700 0.3700 0.2127 0.1527 0.1232 0.1002
0.0275 0.0391 0.0391 0.0751 0.0731 0.0679 0.0508 0.0574 0.0563
free energy = -0.955841940161E+02 energy without entropy= -0.950027823189E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 21) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1174203E-01 (-0.3046453E-02)
number of electron 98.0000017 magnetization
augmentation part 8.7543327 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3318
2.0747 0.9224 0.8244 0.8244 0.3793 0.3793 0.2181 0.1592 0.1459 0.1249
0.0993 0.0275 0.0391 0.0391 0.0757 0.0692 0.0692 0.0509 0.0574 0.0564
free energy = -0.955724519880E+02 energy without entropy= -0.949999956385E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 22) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.5874285E-02 (-0.1948318E-02)
number of electron 98.0000019 magnetization
augmentation part 8.7933907 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3284
2.1254 0.8845 0.8845 0.8292 0.3918 0.3918 0.2394 0.1765 0.1686 0.1191
0.1054 0.0958 0.0275 0.0391 0.0391 0.0755 0.0708 0.0679 0.0508 0.0575
0.0563
free energy = -0.955783262727E+02 energy without entropy= -0.950277031736E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 23) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.5390241E-02 (-0.8654871E-03)
number of electron 98.0000020 magnetization
augmentation part 8.8035493 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3217
2.1606 0.8874 0.8874 0.7691 0.4016 0.4016 0.2257 0.2020 0.2020 0.1420
0.1284 0.0996 0.0275 0.0391 0.0391 0.0863 0.0755 0.0690 0.0690 0.0508
0.0574 0.0563
free energy = -0.955837165137E+02 energy without entropy= -0.950476552240E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 24) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.4892240E-02 (-0.5110570E-03)
number of electron 98.0000019 magnetization
augmentation part 8.7915869 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3381
2.2361 0.8806 0.8806 0.7925 0.4778 0.4778 0.3468 0.3468 0.2019 0.2019
0.1457 0.1246 0.0995 0.0275 0.0391 0.0391 0.0788 0.0752 0.0689 0.0689
0.0508 0.0574 0.0563
free energy = -0.955788242734E+02 energy without entropy= -0.950384792159E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 25) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.2370773E-02 (-0.9425518E-03)
number of electron 98.0000018 magnetization
augmentation part 8.7830088 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3501
2.3551 0.9112 0.9112 0.8645 0.6226 0.6226 0.3368 0.3368 0.2137 0.2137
0.1457 0.1255 0.0995 0.0275 0.0391 0.0391 0.0846 0.0508 0.0563 0.0574
0.0752 0.0752 0.0687 0.0687
free energy = -0.955811950460E+02 energy without entropy= -0.950376876381E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 26) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.5307242E-03 (-0.4903392E-03)
number of electron 98.0000018 magnetization
augmentation part 8.7723190 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3547
2.3767 0.8600 0.8600 0.8556 0.7295 0.7295 0.3678 0.3288 0.3288 0.2099
0.2099 0.1468 0.1247 0.0995 0.0275 0.0391 0.0391 0.0508 0.0563 0.0574
0.0824 0.0687 0.0687 0.0748 0.0748
free energy = -0.955817257701E+02 energy without entropy= -0.950295877791E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 27) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.2779617E-03 (-0.1206651E-03)
number of electron 98.0000018 magnetization
augmentation part 8.7815963 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3757
2.4055 1.0180 1.0180 0.8612 0.8612 0.5781 0.5781 0.3640 0.3249 0.3249
0.2116 0.2116 0.1469 0.1247 0.0995 0.0275 0.0391 0.0391 0.0508 0.0563
0.0574 0.0825 0.0687 0.0687 0.0748 0.0748
free energy = -0.955814478085E+02 energy without entropy= -0.950369002915E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 28) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.5408352E-03 (-0.1359127E-04)
number of electron 98.0000018 magnetization
augmentation part 8.7815651 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3935
2.4591 1.1699 1.1699 0.8942 0.8942 0.6455 0.6455 0.3896 0.3221 0.3221
0.2805 0.2100 0.2100 0.1468 0.1247 0.0995 0.0275 0.0391 0.0391 0.0508
0.0563 0.0574 0.0825 0.0687 0.0687 0.0748 0.0748
free energy = -0.955819886436E+02 energy without entropy= -0.950377542573E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 29) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.8086734E-04 (-0.5523429E-05)
number of electron 98.0000018 magnetization
augmentation part 8.7802920 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4183
2.5268 1.6900 1.0533 0.8886 0.8886 0.6790 0.6790 0.5577 0.4231 0.3225
0.3225 0.2515 0.2098 0.2098 0.1468 0.1247 0.0275 0.0995 0.0391 0.0391
0.0508 0.0563 0.0574 0.0825 0.0687 0.0687 0.0748 0.0748
free energy = -0.955820695110E+02 energy without entropy= -0.950363796988E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 30) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.1065709E-03 (-0.2515796E-05)
number of electron 98.0000018 magnetization
augmentation part 8.7809103 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4314
2.5945 1.8139 1.0432 0.9086 0.9086 0.7632 0.7632 0.5176 0.5176 0.3567
0.3235 0.3235 0.2456 0.2099 0.2099 0.1468 0.1247 0.0275 0.0995 0.0391
0.0391 0.0508 0.0563 0.0574 0.0825 0.0687 0.0687 0.0748 0.0748
free energy = -0.955821760818E+02 energy without entropy= -0.950370765620E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 31) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.5255609E-04 (-0.1563995E-05)
number of electron 98.0000018 magnetization
augmentation part 8.7809047 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4322
2.6012 1.7747 0.8967 0.8967 0.8932 0.8932 0.8851 0.5952 0.5952 0.3782
0.3231 0.3231 0.2550 0.2252 0.2097 0.2097 0.1468 0.1247 0.0275 0.0995
0.0391 0.0391 0.0508 0.0563 0.0574 0.0825 0.0687 0.0687 0.0748 0.0748
free energy = -0.955822286379E+02 energy without entropy= -0.950372228432E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 32) ---------------------------------------
eigenvalue-minimisations : 81
total energy-change (2. order) :-0.3142715E-04 (-0.1118677E-05)
number of electron 98.0000018 magnetization
augmentation part 8.7803345 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4671
2.6910 2.1241 1.1697 1.1697 0.8991 0.8991 0.6829 0.6829 0.6447 0.5766
0.3937 0.3227 0.3227 0.2531 0.2100 0.2100 0.2182 0.1468 0.1247 0.0275
0.0995 0.0391 0.0391 0.0508 0.0563 0.0574 0.0825 0.0687 0.0687 0.0748
0.0748
free energy = -0.955822600651E+02 energy without entropy= -0.950367753341E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 33) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.7434042E-04 (-0.1552336E-05)
number of electron 98.0000018 magnetization
augmentation part 8.7806560 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4876
2.9203 2.3085 1.1758 1.1758 0.8946 0.8946 0.9219 0.6584 0.6584 0.6139
0.4357 0.3976 0.3226 0.3226 0.2529 0.2100 0.2100 0.2185 0.1468 0.1247
0.0995 0.0275 0.0391 0.0391 0.0508 0.0563 0.0574 0.0825 0.0687 0.0687
0.0748 0.0748
free energy = -0.955823344055E+02 energy without entropy= -0.950365600198E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 34) ---------------------------------------
eigenvalue-minimisations : 81
total energy-change (2. order) :-0.2900111E-04 (-0.5751732E-06)
number of electron 98.0000018 magnetization
augmentation part 8.7805833 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5433
3.6632 2.5262 1.6041 1.1247 1.0220 1.0220 0.8931 0.8931 0.6552 0.6552
0.5158 0.4222 0.3843 0.3226 0.3226 0.2531 0.2100 0.2100 0.2183 0.1468
0.1247 0.0275 0.0995 0.0391 0.0391 0.0508 0.0563 0.0574 0.0825 0.0687
0.0687 0.0748 0.0748
free energy = -0.955823634066E+02 energy without entropy= -0.950366831773E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 35) ---------------------------------------
eigenvalue-minimisations : 90
total energy-change (2. order) :-0.2903521E-04 (-0.5435744E-06)
number of electron 98.0000018 magnetization
augmentation part 8.7803838 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5781
4.3434 2.5917 1.6265 1.3836 1.0438 1.0438 0.8910 0.8910 0.6545 0.6545
0.6499 0.5277 0.4024 0.4024 0.3226 0.3226 0.2531 0.2100 0.2100 0.2184
0.1468 0.1247 0.0275 0.0995 0.0391 0.0391 0.0508 0.0563 0.0574 0.0825
0.0687 0.0687 0.0748 0.0748
free energy = -0.955823924418E+02 energy without entropy= -0.950367927890E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 36) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.9567804E-05 (-0.3270344E-06)
number of electron 98.0000018 magnetization
augmentation part 8.7803838 magnetization
free energy = -0.955824020096E+02 energy without entropy= -0.950368932874E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201 0.7089 0.6991
(the norm of the test charge is 1.0000)
1-111.9493 2 -79.7724 3 -41.1618 4 -42.5480 5 -41.7476
6 -42.7948 7 -41.4480 8 -42.5359 9 -42.9867 10 -46.3029
11 -41.3902 12 -41.1600 13 -41.4477 14 -42.8191 15 -40.5279
16 -41.1659 17 -41.0646 18 -41.0543 19 -40.5060 20 -41.4201
21 -42.4998 22 -41.3943 23 -41.1633 24 -41.3080 25 -41.5420
26 -41.1700 27 -41.6621 28 -41.6802 29 -74.8501 30 -75.2276
31 -75.3095 32 -74.5986 33 -61.8107 34 -59.6827 35 -62.4740
36 -59.4924 37 -61.6195 38 -62.6837 39 -62.6667 40 -62.3710
E-fermi : -5.4269 XC(G=0): -2.4347 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.4818 2.00000
2 -26.4607 2.00000
3 -26.3123 2.00000
4 -26.2734 2.00000
5 -26.1727 2.00000
6 -23.6559 2.00000
7 -20.4014 2.00000
8 -18.1818 2.00000
9 -17.0453 2.00000
10 -16.6273 2.00000
11 -16.4262 2.00000
12 -15.9264 2.00000
13 -15.8491 2.00000
14 -15.8147 2.00000
15 -13.9362 2.00000
16 -13.8907 2.00000
17 -13.8238 2.00000
18 -13.6717 2.00000
19 -12.5292 2.00000
20 -10.9231 2.00000
21 -10.4594 2.00000
22 -9.9093 2.00000
23 -9.8976 2.00000
24 -9.8256 2.00000
25 -9.3496 2.00000
26 -9.2888 2.00000
27 -9.1576 2.00000
28 -7.7036 2.00000
29 -7.6524 2.00000
30 -7.5355 2.00000
31 -7.2306 2.00000
32 -7.1742 2.00000
33 -6.3938 2.00000
34 -6.3317 2.00000
35 -6.2932 2.00000
36 -6.2227 2.00000
37 -6.0721 2.00005
38 -5.7147 2.06052
39 -5.6883 2.06905
40 -5.6357 2.05823
41 -5.5819 1.96659
42 -5.5360 1.78808
43 -5.5098 1.63931
44 -5.4910 1.51239
45 -5.4881 1.49158
46 -5.4733 1.38093
47 -5.4383 1.09616
48 -5.4368 1.08316
49 -5.4315 1.03838
50 -5.4097 0.85451
51 -5.3939 0.72508
52 -5.3903 0.69583
53 -5.3827 0.63577
54 -5.3772 0.59299
55 -5.3628 0.48722
56 -5.3436 0.35797
57 -5.3246 0.24741
58 -5.3089 0.16881
59 -5.3061 0.15612
60 -5.2848 0.07292
61 -5.2771 0.04844
62 -5.2234 -0.05373
63 -5.2011 -0.06773
64 -5.1292 -0.05634
65 -5.0701 -0.03008
66 -5.0316 -0.01724
67 -4.9279 -0.00237
68 -4.7415 -0.00001
69 -4.6077 -0.00000
70 -4.2574 -0.00000
71 -3.3683 -0.00000
72 -3.3293 -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
-25.838 0.007 0.092 -0.084 -0.001 8.004 -0.003 -0.044
0.007 -25.779 -0.052 -0.076 0.087 -0.003 7.975 0.025
0.092 -0.052 -25.817 0.008 0.055 -0.044 0.025 7.993
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-0.001 0.087 0.055 0.014 -25.833 0.001 -0.042 -0.027
8.004 -0.003 -0.044 0.041 0.001 2.219 0.003 0.017
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0.041 0.036 -0.004 8.020 -0.007 -0.016 -0.015 0.001
0.001 -0.042 -0.027 -0.007 8.001 0.000 0.016 0.010
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total augmentation occupancy for first ion, spin component: 1
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0.010 0.008 0.003 -0.004 0.004 0.024 0.018 0.011 -0.012 0.012 -0.030 -0.009 0.195 -0.072 -0.150 -0.052
0.008 0.013 0.001 -0.005 0.007 0.018 0.039 0.002 -0.013 0.025 -0.038 -0.012 0.262 -0.222 -0.074 -0.072
0.003 0.001 0.004 -0.000 0.001 0.011 0.002 0.013 0.001 0.010 -0.009 -0.003 0.108 0.050 -0.059 -0.024
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-0.010 0.016 0.008 -0.001 0.009 0.031 0.025 0.009 -0.020 0.010 -0.081 -0.013 0.213 -0.121 -0.194 -0.069
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 24.09559 -450.89835 245.73414 11.35656 -185.05328 237.59947
Hartree 1423.93788 794.58591 1702.36315 -49.55078 -101.08826 167.07205
E(xc) -348.15245 -347.74456 -348.70857 0.42204 -0.77215 0.47946
Local -2537.72078 -1382.14192 -3032.35419 73.28660 277.65299 -403.59018
n-local -14.91853 -3.32738 -2.98747 -4.19285 -5.42724 0.99803
augment 190.00382 188.61755 189.32034 0.00780 0.38619 -0.54653
Kinetic 1223.74553 1176.90774 1218.08532 -35.66180 14.23741 -3.87699
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -26.9010711 -11.8931416 -16.4394230 -4.3324224 -0.0643460 -1.8646884
in kB -12.7704552 -5.6459028 -7.8041099 -2.0566841 -0.0305463 -0.8852034
external PRESSURE = -8.7401560 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.664E+02 -.237E+03 0.959E+02 -.674E+02 0.244E+03 -.984E+02 0.452E+00 -.609E+01 0.207E+01 0.134E-04 -.248E-02 -.976E-04
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0.145E+02 -.102E+02 0.917E+01 -.130E+02 0.107E+02 -.683E+01 -.221E+01 -.749E+00 -.366E+01 0.109E-02 -.666E-04 0.705E-03
0.467E+01 0.775E+01 0.760E+01 -.470E+01 -.769E+01 -.769E+01 0.488E-01 -.877E-01 0.145E+00 0.570E-03 0.508E-04 0.183E-03
-----------------------------------------------------------------------------------------------
0.124E+02 0.157E+02 0.140E+02 -.817E-13 -.124E-13 0.888E-15 -.124E+02 -.157E+02 -.140E+02 0.130E-02 0.511E-02 0.597E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.73600 7.41664 7.85737 -0.526467 0.244476 -0.414202
-9.05660 -0.13803 23.97462 -0.065944 -0.178683 -0.692908
3.38393 4.90253 3.57578 0.155940 0.348129 -0.174334
2.43898 13.29907 3.60982 0.001345 -0.021823 -0.024811
0.76233 9.48919 8.22467 -0.776092 -0.050305 -0.811117
2.46236 0.83553 9.73519 -0.097844 0.242074 -0.008369
7.21363 4.83597 12.32769 0.051344 0.066134 -0.246474
2.35814 14.03966 1.91422 0.029960 -0.020548 -0.003345
11.22602 3.71773 3.67711 0.133662 0.071394 -0.145446
5.48102 15.49180 0.66344 -0.877957 -2.311476 0.125533
5.59811 14.38467 4.78614 0.121573 -0.093678 0.133238
-0.27957 15.49456 7.41886 0.078784 0.041213 0.097888
6.49752 1.63633 4.05368 -0.080186 0.001174 0.009027
2.42088 13.62455 2.74709 -0.033867 0.067700 0.016912
6.44355 5.08285 1.49058 0.159654 0.387296 -0.134251
12.39017 5.84246 1.77944 0.083334 0.132734 -0.070028
7.08744 9.24342 14.65364 0.000503 -0.009865 0.000369
1.18626 4.59015 6.19713 0.555678 -0.451137 -0.305017
6.69905 5.78170 1.31458 -0.148974 -0.322533 0.139325
7.20095 1.84972 4.19592 0.151647 0.055658 0.010127
9.31786 6.23606 9.43177 0.432517 -0.565121 0.436497
5.05849 14.63802 4.33901 -0.171262 0.038904 -0.123607
12.73713 6.44627 1.48487 -0.084086 -0.126216 0.067191
14.62259 3.32905 0.15765 0.880276 0.458291 1.220109
1.76047 4.66238 14.08736 -0.374684 -0.319101 0.373163
3.68519 5.51979 3.22893 -0.143456 -0.389917 0.202394
5.64616 12.18615 7.91682 0.083050 0.762833 0.264268
13.89870 9.36813 6.27598 0.762508 0.084108 0.758464
5.82217 1.38881 0.59842 0.484136 1.300602 -0.096002
13.03900 -12.25507 -19.75307 6.352059 2.867017 -0.314349
-0.03444 18.62559 40.15731 -5.925611 -3.282128 0.294073
49.45837 -43.57281 28.45540 -0.227091 0.027707 -0.207597
1.91807 1.35390 10.60009 -0.134602 0.160024 0.122052
6.24569 2.47726 0.51229 0.401105 0.970081 -0.043156
3.60798 2.79045 5.03309 0.129159 0.387680 0.707699
8.47271 5.84227 8.83582 -0.045941 0.176897 0.203750
12.28520 3.35573 3.90635 0.287599 -0.067693 0.004536
36.38398 2.53842 -8.11074 -0.875696 -0.419653 -0.112017
15.60202 3.77448 17.47588 -0.767010 -0.232142 -1.312232
-47.02669 56.78304 -12.27526 0.020937 -0.030107 0.052650
-----------------------------------------------------------------------------------
total drift: 0.005297 -0.006934 0.001134
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -95.5824020096 eV
energy without entropy= -95.0368932874 energy(sigma->0) = -95.40056577
d Force =-0.1381216E+01[-0.163E+01,-0.114E+01] d Energy =-0.1302770E+01-0.784E-01
d Force = 0.3420754E+01[-0.705E-01, 0.691E+01] d Ewald = 0.3468745E+01-0.480E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.564E+01 g(Stress)= 0.000E+00
retain information from N= 5 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 6.0891
eigenvalue spectrum of G is 19.8131 10.1548 0.1698 0.1538 0.1538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.2685675E+00 (-0.2995227E+01)
number of electron 97.9999988 magnetization
augmentation part 8.7735204 magnetization
free energy = -0.953138249656E+02 energy without entropy= -0.947464294661E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 2) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.3740152E+01 (-0.6279665E+00)
number of electron 97.9999987 magnetization
augmentation part 8.5889390 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0421
0.0421
free energy = -0.990539770177E+02 energy without entropy= -0.991449100178E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 3) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.3494736E+01 (-0.4934231E+00)
number of electron 97.9999991 magnetization
augmentation part 8.8176282 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0583
0.0814 0.0352
free energy = -0.955592408293E+02 energy without entropy= -0.951052689890E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 4) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.2401920E+00 (-0.4406640E+00)
number of electron 97.9999995 magnetization
augmentation part 9.0107749 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0764
0.1585 0.0475 0.0231
free energy = -0.957994327826E+02 energy without entropy= -0.956760444128E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 5) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1762407E+00 (-0.6890589E-01)
number of electron 97.9999961 magnetization
augmentation part 8.3516259 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0849
0.2258 0.0638 0.0286 0.0214
free energy = -0.956231920419E+02 energy without entropy= -0.951657268309E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 6) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.3919232E+00 (-0.8656086E-01)
number of electron 97.9999990 magnetization
augmentation part 8.7411123 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1500
0.4278 0.2138 0.0563 0.0308 0.0214
free energy = -0.952312688487E+02 energy without entropy= -0.946811799359E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 7) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.2324047E+00 (-0.1020639E+00)
number of electron 97.9999990 magnetization
augmentation part 8.7405252 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1782
0.6676 0.2284 0.0677 0.0536 0.0307 0.0214
free energy = -0.954636735334E+02 energy without entropy= -0.949989081918E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 8) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1314882E+00 (-0.6774073E-01)
number of electron 97.9999992 magnetization
augmentation part 8.7832514 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1665
0.6864 0.2285 0.0856 0.0214 0.0306 0.0605 0.0523
free energy = -0.953321852883E+02 energy without entropy= -0.948104713167E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 9) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.9972046E-02 (-0.2090621E-01)
number of electron 97.9999993 magnetization
augmentation part 8.7763389 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1620
0.6973 0.2153 0.1814 0.0653 0.0537 0.0214 0.0309 0.0309
free energy = -0.953421573343E+02 energy without entropy= -0.948056491879E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 10) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.8648955E-02 (-0.1909358E-01)
number of electron 97.9999991 magnetization
augmentation part 8.8148482 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1979
0.7619 0.5238 0.2396 0.0709 0.0563 0.0526 0.0307 0.0214 0.0236
free energy = -0.953335083795E+02 energy without entropy= -0.947801574127E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 11) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.7832500E-02 (-0.1739276E-01)
number of electron 97.9999993 magnetization
augmentation part 8.7761220 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2135
0.9170 0.6357 0.2373 0.0995 0.0649 0.0553 0.0500 0.0306 0.0214 0.0231
free energy = -0.953413408796E+02 energy without entropy= -0.947975797231E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 12) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1271880E-01 (-0.7681680E-02)
number of electron 97.9999991 magnetization
augmentation part 8.7885155 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2514
1.2586 0.6968 0.2460 0.2460 0.0762 0.0636 0.0530 0.0499 0.0306 0.0214
0.0232
free energy = -0.953286220803E+02 energy without entropy= -0.947930383417E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 13) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.4469689E-02 (-0.3248580E-02)
number of electron 97.9999991 magnetization
augmentation part 8.7938279 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2742
1.5781 0.7197 0.3304 0.2476 0.1016 0.0734 0.0618 0.0533 0.0493 0.0306
0.0214 0.0232
free energy = -0.953330917695E+02 energy without entropy= -0.947901410986E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 14) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.3104412E-02 (-0.1740697E-02)
number of electron 97.9999990 magnetization
augmentation part 8.7757197 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2852
1.7706 0.7462 0.3771 0.2489 0.1698 0.0840 0.0711 0.0616 0.0532 0.0494
0.0306 0.0214 0.0232
free energy = -0.953299873579E+02 energy without entropy= -0.947806376068E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 15) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.1689523E-02 (-0.1367115E-02)
number of electron 97.9999990 magnetization
augmentation part 8.7829236 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2888
1.9039 0.7508 0.4418 0.2447 0.2300 0.0960 0.0758 0.0610 0.0610 0.0532
0.0494 0.0306 0.0214 0.0232
free energy = -0.953316768806E+02 energy without entropy= -0.947808074480E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 16) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.9668825E-03 (-0.1167591E-02)
number of electron 97.9999989 magnetization
augmentation part 8.7686507 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2908
1.9874 0.7563 0.4922 0.2670 0.2670 0.1406 0.0868 0.0214 0.0306 0.0232
0.0718 0.0619 0.0493 0.0533 0.0533
free energy = -0.953307099981E+02 energy without entropy= -0.947795922488E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 17) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.3882119E-03 (-0.5918349E-03)
number of electron 97.9999989 magnetization
augmentation part 8.7621249 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3095
2.1276 0.7106 0.7106 0.3984 0.2544 0.2013 0.1056 0.0214 0.0306 0.0232
0.0804 0.0716 0.0612 0.0493 0.0532 0.0532
free energy = -0.953303217863E+02 energy without entropy= -0.947774650894E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 18) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.2377256E-03 (-0.3832637E-03)
number of electron 97.9999989 magnetization
augmentation part 8.7656667 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3171
2.2166 0.8277 0.7227 0.4696 0.2424 0.2338 0.1391 0.0959 0.0214 0.0306
0.0232 0.0802 0.0705 0.0616 0.0492 0.0528 0.0528
free energy = -0.953305595118E+02 energy without entropy= -0.947795180465E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 19) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1707527E-03 (-0.3617130E-03)
number of electron 97.9999989 magnetization
augmentation part 8.7644721 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3170
2.2472 0.9475 0.6464 0.5629 0.2511 0.2511 0.1760 0.1047 0.0214 0.0306
0.0232 0.0843 0.0740 0.0695 0.0615 0.0493 0.0530 0.0530
free energy = -0.953303887591E+02 energy without entropy= -0.947774896252E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 20) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1702084E-03 (-0.2212074E-03)
number of electron 97.9999989 magnetization
augmentation part 8.7630203 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3171
2.2952 0.9854 0.6366 0.6366 0.2727 0.2727 0.1992 0.1209 0.0968 0.0214
0.0306 0.0232 0.0796 0.0715 0.0655 0.0616 0.0492 0.0529 0.0529
free energy = -0.953302185507E+02 energy without entropy= -0.947775406435E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 21) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1439741E-03 (-0.1444621E-03)
number of electron 97.9999989 magnetization
augmentation part 8.7631426 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3210
2.3278 1.0238 0.7083 0.7083 0.3271 0.2778 0.2216 0.1493 0.1044 0.0214
0.0306 0.0232 0.0836 0.0763 0.0699 0.0616 0.0493 0.0528 0.0528 0.0509
free energy = -0.953303625248E+02 energy without entropy= -0.947777001073E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 22) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) : 0.1696574E-03 (-0.5037933E-04)
number of electron 97.9999989 magnetization
augmentation part 8.7650453 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3302
2.3872 0.8877 0.8877 0.8591 0.4117 0.2553 0.2553 0.1829 0.1335 0.1014
0.0214 0.0306 0.0232 0.0831 0.0749 0.0700 0.0615 0.0492 0.0530 0.0530
0.0520
free energy = -0.953301928674E+02 energy without entropy= -0.947769471345E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 23) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.1030966E-03 (-0.9161124E-05)
number of electron 97.9999989 magnetization
augmentation part 8.7660228 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3618
2.4714 1.2225 1.2225 0.6116 0.6116 0.3329 0.2781 0.2311 0.1770 0.1284
0.1012 0.0214 0.0306 0.0232 0.0830 0.0750 0.0699 0.0615 0.0493 0.0530
0.0530 0.0517
free energy = -0.953302959640E+02 energy without entropy= -0.947769289690E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 24) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.9729596E-04 (-0.4232575E-05)
number of electron 97.9999990 magnetization
augmentation part 8.7674771 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3629
2.4969 1.2763 1.2763 0.6466 0.6466 0.3469 0.2762 0.2336 0.1733 0.1733
0.1272 0.1012 0.0214 0.0306 0.0232 0.0830 0.0750 0.0700 0.0615 0.0493
0.0530 0.0530 0.0517
free energy = -0.953303932599E+02 energy without entropy= -0.947772934636E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 25) ---------------------------------------
eigenvalue-minimisations : 81
total energy-change (2. order) :-0.5363448E-04 (-0.4715281E-05)
number of electron 97.9999990 magnetization
augmentation part 8.7666545 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3717
2.5378 1.4826 1.2414 0.7149 0.7149 0.3798 0.2849 0.2790 0.2308 0.1779
0.1281 0.1011 0.0214 0.0306 0.0232 0.0829 0.0699 0.0754 0.0754 0.0615
0.0493 0.0530 0.0530 0.0517
free energy = -0.953304468944E+02 energy without entropy= -0.947781195254E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 26) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.5567691E-05 (-0.2481197E-05)
number of electron 97.9999990 magnetization
augmentation part 8.7666545 magnetization
free energy = -0.953304524621E+02 energy without entropy= -0.947777510914E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201 0.7089 0.6991
(the norm of the test charge is 1.0000)
1-111.9546 2 -79.7653 3 -41.2592 4 -42.5532 5 -41.7384
6 -42.7630 7 -41.4555 8 -42.5423 9 -42.9117 10 -45.5462
11 -41.2802 12 -41.1718 13 -41.4082 14 -42.8274 15 -40.5940
16 -41.1657 17 -41.0706 18 -41.0439 19 -40.5724 20 -41.3811
21 -42.4608 22 -41.2816 23 -41.1632 24 -41.3181 25 -41.5527
26 -41.2664 27 -41.5849 28 -41.6666 29 -74.8207 30 -75.1993
31 -75.2806 32 -74.6095 33 -61.8247 34 -59.7004 35 -62.4876
36 -59.5049 37 -61.6402 38 -62.7062 39 -62.6702 40 -62.3775
E-fermi : -5.4315 XC(G=0): -2.4350 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.4871 2.00000
2 -26.4658 2.00000
3 -26.3181 2.00000
4 -26.2789 2.00000
5 -26.1779 2.00000
6 -23.4549 2.00000
7 -20.3962 2.00000
8 -18.0836 2.00000
9 -17.0258 2.00000
10 -16.4582 2.00000
11 -16.1319 2.00000
12 -15.8784 2.00000
13 -15.8337 2.00000
14 -15.7930 2.00000
15 -13.9333 2.00000
16 -13.8956 2.00000
17 -13.8287 2.00000
18 -13.7082 2.00000
19 -12.5381 2.00000
20 -10.9177 2.00000
21 -10.4070 2.00000
22 -9.9867 2.00000
23 -9.8980 2.00000
24 -9.7591 2.00000
25 -9.3941 2.00000
26 -9.2068 2.00000
27 -9.0697 2.00000
28 -7.7093 2.00000
29 -7.6520 2.00000
30 -7.5401 2.00000
31 -7.2565 2.00000
32 -7.0984 2.00000
33 -6.3713 2.00000
34 -6.3062 2.00000
35 -6.2405 2.00000
36 -6.2037 2.00000
37 -6.0058 2.00038
38 -5.7256 2.05790
39 -5.6979 2.06788
40 -5.6408 2.05858
41 -5.5880 1.97087
42 -5.5408 1.78897
43 -5.5130 1.63011
44 -5.4946 1.50523
45 -5.4917 1.48431
46 -5.4758 1.36501
47 -5.4429 1.09573
48 -5.4415 1.08425
49 -5.4371 1.04757
50 -5.4135 0.84852
51 -5.3981 0.72181
52 -5.3937 0.68630
53 -5.3874 0.63678
54 -5.3822 0.59601
55 -5.3686 0.49524
56 -5.3506 0.37356
57 -5.3281 0.24112
58 -5.3149 0.17556
59 -5.3117 0.16066
60 -5.2937 0.08778
61 -5.2796 0.04207
62 -5.2279 -0.05382
63 -5.2126 -0.06474
64 -5.1339 -0.05636
65 -5.0715 -0.02884
66 -5.0332 -0.01642
67 -4.9249 -0.00200
68 -4.7331 -0.00001
69 -4.6803 -0.00000
70 -4.2620 -0.00000
71 -3.4861 -0.00000
72 -3.3307 -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
-25.843 0.006 0.092 -0.084 -0.002 8.006 -0.003 -0.044
0.006 -25.783 -0.052 -0.075 0.087 -0.003 7.977 0.025
0.092 -0.052 -25.821 0.008 0.056 -0.044 0.025 7.995
-0.084 -0.075 0.008 -25.876 0.014 0.041 0.036 -0.004
-0.002 0.087 0.056 0.014 -25.837 0.001 -0.042 -0.027
8.006 -0.003 -0.044 0.041 0.001 2.218 0.003 0.017
-0.003 7.977 0.025 0.036 -0.042 0.003 2.230 -0.009
-0.044 0.025 7.995 -0.004 -0.027 0.017 -0.009 2.222
0.041 0.036 -0.004 8.022 -0.006 -0.016 -0.015 0.001
0.001 -0.042 -0.027 -0.006 8.004 0.000 0.016 0.010
-0.004 -0.004 -0.000 0.002 -0.002 0.015 0.017 -0.001
0.015 0.017 -0.000 -0.004 0.009 -0.027 -0.031 0.002
-0.002 -0.001 0.001 -0.000 0.001 0.007 0.008 0.005
-0.000 -0.001 -0.001 -0.002 -0.000 -0.001 -0.010 0.006
-0.001 -0.000 0.001 -0.001 -0.002 -0.010 -0.001 -0.003
-0.003 -0.001 0.001 -0.000 0.002 0.011 0.013 0.009
-0.000 -0.002 -0.002 -0.003 -0.000 -0.002 -0.017 0.011
-0.002 -0.000 0.002 -0.002 -0.004 -0.017 -0.002 -0.005
total augmentation occupancy for first ion, spin component: 1
2.003 0.002 0.000 -0.001 0.001 0.010 0.008 0.003 -0.004 0.004 -0.010 -0.013 0.072 -0.033 0.007 -0.036
0.002 2.003 0.001 -0.001 0.001 0.008 0.014 0.001 -0.005 0.007 -0.012 -0.015 0.079 -0.019 -0.033 -0.039
0.000 0.001 2.001 0.000 -0.000 0.003 0.001 0.004 -0.000 0.001 -0.001 -0.001 -0.002 -0.012 -0.017 0.004
-0.001 -0.001 0.000 2.002 -0.000 -0.004 -0.005 -0.000 0.005 -0.001 0.005 0.004 -0.034 0.028 0.008 0.016
0.001 0.001 -0.000 -0.000 2.002 0.004 0.007 0.001 -0.001 0.008 -0.006 -0.009 0.022 -0.036 -0.018 -0.008
0.010 0.008 0.003 -0.004 0.004 0.024 0.018 0.011 -0.012 0.012 -0.030 -0.009 0.195 -0.072 -0.150 -0.052
0.008 0.014 0.001 -0.005 0.007 0.018 0.039 0.002 -0.013 0.025 -0.038 -0.012 0.263 -0.223 -0.074 -0.072
0.003 0.001 0.004 -0.000 0.001 0.011 0.002 0.013 0.001 0.010 -0.009 -0.003 0.108 0.050 -0.059 -0.025
-0.004 -0.005 -0.000 0.005 -0.001 -0.012 -0.013 0.001 0.011 -0.001 0.030 0.005 -0.073 0.091 0.087 0.023
0.004 0.007 0.001 -0.001 0.008 0.012 0.025 0.010 -0.001 0.030 -0.017 -0.009 0.246 -0.095 -0.019 -0.062
-0.010 -0.012 -0.001 0.005 -0.006 -0.030 -0.038 -0.009 0.030 -0.017 1.998 0.016 -0.139 0.132 0.140 0.130
-0.013 -0.015 -0.001 0.004 -0.009 -0.009 -0.012 -0.003 0.005 -0.009 0.016 0.005 -0.102 0.057 0.040 0.030
0.072 0.079 -0.002 -0.034 0.022 0.195 0.263 0.108 -0.073 0.246 -0.139 -0.102 2.507 -1.074 -0.843 -0.642
-0.033 -0.019 -0.012 0.028 -0.036 -0.072 -0.223 0.050 0.091 -0.095 0.132 0.057 -1.074 1.583 0.312 0.305
0.007 -0.033 -0.017 0.008 -0.018 -0.150 -0.074 -0.059 0.087 -0.019 0.140 0.040 -0.843 0.312 1.085 0.215
-0.036 -0.039 0.004 0.016 -0.008 -0.052 -0.072 -0.025 0.023 -0.062 0.130 0.030 -0.642 0.305 0.215 0.182
0.016 0.004 0.009 -0.013 0.019 0.026 0.049 -0.001 -0.022 0.025 -0.092 -0.018 0.303 -0.290 -0.122 -0.097
-0.010 0.016 0.008 -0.001 0.009 0.031 0.025 0.009 -0.020 0.010 -0.081 -0.013 0.213 -0.121 -0.194 -0.069
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 22.50619 -459.60938 245.87507 11.17740 -187.48668 233.79204
Hartree 1423.19786 789.33108 1699.70792 -47.17852 -102.77762 163.80795
E(xc) -347.80418 -347.34112 -348.32951 0.41119 -0.77566 0.46067
Local -2534.75578 -1371.42236 -3029.16058 70.36883 281.28359 -395.87720
n-local -13.71940 -2.51395 -2.19635 -3.97941 -5.64021 1.29815
augment 189.95677 188.74143 189.26873 0.03686 0.45722 -0.54230
Kinetic 1221.05568 1175.68623 1216.11202 -35.86625 15.15175 -4.76595
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -27.4550056 -15.0202112 -16.6148308 -5.0299052 0.2124034 -1.8266437
in kB -13.0334185 -7.1303828 -7.8873793 -2.3877926 0.1008320 -0.8671428
external PRESSURE = -9.3503935 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.663E+02 -.238E+03 0.960E+02 -.673E+02 0.244E+03 -.985E+02 0.436E+00 -.609E+01 0.208E+01 0.927E-02 -.170E-01 0.424E-02
-.211E+02 0.525E+02 -.178E+02 0.216E+02 -.523E+02 0.202E+02 -.509E+00 -.164E+00 -.304E+01 -.248E-02 -.970E-02 0.301E-02
0.937E+01 0.104E+01 -.550E+01 -.114E+02 -.499E+01 0.775E+01 0.198E+01 0.394E+01 -.221E+01 0.894E-03 -.755E-03 0.317E-03
0.412E+01 0.154E+02 -.158E+02 -.408E+01 -.163E+02 0.181E+02 -.391E-01 0.849E+00 -.228E+01 0.121E-02 0.663E-03 -.112E-02
0.243E+00 -.258E+01 -.333E+01 -.918E+00 0.253E+01 0.264E+01 -.813E-01 -.179E-02 -.929E-01 -.134E-02 -.389E-03 -.139E-02
-.130E+02 0.245E+02 0.277E+02 0.153E+02 -.266E+02 -.316E+02 -.252E+01 0.240E+01 0.392E+01 0.162E-02 -.798E-03 0.453E-03
-.274E+01 -.507E+01 -.442E+01 0.278E+01 0.510E+01 0.421E+01 0.153E-01 0.337E-01 -.376E-01 -.925E-03 -.686E-03 0.343E-03
0.726E+01 0.264E+01 0.166E+02 -.742E+01 -.162E+01 -.187E+02 0.191E+00 -.104E+01 0.207E+01 0.190E-02 0.720E-03 -.130E-02
0.339E+02 -.110E+02 0.889E+01 -.383E+02 0.126E+02 -.998E+01 0.473E+01 -.159E+01 0.986E+00 0.277E-02 -.802E-03 0.105E-02
0.191E+02 0.762E+02 -.863E+01 -.213E+02 -.821E+02 0.896E+01 0.256E+01 0.669E+01 -.435E+00 -.244E-02 0.141E-02 -.411E-02
-.161E+02 0.203E+02 -.107E+02 0.194E+02 -.218E+02 0.135E+02 -.354E+01 0.166E+01 -.298E+01 -.203E-03 0.181E-03 -.119E-02
0.470E+01 0.975E+01 0.391E+01 -.466E+01 -.969E+01 -.382E+01 0.303E-01 -.189E-01 0.401E-02 0.167E-03 0.189E-04 -.109E-02
0.931E+01 0.972E+01 0.471E+01 -.140E+02 -.111E+02 -.563E+01 0.472E+01 0.144E+01 0.964E+00 -.719E-03 0.322E-03 -.845E-03
0.429E+01 0.108E+02 0.194E+01 -.422E+01 -.109E+02 -.212E+01 -.105E+00 0.199E+00 0.204E+00 0.150E-02 0.705E-03 -.118E-02
0.221E+01 0.261E+01 -.411E+01 -.383E+01 -.718E+01 0.515E+01 0.167E+01 0.464E+01 -.108E+01 -.667E-03 -.131E-02 0.214E-03
0.109E+02 0.669E+01 -.251E+01 -.130E+02 -.105E+02 0.434E+01 0.226E+01 0.396E+01 -.190E+01 -.129E-03 -.541E-03 0.984E-03
-.103E+01 -.369E+01 -.298E+00 0.103E+01 0.367E+01 0.289E+00 0.173E-02 0.817E-02 0.901E-02 -.506E-03 0.638E-03 -.448E-04
0.555E+01 -.863E+01 -.254E+01 -.504E+01 0.820E+01 0.227E+01 0.886E-01 -.561E-01 -.598E-01 0.283E-03 0.419E-03 -.634E-03
-.103E+02 -.307E+02 0.638E+01 0.120E+02 0.352E+02 -.752E+01 -.167E+01 -.454E+01 0.120E+01 -.608E-03 -.125E-02 0.512E-03
-.294E+02 -.159E+01 -.158E+01 0.341E+02 0.302E+01 0.249E+01 -.470E+01 -.142E+01 -.922E+00 -.680E-03 0.377E-03 -.677E-03
-.508E+02 -.755E+01 -.412E+02 0.552E+02 0.879E+01 0.445E+02 -.405E+01 -.186E+01 -.289E+01 -.224E-02 -.226E-03 -.245E-02
0.140E+02 0.688E+01 0.115E+02 -.172E+02 -.539E+01 -.141E+02 0.352E+01 -.165E+01 0.287E+01 -.101E-03 0.438E-03 -.135E-02
-.785E+01 -.244E+02 0.118E+02 0.101E+02 0.283E+02 -.137E+02 -.229E+01 -.396E+01 0.196E+01 -.395E-04 -.375E-03 0.702E-03
0.791E+01 0.156E+01 0.750E+01 -.715E+01 -.117E+01 -.653E+01 0.132E+00 0.675E-01 0.240E+00 0.542E-03 -.357E-03 0.142E-03
0.206E+01 -.107E+02 0.202E+01 -.239E+01 0.103E+02 -.171E+01 -.504E-01 -.186E-01 0.633E-01 0.156E-02 -.120E-02 0.287E-03
-.585E+01 -.295E+02 0.114E+02 0.782E+01 0.334E+02 -.137E+02 -.194E+01 -.399E+01 0.225E+01 0.470E-03 -.884E-03 0.269E-03
0.174E+01 0.964E+01 0.148E+01 -.167E+01 -.898E+01 -.125E+01 0.654E-02 -.701E-02 -.113E-01 0.234E-03 -.125E-02 -.223E-03
0.468E+00 -.259E+01 0.498E+00 0.205E+00 0.266E+01 0.169E+00 0.717E-01 0.139E-01 0.720E-01 -.125E-02 -.841E-03 -.905E-03
0.602E+01 0.143E+03 -.306E+02 -.829E+01 -.149E+03 0.311E+02 0.185E+01 0.436E+01 -.401E+00 -.148E-01 0.471E-02 -.215E-01
0.732E+02 0.327E+02 -.133E+02 -.776E+02 -.347E+02 0.135E+02 0.105E+02 0.469E+01 -.545E+00 -.141E-02 0.342E-02 -.341E-03
-.282E+02 -.575E+02 -.171E+01 0.319E+02 0.610E+02 0.157E+01 -.922E+01 -.662E+01 0.423E+00 0.914E-02 0.723E-02 0.775E-04
0.359E+02 0.236E+02 0.526E+02 -.360E+02 -.234E+02 -.535E+02 -.292E-01 -.224E+00 0.639E+00 0.666E-03 -.324E-02 0.836E-02
0.171E+02 0.218E+02 -.212E+02 -.247E+02 -.154E+02 0.353E+02 0.752E+01 -.628E+01 -.141E+02 0.769E-02 -.238E-03 0.103E-01
-.976E+02 -.174E+03 0.112E+02 0.108E+03 0.199E+03 -.128E+02 -.987E+01 -.247E+02 0.165E+01 -.119E-01 -.686E-02 -.883E-02
0.229E+02 0.854E+00 -.696E+01 -.228E+02 -.186E+01 0.554E+01 -.167E+00 0.144E+01 0.204E+01 0.348E-02 0.916E-03 -.276E-02
-.514E+02 0.137E+03 -.803E+02 0.464E+02 -.144E+03 0.773E+02 0.509E+01 0.679E+01 0.338E+01 -.624E-03 0.226E-02 -.443E-02
-.140E+02 0.143E+02 -.313E+01 0.293E+02 -.205E+02 0.777E+01 -.152E+02 0.617E+01 -.468E+01 -.231E-02 0.176E-02 0.920E-03
-.154E+02 0.277E+01 -.336E+01 0.168E+02 -.218E+01 0.320E+01 -.220E+01 -.109E+01 0.228E+00 0.246E-04 0.710E-02 -.806E-02
0.146E+02 -.102E+02 0.935E+01 -.132E+02 0.108E+02 -.703E+01 -.214E+01 -.811E+00 -.361E+01 0.997E-03 -.715E-03 0.605E-03
0.468E+01 0.775E+01 0.759E+01 -.470E+01 -.769E+01 -.768E+01 0.494E-01 -.900E-01 0.148E+00 0.901E-03 -.110E-02 0.113E-02
-----------------------------------------------------------------------------------------------
0.129E+02 0.169E+02 0.139E+02 -.133E-13 -.240E-13 -.178E-14 -.129E+02 -.169E+02 -.139E+02 -.547E-04 -.172E-01 -.305E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.73600 7.41664 7.85737 -0.530440 0.265757 -0.420082
-9.05112 -0.09021 23.98412 -0.032417 0.010777 -0.712765
3.38648 4.90810 3.57277 -0.024304 -0.017442 0.031250
2.43901 13.29911 3.60947 0.000815 -0.023602 -0.019277
0.76868 9.48996 8.23120 -0.757321 -0.049102 -0.791550
2.45969 0.83874 9.73301 -0.158860 0.303515 0.056059
7.21364 4.83601 12.32734 0.050313 0.065337 -0.245154
2.35825 14.03940 1.91447 0.029827 -0.016875 -0.010579
11.22225 3.71934 3.67583 0.340559 -0.001511 -0.098974
5.46446 15.44774 0.66670 0.296065 0.790021 -0.108545
5.60461 14.38151 4.79174 -0.319266 0.112087 -0.230814
-0.27988 15.49454 7.41862 0.075124 0.041230 0.096576
6.49540 1.63597 4.05364 0.056153 0.043574 0.035059
2.42073 13.62483 2.74719 -0.033628 0.065501 0.018828
6.44550 5.08796 1.48914 0.039529 0.061477 -0.050204
12.39012 5.84235 1.77947 0.086146 0.138265 -0.072703
7.08744 9.24337 14.65364 0.000085 -0.009706 0.000466
1.19208 4.58510 6.19304 0.592837 -0.485482 -0.334565
6.69711 5.77671 1.31602 -0.029201 0.008523 0.057761
7.20296 1.85043 4.19639 0.010346 0.015447 -0.016084
9.32105 6.23444 9.43417 0.296170 -0.619399 0.337169
5.05185 14.64117 4.33354 0.267396 -0.167024 0.241319
12.73717 6.44637 1.48484 -0.087523 -0.132363 0.070077
14.62355 3.32959 0.15242 0.884542 0.458177 1.208824
1.75799 4.66067 14.08827 -0.383472 -0.324363 0.376151
3.68275 5.51347 3.23246 0.037001 -0.022772 -0.003508
5.64209 12.14683 7.90085 0.072698 0.650047 0.218891
13.89204 9.36809 6.26869 0.743807 0.083611 0.738568
5.82861 1.40705 0.59677 -0.440466 -1.123661 0.066732
13.02843 -12.26311 -19.74798 6.026609 2.698016 -0.299991
-0.01306 18.62787 40.16156 -5.560926 -3.154798 0.278621
49.45925 -43.57287 28.45647 -0.205646 0.027014 -0.175094
1.91400 1.35783 10.60224 -0.111595 0.137792 0.052442
6.25549 2.50276 0.51030 0.139830 0.298596 -0.002343
3.56133 2.79998 5.00933 -0.073442 0.433907 0.621073
8.47038 5.84156 8.83480 0.087315 0.204630 0.306211
12.28973 3.35403 3.90738 0.082469 0.004252 -0.042564
36.42225 2.52696 -8.07828 -0.739902 -0.504569 0.057588
15.60092 3.77388 17.47228 -0.747980 -0.233782 -1.289209
-47.02658 56.78272 -12.27483 0.020753 -0.031102 0.054341
-----------------------------------------------------------------------------------
total drift: 0.018336 -0.000689 -0.000581
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -95.3304524621 eV
energy without entropy= -94.7777510914 energy(sigma->0) = -95.14621867
d Force =-0.2442414E+00[-0.345E+00,-0.144E+00] d Energy =-0.2519495E+00 0.771E-02
d Force = 0.1017258E+02[ 0.961E+01, 0.107E+02] d Ewald = 0.1015950E+02 0.131E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.478E+01 g(Stress)= 0.000E+00
retain information from N= 6 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 44.5840
eigenvalue spectrum of G is250.7108 14.0127 2.1090 0.2992 0.1412 0.2313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.3045184E+00 (-0.1183896E+02)
number of electron 97.9999991 magnetization
augmentation part 8.7665032 magnetization
free energy = -0.950259285218E+02 energy without entropy= -0.945222797963E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 2) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.3242851E+01 (-0.1081658E+01)
number of electron 97.9999971 magnetization
augmentation part 8.5467248 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0611
0.0611
free energy = -0.982687798116E+02 energy without entropy= -0.980167019134E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 3) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2410470E+01 (-0.8158510E+00)
number of electron 97.9999992 magnetization
augmentation part 9.2165535 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0804
0.1215 0.0393
free energy = -0.958583102010E+02 energy without entropy= -0.955904770092E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 4) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.2760368E+00 (-0.4408705E+00)
number of electron 97.9999985 magnetization
augmentation part 8.4789667 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1086
0.2396 0.0580 0.0283
free energy = -0.955822734266E+02 energy without entropy= -0.951568610657E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 5) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2377464E+00 (-0.4262104E+00)
number of electron 97.9999985 magnetization
augmentation part 8.6125923 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1351
0.4082 0.0727 0.0357 0.0236
free energy = -0.958200198087E+02 energy without entropy= -0.956035640202E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 6) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.2313062E+00 (-0.2889932E+00)
number of electron 97.9999985 magnetization
augmentation part 8.8515755 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1451
0.5264 0.0917 0.0421 0.0421 0.0235
free energy = -0.955887135617E+02 energy without entropy= -0.952201085928E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 7) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1729491E+00 (-0.1589431E+00)
number of electron 97.9999983 magnetization
augmentation part 8.7352358 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1551
0.6257 0.1480 0.0638 0.0347 0.0347 0.0238
free energy = -0.954157644811E+02 energy without entropy= -0.949000417610E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 8) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.4373836E-02 (-0.2297761E+00)
number of electron 97.9999993 magnetization
augmentation part 8.8116942 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1594
0.7060 0.1995 0.0606 0.0606 0.0362 0.0241 0.0291
free energy = -0.954201383172E+02 energy without entropy= -0.950234515666E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 9) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1568688E+00 (-0.7114137E-01)
number of electron 97.9999992 magnetization
augmentation part 8.8383411 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1629
0.7422 0.2090 0.1494 0.0636 0.0506 0.0240 0.0324 0.0324
free energy = -0.952632695049E+02 energy without entropy= -0.947826054190E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 10) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1722016E-01 (-0.1235636E-01)
number of electron 97.9999992 magnetization
augmentation part 8.8059396 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1639
0.7625 0.2181 0.2181 0.0734 0.0639 0.0497 0.0240 0.0341 0.0316
free energy = -0.952804896626E+02 energy without entropy= -0.947924294583E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 11) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1025301E-01 (-0.1439822E-01)
number of electron 97.9999991 magnetization
augmentation part 8.8126934 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1738
0.7707 0.2719 0.2719 0.1629 0.0637 0.0585 0.0490 0.0240 0.0325 0.0325
free energy = -0.952702366561E+02 energy without entropy= -0.947858360996E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 12) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.4508185E-02 (-0.6980094E-02)
number of electron 97.9999991 magnetization
augmentation part 8.8361161 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2205
0.7098 0.5986 0.5986 0.1839 0.0777 0.0240 0.0326 0.0326 0.0485 0.0613
0.0580
free energy = -0.952747448412E+02 energy without entropy= -0.947744507691E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 13) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.9918030E-02 (-0.7666344E-02)
number of electron 97.9999990 magnetization
augmentation part 8.8010477 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2591
0.9791 0.9791 0.5207 0.1920 0.1139 0.0240 0.0326 0.0326 0.0663 0.0663
0.0491 0.0534
free energy = -0.952846628710E+02 energy without entropy= -0.947851022594E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 14) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2040530E-02 (-0.1382728E-01)
number of electron 97.9999988 magnetization
augmentation part 8.7641195 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2945
1.6369 0.9300 0.4556 0.2439 0.1621 0.0822 0.0240 0.0326 0.0326 0.0635
0.0635 0.0493 0.0522
free energy = -0.952826223409E+02 energy without entropy= -0.947365836621E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 15) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1081935E-02 (-0.5338351E-02)
number of electron 97.9999988 magnetization
augmentation part 8.7432554 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3049
1.9119 0.9456 0.3665 0.3665 0.1716 0.1107 0.0781 0.0240 0.0326 0.0326
0.0632 0.0632 0.0491 0.0523
free energy = -0.952837042756E+02 energy without entropy= -0.947282363127E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 16) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.2809553E-02 (-0.2277343E-02)
number of electron 97.9999987 magnetization
augmentation part 8.7332225 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3109
2.0677 0.9607 0.4065 0.4065 0.1742 0.1673 0.0925 0.0240 0.0326 0.0326
0.0726 0.0624 0.0624 0.0493 0.0519
free energy = -0.952808947222E+02 energy without entropy= -0.947287900555E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 17) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1341963E-02 (-0.1246710E-02)
number of electron 97.9999988 magnetization
augmentation part 8.7344011 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3116
2.1352 0.9750 0.4530 0.4530 0.2154 0.1770 0.1123 0.0240 0.0326 0.0326
0.0798 0.0660 0.0660 0.0628 0.0492 0.0522
free energy = -0.952795527594E+02 energy without entropy= -0.947264528066E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 18) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1196187E-02 (-0.7366021E-03)
number of electron 97.9999988 magnetization
augmentation part 8.7445088 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3132
2.2091 0.9691 0.4983 0.4983 0.2697 0.1822 0.1481 0.0909 0.0240 0.0326
0.0326 0.0776 0.0492 0.0521 0.0630 0.0630 0.0651
free energy = -0.952783565722E+02 energy without entropy= -0.947280198394E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 19) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.1366254E-04 (-0.7126761E-03)
number of electron 97.9999988 magnetization
augmentation part 8.7471838 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3157
2.1941 0.9860 0.5702 0.5702 0.3410 0.2032 0.1688 0.1119 0.0240 0.0326
0.0326 0.0856 0.0734 0.0492 0.0522 0.0642 0.0642 0.0595
free energy = -0.952783429097E+02 energy without entropy= -0.947271351293E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 20) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.8756349E-03 (-0.5998614E-03)
number of electron 97.9999988 magnetization
augmentation part 8.7461950 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3202
2.2212 0.9689 0.6575 0.6575 0.4106 0.2388 0.1725 0.1361 0.0955 0.0240
0.0326 0.0326 0.0798 0.0705 0.0492 0.0522 0.0630 0.0630 0.0584
free energy = -0.952792185446E+02 energy without entropy= -0.947319843654E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 21) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2545141E-03 (-0.3395496E-03)
number of electron 97.9999989 magnetization
augmentation part 8.7574653 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3175
2.1625 1.0140 0.6950 0.6950 0.4233 0.2977 0.1708 0.1708 0.1129 0.0896
0.0240 0.0326 0.0326 0.0769 0.0660 0.0636 0.0636 0.0492 0.0522 0.0572
free energy = -0.952794730587E+02 energy without entropy= -0.947301899834E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 22) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.6914421E-03 (-0.1246995E-03)
number of electron 97.9999989 magnetization
augmentation part 8.7568065 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3169
2.1246 1.0688 0.7270 0.7270 0.4038 0.4038 0.1865 0.1865 0.1299 0.1001
0.0240 0.0326 0.0326 0.0821 0.0743 0.0492 0.0522 0.0636 0.0636 0.0649
0.0575
free energy = -0.952801645008E+02 energy without entropy= -0.947380168774E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 23) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1113352E-03 (-0.4372927E-04)
number of electron 97.9999989 magnetization
augmentation part 8.7604602 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3363
2.1768 1.0589 0.8676 0.8676 0.4777 0.4777 0.2883 0.1919 0.1747 0.1264
0.0967 0.0240 0.0326 0.0326 0.0811 0.0738 0.0492 0.0522 0.0640 0.0640
0.0628 0.0571
free energy = -0.952802758360E+02 energy without entropy= -0.947363144876E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 24) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.2612274E-03 (-0.6907235E-04)
number of electron 97.9999989 magnetization
augmentation part 8.7575049 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3385
2.2060 1.0501 0.9719 0.9719 0.4997 0.4997 0.3021 0.1936 0.1748 0.1268
0.0986 0.0978 0.0240 0.0326 0.0326 0.0807 0.0737 0.0492 0.0522 0.0640
0.0640 0.0629 0.0571
free energy = -0.952805370633E+02 energy without entropy= -0.947372269368E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 25) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) : 0.9721719E-04 (-0.7038050E-04)
number of electron 97.9999989 magnetization
augmentation part 8.7558725 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3608
2.2924 1.1751 1.1751 0.9960 0.5606 0.5606 0.3700 0.2734 0.1890 0.1762
0.1264 0.0969 0.0240 0.0326 0.0326 0.0814 0.0492 0.0753 0.0733 0.0522
0.0640 0.0640 0.0628 0.0571
free energy = -0.952804398461E+02 energy without entropy= -0.947356078252E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 26) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) : 0.2435902E-04 (-0.1010850E-04)
number of electron 97.9999989 magnetization
augmentation part 8.7579083 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3679
2.3785 1.3062 1.3062 0.6708 0.6708 0.5933 0.4933 0.3013 0.2227 0.1874
0.1761 0.1264 0.0968 0.0240 0.0326 0.0326 0.0815 0.0492 0.0749 0.0733
0.0522 0.0640 0.0640 0.0628 0.0571
free energy = -0.952804154871E+02 energy without entropy= -0.947369959609E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 27) ---------------------------------------
eigenvalue-minimisations : 90
total energy-change (2. order) :-0.1017402E-03 (-0.3030990E-05)
number of electron 97.9999989 magnetization
augmentation part 8.7588451 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3965
2.4411 1.4292 1.4292 0.8000 0.8000 0.5682 0.5682 0.5143 0.2872 0.2154
0.1868 0.1765 0.1264 0.0968 0.0240 0.0326 0.0326 0.0815 0.0492 0.0749
0.0732 0.0522 0.0640 0.0640 0.0628 0.0571
free energy = -0.952805172273E+02 energy without entropy= -0.947379064272E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 28) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.3322090E-04 (-0.1775090E-05)
number of electron 97.9999989 magnetization
augmentation part 8.7582307 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4193
2.5159 1.8228 1.2087 0.9662 0.9662 0.5796 0.5796 0.4615 0.4615 0.2894
0.2150 0.1871 0.1764 0.1264 0.0968 0.0240 0.0326 0.0326 0.0815 0.0492
0.0749 0.0732 0.0522 0.0640 0.0640 0.0628 0.0571
free energy = -0.952805504482E+02 energy without entropy= -0.947379523768E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 29) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.1051522E-04 (-0.4299778E-06)
number of electron 97.9999989 magnetization
augmentation part 8.7581267 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4315
2.6622 1.8965 1.1994 1.0668 1.0668 0.6027 0.6027 0.4953 0.4953 0.2918
0.2329 0.2140 0.1868 0.1765 0.1264 0.0968 0.0240 0.0326 0.0326 0.0815
0.0492 0.0522 0.0749 0.0732 0.0640 0.0640 0.0628 0.0571
free energy = -0.952805609634E+02 energy without entropy= -0.947382410544E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 30) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.4618427E-05 (-0.5005174E-06)
number of electron 97.9999989 magnetization
augmentation part 8.7581267 magnetization
free energy = -0.952805655818E+02 energy without entropy= -0.947381452591E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201 0.7089 0.6991
(the norm of the test charge is 1.0000)
1-111.9608 2 -79.7819 3 -41.1749 4 -42.5400 5 -41.7123
6 -42.6981 7 -41.4476 8 -42.5282 9 -42.7713 10 -45.3068
11 -41.2461 12 -41.1612 13 -41.4367 14 -42.8159 15 -40.5286
16 -41.0873 17 -41.0622 18 -41.0851 19 -40.5042 20 -41.4056
21 -42.5035 22 -41.2456 23 -41.0853 24 -41.3336 25 -41.5456
26 -41.1796 27 -41.7528 28 -41.6459 29 -74.8084 30 -75.2158
31 -75.2926 32 -74.6034 33 -61.8282 34 -59.6908 35 -62.4621
36 -59.4890 37 -61.6649 38 -62.6594 39 -62.6731 40 -62.3724
E-fermi : -5.4264 XC(G=0): -2.4350 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -26.4708 2.00000
3 -26.3258 2.00000
4 -26.2857 2.00000
5 -26.1832 2.00000
6 -23.3915 2.00000
7 -20.4102 2.00000
8 -18.1261 2.00000
9 -17.0165 2.00000
10 -16.4425 2.00000
11 -15.9165 2.00000
12 -15.8694 2.00000
13 -15.7820 2.00000
14 -15.7543 2.00000
15 -13.9500 2.00000
16 -13.8905 2.00000
17 -13.8305 2.00000
18 -13.6317 2.00000
19 -12.5269 2.00000
20 -10.8911 2.00000
21 -10.4132 2.00000
22 -9.9187 2.00000
23 -9.8320 2.00000
24 -9.7501 2.00000
25 -9.3454 2.00000
26 -9.1778 2.00000
27 -9.0382 2.00000
28 -7.7056 2.00000
29 -7.6399 2.00000
30 -7.5443 2.00000
31 -7.2506 2.00000
32 -7.1326 2.00000
33 -6.3553 2.00000
34 -6.2824 2.00000
35 -6.2607 2.00000
36 -6.1789 2.00000
37 -6.1522 2.00000
38 -5.7133 2.06086
39 -5.6652 2.07061
40 -5.6325 2.05603
41 -5.5828 1.97061
42 -5.5315 1.76802
43 -5.5104 1.64633
44 -5.4906 1.51407
45 -5.4865 1.48414
46 -5.4748 1.39724
47 -5.4371 1.09074
48 -5.4362 1.08355
49 -5.4299 1.03018
50 -5.4103 0.86438
51 -5.3947 0.73591
52 -5.3906 0.70259
53 -5.3822 0.63637
54 -5.3766 0.59266
55 -5.3634 0.49563
56 -5.3411 0.34592
57 -5.3263 0.25940
58 -5.3066 0.16103
59 -5.3015 0.13890
60 -5.2842 0.07287
61 -5.2791 0.05620
62 -5.2245 -0.05212
63 -5.2051 -0.06588
64 -5.1311 -0.05737
65 -5.0766 -0.03294
66 -5.0432 -0.02080
67 -4.9635 -0.00510
68 -4.7628 -0.00003
69 -4.5301 -0.00000
70 -4.3631 -0.00000
71 -3.4359 -0.00000
72 -3.3410 -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
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 14.71143 -449.82159 238.87269 10.35291 -177.27256 238.25221
Hartree 1416.05628 798.74160 1693.56780 -47.98508 -96.13970 168.00746
E(xc) -347.52888 -347.10839 -348.10800 0.43508 -0.76643 0.48872
Local -2521.65252 -1390.20184 -3015.71610 71.08039 266.43672 -405.77332
n-local -13.42836 -1.15458 -1.58886 -4.12121 -5.10903 0.75656
augment 190.01685 188.57360 189.31674 0.03374 0.28748 -0.54559
Kinetic 1221.14814 1172.31035 1214.87028 -35.60794 12.73426 -3.52262
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -28.5691923 -16.5529769 -16.6775929 -5.8120985 0.1707417 -2.3365705
in kB -13.5623444 -7.8580161 -7.9171737 -2.7591148 0.0810543 -1.1092149
external PRESSURE = -9.7791781 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.427E+00 -.260E+01 0.478E+00 0.229E+00 0.267E+01 0.170E+00 0.688E-01 0.140E-01 0.688E-01 0.620E-03 -.254E-03 0.671E-03
0.659E+01 0.145E+03 -.306E+02 -.919E+01 -.152E+03 0.312E+02 0.179E+01 0.442E+01 -.466E+00 0.404E-02 0.607E-03 0.100E-01
0.736E+02 0.338E+02 -.138E+02 -.781E+02 -.358E+02 0.141E+02 0.107E+02 0.493E+01 -.627E+00 -.726E-03 -.208E-02 -.743E-03
-.299E+02 -.577E+02 -.160E+01 0.337E+02 0.611E+02 0.141E+01 -.956E+01 -.660E+01 0.510E+00 0.413E-02 -.976E-03 -.255E-02
0.359E+02 0.235E+02 0.529E+02 -.361E+02 -.233E+02 -.537E+02 -.353E-01 -.232E+00 0.629E+00 0.794E-03 0.111E-02 -.295E-02
0.175E+02 0.209E+02 -.210E+02 -.252E+02 -.143E+02 0.348E+02 0.770E+01 -.656E+01 -.139E+02 0.236E-02 0.867E-03 -.507E-02
-.970E+02 -.173E+03 0.120E+02 0.107E+03 0.198E+03 -.137E+02 -.981E+01 -.247E+02 0.170E+01 0.179E-02 0.118E-02 0.476E-02
0.251E+02 0.191E+00 -.577E+01 -.256E+02 -.108E+01 0.407E+01 0.887E+00 0.120E+01 0.250E+01 0.272E-02 -.986E-03 0.501E-02
-.515E+02 0.139E+03 -.796E+02 0.465E+02 -.146E+03 0.765E+02 0.499E+01 0.715E+01 0.333E+01 -.422E-02 -.195E-02 -.489E-03
-.135E+02 0.140E+02 -.263E+01 0.285E+02 -.201E+02 0.715E+01 -.152E+02 0.617E+01 -.463E+01 0.176E-02 -.727E-03 0.891E-03
-.156E+02 0.323E+01 -.679E+01 0.175E+02 -.282E+01 0.709E+01 -.287E+01 -.725E+00 -.623E+00 -.425E-02 -.340E-02 0.147E-02
0.148E+02 -.103E+02 0.933E+01 -.134E+02 0.107E+02 -.730E+01 -.211E+01 -.644E+00 -.317E+01 0.266E-02 -.529E-03 0.305E-02
0.463E+01 0.770E+01 0.763E+01 -.466E+01 -.764E+01 -.773E+01 0.490E-01 -.917E-01 0.149E+00 -.133E-03 0.637E-03 0.930E-03
-----------------------------------------------------------------------------------------------
0.132E+02 0.178E+02 0.138E+02 0.275E-13 -.150E-12 -.204E-13 -.132E+02 -.178E+02 -.138E+02 0.301E-02 0.717E-02 0.148E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.73600 7.41664 7.85737 -0.530011 0.242068 -0.421063
-9.06247 -0.19846 23.98285 -0.101820 -0.419661 -0.672977
3.38599 4.90518 3.57355 0.090051 0.214929 -0.101191
2.43891 13.29999 3.61033 0.001939 -0.025126 -0.024080
0.77584 9.48975 8.23889 -0.739908 -0.048634 -0.772620
2.47299 0.82037 9.73102 -0.221687 0.358924 0.199353
7.21216 4.83402 12.33540 0.048103 0.061859 -0.238616
2.35712 14.04030 1.91475 0.032248 -0.021242 -0.008304
11.20625 3.72051 3.67866 0.694895 -0.113313 -0.026658
5.45765 15.43010 0.66987 0.670638 1.776122 -0.186065
5.60931 14.38069 4.79415 -0.535090 0.213515 -0.410390
-0.28155 15.49333 7.41623 0.077435 0.041918 0.098474
6.49485 1.63441 4.05183 0.049423 0.039072 0.037059
2.42209 13.62222 2.74645 -0.036828 0.071528 0.020559
6.44303 5.08288 1.49165 0.145391 0.348806 -0.124663
12.38737 5.83798 1.78180 0.249182 0.421597 -0.210707
7.08745 9.24377 14.65362 0.000096 -0.009777 0.000475
1.16179 4.61050 6.21206 0.471100 -0.392462 -0.275557
6.69924 5.77919 1.31319 -0.134589 -0.275425 0.132662
7.20155 1.84940 4.19647 0.032191 0.017919 -0.017314
9.30677 6.25740 9.41994 0.453548 -0.560260 0.453006
5.04908 14.64372 4.33056 0.482327 -0.270868 0.418547
12.73999 6.45060 1.48258 -0.250737 -0.415146 0.208278
14.59541 3.31475 0.13103 0.838695 0.444598 1.076475
1.77517 4.67436 14.07515 -0.377627 -0.320672 0.354397
3.68263 5.51901 3.22985 -0.077980 -0.248981 0.122689
5.64926 12.21719 7.93062 0.096059 0.893803 0.329034
13.88591 9.36573 6.26420 0.725352 0.083358 0.717964
5.83356 1.41603 0.59828 -0.803596 -2.069290 0.138384
13.02194 -12.25635 -19.75061 6.169295 2.844385 -0.346980
-0.04242 18.64694 40.14619 -5.759950 -3.244537 0.326252
49.46292 -43.57352 28.45829 -0.207028 0.023744 -0.176090
1.92261 1.34828 10.60117 0.003483 0.025725 -0.089758
6.25886 2.51313 0.50925 0.123301 0.255768 -0.003585
3.66938 2.76585 5.04517 0.398509 0.315258 0.803622
8.47132 5.83589 8.82680 -0.059492 0.181614 0.190395
12.29102 3.35298 3.90925 -0.269509 0.115713 -0.107739
36.35665 2.56751 -8.15288 -1.043317 -0.314672 -0.325958
15.62473 3.78146 17.51310 -0.724529 -0.210335 -1.140837
-47.02746 56.78436 -12.27745 0.020438 -0.031820 0.053530
-----------------------------------------------------------------------------------
total drift: 0.017878 -0.002573 0.001422
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -95.2805655818 eV
energy without entropy= -94.7381452591 energy(sigma->0) = -95.09975881
d Force =-0.4696058E-01[ 0.318E-01,-0.126E+00] d Energy =-0.4988688E-01 0.293E-02
d Force = 0.5002511E+01[ 0.426E+01, 0.575E+01] d Ewald = 0.5009337E+01-0.683E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.546E+01 g(Stress)= 0.000E+00
retain information from N= 7 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 40.5905
eigenvalue spectrum of G is249.4224 28.5739 3.8332 1.8790 0.1885 0.1098 0.1266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 1) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.7068806E+00 (-0.6026942E+01)
number of electron 97.9999983 magnetization
augmentation part 8.7596517 magnetization
free energy = -0.945736803437E+02 energy without entropy= -0.940025975493E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 2) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.3242118E+01 (-0.8232975E+00)
number of electron 97.9999980 magnetization
augmentation part 9.2332419 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0737
0.0737
free energy = -0.978157981093E+02 energy without entropy= -0.976303831552E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 3) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1769639E+01 (-0.3833121E+00)
number of electron 97.9999984 magnetization
augmentation part 8.2974677 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0948
0.1506 0.0390
free energy = -0.960461590817E+02 energy without entropy= -0.957709249546E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 4) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.3274751E+00 (-0.2635004E+00)
number of electron 97.9999986 magnetization
augmentation part 8.9067017 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0942
0.1908 0.0619 0.0300
free energy = -0.957186839881E+02 energy without entropy= -0.956311536406E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 5) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.9152268E+00 (-0.1125680E+00)
number of electron 97.9999982 magnetization
augmentation part 8.8216095 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0883
0.1816 0.0976 0.0465 0.0274
free energy = -0.948034571836E+02 energy without entropy= -0.943245453500E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 6) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.7324923E-01 (-0.2268965E+00)
number of electron 97.9999982 magnetization
augmentation part 8.6842816 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1062
0.2075 0.2075 0.0595 0.0326 0.0239
free energy = -0.947302079569E+02 energy without entropy= -0.942808957274E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 7) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.2181987E-01 (-0.7026609E-01)
number of electron 97.9999985 magnetization
augmentation part 8.7378569 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1253
0.2850 0.2850 0.0718 0.0546 0.0314 0.0238
free energy = -0.947083880834E+02 energy without entropy= -0.941874209702E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 8) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.1310419E+00 (-0.1032235E+00)
number of electron 97.9999978 magnetization
augmentation part 8.8362757 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1338
0.4619 0.2243 0.0977 0.0578 0.0417 0.0294 0.0237
free energy = -0.948394299556E+02 energy without entropy= -0.943397490819E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 9) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.1793033E+00 (-0.1015117E+00)
number of electron 97.9999986 magnetization
augmentation part 8.6986809 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1433
0.5236 0.2024 0.2024 0.0754 0.0556 0.0355 0.0237 0.0283
free energy = -0.946601266452E+02 energy without entropy= -0.940909241641E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 10) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.2886207E-02 (-0.2269772E-01)
number of electron 97.9999982 magnetization
augmentation part 8.8087774 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1535
0.4284 0.4284 0.2404 0.0860 0.0570 0.0570 0.0332 0.0236 0.0277
free energy = -0.946630128520E+02 energy without entropy= -0.941801432064E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 11) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1729358E-01 (-0.1346537E-01)
number of electron 97.9999982 magnetization
augmentation part 8.7612665 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1856
0.6270 0.6270 0.2054 0.1207 0.0689 0.0689 0.0536 0.0336 0.0236 0.0278
free energy = -0.946457192760E+02 energy without entropy= -0.941221273985E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 12) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.9610323E-02 (-0.9997404E-02)
number of electron 97.9999983 magnetization
augmentation part 8.7759435 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2100
0.7879 0.7879 0.1925 0.1774 0.0942 0.0744 0.0576 0.0529 0.0334 0.0236
0.0278
free energy = -0.946553295989E+02 energy without entropy= -0.941214074972E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 13) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.7134728E-02 (-0.1112993E-01)
number of electron 97.9999982 magnetization
augmentation part 8.7921265 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2110
0.8333 0.8333 0.2123 0.1732 0.1381 0.0792 0.0657 0.0593 0.0527 0.0335
0.0236 0.0278
free energy = -0.946481948711E+02 energy without entropy= -0.941064303712E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 14) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.4278613E-02 (-0.5724885E-02)
number of electron 97.9999982 magnetization
augmentation part 8.7682575 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2462
1.2886 0.5549 0.5549 0.1915 0.1915 0.0927 0.0236 0.0278 0.0334 0.0722
0.0615 0.0518 0.0560
free energy = -0.946439162578E+02 energy without entropy= -0.941026634586E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 15) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.3355447E-03 (-0.1834969E-02)
number of electron 97.9999982 magnetization
augmentation part 8.7816412 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2808
1.6728 0.6503 0.6503 0.2001 0.2001 0.1413 0.0894 0.0742 0.0236 0.0278
0.0334 0.0580 0.0580 0.0515
free energy = -0.946442518025E+02 energy without entropy= -0.940998498948E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 16) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.4086079E-03 (-0.1401573E-02)
number of electron 97.9999983 magnetization
augmentation part 8.7637712 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2881
1.8130 0.6739 0.6739 0.2339 0.2339 0.1599 0.1190 0.0871 0.0745 0.0236
0.0278 0.0334 0.0580 0.0580 0.0515
free energy = -0.946438431946E+02 energy without entropy= -0.940999257796E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 17) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1528169E-02 (-0.1213339E-02)
number of electron 97.9999983 magnetization
augmentation part 8.7668912 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2945
1.9211 0.6941 0.6941 0.3928 0.1947 0.1947 0.1346 0.0236 0.0278 0.0334
0.0890 0.0515 0.0581 0.0581 0.0741 0.0701
free energy = -0.946453713638E+02 energy without entropy= -0.940921634673E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 18) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.7537237E-03 (-0.6947700E-03)
number of electron 97.9999983 magnetization
augmentation part 8.7540754 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3035
1.9984 0.7531 0.6174 0.6174 0.2090 0.2090 0.1378 0.1378 0.0885 0.0236
0.0278 0.0334 0.0741 0.0515 0.0580 0.0580 0.0646
free energy = -0.946446176401E+02 energy without entropy= -0.940997850943E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 19) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.2672824E-03 (-0.5911381E-03)
number of electron 97.9999983 magnetization
augmentation part 8.7568056 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3096
2.0547 0.9315 0.6377 0.6377 0.2293 0.2293 0.1474 0.1474 0.0236 0.0278
0.0334 0.0883 0.0812 0.0744 0.0515 0.0576 0.0589 0.0616
free energy = -0.946448849225E+02 energy without entropy= -0.940966787467E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 20) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.6350911E-03 (-0.3737257E-03)
number of electron 97.9999983 magnetization
augmentation part 8.7554040 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3277
2.1024 1.0163 0.6568 0.6568 0.5060 0.2211 0.2211 0.1538 0.1373 0.0890
0.0236 0.0278 0.0334 0.0779 0.0743 0.0515 0.0581 0.0581 0.0618
free energy = -0.946442498314E+02 energy without entropy= -0.940928358845E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 21) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.3734863E-03 (-0.1310529E-03)
number of electron 97.9999983 magnetization
augmentation part 8.7532337 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3339
2.1200 1.1950 0.8315 0.5781 0.5781 0.2226 0.2226 0.1508 0.1397 0.0236
0.0278 0.0334 0.0887 0.0860 0.0752 0.0752 0.0515 0.0580 0.0582 0.0615
free energy = -0.946446233177E+02 energy without entropy= -0.940920582101E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 22) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) : 0.3083158E-03 (-0.1067031E-03)
number of electron 97.9999983 magnetization
augmentation part 8.7581851 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3433
2.1995 1.3435 0.8816 0.5870 0.5870 0.2383 0.2256 0.2256 0.1505 0.1405
0.0236 0.0278 0.0334 0.0887 0.0798 0.0515 0.0738 0.0726 0.0581 0.0581
0.0618
free energy = -0.946443150019E+02 energy without entropy= -0.940936707224E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 23) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.1408256E-03 (-0.2884061E-04)
number of electron 97.9999983 magnetization
augmentation part 8.7594025 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3483
2.3691 1.1754 0.9605 0.6035 0.6035 0.4416 0.2254 0.2254 0.1490 0.1490
0.1330 0.0236 0.0278 0.0334 0.0888 0.0515 0.0794 0.0581 0.0581 0.0617
0.0739 0.0718
free energy = -0.946444558275E+02 energy without entropy= -0.940968141639E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 24) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.3223623E-04 (-0.2084027E-04)
number of electron 97.9999983 magnetization
augmentation part 8.7590153 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3433
2.4410 1.0529 1.0529 0.5928 0.5928 0.5465 0.2257 0.2257 0.1590 0.1590
0.1373 0.0236 0.0278 0.0334 0.0886 0.0839 0.0515 0.0581 0.0581 0.0618
0.0782 0.0743 0.0701
free energy = -0.946444880637E+02 energy without entropy= -0.940947762062E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 25) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) : 0.2939697E-04 (-0.1444665E-04)
number of electron 97.9999983 magnetization
augmentation part 8.7575464 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3644
2.5170 1.1994 1.1994 0.6435 0.6435 0.4788 0.4788 0.2244 0.2244 0.1509
0.1509 0.1338 0.0236 0.0278 0.0334 0.0889 0.0515 0.0581 0.0581 0.0617
0.0791 0.0750 0.0727 0.0698
free energy = -0.946444586667E+02 energy without entropy= -0.940948000476E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 26) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.1674295E-04 (-0.1894576E-05)
number of electron 97.9999983 magnetization
augmentation part 8.7576911 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3720
2.5418 1.2445 1.2445 0.6738 0.6738 0.5161 0.5161 0.3052 0.2241 0.2241
0.1515 0.1515 0.1339 0.0236 0.0278 0.0334 0.0889 0.0515 0.0581 0.0581
0.0617 0.0791 0.0750 0.0729 0.0695
free energy = -0.946444754097E+02 energy without entropy= -0.940954555386E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 27) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.1521182E-04 (-0.3169251E-06)
number of electron 97.9999983 magnetization
augmentation part 8.7578855 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4142
2.6465 1.8930 1.2625 0.9797 0.6080 0.6080 0.5299 0.4574 0.2243 0.2243
0.1991 0.1512 0.1512 0.1338 0.0236 0.0278 0.0334 0.0889 0.0515 0.0581
0.0581 0.0617 0.0791 0.0750 0.0729 0.0695
free energy = -0.946444906215E+02 energy without entropy= -0.940954821632E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 28) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.2249186E-04 (-0.4745704E-06)
number of electron 97.9999983 magnetization
augmentation part 8.7581881 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4303
2.7287 2.0443 1.1166 0.9275 0.9275 0.6000 0.6000 0.4473 0.4473 0.2244
0.2244 0.1949 0.1512 0.1512 0.1338 0.0236 0.0278 0.0334 0.0889 0.0515
0.0581 0.0581 0.0617 0.0791 0.0750 0.0729 0.0695
free energy = -0.946445131134E+02 energy without entropy= -0.940956174449E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 29) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.1312048E-04 (-0.3343891E-06)
number of electron 97.9999983 magnetization
augmentation part 8.7583566 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4439
2.7857 2.1892 1.1837 1.1837 0.9514 0.6097 0.6097 0.4703 0.4703 0.2243
0.2243 0.2004 0.1894 0.1512 0.1512 0.1338 0.0236 0.0278 0.0334 0.0889
0.0515 0.0581 0.0581 0.0617 0.0791 0.0750 0.0729 0.0695
free energy = -0.946445262339E+02 energy without entropy= -0.940955104502E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 30) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.6448815E-05 (-0.2111741E-06)
number of electron 97.9999983 magnetization
augmentation part 8.7583566 magnetization
free energy = -0.946445326827E+02 energy without entropy= -0.940956172292E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201 0.7089 0.6991
(the norm of the test charge is 1.0000)
1-111.9795 2 -79.7945 3 -41.2683 4 -42.5447 5 -41.6532
6 -42.7913 7 -41.4499 8 -42.5321 9 -42.9007 10 -45.2964
11 -41.2304 12 -41.1741 13 -41.4522 14 -42.8193 15 -40.6287
16 -41.1257 17 -41.0679 18 -41.1267 19 -40.6065 20 -41.4177
21 -42.4385 22 -41.2284 23 -41.1233 24 -41.3822 25 -41.5572
26 -41.2683 27 -41.8392 28 -41.5872 29 -74.8265 30 -75.1758
31 -75.2460 32 -74.6128 33 -61.8209 34 -59.7676 35 -62.4518
36 -59.5029 37 -61.6507 38 -62.6349 39 -62.6869 40 -62.3819
E-fermi : -5.4313 XC(G=0): -2.4370 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.5123 2.00000
2 -26.4866 2.00000
3 -26.3502 2.00000
4 -26.3062 2.00000
5 -26.2008 2.00000
6 -23.3336 2.00000
7 -20.4234 2.00000
8 -17.9700 2.00000
9 -17.0248 2.00000
10 -16.4939 2.00000
11 -15.9058 2.00000
12 -15.8741 2.00000
13 -15.8694 2.00000
14 -15.8212 2.00000
15 -13.9739 2.00000
16 -13.8961 2.00000
17 -13.8503 2.00000
18 -13.5929 2.00000
19 -12.5300 2.00000
20 -10.8313 2.00000
21 -10.4223 2.00000
22 -9.9909 2.00000
23 -9.8626 2.00000
24 -9.7458 2.00000
25 -9.4231 2.00000
26 -9.1567 2.00000
27 -9.0112 2.00000
28 -7.7107 2.00000
29 -7.6309 2.00000
30 -7.5639 2.00000
31 -7.3150 2.00000
32 -7.0064 2.00000
33 -6.2684 2.00000
34 -6.2312 2.00000
35 -6.2061 2.00000
36 -6.1742 2.00000
37 -6.0998 2.00002
38 -5.7265 2.05738
39 -5.6429 2.06029
40 -5.6340 2.05297
41 -5.5913 1.98022
42 -5.5304 1.73526
43 -5.5152 1.64581
44 -5.4959 1.51667
45 -5.4881 1.46052
46 -5.4802 1.40076
47 -5.4416 1.08770
48 -5.4408 1.08097
49 -5.4339 1.02279
50 -5.4161 0.87224
51 -5.4014 0.75025
52 -5.3963 0.70884
53 -5.3872 0.63677
54 -5.3818 0.59509
55 -5.3728 0.52831
56 -5.3449 0.33942
57 -5.3346 0.27820
58 -5.3114 0.16080
59 -5.3053 0.13426
60 -5.2941 0.09038
61 -5.2818 0.04949
62 -5.2314 -0.05010
63 -5.2184 -0.06114
64 -5.1413 -0.05965
65 -5.0832 -0.03367
66 -5.0733 -0.02964
67 -5.0099 -0.01116
68 -4.7951 -0.00007
69 -4.5784 -0.00000
70 -4.3835 -0.00000
71 -3.6279 -0.00000
72 -3.3535 -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
-25.858 -0.002 0.091 -0.083 -0.002 8.015 0.001 -0.043
-0.002 -25.804 -0.051 -0.074 0.086 0.001 7.988 0.025
0.091 -0.051 -25.845 0.004 0.058 -0.043 0.025 8.008
-0.083 -0.074 0.004 -25.900 0.007 0.040 0.036 -0.001
-0.002 0.086 0.058 0.007 -25.852 0.001 -0.041 -0.028
8.015 0.001 -0.043 0.040 0.001 2.215 0.001 0.017
0.001 7.988 0.025 0.036 -0.041 0.001 2.225 -0.009
-0.043 0.025 8.008 -0.001 -0.028 0.017 -0.009 2.216
0.040 0.036 -0.001 8.035 -0.003 -0.016 -0.015 0.001
0.001 -0.041 -0.028 -0.003 8.012 0.000 0.016 0.010
-0.004 -0.004 -0.000 0.002 -0.002 0.015 0.017 -0.000
0.015 0.017 0.000 -0.003 0.010 -0.026 -0.030 0.001
-0.002 -0.001 0.000 -0.000 0.001 0.007 0.008 0.005
-0.000 -0.001 -0.002 -0.002 -0.000 -0.001 -0.010 0.006
-0.001 -0.000 0.001 -0.002 -0.002 -0.010 -0.001 -0.003
-0.003 -0.002 0.001 -0.000 0.001 0.011 0.013 0.009
-0.000 -0.001 -0.003 -0.004 -0.000 -0.002 -0.018 0.010
-0.001 -0.000 0.002 -0.003 -0.004 -0.017 -0.002 -0.005
total augmentation occupancy for first ion, spin component: 1
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0.002 2.003 0.001 -0.001 0.001 0.008 0.013 0.001 -0.005 0.007 -0.012 -0.015 0.081 -0.022 -0.031 -0.041
0.000 0.001 2.001 0.000 -0.000 0.003 0.001 0.004 -0.000 0.002 -0.001 -0.001 0.004 -0.010 -0.018 0.000
-0.001 -0.001 0.000 2.002 -0.000 -0.004 -0.005 -0.000 0.005 -0.001 0.005 0.003 -0.032 0.026 0.010 0.015
0.001 0.001 -0.000 -0.000 2.002 0.005 0.007 0.002 -0.001 0.008 -0.006 -0.009 0.030 -0.036 -0.017 -0.012
0.010 0.008 0.003 -0.004 0.005 0.024 0.018 0.012 -0.012 0.012 -0.030 -0.009 0.194 -0.066 -0.150 -0.052
0.008 0.013 0.001 -0.005 0.007 0.018 0.037 0.002 -0.012 0.025 -0.039 -0.012 0.257 -0.215 -0.068 -0.070
0.003 0.001 0.004 -0.000 0.002 0.012 0.002 0.014 0.001 0.011 -0.010 -0.003 0.114 0.048 -0.061 -0.026
-0.004 -0.005 -0.000 0.005 -0.001 -0.012 -0.012 0.001 0.011 -0.000 0.030 0.005 -0.068 0.087 0.085 0.022
0.004 0.007 0.002 -0.001 0.008 0.012 0.025 0.011 -0.000 0.031 -0.020 -0.009 0.251 -0.092 -0.016 -0.062
-0.010 -0.012 -0.001 0.005 -0.006 -0.030 -0.039 -0.010 0.030 -0.020 1.999 0.016 -0.152 0.134 0.137 0.134
-0.013 -0.015 -0.001 0.003 -0.009 -0.009 -0.012 -0.003 0.005 -0.009 0.016 0.005 -0.101 0.055 0.040 0.030
0.072 0.081 0.004 -0.032 0.030 0.194 0.257 0.114 -0.068 0.251 -0.152 -0.101 2.530 -1.041 -0.825 -0.646
-0.031 -0.022 -0.010 0.026 -0.036 -0.066 -0.215 0.048 0.087 -0.092 0.134 0.055 -1.041 1.534 0.267 0.295
0.003 -0.031 -0.018 0.010 -0.017 -0.150 -0.068 -0.061 0.085 -0.016 0.137 0.040 -0.825 0.267 1.090 0.213
-0.037 -0.041 0.000 0.015 -0.012 -0.052 -0.070 -0.026 0.022 -0.062 0.134 0.030 -0.646 0.295 0.213 0.184
0.015 0.005 0.007 -0.012 0.019 0.026 0.047 -0.000 -0.022 0.023 -0.090 -0.017 0.292 -0.281 -0.119 -0.095
-0.008 0.015 0.009 -0.003 0.009 0.031 0.025 0.009 -0.021 0.009 -0.079 -0.013 0.210 -0.119 -0.198 -0.070
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald 2.96985 -438.50245 233.40209 9.90438 -168.76883 238.91636
Hartree 1406.99393 807.69140 1687.29912 -46.78526 -89.91928 168.84726
E(xc) -347.54227 -347.08823 -348.11912 0.43734 -0.75520 0.49325
Local -2501.23141 -1410.38303 -3003.51911 69.69287 252.38648 -407.66526
n-local -13.49511 -1.03192 -1.78694 -4.15151 -4.76650 0.52463
augment 190.07883 188.48657 189.39054 0.03229 0.22591 -0.53718
Kinetic 1222.25242 1172.21066 1215.12193 -35.19691 11.29001 -3.50375
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -27.8659040 -16.5091182 -16.1036258 -6.0668064 -0.3074134 -2.9246940
in kB -13.2284799 -7.8371955 -7.6447005 -2.8800295 -0.1459350 -1.3884084
external PRESSURE = -9.5701253 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.667E+02 -.240E+03 0.944E+02 -.677E+02 0.246E+03 -.966E+02 0.393E+00 -.563E+01 0.174E+01 -.997E-02 0.218E-02 -.624E-02
-.217E+02 0.483E+02 -.167E+02 0.224E+02 -.470E+02 0.188E+02 -.809E+00 -.192E+01 -.279E+01 -.194E-02 0.651E-02 -.708E-02
0.962E+01 0.171E+01 -.590E+01 -.117E+02 -.601E+01 0.831E+01 0.199E+01 0.408E+01 -.227E+01 0.109E-02 -.113E-02 0.101E-02
0.429E+01 0.153E+02 -.158E+02 -.426E+01 -.162E+02 0.181E+02 -.286E-01 0.827E+00 -.229E+01 0.853E-03 0.385E-03 0.582E-03
0.506E+00 -.255E+01 -.316E+01 -.111E+01 0.251E+01 0.254E+01 -.668E-01 -.664E-03 -.794E-01 0.260E-03 0.435E-04 -.444E-03
-.128E+02 0.245E+02 0.275E+02 0.153E+02 -.267E+02 -.314E+02 -.255E+01 0.248E+01 0.392E+01 -.387E-03 0.703E-03 -.515E-03
-.280E+01 -.508E+01 -.408E+01 0.283E+01 0.511E+01 0.389E+01 0.136E-01 0.322E-01 -.351E-01 -.543E-03 -.216E-03 0.344E-03
0.746E+01 0.246E+01 0.166E+02 -.763E+01 -.143E+01 -.187E+02 0.206E+00 -.105E+01 0.205E+01 0.742E-03 0.569E-03 0.292E-03
0.338E+02 -.108E+02 0.869E+01 -.381E+02 0.123E+02 -.973E+01 0.473E+01 -.155E+01 0.943E+00 -.354E-03 -.368E-03 -.179E-03
0.183E+02 0.737E+02 -.837E+01 -.200E+02 -.780E+02 0.857E+01 0.233E+01 0.604E+01 -.390E+00 -.195E-03 0.915E-03 0.391E-05
-.160E+02 0.204E+02 -.105E+02 0.187E+02 -.217E+02 0.127E+02 -.337E+01 0.158E+01 -.283E+01 -.132E-03 0.838E-03 -.315E-03
0.467E+01 0.958E+01 0.380E+01 -.463E+01 -.951E+01 -.370E+01 0.309E-01 -.184E-01 0.387E-02 0.564E-03 0.189E-03 -.745E-04
0.859E+01 0.103E+02 0.528E+01 -.131E+02 -.116E+02 -.621E+01 0.468E+01 0.143E+01 0.982E+00 -.628E-03 0.669E-03 0.938E-03
0.427E+01 0.109E+02 0.212E+01 -.419E+01 -.111E+02 -.232E+01 -.125E+00 0.233E+00 0.229E+00 0.814E-03 0.485E-03 0.449E-03
0.235E+01 0.248E+01 -.422E+01 -.407E+01 -.722E+01 0.535E+01 0.171E+01 0.467E+01 -.114E+01 -.555E-04 -.511E-03 0.355E-03
0.107E+02 0.676E+01 -.244E+01 -.128E+02 -.104E+02 0.421E+01 0.224E+01 0.392E+01 -.188E+01 -.472E-03 -.364E-03 0.500E-04
-.104E+01 -.366E+01 -.300E+00 0.104E+01 0.364E+01 0.291E+00 0.148E-02 0.841E-02 0.908E-02 -.345E-04 -.408E-03 0.307E-03
0.475E+01 -.817E+01 -.208E+01 -.443E+01 0.787E+01 0.187E+01 0.607E-01 -.365E-01 -.514E-01 0.117E-02 -.421E-03 0.176E-03
-.104E+02 -.308E+02 0.666E+01 0.122E+02 0.355E+02 -.790E+01 -.171E+01 -.458E+01 0.126E+01 -.782E-04 -.532E-03 0.324E-03
-.300E+02 -.121E+01 -.142E+01 0.346E+02 0.261E+01 0.232E+01 -.467E+01 -.141E+01 -.936E+00 -.987E-03 0.425E-03 0.741E-03
-.505E+02 -.925E+01 -.418E+02 0.546E+02 0.107E+02 0.448E+02 -.382E+01 -.207E+01 -.278E+01 0.287E-04 0.241E-03 0.452E-03
0.138E+02 0.738E+01 0.113E+02 -.165E+02 -.616E+01 -.135E+02 0.336E+01 -.157E+01 0.273E+01 0.176E-03 0.931E-03 0.225E-03
-.799E+01 -.242E+02 0.118E+02 0.101E+02 0.279E+02 -.136E+02 -.227E+01 -.391E+01 0.194E+01 -.332E-03 -.322E-03 0.221E-04
0.725E+01 0.146E+01 0.585E+01 -.657E+01 -.109E+01 -.515E+01 0.104E+00 0.554E-01 0.166E+00 0.439E-04 -.141E-03 -.284E-03
0.226E+01 -.105E+02 0.171E+01 -.261E+01 0.102E+02 -.144E+01 -.477E-01 -.174E-01 0.566E-01 0.617E-03 -.389E-03 -.182E-03
-.556E+01 -.296E+02 0.115E+02 0.764E+01 0.339E+02 -.139E+02 -.195E+01 -.411E+01 0.230E+01 0.761E-03 -.767E-03 0.675E-03
0.174E+01 0.120E+02 0.251E+01 -.164E+01 -.110E+02 -.211E+01 0.104E-01 0.366E-01 0.693E-02 -.453E-03 -.175E-02 -.168E-02
0.255E+00 -.262E+01 0.347E+00 0.342E+00 0.269E+01 0.236E+00 0.583E-01 0.141E-01 0.573E-01 0.757E-03 0.342E-04 0.693E-03
0.565E+01 0.143E+03 -.308E+02 -.787E+01 -.149E+03 0.314E+02 0.171E+01 0.439E+01 -.541E+00 -.226E-02 0.234E-02 -.668E-03
0.692E+02 0.330E+02 -.141E+02 -.733E+02 -.349E+02 0.144E+02 0.980E+01 0.459E+01 -.638E+00 0.580E-02 0.976E-03 -.345E-03
-.271E+02 -.563E+02 -.166E+01 0.306E+02 0.595E+02 0.150E+01 -.870E+01 -.621E+01 0.490E+00 0.433E-02 0.420E-04 -.664E-03
0.363E+02 0.234E+02 0.536E+02 -.366E+02 -.231E+02 -.544E+02 0.310E-01 -.228E+00 0.705E+00 0.104E-03 0.336E-02 0.247E-02
0.186E+02 0.199E+02 -.210E+02 -.265E+02 -.131E+02 0.350E+02 0.773E+01 -.666E+01 -.139E+02 -.319E-03 0.322E-02 -.541E-04
-.958E+02 -.171E+03 0.124E+02 0.105E+03 0.195E+03 -.141E+02 -.982E+01 -.248E+02 0.175E+01 -.173E-02 -.357E-03 0.530E-03
0.264E+02 0.217E+00 -.534E+01 -.272E+02 -.103E+01 0.356E+01 0.149E+01 0.108E+01 0.269E+01 0.482E-02 -.133E-03 0.188E-02
-.525E+02 0.141E+03 -.793E+02 0.476E+02 -.149E+03 0.763E+02 0.503E+01 0.756E+01 0.338E+01 -.275E-02 -.104E-02 -.225E-03
-.148E+02 0.142E+02 -.234E+01 0.301E+02 -.204E+02 0.686E+01 -.153E+02 0.618E+01 -.455E+01 -.220E-02 -.590E-03 -.733E-03
-.158E+02 0.387E+01 -.870E+01 0.178E+02 -.359E+01 0.926E+01 -.322E+01 -.517E+00 -.109E+01 -.397E-02 0.271E-02 -.573E-02
0.155E+02 -.103E+02 0.947E+01 -.142E+02 0.107E+02 -.790E+01 -.188E+01 -.507E+00 -.247E+01 0.268E-02 -.813E-03 0.124E-02
0.457E+01 0.763E+01 0.765E+01 -.460E+01 -.756E+01 -.776E+01 0.515E-01 -.999E-01 0.159E+00 -.391E-03 0.418E-03 0.780E-03
-----------------------------------------------------------------------------------------------
0.126E+02 0.177E+02 0.131E+02 0.568E-13 -.471E-13 0.497E-13 -.126E+02 -.177E+02 -.131E+02 -.457E-02 0.179E-01 -.109E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.73600 7.41664 7.85737 -0.542796 0.281561 -0.444814
-9.06907 -0.25966 24.00700 -0.133034 -0.639459 -0.664761
3.39042 4.91243 3.56839 -0.120007 -0.223528 0.141467
2.43890 13.30098 3.61107 0.003604 -0.026696 -0.028304
0.80263 9.49154 8.26695 -0.671077 -0.044872 -0.700546
2.48018 0.80618 9.73466 -0.103252 0.251012 0.007252
7.20994 4.83108 12.34637 0.044108 0.056464 -0.227405
2.35587 14.04097 1.91528 0.034382 -0.026184 -0.005010
11.20294 3.71684 3.68553 0.381216 0.003604 -0.096420
5.45624 15.42607 0.67226 0.697997 1.839044 -0.190624
5.61358 14.38041 4.79603 -0.703664 0.292532 -0.549930
-0.28440 15.49157 7.41229 0.076263 0.043277 0.101606
6.49273 1.63230 4.05023 0.140832 0.064127 0.056402
2.42351 13.61947 2.74564 -0.039883 0.077756 0.021837
6.44440 5.08860 1.49166 -0.010737 -0.071628 -0.013255
12.38884 5.84104 1.78055 0.143605 0.238110 -0.120969
7.08746 9.24422 14.65360 0.000372 -0.009949 0.000581
1.12626 4.63965 6.23265 0.376453 -0.333738 -0.259660
6.69744 5.77045 1.31284 0.021915 0.147009 0.023252
7.20160 1.84859 4.19692 -0.046286 -0.009225 -0.039004
9.29606 6.28693 9.40697 0.246691 -0.659057 0.301443
5.04714 14.64626 4.32802 0.650182 -0.351930 0.557102
12.73859 6.44733 1.48394 -0.144998 -0.231790 0.118985
14.55523 3.29431 0.07993 0.781046 0.424997 0.866957
1.79403 4.68989 14.05753 -0.389653 -0.326645 0.327679
3.67752 5.51429 3.23316 0.132483 0.200751 -0.128358
5.65073 12.23450 7.93998 0.108733 1.010310 0.401885
13.85973 9.36222 6.23873 0.656046 0.082494 0.641815
5.83358 1.41434 0.59993 -0.518662 -1.296291 0.058482
12.98566 -12.26101 -19.74283 5.650448 2.645261 -0.353569
-0.03391 18.67923 40.14012 -5.243423 -3.047206 0.325797
49.47067 -43.57510 28.46444 -0.185946 0.026260 -0.152657
1.93443 1.33575 10.59314 -0.117943 0.130590 0.096816
6.26075 2.52042 0.50774 -0.200019 -0.587811 0.060863
3.73431 2.73383 5.04774 0.675766 0.265465 0.903886
8.46575 5.82701 8.81161 0.163250 0.247630 0.357035
12.27565 3.35659 3.90887 0.031684 -0.004919 -0.025404
36.34123 2.60769 -8.20097 -1.223261 -0.229731 -0.538214
15.65483 3.79145 17.56670 -0.644454 -0.172765 -0.889674
-47.02845 56.78593 -12.28020 0.022021 -0.034829 0.057433
-----------------------------------------------------------------------------------
total drift: 0.007159 -0.000266 -0.005598
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -94.6445326827 eV
energy without entropy= -94.0956172292 energy(sigma->0) = -94.46156086
d Force =-0.6372436E+00[-0.593E+00,-0.681E+00] d Energy =-0.6360329E+00-0.121E-02
d Force = 0.5896549E+01[ 0.545E+01, 0.634E+01] d Ewald = 0.5893032E+01 0.352E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.463E+01 g(Stress)= 0.000E+00
retain information from N= 8 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 104.2291
eigenvalue spectrum of G is770.2124 55.9327 3.9465 2.5070 0.8139 0.0998 0.1789 0.1414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.5434467E+01 (-0.5572777E+02)
number of electron 98.0000014 magnetization
augmentation part 8.7248395 magnetization
free energy = -0.892100591255E+02 energy without entropy= -0.885525688170E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 2) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.2913237E+02 (-0.7224534E+01)
number of electron 98.0000009 magnetization
augmentation part 9.5542573 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1615
0.1615
free energy = -0.118342433519E+03 energy without entropy= -0.118408226266E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 3) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1703221E+02 (-0.8430213E+01)
number of electron 98.0000006 magnetization
augmentation part 8.2612814 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1704
0.2586 0.0822
free energy = -0.101310221154E+03 energy without entropy= -0.101354992184E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 4) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.3106213E+01 (-0.3646868E+01)
number of electron 98.0000009 magnetization
augmentation part 9.2287845 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1764
0.3404 0.1067 0.0822
free energy = -0.982040081243E+02 energy without entropy= -0.981377087060E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 5) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1739257E+01 (-0.1688523E+01)
number of electron 98.0000042 magnetization
augmentation part 8.9196399 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1688
0.3926 0.1412 0.0707 0.0707
free energy = -0.964647507143E+02 energy without entropy= -0.964411097874E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 6) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.4143806E+01 (-0.3741533E+00)
number of electron 97.9999989 magnetization
augmentation part 8.7065757 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1737
0.4174 0.2211 0.0906 0.0906 0.0491
free energy = -0.923209443327E+02 energy without entropy= -0.921465443773E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 7) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2985069E+00 (-0.4178877E+00)
number of electron 98.0000010 magnetization
augmentation part 9.0541106 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1788
0.3853 0.3853 0.0975 0.0975 0.0535 0.0535
free energy = -0.926194512570E+02 energy without entropy= -0.923448605859E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 8) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.1728654E+00 (-0.4332714E+00)
number of electron 97.9999977 magnetization
augmentation part 8.3325861 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1657
0.4079 0.4079 0.0979 0.0979 0.0631 0.0520 0.0332
free energy = -0.927923166792E+02 energy without entropy= -0.926265355222E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 9) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1043546E+01 (-0.6644081E+00)
number of electron 98.0000029 magnetization
augmentation part 8.7593644 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1535
0.4072 0.4072 0.1054 0.0907 0.0907 0.0496 0.0496 0.0275
free energy = -0.917487705270E+02 energy without entropy= -0.914573237309E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 10) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2300177E+00 (-0.1398932E+00)
number of electron 98.0000017 magnetization
augmentation part 8.9174888 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1776
0.4656 0.4656 0.2969 0.0864 0.0830 0.0830 0.0451 0.0451 0.0280
free energy = -0.915187528690E+02 energy without entropy= -0.911057334238E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 11) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.1823930E+00 (-0.1374783E+00)
number of electron 98.0000019 magnetization
augmentation part 8.7577929 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1787
0.5203 0.5203 0.3182 0.0955 0.0827 0.0827 0.0507 0.0507 0.0393 0.0270
free energy = -0.917011458859E+02 energy without entropy= -0.913905263434E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 12) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.2535803E+00 (-0.1562610E+00)
number of electron 98.0000011 magnetization
augmentation part 8.7667303 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1799
0.5672 0.5672 0.3027 0.1329 0.0829 0.0829 0.0751 0.0507 0.0507 0.0391
0.0272
free energy = -0.914475655927E+02 energy without entropy= -0.909874595070E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 13) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.3180043E-01 (-0.3170131E-01)
number of electron 98.0000014 magnetization
augmentation part 8.7642822 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1793
0.6111 0.6111 0.2570 0.2130 0.0852 0.0852 0.0745 0.0537 0.0537 0.0271
0.0428 0.0377
free energy = -0.914793660261E+02 energy without entropy= -0.909635551100E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 14) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.4057445E-01 (-0.2339900E-01)
number of electron 98.0000006 magnetization
augmentation part 8.8075278 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1983
0.7088 0.7088 0.3010 0.3010 0.0982 0.0982 0.0827 0.0827 0.0493 0.0493
0.0385 0.0271 0.0326
free energy = -0.914387915737E+02 energy without entropy= -0.909229752826E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 15) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.4626276E-01 (-0.5939291E-01)
number of electron 98.0000011 magnetization
augmentation part 8.7276288 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2039
0.7860 0.7860 0.3188 0.3188 0.1322 0.0841 0.0841 0.0857 0.0627 0.0494
0.0494 0.0387 0.0271 0.0311
free energy = -0.914850543320E+02 energy without entropy= -0.909899270281E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 16) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.5315392E-01 (-0.3245953E-01)
number of electron 98.0000008 magnetization
augmentation part 8.7974546 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2340
0.9433 0.9433 0.3631 0.3631 0.2750 0.1176 0.0850 0.0850 0.0762 0.0637
0.0487 0.0487 0.0384 0.0271 0.0313
free energy = -0.914319004078E+02 energy without entropy= -0.909140186806E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 17) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2472172E-01 (-0.1520686E-01)
number of electron 98.0000009 magnetization
augmentation part 8.7736555 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2686
1.1957 1.1957 0.4342 0.4342 0.3332 0.1266 0.0852 0.0852 0.0773 0.0773
0.0587 0.0487 0.0487 0.0385 0.0271 0.0313
free energy = -0.914566221291E+02 energy without entropy= -0.909113214189E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 18) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1148080E-01 (-0.5157162E-02)
number of electron 98.0000007 magnetization
augmentation part 8.7785967 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2772
1.2949 1.2949 0.4615 0.4615 0.3194 0.1865 0.1137 0.0847 0.0847 0.0872
0.0683 0.0614 0.0487 0.0487 0.0385 0.0271 0.0312
free energy = -0.914451413256E+02 energy without entropy= -0.909402252191E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 19) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.7632573E-02 (-0.1010697E-01)
number of electron 98.0000006 magnetization
augmentation part 8.7665555 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2764
1.3233 1.3233 0.4909 0.4909 0.2883 0.2883 0.1166 0.0845 0.0845 0.0855
0.0833 0.0608 0.0608 0.0487 0.0487 0.0385 0.0271 0.0312
free energy = -0.914527738983E+02 energy without entropy= -0.908948969337E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 20) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1410902E-01 (-0.3161083E-02)
number of electron 98.0000006 magnetization
augmentation part 8.7681021 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2919
1.3932 1.3932 0.5872 0.5872 0.3389 0.3389 0.1344 0.1280 0.0846 0.0846
0.0795 0.0795 0.0616 0.0616 0.0487 0.0487 0.0385 0.0271 0.0312
free energy = -0.914386648751E+02 energy without entropy= -0.908870434446E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 21) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.9506927E-02 (-0.2355309E-02)
number of electron 98.0000007 magnetization
augmentation part 8.7539669 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3043
1.4636 1.4636 0.6487 0.6487 0.3489 0.3489 0.2527 0.1510 0.1171 0.0847
0.0847 0.0834 0.0753 0.0603 0.0603 0.0487 0.0487 0.0385 0.0271 0.0312
free energy = -0.914291579481E+02 energy without entropy= -0.908823948343E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 22) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.5759437E-02 (-0.4705060E-02)
number of electron 98.0000009 magnetization
augmentation part 8.8163880 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3272
1.5919 1.5919 0.7617 0.7617 0.4129 0.4129 0.3503 0.1544 0.1183 0.0846
0.0846 0.0861 0.0721 0.0721 0.0605 0.0605 0.0487 0.0487 0.0385 0.0271
0.0312
free energy = -0.914349173848E+02 energy without entropy= -0.908771730329E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 23) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.7596227E-02 (-0.2855375E-02)
number of electron 98.0000010 magnetization
augmentation part 8.7901791 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3396
1.9780 1.2375 0.8690 0.8690 0.4426 0.4426 0.3233 0.3233 0.1505 0.1189
0.0846 0.0846 0.0858 0.0729 0.0729 0.0603 0.0603 0.0487 0.0487 0.0385
0.0271 0.0312
free energy = -0.914273211577E+02 energy without entropy= -0.908847482909E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 24) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.3004373E-02 (-0.1022131E-02)
number of electron 98.0000011 magnetization
augmentation part 8.7757872 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3433
1.9833 1.2926 0.9204 0.9204 0.4426 0.4426 0.4192 0.3426 0.1485 0.1485
0.1190 0.0846 0.0846 0.0857 0.0729 0.0729 0.0604 0.0604 0.0487 0.0487
0.0385 0.0271 0.0312
free energy = -0.914303255310E+02 energy without entropy= -0.908711166176E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 25) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.1625285E-02 (-0.4466542E-03)
number of electron 98.0000010 magnetization
augmentation part 8.7814979 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3395
1.9000 1.4266 0.9350 0.9350 0.4919 0.4284 0.4284 0.3416 0.1562 0.1562
0.1182 0.1136 0.0846 0.0846 0.0858 0.0729 0.0729 0.0604 0.0604 0.0487
0.0487 0.0385 0.0271 0.0312
free energy = -0.914287002464E+02 energy without entropy= -0.908753634733E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 26) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.2010738E-03 (-0.2825293E-03)
number of electron 98.0000011 magnetization
augmentation part 8.7707680 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3671
2.0499 1.7177 0.9319 0.8280 0.8280 0.4148 0.4148 0.4204 0.3461 0.1637
0.1519 0.1189 0.0846 0.0846 0.0271 0.0312 0.0385 0.0487 0.0487 0.0859
0.0604 0.0604 0.0730 0.0730 0.0756
free energy = -0.914284991726E+02 energy without entropy= -0.908790481258E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 27) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.4613314E-03 (-0.2714131E-03)
number of electron 98.0000011 magnetization
augmentation part 8.7776934 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3878
2.2152 1.7119 0.8388 0.8388 0.9266 0.8273 0.4169 0.4169 0.3448 0.3262
0.1599 0.1522 0.1189 0.0846 0.0846 0.0271 0.0312 0.0385 0.0487 0.0487
0.0858 0.0604 0.0604 0.0730 0.0730 0.0727
free energy = -0.914289605039E+02 energy without entropy= -0.908821597612E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 28) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.3757484E-03 (-0.6279343E-04)
number of electron 98.0000011 magnetization
augmentation part 8.7775138 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3965
2.3676 1.4285 1.4285 0.9545 0.7777 0.7777 0.4187 0.4187 0.3403 0.3403
0.2305 0.1616 0.1520 0.1189 0.0846 0.0846 0.0271 0.0312 0.0385 0.0487
0.0487 0.0858 0.0604 0.0604 0.0731 0.0731 0.0729
free energy = -0.914293362523E+02 energy without entropy= -0.908805487385E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 29) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.2131450E-03 (-0.4698619E-04)
number of electron 98.0000011 magnetization
augmentation part 8.7729739 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4113
2.5482 1.5826 1.5826 0.8593 0.8239 0.8239 0.4515 0.4210 0.4210 0.3511
0.3076 0.1608 0.1519 0.1189 0.1234 0.0846 0.0846 0.0271 0.0312 0.0385
0.0487 0.0487 0.0858 0.0604 0.0604 0.0730 0.0730 0.0728
free energy = -0.914295493974E+02 energy without entropy= -0.908780630172E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 30) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) : 0.8942391E-04 (-0.1559738E-04)
number of electron 98.0000011 magnetization
augmentation part 8.7735774 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4128
2.6538 1.6380 1.6380 0.8531 0.8531 0.7707 0.5553 0.4158 0.4158 0.3246
0.3246 0.1873 0.1577 0.1525 0.1190 0.1226 0.0846 0.0846 0.0271 0.0312
0.0385 0.0487 0.0487 0.0858 0.0604 0.0604 0.0730 0.0730 0.0728
free energy = -0.914294599735E+02 energy without entropy= -0.908796040918E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 31) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) :-0.7342969E-04 (-0.7584779E-05)
number of electron 98.0000011 magnetization
augmentation part 8.7731834 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4311
2.7896 1.9090 1.3465 1.0121 1.0121 0.7063 0.7063 0.4292 0.4292 0.3778
0.3778 0.3119 0.1863 0.1587 0.1523 0.1190 0.1191 0.0846 0.0846 0.0271
0.0312 0.0385 0.0487 0.0487 0.0858 0.0604 0.0604 0.0730 0.0730 0.0728
free energy = -0.914295334031E+02 energy without entropy= -0.908803654937E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 32) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.1018281E-03 (-0.1255534E-04)
number of electron 98.0000011 magnetization
augmentation part 8.7743935 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4484
2.6897 1.8371 1.8371 0.9311 0.9311 0.7427 0.7427 0.7181 0.4230 0.4230
0.4084 0.3793 0.3174 0.1832 0.1596 0.1521 0.1189 0.1182 0.0846 0.0846
0.0271 0.0312 0.0385 0.0487 0.0487 0.0858 0.0604 0.0604 0.0730 0.0730
0.0728
free energy = -0.914296352312E+02 energy without entropy= -0.908830031075E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 33) ---------------------------------------
eigenvalue-minimisations : 90
total energy-change (2. order) :-0.6715753E-04 (-0.2273272E-05)
number of electron 98.0000011 magnetization
augmentation part 8.7735992 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4734
2.7620 1.8694 1.8694 1.1024 1.1024 0.8187 0.8187 0.6729 0.6729 0.4227
0.4227 0.3887 0.3887 0.3169 0.1831 0.1596 0.1521 0.1189 0.1181 0.0846
0.0846 0.0271 0.0312 0.0385 0.0487 0.0487 0.0858 0.0604 0.0604 0.0730
0.0730 0.0728
free energy = -0.914297023888E+02 energy without entropy= -0.908822608187E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 34) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) :-0.6703268E-04 (-0.1185784E-05)
number of electron 98.0000011 magnetization
augmentation part 8.7740240 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4991
2.9147 2.3584 1.5501 1.5501 1.0095 0.8658 0.8658 0.7015 0.7015 0.4837
0.4229 0.4229 0.3932 0.3932 0.3176 0.1831 0.1596 0.1521 0.1189 0.1181
0.0846 0.0846 0.0271 0.0312 0.0385 0.0487 0.0487 0.0858 0.0604 0.0604
0.0730 0.0730 0.0728
free energy = -0.914297694215E+02 energy without entropy= -0.908826359240E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 35) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.3164780E-04 (-0.4591037E-06)
number of electron 98.0000011 magnetization
augmentation part 8.7739414 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5150
2.7448 2.1927 2.1927 1.2869 1.0090 1.0090 0.8304 0.8304 0.7327 0.7327
0.4958 0.4220 0.4220 0.3851 0.3851 0.3173 0.1831 0.1596 0.1521 0.1189
0.1181 0.0846 0.0846 0.0271 0.0312 0.0385 0.0487 0.0487 0.0858 0.0604
0.0604 0.0730 0.0730 0.0728
free energy = -0.914298010693E+02 energy without entropy= -0.908826283331E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 36) ---------------------------------------
eigenvalue-minimisations : 81
total energy-change (2. order) :-0.2358300E-04 (-0.4030184E-06)
number of electron 98.0000011 magnetization
augmentation part 8.7737716 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5721
3.5884 2.6261 1.9382 1.9382 1.0924 1.0924 0.8346 0.8346 0.7793 0.6959
0.6959 0.4221 0.4221 0.4561 0.3852 0.3852 0.3173 0.1831 0.1596 0.1521
0.1189 0.1181 0.0846 0.0846 0.0271 0.0312 0.0385 0.0487 0.0487 0.0858
0.0604 0.0604 0.0730 0.0730 0.0728
free energy = -0.914298246523E+02 energy without entropy= -0.908824624772E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 37) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.2085598E-04 (-0.3202902E-06)
number of electron 98.0000011 magnetization
augmentation part 8.7737584 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6081
4.2692 2.7030 1.9530 1.9530 1.2218 1.2218 0.8329 0.8329 0.8281 0.8281
0.6738 0.6738 0.4222 0.4222 0.4423 0.3867 0.3867 0.3174 0.1831 0.1596
0.1521 0.1189 0.1181 0.0846 0.0846 0.0271 0.0312 0.0385 0.0487 0.0487
0.0858 0.0604 0.0604 0.0730 0.0730 0.0728
free energy = -0.914298455082E+02 energy without entropy= -0.908824388568E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 38) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.6978576E-05 (-0.1553238E-06)
number of electron 98.0000011 magnetization
augmentation part 8.7737584 magnetization
free energy = -0.914298524868E+02 energy without entropy= -0.908823149247E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201 0.7089 0.6991
(the norm of the test charge is 1.0000)
1-112.0624 2 -79.7712 3 -41.2341 4 -42.6026 5 -41.4480
6 -42.8109 7 -41.4984 8 -42.5910 9 -43.1085 10 -45.5050
11 -41.5035 12 -41.2647 13 -41.5546 14 -42.8737 15 -40.6437
16 -41.2283 17 -41.1220 18 -41.2606 19 -40.6207 20 -41.5208
21 -42.4878 22 -41.5078 23 -41.2258 24 -41.5167 25 -41.6283
26 -41.2277 27 -41.6790 28 -41.3595 29 -74.9625 30 -74.9597
31 -75.0049 32 -74.6728 33 -61.8564 34 -59.8770 35 -62.5330
36 -59.5603 37 -61.6761 38 -62.6909 39 -62.7335 40 -62.4475
E-fermi : -5.4715 XC(G=0): -2.4587 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.5956 2.00000
2 -26.5633 2.00000
3 -26.4466 2.00000
4 -26.3871 2.00000
5 -26.2805 2.00000
6 -23.5127 2.00000
7 -20.4172 2.00000
8 -17.3226 2.00000
9 -17.0973 2.00000
10 -16.7354 2.00000
11 -16.1165 2.00000
12 -16.0325 2.00000
13 -15.9835 2.00000
14 -15.8360 2.00000
15 -14.0283 2.00000
16 -13.9397 2.00000
17 -13.9258 2.00000
18 -13.7298 2.00000
19 -12.5828 2.00000
20 -10.7455 2.00000
21 -10.5742 2.00000
22 -9.9824 2.00000
23 -9.9443 2.00000
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--------------------------------------------------------------------------------------------------------
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
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald -33.84895 -417.78177 228.78782 9.54001 -154.26329 235.49376
Hartree 1379.50485 819.96222 1677.74772 -41.92356 -78.46845 163.97630
E(xc) -347.75153 -346.97728 -348.13534 0.35255 -0.75119 0.43193
Local -2431.95037 -1445.41759 -2989.75165 65.32015 226.43060 -396.33296
n-local -12.66136 -2.35603 -3.40465 -3.80353 -4.48424 0.59859
augment 189.93156 188.62403 189.50235 0.03922 0.32931 -0.50743
Kinetic 1222.80577 1177.21591 1219.02304 -33.51273 10.73499 -5.45180
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.8621638 -14.6226544 -14.1228267 -3.9878877 -0.4722737 -1.7916169
in kB -10.3783891 -6.9416549 -6.7043771 -1.8931269 -0.2241974 -0.8505149
external PRESSURE = -8.0081404 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.680E+02 -.245E+03 0.928E+02 -.690E+02 0.250E+03 -.947E+02 0.422E+00 -.496E+01 0.144E+01 0.957E-03 -.193E-02 0.257E-02
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0.389E+02 0.238E+02 0.565E+02 -.393E+02 -.236E+02 -.576E+02 0.308E+00 -.210E+00 0.107E+01 0.618E-03 -.136E-03 -.116E-02
0.216E+02 0.192E+02 -.192E+02 -.292E+02 -.128E+02 0.338E+02 0.735E+01 -.617E+01 -.145E+02 0.201E-02 -.532E-03 0.419E-03
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0.253E+02 0.216E+01 -.775E+01 -.258E+02 -.305E+01 0.648E+01 0.931E+00 0.118E+01 0.191E+01 0.810E-03 -.706E-03 0.270E-03
-.547E+02 0.145E+03 -.775E+02 0.500E+02 -.153E+03 0.744E+02 0.489E+01 0.849E+01 0.337E+01 -.557E-03 0.841E-03 0.353E-04
-.171E+02 0.145E+02 -.161E+01 0.330E+02 -.209E+02 0.597E+01 -.154E+02 0.623E+01 -.428E+01 -.964E-03 -.675E-03 0.180E-03
-.144E+02 0.682E+01 -.788E+01 0.160E+02 -.667E+01 0.824E+01 -.256E+01 -.364E+00 -.756E+00 -.434E-03 -.145E-02 0.127E-02
0.183E+02 -.107E+02 0.102E+02 -.177E+02 0.110E+02 -.998E+01 -.888E+00 -.355E+00 -.283E+00 0.159E-02 -.337E-03 -.269E-03
0.438E+01 0.744E+01 0.759E+01 -.441E+01 -.733E+01 -.775E+01 0.661E-01 -.168E+00 0.246E+00 -.237E-03 0.346E-03 0.824E-04
-----------------------------------------------------------------------------------------------
0.109E+02 0.150E+02 0.111E+02 0.213E-13 0.391E-13 -.231E-13 -.108E+02 -.150E+02 -.111E+02 0.431E-02 -.470E-02 -.975E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.73600 7.41664 7.85737 -0.565905 0.315169 -0.469964
-9.06835 -0.23825 24.15067 -0.104090 -0.378511 -0.525910
3.38997 4.90691 3.56795 0.077306 0.189765 -0.090435
2.43934 13.30332 3.61194 0.006220 -0.030906 -0.030982
0.93723 9.50371 8.40712 -0.404291 -0.027777 -0.424896
2.49349 0.77222 9.73058 -0.143424 0.326848 -0.074752
7.20205 4.82077 12.38164 0.032736 0.042607 -0.195932
2.35289 14.04124 1.91754 0.037574 -0.032954 -0.006863
11.18226 3.71245 3.70212 -0.050977 0.164556 -0.171171
5.46138 15.43610 0.67681 0.521678 1.370308 -0.155402
5.60341 14.39007 4.78344 0.162571 -0.113900 0.163814
-0.29489 15.48585 7.39853 0.054403 0.056974 0.114191
6.49340 1.62881 4.04978 -0.006684 0.015560 0.017379
2.42659 13.61353 2.74374 -0.045817 0.087719 0.026875
6.44048 5.08403 1.49741 0.061132 0.120937 -0.065196
12.39135 5.84685 1.77843 -0.072018 -0.131969 0.060745
7.08747 9.24536 14.65354 0.000216 -0.010872 0.000391
1.02317 4.72050 6.28364 0.243711 -0.290388 -0.332740
6.70016 5.76697 1.30649 -0.049999 -0.045268 0.074957
7.19721 1.84433 4.19674 0.106421 0.033930 -0.015622
9.25540 6.36074 9.36123 0.257544 -0.718191 0.297846
5.06372 14.64315 4.33882 -0.215798 0.054480 -0.156363
12.73621 6.44083 1.48649 0.070418 0.135465 -0.061925
14.42018 3.22818 -0.15479 0.645480 0.375459 0.315400
1.83987 4.72965 14.00099 -0.469179 -0.361920 0.244601
3.67642 5.52609 3.22869 -0.061914 -0.201302 0.093869
5.63433 12.08924 7.89249 0.077226 0.665155 0.302013
13.72455 9.35040 6.10109 0.384144 0.089431 0.332750
5.82990 1.41193 0.59957 -0.485481 -1.164422 0.021671
12.79399 -12.31217 -19.67315 3.076389 1.390597 -0.248760
0.13400 18.79876 40.16356 -2.519073 -2.006474 0.173956
49.50439 -43.58239 28.49584 -0.112046 0.036965 -0.077012
1.95093 1.31656 10.58235 -0.229678 0.250395 0.159422
6.25606 2.51503 0.50356 -0.080897 -0.260714 0.026300
3.73979 2.66910 4.94086 0.450307 0.292105 0.641788
8.46211 5.80503 8.77689 0.169547 0.283417 0.346410
12.24000 3.35984 3.91398 0.424376 -0.172417 0.088380
36.47526 2.69857 -8.22473 -0.988196 -0.212723 -0.393608
15.74278 3.82216 17.73013 -0.280361 -0.078786 -0.091719
-47.03080 56.78884 -12.28617 0.026429 -0.058346 0.086494
-----------------------------------------------------------------------------------
total drift: 0.010790 0.003595 0.000942
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.4298524868 eV
energy without entropy= -90.8823149247 energy(sigma->0) = -91.24733997
d Force =-0.3307802E+01[-0.247E+01,-0.415E+01] d Energy =-0.3214680E+01-0.931E-01
d Force = 0.2110600E+02[ 0.149E+02, 0.273E+02] d Ewald = 0.2071237E+02 0.394E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.157E+01 g(Stress)= 0.000E+00
retain information from N= 9 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 98.3009
eigenvalue spectrum of G is768.1583 81.9956 26.8138 3.9964 2.5344 0.7215 0.1455 0.1405 0.2020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.3251975E+00 (-0.1335821E+01)
number of electron 97.9999998 magnetization
augmentation part 8.7795762 magnetization
free energy = -0.911046480100E+02 energy without entropy= -0.905466045252E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 2) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1280786E+01 (-0.3687262E+00)
number of electron 98.0000001 magnetization
augmentation part 8.4610812 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0356
0.0356
free energy = -0.923854344403E+02 energy without entropy= -0.919365308535E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 3) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1183999E+01 (-0.2226385E+00)
number of electron 97.9999992 magnetization
augmentation part 9.0521746 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0463
0.0463 0.0463
free energy = -0.912014357216E+02 energy without entropy= -0.908586127747E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 4) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1837170E-01 (-0.1370286E+00)
number of electron 98.0000009 magnetization
augmentation part 8.6620385 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0510
0.0656 0.0656 0.0217
free energy = -0.911830640207E+02 energy without entropy= -0.906954794961E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 5) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1472789E-01 (-0.8191016E-01)
number of electron 97.9999992 magnetization
augmentation part 8.6476362 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0707
0.1720 0.0674 0.0257 0.0175
free energy = -0.911977919095E+02 energy without entropy= -0.907319721725E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 6) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.7916088E-01 (-0.5220693E-01)
number of electron 97.9999999 magnetization
augmentation part 8.7775320 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0844
0.2500 0.0870 0.0408 0.0269 0.0174
free energy = -0.911186310301E+02 energy without entropy= -0.906008751469E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 7) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.3271847E-01 (-0.4016971E-01)
number of electron 97.9999995 magnetization
augmentation part 8.7508594 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1053
0.3857 0.1233 0.0518 0.0313 0.0175 0.0223
free energy = -0.911513494995E+02 energy without entropy= -0.905944555295E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 8) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.9962649E-02 (-0.5444171E-01)
number of electron 97.9999999 magnetization
augmentation part 8.7640698 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1200
0.5250 0.1504 0.0577 0.0407 0.0280 0.0175 0.0208
free energy = -0.911613121484E+02 energy without entropy= -0.906534833724E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 9) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.4830915E-01 (-0.2233329E-01)
number of electron 97.9999996 magnetization
augmentation part 8.7658411 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1179
0.5632 0.1612 0.0638 0.0553 0.0346 0.0272 0.0176 0.0208
free energy = -0.911130030005E+02 energy without entropy= -0.906011131613E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 10) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.3580011E-02 (-0.7647439E-02)
number of electron 97.9999998 magnetization
augmentation part 8.7907103 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1257
0.5777 0.2101 0.1299 0.0632 0.0497 0.0352 0.0273 0.0175 0.0207
free energy = -0.911094229894E+02 energy without entropy= -0.905757695286E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 11) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1009116E-01 (-0.3282980E-02)
number of electron 97.9999999 magnetization
augmentation part 8.7989966 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1464
0.5764 0.4637 0.1523 0.0735 0.0548 0.0434 0.0340 0.0272 0.0175 0.0207
free energy = -0.911195141455E+02 energy without entropy= -0.905822975659E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 12) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.4850568E-02 (-0.3157396E-02)
number of electron 97.9999998 magnetization
augmentation part 8.7996754 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1554
0.5989 0.5989 0.1599 0.0974 0.0616 0.0514 0.0175 0.0207 0.0415 0.0273
0.0338
free energy = -0.911146635772E+02 energy without entropy= -0.905820794103E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 13) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.1825397E-02 (-0.1997475E-02)
number of electron 97.9999997 magnetization
augmentation part 8.7841428 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1812
0.7202 0.7202 0.2630 0.1462 0.0751 0.0597 0.0502 0.0175 0.0207 0.0273
0.0338 0.0407
free energy = -0.911128381801E+02 energy without entropy= -0.905815214683E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 14) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.2277396E-02 (-0.7612478E-03)
number of electron 97.9999998 magnetization
augmentation part 8.7773917 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2000
1.0082 0.7160 0.3343 0.1505 0.0810 0.0660 0.0534 0.0502 0.0175 0.0207
0.0273 0.0338 0.0407
free energy = -0.911151155763E+02 energy without entropy= -0.905808573326E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 15) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1568371E-02 (-0.6438572E-03)
number of electron 97.9999998 magnetization
augmentation part 8.7760192 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2182
1.2400 0.7482 0.3860 0.1699 0.1342 0.0778 0.0603 0.0175 0.0207 0.0273
0.0515 0.0338 0.0404 0.0468
free energy = -0.911135472054E+02 energy without entropy= -0.905724036988E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 16) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.3506173E-03 (-0.3238380E-03)
number of electron 97.9999998 magnetization
augmentation part 8.7802285 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2337
1.4692 0.7842 0.4229 0.2267 0.1436 0.0868 0.0744 0.0600 0.0175 0.0207
0.0273 0.0338 0.0507 0.0405 0.0465
free energy = -0.911138978228E+02 energy without entropy= -0.905708468308E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 17) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1731113E-03 (-0.2772040E-03)
number of electron 97.9999998 magnetization
augmentation part 8.7649824 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2523
1.7103 0.8667 0.4670 0.3021 0.1469 0.1190 0.0770 0.0175 0.0207 0.0613
0.0273 0.0338 0.0510 0.0510 0.0405 0.0449
free energy = -0.911140709341E+02 energy without entropy= -0.905740555705E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 18) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.3105273E-03 (-0.1738731E-03)
number of electron 97.9999998 magnetization
augmentation part 8.7718752 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2573
1.9073 0.8562 0.4875 0.3274 0.1473 0.1385 0.0863 0.0769 0.0175 0.0207
0.0273 0.0612 0.0338 0.0405 0.0506 0.0506 0.0451
free energy = -0.911137604068E+02 energy without entropy= -0.905744928778E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 19) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1832682E-03 (-0.9299932E-04)
number of electron 97.9999998 magnetization
augmentation part 8.7754406 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2662
2.0084 0.8340 0.5085 0.4087 0.2572 0.1505 0.1236 0.0815 0.0745 0.0175
0.0207 0.0273 0.0609 0.0338 0.0405 0.0501 0.0501 0.0446
free energy = -0.911135771386E+02 energy without entropy= -0.905726805330E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 20) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.1655372E-03 (-0.2503243E-04)
number of electron 97.9999998 magnetization
augmentation part 8.7741333 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2951
2.2286 0.8518 0.8518 0.4760 0.3071 0.1511 0.1368 0.1065 0.0792 0.0728
0.0175 0.0207 0.0273 0.0609 0.0338 0.0405 0.0502 0.0502 0.0447
free energy = -0.911137426758E+02 energy without entropy= -0.905739305218E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 21) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) : 0.6445799E-05 (-0.2084927E-04)
number of electron 97.9999998 magnetization
augmentation part 8.7758004 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2918
2.2700 0.8941 0.8941 0.4730 0.3101 0.1506 0.1434 0.1148 0.0904 0.0769
0.0734 0.0175 0.0207 0.0273 0.0608 0.0338 0.0502 0.0502 0.0405 0.0447
free energy = -0.911137362300E+02 energy without entropy= -0.905725912527E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 22) ---------------------------------------
eigenvalue-minimisations : 81
total energy-change (2. order) : 0.1057153E-04 (-0.9979666E-05)
number of electron 97.9999998 magnetization
augmentation part 8.7754552 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3171
2.3451 1.0452 1.0452 0.4746 0.4746 0.3030 0.1518 0.1370 0.1100 0.0175
0.0207 0.0790 0.0757 0.0720 0.0273 0.0609 0.0338 0.0405 0.0502 0.0502
0.0447
free energy = -0.911137256585E+02 energy without entropy= -0.905735136289E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 23) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.1136736E-04 (-0.1151124E-05)
number of electron 97.9999998 magnetization
augmentation part 8.7758122 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3275
2.4063 1.1122 1.1122 0.5280 0.5280 0.3102 0.2383 0.1515 0.1367 0.1096
0.0796 0.0175 0.0207 0.0748 0.0718 0.0273 0.0609 0.0338 0.0405 0.0502
0.0502 0.0447
free energy = -0.911137370258E+02 energy without entropy= -0.905734537999E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 24) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.8008248E-05 (-0.2553451E-05)
number of electron 97.9999998 magnetization
augmentation part 8.7758122 magnetization
free energy = -0.911137450341E+02 energy without entropy= -0.905739613729E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201 0.7089 0.6991
(the norm of the test charge is 1.0000)
1-112.0695 2 -79.7665 3 -41.2804 4 -42.6097 5 -41.4254
6 -42.7732 7 -41.5033 8 -42.5983 9 -43.0387 10 -45.5872
11 -41.4591 12 -41.2744 13 -41.5493 14 -42.8808 15 -40.6768
16 -41.2127 17 -41.1288 18 -41.2792 19 -40.6549 20 -41.5154
21 -42.5023 22 -41.4621 23 -41.2105 24 -41.5301 25 -41.6371
26 -41.2716 27 -41.6487 28 -41.3311 29 -74.9836 30 -74.9383
31 -74.9811 32 -74.6803 33 -61.8595 34 -59.8870 35 -62.5444
36 -59.5664 37 -61.6956 38 -62.7002 39 -62.7367 40 -62.4557
E-fermi : -5.4761 XC(G=0): -2.4608 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.6028 2.00000
2 -26.5699 2.00000
3 -26.4552 2.00000
4 -26.3938 2.00000
5 -26.2873 2.00000
6 -23.5599 2.00000
7 -20.4149 2.00000
8 -17.2713 2.00000
9 -17.1087 2.00000
10 -16.7594 2.00000
11 -16.1921 2.00000
12 -15.9988 2.00000
13 -15.9893 2.00000
14 -15.8076 2.00000
15 -14.0350 2.00000
16 -13.9446 2.00000
17 -13.9330 2.00000
18 -13.7502 2.00000
19 -12.5899 2.00000
20 -10.7423 2.00000
21 -10.5604 2.00000
22 -10.0191 2.00000
23 -9.9331 2.00000
24 -9.9049 2.00000
25 -9.4781 2.00000
26 -9.3488 2.00000
27 -9.1820 2.00000
28 -7.7605 2.00000
29 -7.6547 2.00000
30 -7.6102 2.00000
31 -7.4063 2.00000
32 -6.2741 2.00000
33 -6.0666 2.00024
34 -6.0085 2.00109
35 -5.8620 2.01993
36 -5.7916 2.04820
37 -5.7598 2.06215
38 -5.7333 2.06985
39 -5.6702 2.04365
40 -5.6571 2.02453
41 -5.6491 2.00977
42 -5.5568 1.62535
43 -5.5478 1.56595
44 -5.5417 1.52336
45 -5.5205 1.36605
46 -5.5034 1.22855
47 -5.4864 1.08741
48 -5.4822 1.05217
49 -5.4763 1.00232
50 -5.4586 0.85285
51 -5.4466 0.75365
52 -5.4427 0.72161
53 -5.4327 0.64264
54 -5.4286 0.61072
55 -5.4254 0.58589
56 -5.4036 0.42895
57 -5.3910 0.34738
58 -5.3648 0.20113
59 -5.3633 0.19390
60 -5.3524 0.14395
61 -5.3445 0.11138
62 -5.2952 -0.02435
63 -5.2690 -0.05681
64 -5.2193 -0.06992
65 -5.2159 -0.06931
66 -5.1767 -0.05559
67 -5.1506 -0.04360
68 -5.0125 -0.00502
69 -4.8134 -0.00003
70 -4.6582 -0.00000
71 -4.5806 -0.00000
72 -3.4071 -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
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-0.014 -25.877 -0.050 -0.070 0.082 0.007 8.028 0.024
0.086 -0.050 -25.926 -0.003 0.063 -0.041 0.024 8.051
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald -37.98778 -415.42228 229.07493 9.66030 -153.58221 235.03877
Hartree 1376.99787 821.30378 1677.70332 -42.00639 -77.76584 163.45742
E(xc) -347.77320 -346.96161 -348.13130 0.33604 -0.75310 0.42568
Local -2424.81435 -1449.06445 -2990.24564 65.88384 225.06210 -395.10320
n-local -12.36734 -2.52953 -3.49475 -3.78532 -4.44420 0.69863
augment 189.91564 188.64875 189.51506 0.03789 0.35373 -0.50490
Kinetic 1222.48026 1178.04111 1219.58359 -33.40750 10.62560 -5.85153
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.4410379 -13.8763589 -13.8869247 -3.2811317 -0.5039232 -1.8391264
in kB -10.1784726 -6.5873741 -6.5923899 -1.5576162 -0.2392220 -0.8730686
external PRESSURE = -7.7860789 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.682E+02 -.245E+03 0.927E+02 -.692E+02 0.250E+03 -.946E+02 0.428E+00 -.491E+01 0.143E+01 -.479E-01 0.875E-01 -.410E-01
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0.422E+01 0.112E+02 0.214E+01 -.411E+01 -.114E+02 -.236E+01 -.150E+00 0.278E+00 0.247E+00 -.621E-03 0.229E-02 0.805E-04
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0.104E+02 0.719E+01 -.252E+01 -.128E+02 -.113E+02 0.449E+01 0.232E+01 0.403E+01 -.195E+01 0.504E-03 -.124E-02 -.974E-03
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0.407E+01 -.794E+01 -.215E+01 -.389E+01 0.768E+01 0.187E+01 0.471E-01 -.331E-01 -.693E-01 0.114E-02 -.102E-03 -.186E-02
-.106E+02 -.307E+02 0.696E+01 0.123E+02 0.353E+02 -.826E+01 -.174E+01 -.452E+01 0.133E+01 -.799E-03 -.148E-02 -.234E-02
-.298E+02 -.841E+00 -.152E+01 0.346E+02 0.229E+01 0.245E+01 -.470E+01 -.143E+01 -.955E+00 -.201E-02 -.165E-02 -.256E-02
-.504E+02 -.119E+02 -.427E+02 0.542E+02 0.135E+02 0.456E+02 -.349E+01 -.236E+01 -.263E+01 0.116E-01 0.631E-02 0.125E-01
0.141E+02 0.737E+01 0.111E+02 -.177E+02 -.570E+01 -.140E+02 0.365E+01 -.170E+01 0.296E+01 -.622E-02 -.193E-02 -.421E-02
-.838E+01 -.241E+02 0.119E+02 0.108E+02 0.282E+02 -.140E+02 -.235E+01 -.403E+01 0.200E+01 0.598E-03 -.796E-03 -.839E-03
0.619E+01 0.117E+01 0.241E+01 -.562E+01 -.838E+00 -.223E+01 0.704E-01 0.409E-01 0.751E-01 0.125E-02 -.115E-02 0.207E-02
0.251E+01 -.104E+02 0.871E+00 -.294E+01 0.101E+02 -.690E+00 -.545E-01 -.222E-01 0.504E-01 0.807E-03 -.671E-03 0.248E-02
-.547E+01 -.298E+02 0.112E+02 0.735E+01 0.339E+02 -.134E+02 -.186E+01 -.405E+01 0.222E+01 0.744E-04 -.958E-03 -.142E-02
0.190E+01 0.861E+01 0.209E+01 -.183E+01 -.799E+01 -.180E+01 0.919E-02 -.692E-02 -.886E-02 -.163E-02 0.840E-03 -.249E-02
-.573E+00 -.264E+01 -.304E+00 0.910E+00 0.272E+01 0.592E+00 0.165E-01 0.151E-01 0.100E-01 0.230E-02 0.116E-02 -.562E-03
0.479E+01 0.142E+03 -.335E+02 -.698E+01 -.148E+03 0.341E+02 0.175E+01 0.443E+01 -.612E+00 -.944E-02 -.395E-02 0.101E-01
0.449E+02 0.258E+02 -.135E+02 -.472E+02 -.268E+02 0.137E+02 0.512E+01 0.225E+01 -.447E+00 -.757E-02 -.660E-02 0.101E-01
-.802E+01 -.492E+02 -.188E+01 0.947E+01 0.518E+02 0.191E+01 -.368E+01 -.450E+01 0.112E+00 0.330E-02 0.156E-02 0.626E-02
0.393E+02 0.239E+02 0.569E+02 -.398E+02 -.236E+02 -.581E+02 0.346E+00 -.208E+00 0.113E+01 -.222E-02 0.314E-02 0.202E-01
0.218E+02 0.194E+02 -.189E+02 -.293E+02 -.131E+02 0.335E+02 0.728E+01 -.606E+01 -.146E+02 0.398E-02 -.573E-02 0.822E-02
-.969E+02 -.173E+03 0.121E+02 0.107E+03 0.198E+03 -.139E+02 -.992E+01 -.249E+02 0.175E+01 -.352E-02 0.387E-03 0.448E-03
0.250E+02 0.244E+01 -.813E+01 -.254E+02 -.334E+01 0.695E+01 0.774E+00 0.121E+01 0.177E+01 -.127E-02 -.120E-01 -.109E-01
-.550E+02 0.145E+03 -.773E+02 0.503E+02 -.153E+03 0.743E+02 0.487E+01 0.856E+01 0.335E+01 -.263E-02 -.101E-01 0.132E-01
-.168E+02 0.144E+02 -.143E+01 0.324E+02 -.208E+02 0.575E+01 -.154E+02 0.625E+01 -.426E+01 0.231E-02 -.578E-02 -.826E-02
-.142E+02 0.724E+01 -.754E+01 0.157E+02 -.710E+01 0.787E+01 -.243E+01 -.344E+00 -.669E+00 -.925E-02 -.852E-02 -.142E-01
0.187E+02 -.108E+02 0.103E+02 -.182E+02 0.111E+02 -.103E+02 -.743E+00 -.351E+00 -.550E-03 0.202E-02 -.936E-02 -.796E-02
0.434E+01 0.741E+01 0.758E+01 -.440E+01 -.730E+01 -.775E+01 0.695E-01 -.183E+00 0.266E+00 0.121E-01 0.723E-02 -.349E-02
-----------------------------------------------------------------------------------------------
0.108E+02 0.144E+02 0.110E+02 0.551E-13 0.870E-13 0.178E-14 -.107E+02 -.145E+02 -.109E+02 -.644E-01 0.293E-01 -.292E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.73600 7.41664 7.85737 -0.568162 0.314500 -0.470936
-9.06770 -0.22733 24.16988 -0.096569 -0.334272 -0.505065
3.39160 4.90993 3.56588 -0.008535 0.005269 0.010218
2.43946 13.30342 3.61184 0.005727 -0.027897 -0.035408
0.95618 9.50546 8.42681 -0.376931 -0.025582 -0.396895
2.49406 0.77021 9.72826 -0.196182 0.383817 -0.011795
7.20109 4.81953 12.38545 0.031398 0.041054 -0.192791
2.35274 14.04100 1.91780 0.037008 -0.035041 -0.000916
11.17572 3.71413 3.70266 0.147839 0.098752 -0.127241
5.46369 15.44164 0.67676 0.414878 1.085795 -0.131167
5.60658 14.38900 4.78569 -0.037079 -0.020430 -0.000310
-0.29619 15.48548 7.39736 0.051129 0.060642 0.116762
6.49255 1.62817 4.04966 0.052493 0.033853 0.028987
2.42667 13.61334 2.74368 -0.045186 0.086520 0.025297
6.44100 5.08600 1.49732 0.008386 -0.017008 -0.026190
12.39062 5.84575 1.77905 -0.027610 -0.054621 0.023004
7.08747 9.24544 14.65354 0.000116 -0.010738 0.000301
1.01067 4.72926 6.28749 0.230716 -0.288699 -0.347802
6.69955 5.76438 1.30657 0.002491 0.092224 0.035889
7.19818 1.84424 4.19678 0.045848 0.016707 -0.027855
9.25186 6.36588 9.35704 0.275242 -0.716978 0.309293
5.06107 14.64476 4.33639 -0.017067 -0.038670 0.007903
12.73695 6.44182 1.48593 0.025822 0.057856 -0.023893
14.40478 3.22112 -0.18971 0.635734 0.373455 0.253937
1.84243 4.73243 13.99433 -0.485191 -0.369199 0.234517
3.67470 5.52382 3.23013 0.025114 -0.011623 -0.009414
5.63160 12.06398 7.88427 0.072783 0.615752 0.282956
13.70531 9.34934 6.08087 0.355614 0.092748 0.297402
5.82833 1.40996 0.59894 -0.440842 -1.039303 0.008866
12.76716 -12.32045 -19.66372 2.805539 1.251303 -0.231873
0.16364 18.81048 40.16789 -2.226460 -1.908796 0.150175
49.50903 -43.58312 28.50046 -0.103531 0.037551 -0.067391
1.95017 1.31711 10.58300 -0.198475 0.231021 0.093575
6.25434 2.51133 0.50316 -0.020681 -0.100791 0.011694
3.73336 2.66382 4.92407 0.379364 0.292203 0.583805
8.46234 5.80390 8.77400 0.151864 0.282008 0.328376
12.24093 3.35789 3.91612 0.221208 -0.106922 0.048413
36.49624 2.70781 -8.22359 -0.930740 -0.208798 -0.352230
15.75523 3.82641 17.75651 -0.224561 -0.073989 0.014311
-47.03092 56.78870 -12.28622 0.027488 -0.063671 0.093490
-----------------------------------------------------------------------------------
total drift: 0.013710 -0.002144 0.002026
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.1137450341 eV
energy without entropy= -90.5739613729 energy(sigma->0) = -90.93381715
d Force =-0.3162107E+00[-0.305E+00,-0.327E+00] d Energy =-0.3161075E+00-0.103E-03
d Force = 0.1493160E+01[ 0.136E+01, 0.162E+01] d Ewald = 0.1492191E+01 0.969E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.128E+01 g(Stress)= 0.000E+00
retain information from N= 8 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 40.6357
eigenvalue spectrum of G is308.1654 7.0922 3.5304 2.3085 2.3085 0.2084 0.4420 1.0300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 1) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.6382758E+00 (-0.5391998E+01)
number of electron 98.0000000 magnetization
augmentation part 8.7689119 magnetization
free energy = -0.904754612567E+02 energy without entropy= -0.899027805883E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 2) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1048228E+01 (-0.4252342E+00)
number of electron 97.9999995 magnetization
augmentation part 8.9908717 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0524
0.0524
free energy = -0.915236889112E+02 energy without entropy= -0.910792350087E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 3) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.8765718E+00 (-0.2889003E+00)
number of electron 98.0000006 magnetization
augmentation part 8.5651485 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0606
0.0910 0.0301
free energy = -0.906471171392E+02 energy without entropy= -0.901063746500E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 4) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.5505988E-01 (-0.1413778E+00)
number of electron 97.9999995 magnetization
augmentation part 8.9949373 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0913
0.2050 0.0479 0.0209
free energy = -0.907021770147E+02 energy without entropy= -0.903925351786E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 5) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.8495093E-01 (-0.1039965E+00)
number of electron 98.0000005 magnetization
augmentation part 8.7612626 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0984
0.2756 0.0655 0.0334 0.0190
free energy = -0.906172260820E+02 energy without entropy= -0.901043770122E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 6) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1235228E-01 (-0.1008351E+00)
number of electron 97.9999994 magnetization
augmentation part 8.6250530 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1110
0.3781 0.0952 0.0421 0.0184 0.0214
free energy = -0.906048737991E+02 energy without entropy= -0.900311143670E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 7) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1326803E-01 (-0.7715099E-01)
number of electron 98.0000000 magnetization
augmentation part 8.8514313 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1348
0.5552 0.1347 0.0488 0.0322 0.0204 0.0177
free energy = -0.906181418337E+02 energy without entropy= -0.901026188592E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 8) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.7240846E-02 (-0.7030447E-01)
number of electron 97.9999994 magnetization
augmentation part 8.7562659 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1364
0.6492 0.1490 0.0498 0.0431 0.0264 0.0198 0.0176
free energy = -0.906109009879E+02 energy without entropy= -0.900959285674E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 9) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.6964999E-01 (-0.6035746E-01)
number of electron 98.0000000 magnetization
augmentation part 8.7541770 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1333
0.6824 0.1617 0.0707 0.0540 0.0353 0.0250 0.0195 0.0175
free energy = -0.905412509930E+02 energy without entropy= -0.900283950011E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 10) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1019882E-01 (-0.1726031E-01)
number of electron 97.9999998 magnetization
augmentation part 8.8349968 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1388
0.6945 0.2345 0.1286 0.0562 0.0429 0.0313 0.0244 0.0176 0.0195
free energy = -0.905514498147E+02 energy without entropy= -0.900214626540E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 11) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.6840982E-02 (-0.6962571E-02)
number of electron 97.9999999 magnetization
augmentation part 8.7958009 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1432
0.6867 0.3346 0.1463 0.0798 0.0509 0.0417 0.0300 0.0244 0.0176 0.0194
free energy = -0.905446088331E+02 energy without entropy= -0.900004807665E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 12) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.8699768E-03 (-0.5180179E-02)
number of electron 97.9999999 magnetization
augmentation part 8.7912167 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1508
0.5872 0.5387 0.1787 0.1120 0.0568 0.0532 0.0410 0.0302 0.0244 0.0176
0.0195
free energy = -0.905454788098E+02 energy without entropy= -0.900166129227E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 13) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.5425881E-03 (-0.3794054E-02)
number of electron 97.9999999 magnetization
augmentation part 8.8001731 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1813
0.7227 0.7227 0.2711 0.1350 0.0894 0.0549 0.0479 0.0409 0.0301 0.0244
0.0176 0.0195
free energy = -0.905449362217E+02 energy without entropy= -0.900036129130E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 14) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.4723216E-03 (-0.2054516E-02)
number of electron 97.9999999 magnetization
augmentation part 8.7868388 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2007
0.8644 0.8644 0.3205 0.1488 0.1070 0.0714 0.0527 0.0483 0.0407 0.0301
0.0244 0.0176 0.0195
free energy = -0.905454085433E+02 energy without entropy= -0.899968124170E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 15) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.4532624E-03 (-0.1326990E-02)
number of electron 97.9999999 magnetization
augmentation part 8.7828686 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2315
1.0892 1.0892 0.3770 0.1871 0.1262 0.0865 0.0553 0.0525 0.0465 0.0407
0.0301 0.0176 0.0195 0.0244
free energy = -0.905449552809E+02 energy without entropy= -0.900013117192E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 16) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.8414866E-03 (-0.1177912E-02)
number of electron 97.9999999 magnetization
augmentation part 8.7840039 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2608
1.6736 1.0071 0.4234 0.2264 0.1340 0.0972 0.0723 0.0176 0.0195 0.0244
0.0301 0.0537 0.0487 0.0406 0.0438
free energy = -0.905457967675E+02 energy without entropy= -0.899968522185E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 17) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1384900E-02 (-0.5639691E-03)
number of electron 97.9999999 magnetization
augmentation part 8.7759929 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2564
1.7723 0.9961 0.4150 0.2416 0.1355 0.1086 0.0867 0.0690 0.0176 0.0195
0.0244 0.0301 0.0534 0.0490 0.0407 0.0438
free energy = -0.905444118679E+02 energy without entropy= -0.899921897272E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 18) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1847640E-03 (-0.2934051E-03)
number of electron 97.9999999 magnetization
augmentation part 8.7720689 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2633
1.9052 0.9783 0.3824 0.3824 0.1970 0.1344 0.0964 0.0728 0.0176 0.0195
0.0244 0.0301 0.0540 0.0496 0.0479 0.0407 0.0428
free energy = -0.905445966318E+02 energy without entropy= -0.899919244206E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 19) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.1782591E-03 (-0.1945228E-03)
number of electron 97.9999999 magnetization
augmentation part 8.7751256 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2932
2.1429 0.9506 0.5961 0.5961 0.2170 0.1520 0.1308 0.0956 0.0722 0.0176
0.0195 0.0244 0.0301 0.0538 0.0487 0.0469 0.0407 0.0429
free energy = -0.905444183727E+02 energy without entropy= -0.899940813422E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 20) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.3973962E-03 (-0.1861626E-03)
number of electron 97.9999999 magnetization
augmentation part 8.7699862 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2970
2.3102 0.8370 0.8370 0.5691 0.2213 0.1657 0.1323 0.0959 0.0776 0.0721
0.0176 0.0195 0.0244 0.0301 0.0538 0.0488 0.0470 0.0407 0.0428
free energy = -0.905448157690E+02 energy without entropy= -0.899963019384E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 21) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.4958977E-03 (-0.1537994E-03)
number of electron 97.9999999 magnetization
augmentation part 8.7769874 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3020
2.3756 0.8946 0.8946 0.5482 0.2602 0.2205 0.1508 0.1313 0.0958 0.0730
0.0698 0.0176 0.0195 0.0244 0.0301 0.0538 0.0487 0.0470 0.0407 0.0428
free energy = -0.905443198713E+02 energy without entropy= -0.899928619085E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 22) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.1953635E-03 (-0.2050952E-04)
number of electron 97.9999999 magnetization
augmentation part 8.7750384 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3059
2.4139 0.9574 0.9574 0.5261 0.3871 0.2215 0.1565 0.1316 0.1101 0.0956
0.0726 0.0689 0.0176 0.0195 0.0244 0.0301 0.0538 0.0487 0.0470 0.0407
0.0428
free energy = -0.905445152348E+02 energy without entropy= -0.899948531838E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 23) ---------------------------------------
eigenvalue-minimisations : 90
total energy-change (2. order) :-0.2031535E-04 (-0.1743705E-04)
number of electron 97.9999999 magnetization
augmentation part 8.7770398 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3287
2.4880 1.1613 1.1613 0.5423 0.5423 0.2229 0.1950 0.1523 0.1316 0.0958
0.0759 0.0725 0.0176 0.0195 0.0244 0.0301 0.0668 0.0538 0.0407 0.0487
0.0470 0.0428
free energy = -0.905445355501E+02 energy without entropy= -0.899939558235E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 24) ---------------------------------------
eigenvalue-minimisations : 81
total energy-change (2. order) :-0.5670054E-06 (-0.6249225E-05)
number of electron 97.9999999 magnetization
augmentation part 8.7770398 magnetization
free energy = -0.905445361171E+02 energy without entropy= -0.899950813883E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201 0.7089 0.6991
(the norm of the test charge is 1.0000)
1-112.0828 2 -79.7596 3 -41.2855 4 -42.6190 5 -41.3822
6 -42.7595 7 -41.5098 8 -42.6082 9 -43.0269 10 -45.5876
11 -41.4555 12 -41.2822 13 -41.5673 14 -42.8915 15 -40.6747
16 -41.2046 17 -41.1354 18 -41.3060 19 -40.6524 20 -41.5327
21 -42.5092 22 -41.4580 23 -41.2027 24 -41.5432 25 -41.6397
26 -41.2730 27 -41.6277 28 -41.2803 29 -75.0202 30 -74.9054
31 -74.9444 32 -74.6919 33 -61.8515 34 -59.9160 35 -62.5516
36 -59.5786 37 -61.7065 38 -62.7013 39 -62.7365 40 -62.4673
E-fermi : -5.4809 XC(G=0): -2.4609 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.6162 2.00000
2 -26.5811 2.00000
3 -26.4740 2.00000
4 -26.4066 2.00000
5 -26.3003 2.00000
6 -23.5937 2.00000
7 -20.4123 2.00000
8 -17.1973 2.00000
9 -17.1238 2.00000
10 -16.8004 2.00000
11 -16.1979 2.00000
12 -16.0245 2.00000
13 -15.9853 2.00000
14 -15.7935 2.00000
15 -14.0491 2.00000
16 -13.9496 2.00000
17 -13.9432 2.00000
18 -13.7637 2.00000
19 -12.6005 2.00000
20 -10.7064 2.00000
21 -10.5724 2.00000
22 -10.0256 2.00000
23 -9.9275 2.00000
24 -9.9110 2.00000
25 -9.4825 2.00000
26 -9.3850 2.00000
27 -9.2121 2.00000
28 -7.7685 2.00000
29 -7.6753 2.00000
30 -7.5988 2.00000
31 -7.4281 2.00000
32 -6.1626 2.00002
33 -6.0256 2.00081
34 -5.9831 2.00221
35 -5.8188 2.03804
36 -5.7757 2.05760
37 -5.7380 2.06988
38 -5.6990 2.06425
39 -5.6717 2.03927
40 -5.6533 2.00846
41 -5.6420 1.98279
42 -5.5592 1.60940
43 -5.5522 1.56279
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61 -5.3543 0.13143
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63 -5.2741 -0.05666
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68 -5.0721 -0.01383
69 -4.8260 -0.00004
70 -4.7047 -0.00000
71 -4.6769 -0.00000
72 -3.4096 -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
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald -48.17937 -407.30303 227.16954 9.52702 -148.04981 234.88487
Hartree 1368.46209 827.48349 1674.89180 -40.95974 -73.49628 162.77121
E(xc) -347.78262 -346.89628 -348.10186 0.31428 -0.74931 0.41639
Local -2405.22562 -1464.18271 -2985.62041 65.14816 215.44019 -393.63199
n-local -11.96093 -2.64413 -3.65387 -3.63620 -4.30383 0.74859
augment 189.89423 188.66474 189.51943 0.02954 0.35879 -0.49895
Kinetic 1222.03637 1178.85288 1219.89767 -33.33268 10.27350 -6.54841
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.6479762 -13.9171631 -13.7898193 -2.9096163 -0.5267455 -1.8582730
in kB -9.8019909 -6.6067447 -6.5462921 -1.3812507 -0.2500562 -0.8821579
external PRESSURE = -7.6516759 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.686E+02 -.247E+03 0.922E+02 -.696E+02 0.252E+03 -.940E+02 0.461E+00 -.471E+01 0.137E+01 -.408E-01 0.529E-01 -.317E-01
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0.871E+01 0.128E+01 -.613E+01 -.106E+02 -.527E+01 0.833E+01 0.186E+01 0.402E+01 -.219E+01 -.311E-03 -.467E-02 0.456E-03
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0.163E+01 -.253E+01 -.244E+01 -.193E+01 0.251E+01 0.213E+01 -.185E-01 0.261E-02 -.315E-01 -.502E-03 0.126E-02 -.917E-03
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0.472E+01 0.142E+03 -.341E+02 -.700E+01 -.148E+03 0.348E+02 0.176E+01 0.445E+01 -.638E+00 0.104E-01 0.428E-02 0.354E-01
0.403E+02 0.247E+02 -.134E+02 -.424E+02 -.256E+02 0.136E+02 0.437E+01 0.189E+01 -.416E+00 0.109E-01 -.881E-02 0.159E-03
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0.402E+02 0.240E+02 0.579E+02 -.407E+02 -.238E+02 -.592E+02 0.424E+00 -.205E+00 0.125E+01 -.358E-02 0.170E-02 0.321E-02
0.226E+02 0.192E+02 -.185E+02 -.300E+02 -.129E+02 0.332E+02 0.722E+01 -.600E+01 -.146E+02 0.331E-03 -.658E-02 -.142E-01
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0.249E+02 0.290E+01 -.859E+01 -.253E+02 -.384E+01 0.752E+01 0.723E+00 0.123E+01 0.161E+01 -.306E-03 -.892E-02 -.932E-03
-.558E+02 0.146E+03 -.769E+02 0.511E+02 -.155E+03 0.739E+02 0.483E+01 0.883E+01 0.335E+01 -.560E-02 -.646E-02 -.931E-03
-.171E+02 0.145E+02 -.110E+01 0.328E+02 -.208E+02 0.528E+01 -.155E+02 0.625E+01 -.414E+01 0.693E-02 -.833E-02 -.766E-02
-.139E+02 0.801E+01 -.773E+01 0.154E+02 -.791E+01 0.808E+01 -.234E+01 -.259E+00 -.707E+00 -.169E-01 -.193E-01 -.871E-02
0.198E+02 -.110E+02 0.104E+02 -.195E+02 0.112E+02 -.108E+02 -.469E+00 -.285E+00 0.568E+00 0.363E-02 -.900E-02 -.570E-02
0.428E+01 0.735E+01 0.757E+01 -.433E+01 -.721E+01 -.777E+01 0.773E-01 -.225E+00 0.318E+00 0.165E-02 0.874E-02 -.395E-02
-----------------------------------------------------------------------------------------------
0.104E+02 0.139E+02 0.103E+02 0.302E-13 0.471E-13 -.657E-13 -.104E+02 -.139E+02 -.103E+02 -.108E-01 0.708E-02 -.475E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.73600 7.41664 7.85737 -0.578206 0.333397 -0.482381
-9.06942 -0.23912 24.20996 -0.099013 -0.333113 -0.466233
3.39250 4.91015 3.56458 -0.000825 0.022591 -0.000283
2.43960 13.30416 3.61199 0.007289 -0.034006 -0.026788
0.99818 9.50897 8.47055 -0.315903 -0.021471 -0.334537
2.49796 0.76089 9.72662 -0.208097 0.402320 -0.009516
7.19852 4.81617 12.39670 0.028000 0.036851 -0.182842
2.35185 14.04099 1.91858 0.038483 -0.032970 -0.012019
11.16556 3.71433 3.70732 0.195971 0.083147 -0.106214
5.46343 15.43992 0.67862 0.453048 1.187628 -0.140575
5.60878 14.38946 4.78615 -0.109671 0.013086 -0.060468
-0.29968 15.48415 7.39371 0.047560 0.067036 0.123205
6.49217 1.62677 4.04898 0.052330 0.031634 0.026503
2.42756 13.61159 2.74314 -0.047483 0.090090 0.028238
6.43980 5.08472 1.49911 0.029107 0.037503 -0.041219
12.38990 5.84504 1.77964 0.003275 -0.000901 -0.003084
7.08747 9.24579 14.65352 0.000184 -0.011114 0.000322
0.97466 4.75632 6.30267 0.181380 -0.271242 -0.376493
6.70038 5.76319 1.30458 -0.017950 0.038174 0.051285
7.19750 1.84311 4.19668 0.050538 0.016693 -0.030184
9.23958 6.38766 9.34303 0.262520 -0.743817 0.295723
5.06082 14.64626 4.33536 0.054566 -0.073109 0.067959
12.73770 6.44227 1.48549 -0.004842 0.002707 0.003017
14.36173 3.20035 -0.26776 0.602329 0.361137 0.144290
1.85528 4.74418 13.97539 -0.498523 -0.373618 0.205414
3.67338 5.52613 3.22950 0.017749 -0.022080 -0.003544
5.62818 12.03373 7.87616 0.069654 0.573974 0.276116
13.66319 9.34610 6.03748 0.292201 0.102157 0.216565
5.82793 1.41135 0.59828 -0.514442 -1.215803 0.013282
12.71216 -12.33462 -19.64559 2.320318 1.018926 -0.210032
0.20963 18.84190 40.16996 -1.725625 -1.722760 0.111598
49.52014 -43.58492 28.51077 -0.084568 0.039762 -0.043114
1.95451 1.31234 10.57981 -0.202823 0.252472 0.087536
6.25378 2.51232 0.50157 0.004488 -0.029157 0.001657
3.75259 2.64057 4.89837 0.366406 0.283555 0.528489
8.46139 5.79808 8.76310 0.174295 0.295144 0.340559
12.23313 3.35726 3.91882 0.151819 -0.092424 0.038759
36.52184 2.74049 -8.24289 -0.908853 -0.180343 -0.363643
15.79071 3.83780 17.82526 -0.116488 -0.053300 0.221333
-47.03156 56.78913 -12.28747 0.029802 -0.078752 0.111320
-----------------------------------------------------------------------------------
total drift: 0.011345 0.003652 -0.000771
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.5445361171 eV
energy without entropy= -89.9950813883 energy(sigma->0) = -90.36138454
d Force =-0.5698532E+00[-0.517E+00,-0.623E+00] d Energy =-0.5692089E+00-0.644E-03
d Force = 0.3983929E+01[ 0.360E+01, 0.437E+01] d Ewald = 0.3977741E+01 0.619E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.102E+01 g(Stress)= 0.000E+00
retain information from N= 9 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 76.1256
eigenvalue spectrum of G is446.1336221.2889 6.1140 6.1140 0.2069 1.7675 1.7675 0.6707 1.0675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 1) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.9641246E-01 (-0.3271304E+00)
number of electron 98.0000001 magnetization
augmentation part 8.7721773 magnetization
free energy = -0.904481230934E+02 energy without entropy= -0.898916334258E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 2) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1166673E+00 (-0.3157032E-01)
number of electron 98.0000000 magnetization
augmentation part 8.9437412 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0337
0.0337
free energy = -0.905647904123E+02 energy without entropy= -0.900871134585E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 3) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1162502E+00 (-0.4024739E-01)
number of electron 98.0000003 magnetization
augmentation part 8.7179305 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0440
0.0657 0.0223
free energy = -0.904485402315E+02 energy without entropy= -0.898761528516E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 4) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.8671958E-03 (-0.1054731E-01)
number of electron 98.0000000 magnetization
augmentation part 8.7797794 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0572
0.1179 0.0349 0.0188
free energy = -0.904476730356E+02 energy without entropy= -0.899093217850E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 5) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.8793426E-02 (-0.4977053E-02)
number of electron 98.0000003 magnetization
augmentation part 8.7960242 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1127
0.3583 0.0505 0.0246 0.0175
free energy = -0.904564664620E+02 energy without entropy= -0.899079912336E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 6) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.6697616E-03 (-0.5307159E-02)
number of electron 98.0000000 magnetization
augmentation part 8.7593745 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1246
0.4882 0.0553 0.0388 0.0232 0.0173
free energy = -0.904557967004E+02 energy without entropy= -0.898932131728E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 7) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1646900E-02 (-0.5608366E-02)
number of electron 98.0000002 magnetization
augmentation part 8.8012504 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1247
0.5625 0.0750 0.0471 0.0259 0.0173 0.0205
free energy = -0.904541498009E+02 energy without entropy= -0.899148340712E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 8) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.2683903E-02 (-0.2900816E-02)
number of electron 98.0000001 magnetization
augmentation part 8.7646192 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1404
0.6774 0.1491 0.0529 0.0421 0.0244 0.0173 0.0193
free energy = -0.904514658976E+02 energy without entropy= -0.898893216817E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 9) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.7090218E-03 (-0.1071445E-02)
number of electron 98.0000001 magnetization
augmentation part 8.7902733 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1485
0.7600 0.2156 0.0640 0.0501 0.0374 0.0244 0.0172 0.0192
free energy = -0.904521749195E+02 energy without entropy= -0.898978742403E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 10) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.3264596E-03 (-0.1002854E-02)
number of electron 98.0000002 magnetization
augmentation part 8.7694615 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1509
0.8228 0.2672 0.0849 0.0522 0.0416 0.0172 0.0193 0.0244 0.0287
free energy = -0.904518484599E+02 energy without entropy= -0.898971292661E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 11) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1196362E-02 (-0.4734051E-03)
number of electron 98.0000001 magnetization
augmentation part 8.7821374 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1698
0.9177 0.3706 0.1575 0.0710 0.0499 0.0416 0.0172 0.0193 0.0244 0.0286
free energy = -0.904506520982E+02 energy without entropy= -0.898990567667E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 12) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.8800551E-03 (-0.1799671E-03)
number of electron 98.0000002 magnetization
augmentation part 8.7786366 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1894
1.0494 0.5199 0.1972 0.0819 0.0551 0.0504 0.0407 0.0172 0.0193 0.0244
0.0284
free energy = -0.904515321533E+02 energy without entropy= -0.898989880356E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 13) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1415716E-03 (-0.1648775E-03)
number of electron 98.0000001 magnetization
augmentation part 8.7796970 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2069
1.2187 0.6273 0.2233 0.1158 0.0710 0.0500 0.0464 0.0406 0.0172 0.0193
0.0284 0.0244
free energy = -0.904513905817E+02 energy without entropy= -0.898936072632E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 14) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1044129E-03 (-0.6355170E-04)
number of electron 98.0000001 magnetization
augmentation part 8.7770040 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2177
1.3635 0.6795 0.2559 0.1528 0.0848 0.0681 0.0502 0.0456 0.0403 0.0172
0.0193 0.0244 0.0284
free energy = -0.904512861687E+02 energy without entropy= -0.898966066121E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 15) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.3247100E-05 (-0.4608966E-04)
number of electron 98.0000001 magnetization
augmentation part 8.7795217 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2448
1.5799 0.8116 0.3799 0.1984 0.1086 0.0723 0.0172 0.0193 0.0244 0.0284
0.0514 0.0514 0.0404 0.0434
free energy = -0.904512894158E+02 energy without entropy= -0.898983169220E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 16) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.1474370E-04 (-0.2705639E-04)
number of electron 98.0000001 magnetization
augmentation part 8.7800356 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2847
2.0666 0.9556 0.4776 0.2123 0.1275 0.0879 0.0708 0.0172 0.0193 0.0244
0.0284 0.0497 0.0497 0.0404 0.0427
free energy = -0.904513041595E+02 energy without entropy= -0.898955186519E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 17) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) :-0.1411763E-05 (-0.2952982E-04)
number of electron 98.0000001 magnetization
augmentation part 8.7754983 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2830
2.1998 0.9688 0.4890 0.2154 0.1396 0.0989 0.0753 0.0695 0.0172 0.0193
0.0244 0.0284 0.0497 0.0497 0.0404 0.0426
free energy = -0.904513055713E+02 energy without entropy= -0.898969780253E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 18) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) : 0.2891517E-04 (-0.1460569E-04)
number of electron 98.0000001 magnetization
augmentation part 8.7785577 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2791
2.2405 0.9816 0.4909 0.2216 0.1918 0.1240 0.0907 0.0712 0.0172 0.0193
0.0244 0.0284 0.0605 0.0495 0.0495 0.0404 0.0426
free energy = -0.904512766561E+02 energy without entropy= -0.898958626170E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 19) ---------------------------------------
eigenvalue-minimisations : 90
total energy-change (2. order) :-0.1910901E-04 (-0.6715109E-05)
number of electron 98.0000001 magnetization
augmentation part 8.7773427 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2763
2.2789 0.9795 0.4839 0.3078 0.2150 0.1338 0.1003 0.0774 0.0704 0.0172
0.0193 0.0244 0.0284 0.0546 0.0496 0.0496 0.0404 0.0426
free energy = -0.904512957651E+02 energy without entropy= -0.898964906072E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 20) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.6050876E-05 (-0.6142116E-05)
number of electron 98.0000001 magnetization
augmentation part 8.7773427 magnetization
free energy = -0.904513018160E+02 energy without entropy= -0.898968293642E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201 0.7089 0.6991
(the norm of the test charge is 1.0000)
1-112.0858 2 -79.7596 3 -41.2893 4 -42.6163 5 -41.3752
6 -42.7558 7 -41.5099 8 -42.6052 9 -43.0431 10 -45.5811
11 -41.4646 12 -41.2843 13 -41.5698 14 -42.8868 15 -40.6912
16 -41.2049 17 -41.1356 18 -41.3122 19 -40.6693 20 -41.5349
21 -42.5404 22 -41.4673 23 -41.2031 24 -41.5458 25 -41.6412
26 -41.2760 27 -41.6266 28 -41.2711 29 -75.0298 30 -74.8999
31 -74.9388 32 -74.6945 33 -61.8513 34 -59.9266 35 -62.5530
36 -59.5748 37 -61.7045 38 -62.7000 39 -62.7363 40 -62.4700
E-fermi : -5.4816 XC(G=0): -2.4633 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.6191 2.00000
2 -26.5838 2.00000
3 -26.4776 2.00000
4 -26.4090 2.00000
5 -26.3030 2.00000
6 -23.5996 2.00000
7 -20.4126 2.00000
8 -17.1863 2.00000
9 -17.1271 2.00000
10 -16.8074 2.00000
11 -16.1936 2.00000
12 -16.0443 2.00000
13 -15.9964 2.00000
14 -15.7901 2.00000
15 -14.0529 2.00000
16 -13.9504 2.00000
17 -13.9452 2.00000
18 -13.7641 2.00000
19 -12.5955 2.00000
20 -10.7074 2.00000
21 -10.5781 2.00000
22 -10.0296 2.00000
23 -9.9279 2.00000
24 -9.9168 2.00000
25 -9.4951 2.00000
26 -9.3941 2.00000
27 -9.2191 2.00000
28 -7.7698 2.00000
29 -7.6771 2.00000
30 -7.5976 2.00000
31 -7.4365 2.00000
32 -6.1449 2.00003
33 -6.0165 2.00103
34 -5.9820 2.00230
35 -5.8123 2.04122
36 -5.7803 2.05589
37 -5.7307 2.07079
38 -5.6971 2.06283
39 -5.6712 2.03769
40 -5.6508 2.00183
41 -5.6398 1.97549
42 -5.5596 1.60762
43 -5.5528 1.56199
44 -5.5458 1.51345
45 -5.5230 1.34165
46 -5.5030 1.17974
47 -5.4915 1.08328
48 -5.4876 1.05089
49 -5.4769 0.96021
50 -5.4641 0.85257
51 -5.4543 0.77083
52 -5.4492 0.72928
53 -5.4393 0.65067
54 -5.4353 0.61934
55 -5.4332 0.60320
56 -5.4117 0.44675
57 -5.4001 0.36956
58 -5.3781 0.24071
59 -5.3717 0.20757
60 -5.3612 0.15789
61 -5.3554 0.13288
62 -5.3074 -0.01213
63 -5.2759 -0.05568
64 -5.2497 -0.06949
65 -5.2410 -0.07077
66 -5.1801 -0.05461
67 -5.1704 -0.05017
68 -5.0827 -0.01628
69 -4.8327 -0.00004
70 -4.7203 -0.00000
71 -4.6755 -0.00000
72 -3.4118 -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
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald -49.65860 -405.57450 226.72579 9.27060 -146.63988 235.36662
Hartree 1367.07263 828.96964 1674.21867 -41.01413 -72.48078 162.86411
E(xc) -347.80450 -346.90435 -348.11699 0.30927 -0.74828 0.41505
Local -2402.12207 -1467.55345 -2984.49675 65.53330 213.10579 -394.03262
n-local -11.93138 -2.74588 -3.72767 -3.60872 -4.26163 0.76824
augment 189.89531 188.67650 189.52403 0.02589 0.35282 -0.50187
Kinetic 1222.05246 1179.12299 1220.02322 -33.33140 10.15591 -6.68103
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.3882706 -13.9011957 -13.7418355 -2.8151960 -0.5160474 -1.8015086
in kB -9.6787037 -6.5991646 -6.5235133 -1.3364276 -0.2449776 -0.8552107
external PRESSURE = -7.6004605 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.249E+02 0.301E+01 -.867E+01 -.253E+02 -.398E+01 0.762E+01 0.720E+00 0.125E+01 0.158E+01 0.181E-01 -.183E-02 -.489E-02
-.559E+02 0.147E+03 -.767E+02 0.512E+02 -.155E+03 0.736E+02 0.478E+01 0.888E+01 0.332E+01 -.119E-02 -.481E-02 -.227E-02
-.173E+02 0.145E+02 -.989E+00 0.330E+02 -.209E+02 0.514E+01 -.155E+02 0.625E+01 -.409E+01 -.102E-01 0.354E-04 -.103E-01
-.139E+02 0.813E+01 -.786E+01 0.153E+02 -.805E+01 0.823E+01 -.233E+01 -.241E+00 -.730E+00 -.130E-02 -.903E-02 -.111E-01
0.202E+02 -.111E+02 0.105E+02 -.199E+02 0.113E+02 -.109E+02 -.393E+00 -.264E+00 0.731E+00 -.794E-02 -.415E-02 -.802E-02
0.428E+01 0.733E+01 0.757E+01 -.432E+01 -.718E+01 -.779E+01 0.797E-01 -.237E+00 0.334E+00 -.817E-02 0.939E-03 -.508E-02
-----------------------------------------------------------------------------------------------
0.103E+02 0.139E+02 0.102E+02 -.542E-13 0.373E-13 0.826E-13 -.103E+02 -.139E+02 -.102E+02 0.173E-01 0.270E-01 -.277E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.73600 7.41664 7.85737 -0.580422 0.325409 -0.483259
-9.07016 -0.24535 24.21818 -0.101661 -0.342021 -0.459691
3.39278 4.91045 3.56415 -0.002462 0.019521 0.001066
2.43969 13.30407 3.61247 0.007490 -0.033004 -0.031302
1.00846 9.50972 8.48121 -0.299635 -0.020178 -0.318094
2.49865 0.75931 9.72622 -0.214845 0.410551 -0.002607
7.19785 4.81531 12.39950 0.027313 0.036052 -0.180875
2.35169 14.04115 1.91823 0.039432 -0.035498 -0.008535
11.16386 3.71412 3.70898 0.149816 0.098262 -0.111077
5.46307 15.43885 0.67904 0.472339 1.239200 -0.145480
5.60876 14.38977 4.78582 -0.092466 0.005020 -0.046548
-0.30056 15.48415 7.39323 0.047573 0.067387 0.123948
6.49186 1.62629 4.04858 0.071372 0.036826 0.029651
2.42770 13.61128 2.74313 -0.048325 0.091776 0.028921
6.43999 5.08555 1.49916 0.004184 -0.026807 -0.022458
12.38978 5.84497 1.77973 0.005878 0.003732 -0.005519
7.08747 9.24585 14.65351 0.000146 -0.011273 0.000034
0.96510 4.76272 6.30471 0.168622 -0.267385 -0.390228
6.70012 5.76180 1.30449 0.006905 0.102607 0.032555
7.19765 1.84291 4.19661 0.032948 0.010641 -0.035178
9.23529 6.39111 9.33863 0.346907 -0.696283 0.359927
5.06124 14.64635 4.33557 0.037247 -0.065170 0.053934
12.73784 6.44222 1.48546 -0.007334 -0.002328 0.005257
14.35149 3.19548 -0.28680 0.594818 0.358793 0.117137
1.85774 4.74670 13.97018 -0.501793 -0.374548 0.198185
3.67301 5.52669 3.22932 0.019308 -0.016423 -0.006683
5.62778 12.02969 7.87571 0.069525 0.573128 0.278631
13.65285 9.34585 6.02623 0.276067 0.105105 0.195292
5.82775 1.41183 0.59780 -0.534909 -1.263438 0.013681
12.70153 -12.33755 -19.64255 2.235307 0.977846 -0.205807
0.21770 18.84653 40.16799 -1.637528 -1.690989 0.105816
49.52315 -43.58512 28.51378 -0.078628 0.040869 -0.035900
1.95528 1.31227 10.57905 -0.200858 0.251058 0.077174
6.25372 2.51297 0.50106 0.001504 -0.035171 0.000221
3.75937 2.63484 4.89275 0.368002 0.282731 0.520300
8.46310 5.79751 8.76197 0.092960 0.257063 0.274468
12.23000 3.35735 3.91917 0.192441 -0.109340 0.046545
36.52466 2.74876 -8.24921 -0.910299 -0.173827 -0.371827
15.80324 3.84110 17.84885 -0.087565 -0.047372 0.281674
-47.03162 56.78861 -12.28701 0.030626 -0.082524 0.116654
-----------------------------------------------------------------------------------
total drift: 0.011341 0.002552 0.004220
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4513018160 eV
energy without entropy= -89.8968293642 energy(sigma->0) = -90.26647767
d Force =-0.9327858E-01[-0.909E-01,-0.956E-01] d Energy =-0.9323430E-01-0.443E-04
d Force = 0.1945262E+00[ 0.175E+00, 0.214E+00] d Ewald = 0.1944602E+00 0.660E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.988E+00 g(Stress)= 0.000E+00
retain information from N= 9 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 45.5485
eigenvalue spectrum of G is195.6798195.6798 6.0458 4.2606 4.2606 0.2357 1.5604 1.5604 0.6530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 1) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.5450273E-02 (-0.2335579E+00)
number of electron 98.0000006 magnetization
augmentation part 8.7871230 magnetization
free energy = -0.904458454920E+02 energy without entropy= -0.898913680314E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 2) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.8340504E+00 (-0.2116255E+00)
number of electron 98.0000004 magnetization
augmentation part 8.3644429 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0285
0.0285
free energy = -0.912798958774E+02 energy without entropy= -0.909356059953E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 3) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.8664579E+00 (-0.2159867E+00)
number of electron 98.0000008 magnetization
augmentation part 8.9449756 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0385
0.0495 0.0274
free energy = -0.904134379528E+02 energy without entropy= -0.900000816927E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 4) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2611437E-01 (-0.5484925E-01)
number of electron 98.0000007 magnetization
augmentation part 8.7169232 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0447
0.0762 0.0377 0.0203
free energy = -0.904395523181E+02 energy without entropy= -0.898866402486E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 5) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2649462E-01 (-0.2310382E-01)
number of electron 98.0000003 magnetization
augmentation part 8.7459808 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0579
0.1443 0.0453 0.0220 0.0199
free energy = -0.904660469350E+02 energy without entropy= -0.899483085790E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 6) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1182400E-01 (-0.1446975E-01)
number of electron 98.0000008 magnetization
augmentation part 8.7683765 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0676
0.2074 0.0545 0.0338 0.0246 0.0176
free energy = -0.904542229382E+02 energy without entropy= -0.899000911728E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 7) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.5476814E-02 (-0.1858344E-01)
number of electron 98.0000002 magnetization
augmentation part 8.7530208 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1035
0.4156 0.0966 0.0444 0.0269 0.0200 0.0175
free energy = -0.904596997522E+02 energy without entropy= -0.898844152020E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 8) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.8280316E-02 (-0.1212369E-01)
number of electron 98.0000005 magnetization
augmentation part 8.7974862 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1323
0.6644 0.1172 0.0471 0.0350 0.0253 0.0197 0.0173
free energy = -0.904679800685E+02 energy without entropy= -0.899313612190E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 9) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1987185E-01 (-0.9163603E-02)
number of electron 98.0000006 magnetization
augmentation part 8.7578363 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1370
0.7730 0.1267 0.0606 0.0443 0.0296 0.0250 0.0197 0.0174
free energy = -0.904481082139E+02 energy without entropy= -0.899071819220E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 10) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.3275953E-02 (-0.4165933E-02)
number of electron 98.0000006 magnetization
augmentation part 8.7887770 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1314
0.7854 0.1340 0.0812 0.0482 0.0434 0.0286 0.0250 0.0174 0.0196
free energy = -0.904448322611E+02 energy without entropy= -0.899014610745E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 11) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1788655E-02 (-0.9388363E-03)
number of electron 98.0000006 magnetization
augmentation part 8.7875772 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1755
0.6900 0.6900 0.1261 0.0703 0.0472 0.0411 0.0286 0.0250 0.0174 0.0196
free energy = -0.904466209163E+02 energy without entropy= -0.898974715414E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 12) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.2167665E-02 (-0.5344437E-03)
number of electron 98.0000005 magnetization
augmentation part 8.7808564 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2122
0.9500 0.9500 0.1270 0.0740 0.0556 0.0458 0.0410 0.0286 0.0250 0.0174
0.0196
free energy = -0.904487885812E+02 energy without entropy= -0.898955920220E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 13) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.2578050E-02 (-0.6274825E-03)
number of electron 98.0000006 magnetization
augmentation part 8.7761301 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2350
1.3226 0.9287 0.1467 0.1257 0.0712 0.0491 0.0454 0.0404 0.0174 0.0196
0.0286 0.0250
free energy = -0.904462105314E+02 energy without entropy= -0.898953786644E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 14) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.9788919E-03 (-0.1436661E-03)
number of electron 98.0000006 magnetization
augmentation part 8.7804177 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2407
1.5525 0.8929 0.2020 0.1269 0.0720 0.0607 0.0174 0.0196 0.0250 0.0286
0.0474 0.0408 0.0434
free energy = -0.904471894234E+02 energy without entropy= -0.898947375642E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 15) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.2153060E-03 (-0.9074093E-04)
number of electron 98.0000006 magnetization
augmentation part 8.7770677 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2683
1.8632 0.8490 0.4401 0.1382 0.1227 0.0719 0.0174 0.0196 0.0250 0.0286
0.0515 0.0463 0.0401 0.0422
free energy = -0.904469741173E+02 energy without entropy= -0.898941625569E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 16) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.2169879E-03 (-0.3294205E-04)
number of electron 98.0000006 magnetization
augmentation part 8.7764973 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2778
2.0638 0.7975 0.6138 0.1501 0.1245 0.0744 0.0725 0.0174 0.0196 0.0250
0.0286 0.0510 0.0462 0.0402 0.0421
free energy = -0.904471911052E+02 energy without entropy= -0.898957117423E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 17) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) : 0.9354238E-04 (-0.4413652E-04)
number of electron 98.0000006 magnetization
augmentation part 8.7789159 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2718
2.1306 0.7475 0.6875 0.1591 0.1250 0.1031 0.0723 0.0174 0.0196 0.0250
0.0286 0.0529 0.0519 0.0462 0.0418 0.0401
free energy = -0.904470975629E+02 energy without entropy= -0.898931091320E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 18) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) : 0.4911965E-04 (-0.1886220E-04)
number of electron 98.0000006 magnetization
augmentation part 8.7767444 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2873
2.2182 0.7079 0.7079 0.4946 0.1503 0.1251 0.0892 0.0717 0.0174 0.0196
0.0250 0.0286 0.0523 0.0484 0.0460 0.0420 0.0402
free energy = -0.904470484432E+02 energy without entropy= -0.898942869677E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 19) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.4303348E-04 (-0.8895672E-05)
number of electron 98.0000006 magnetization
augmentation part 8.7771183 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2923
2.2657 0.7616 0.7616 0.6214 0.1525 0.1254 0.1012 0.0812 0.0720 0.0174
0.0196 0.0250 0.0286 0.0518 0.0487 0.0461 0.0402 0.0419
free energy = -0.904470914767E+02 energy without entropy= -0.898939552601E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 20) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) : 0.1413458E-04 (-0.8646086E-05)
number of electron 98.0000006 magnetization
augmentation part 8.7771438 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3048
2.3102 0.8660 0.8660 0.6652 0.2507 0.1500 0.1251 0.0918 0.0718 0.0748
0.0174 0.0196 0.0250 0.0286 0.0520 0.0484 0.0460 0.0402 0.0419
free energy = -0.904470773421E+02 energy without entropy= -0.898936304306E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 21) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.2532767E-05 (-0.3062409E-05)
number of electron 98.0000006 magnetization
augmentation part 8.7771438 magnetization
free energy = -0.904470798749E+02 energy without entropy= -0.898942884838E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201 0.7089 0.6991
(the norm of the test charge is 1.0000)
1-112.0840 2 -79.7572 3 -41.2954 4 -42.6216 5 -41.3767
6 -42.7412 7 -41.5112 8 -42.6106 9 -42.9913 10 -45.6167
11 -41.4758 12 -41.2857 13 -41.5745 14 -42.8936 15 -40.6776
16 -41.2220 17 -41.1378 18 -41.3136 19 -40.6554 20 -41.5404
21 -42.4936 22 -41.4789 23 -41.2201 24 -41.5496 25 -41.6446
26 -41.2819 27 -41.6121 28 -41.2737 29 -75.0320 30 -74.8997
31 -74.9381 32 -74.6958 33 -61.8525 34 -59.9314 35 -62.5568
36 -59.5836 37 -61.7155 38 -62.7052 39 -62.7375 40 -62.4711
E-fermi : -5.4825 XC(G=0): -2.4660 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.6175 2.00000
2 -26.5820 2.00000
3 -26.4758 2.00000
4 -26.4080 2.00000
5 -26.3014 2.00000
6 -23.6052 2.00000
7 -20.4106 2.00000
8 -17.1851 2.00000
9 -17.1287 2.00000
10 -16.8092 2.00000
11 -16.2245 2.00000
12 -16.0186 2.00000
13 -15.9625 2.00000
14 -15.7788 2.00000
15 -14.0514 2.00000
16 -13.9512 2.00000
17 -13.9455 2.00000
18 -13.7732 2.00000
19 -12.6027 2.00000
20 -10.7015 2.00000
21 -10.5832 2.00000
22 -10.0341 2.00000
23 -9.9408 2.00000
24 -9.9240 2.00000
25 -9.4869 2.00000
26 -9.3955 2.00000
27 -9.2209 2.00000
28 -7.7714 2.00000
29 -7.6784 2.00000
30 -7.5971 2.00000
31 -7.4397 2.00000
32 -6.1430 2.00003
33 -6.0238 2.00088
34 -5.9668 2.00327
35 -5.8132 2.04124
36 -5.7795 2.05665
37 -5.7318 2.07077
38 -5.6981 2.06285
39 -5.6727 2.03846
40 -5.6512 2.00074
41 -5.6435 1.98252
42 -5.5602 1.60584
43 -5.5544 1.56724
44 -5.5468 1.51383
45 -5.5237 1.34066
46 -5.5038 1.17884
47 -5.4928 1.08734
48 -5.4890 1.05463
49 -5.4777 0.95930
50 -5.4646 0.84930
51 -5.4544 0.76445
52 -5.4498 0.72753
53 -5.4398 0.64753
54 -5.4358 0.61605
55 -5.4336 0.59929
56 -5.4130 0.44898
57 -5.4009 0.36893
58 -5.3784 0.23768
59 -5.3724 0.20696
60 -5.3625 0.15990
61 -5.3563 0.13306
62 -5.3098 -0.00908
63 -5.2760 -0.05635
64 -5.2492 -0.06980
65 -5.2434 -0.07065
66 -5.1790 -0.05371
67 -5.1695 -0.04938
68 -5.0816 -0.01575
69 -4.8308 -0.00004
70 -4.7187 -0.00000
71 -4.6957 -0.00000
72 -3.4084 -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
-25.933 -0.018 0.084 -0.079 -0.003 8.055 0.009 -0.040
-0.018 -25.889 -0.049 -0.068 0.081 0.009 8.034 0.024
0.084 -0.049 -25.940 -0.005 0.064 -0.040 0.024 8.059
-0.079 -0.068 -0.005 -25.995 -0.008 0.038 0.033 0.003
-0.003 0.081 0.064 -0.008 -25.926 0.001 -0.039 -0.031
8.055 0.009 -0.040 0.038 0.001 2.197 -0.001 0.015
0.009 8.034 0.024 0.033 -0.039 -0.001 2.205 -0.008
-0.040 0.024 8.059 0.003 -0.031 0.015 -0.008 2.195
0.038 0.033 0.003 8.085 0.004 -0.015 -0.014 -0.001
0.001 -0.039 -0.031 0.004 8.053 0.000 0.015 0.011
-0.003 -0.004 -0.001 0.001 -0.003 0.013 0.015 0.001
0.014 0.016 0.002 -0.000 0.011 -0.024 -0.028 -0.002
-0.002 -0.002 -0.000 -0.000 -0.001 0.007 0.008 0.006
-0.000 0.001 -0.002 -0.002 -0.000 -0.002 -0.011 0.006
0.001 -0.000 0.001 -0.002 -0.002 -0.010 -0.002 -0.003
-0.003 -0.002 -0.001 -0.000 -0.001 0.011 0.013 0.009
-0.000 0.001 -0.003 -0.003 -0.000 -0.003 -0.018 0.010
0.001 -0.000 0.002 -0.003 -0.004 -0.017 -0.003 -0.005
total augmentation occupancy for first ion, spin component: 1
2.003 0.002 0.000 -0.001 0.001 0.010 0.008 0.004 -0.004 0.005 -0.010 -0.012 0.071 -0.026 -0.007 -0.036
0.002 2.003 0.001 -0.001 0.001 0.008 0.013 0.002 -0.005 0.007 -0.012 -0.014 0.082 -0.026 -0.027 -0.041
0.000 0.001 2.001 0.000 0.000 0.004 0.002 0.005 -0.000 0.002 -0.002 -0.002 0.016 -0.008 -0.020 -0.007
-0.001 -0.001 0.000 2.002 -0.000 -0.004 -0.004 -0.000 0.005 -0.001 0.004 0.001 -0.027 0.022 0.012 0.013
0.001 0.001 0.000 -0.000 2.002 0.005 0.007 0.002 -0.001 0.009 -0.007 -0.010 0.046 -0.036 -0.018 -0.021
0.010 0.008 0.004 -0.004 0.005 0.025 0.016 0.012 -0.012 0.012 -0.031 -0.009 0.192 -0.057 -0.153 -0.052
0.008 0.013 0.002 -0.004 0.007 0.016 0.035 0.002 -0.012 0.024 -0.039 -0.011 0.243 -0.203 -0.057 -0.067
0.004 0.002 0.005 -0.000 0.002 0.012 0.002 0.015 0.001 0.013 -0.013 -0.004 0.126 0.046 -0.062 -0.029
-0.004 -0.005 -0.000 0.005 -0.001 -0.012 -0.012 0.001 0.012 0.001 0.030 0.005 -0.059 0.085 0.086 0.021
0.005 0.007 0.002 -0.001 0.009 0.012 0.024 0.013 0.001 0.033 -0.024 -0.009 0.260 -0.083 -0.006 -0.064
-0.010 -0.012 -0.002 0.004 -0.007 -0.031 -0.039 -0.013 0.030 -0.024 2.002 0.015 -0.179 0.129 0.128 0.143
-0.012 -0.014 -0.002 0.001 -0.010 -0.009 -0.011 -0.004 0.005 -0.009 0.015 0.005 -0.100 0.052 0.041 0.030
0.071 0.082 0.016 -0.027 0.046 0.192 0.243 0.126 -0.059 0.260 -0.179 -0.100 2.565 -0.969 -0.784 -0.650
-0.026 -0.026 -0.008 0.022 -0.036 -0.057 -0.203 0.046 0.085 -0.083 0.129 0.052 -0.969 1.449 0.196 0.275
-0.007 -0.027 -0.020 0.012 -0.018 -0.153 -0.057 -0.062 0.086 -0.006 0.128 0.041 -0.784 0.196 1.109 0.210
-0.036 -0.041 -0.007 0.013 -0.021 -0.052 -0.067 -0.029 0.021 -0.064 0.143 0.030 -0.650 0.275 0.210 0.189
0.012 0.009 0.005 -0.010 0.018 0.026 0.044 -0.000 -0.023 0.020 -0.086 -0.017 0.273 -0.270 -0.121 -0.093
-0.002 0.012 0.010 -0.004 0.009 0.033 0.025 0.009 -0.023 0.007 -0.076 -0.014 0.208 -0.121 -0.210 -0.073
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald -49.27949 -406.75205 227.42702 9.41437 -148.27804 234.58565
Hartree 1367.48792 827.67184 1674.90020 -40.93868 -73.45175 162.25260
E(xc) -347.78958 -346.88545 -348.09865 0.30599 -0.75073 0.41319
Local -2402.86420 -1465.17579 -2985.90254 65.42709 215.51554 -392.54154
n-local -11.84830 -2.72441 -3.68023 -3.59487 -4.29955 0.82064
augment 189.89224 188.68483 189.52363 0.03020 0.37574 -0.50316
Kinetic 1221.72289 1179.18881 1219.91954 -33.36879 10.30903 -6.84505
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.5706407 -13.8843706 -13.8031640 -2.7246981 -0.5797575 -1.8176721
in kB -9.7652783 -6.5911774 -6.5526271 -1.2934665 -0.2752220 -0.8628839
external PRESSURE = -7.6363609 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.686E+02 -.247E+03 0.921E+02 -.696E+02 0.252E+03 -.939E+02 0.456E+00 -.469E+01 0.136E+01 -.190E-01 0.242E-01 -.242E-01
-.217E+02 0.475E+02 -.117E+02 0.222E+02 -.469E+02 0.130E+02 -.644E+00 -.862E+00 -.179E+01 0.518E-02 0.898E-02 -.444E-02
0.864E+01 0.124E+01 -.614E+01 -.105E+02 -.528E+01 0.835E+01 0.186E+01 0.403E+01 -.220E+01 0.360E-03 -.226E-02 0.101E-02
0.440E+01 0.152E+02 -.161E+02 -.438E+01 -.160E+02 0.183E+02 -.177E-01 0.802E+00 -.231E+01 0.117E-02 0.218E-03 -.222E-03
0.167E+01 -.253E+01 -.241E+01 -.196E+01 0.251E+01 0.212E+01 -.176E-01 0.264E-02 -.305E-01 -.737E-03 -.164E-02 -.235E-03
-.119E+02 0.251E+02 0.273E+02 0.141E+02 -.272E+02 -.310E+02 -.249E+01 0.254E+01 0.377E+01 0.398E-02 0.370E-03 -.157E-02
-.301E+01 -.554E+01 -.357E+01 0.302E+01 0.554E+01 0.342E+01 0.108E-01 0.310E-01 -.278E-01 -.376E-03 0.189E-03 0.129E-02
0.781E+01 0.232E+01 0.166E+02 -.800E+01 -.127E+01 -.186E+02 0.228E+00 -.108E+01 0.204E+01 0.594E-03 0.601E-03 -.403E-04
0.334E+02 -.108E+02 0.863E+01 -.379E+02 0.124E+02 -.963E+01 0.479E+01 -.157E+01 0.914E+00 0.116E-02 -.418E-03 0.305E-03
0.185E+02 0.758E+02 -.967E+01 -.206E+02 -.812E+02 0.100E+02 0.246E+01 0.650E+01 -.480E+00 0.583E-03 -.535E-03 0.237E-02
-.165E+02 0.206E+02 -.117E+02 0.201E+02 -.223E+02 0.148E+02 -.366E+01 0.172E+01 -.306E+01 0.257E-03 0.268E-02 0.583E-03
0.459E+01 0.901E+01 0.321E+01 -.457E+01 -.893E+01 -.309E+01 0.289E-01 -.169E-01 0.346E-02 -.122E-03 0.199E-02 0.390E-03
0.864E+01 0.107E+02 0.482E+01 -.133E+02 -.122E+02 -.579E+01 0.472E+01 0.145E+01 0.992E+00 -.167E-02 0.177E-02 0.269E-02
0.422E+01 0.113E+02 0.216E+01 -.411E+01 -.115E+02 -.238E+01 -.156E+00 0.289E+00 0.251E+00 0.937E-03 0.377E-03 -.163E-03
0.249E+01 0.217E+01 -.458E+01 -.419E+01 -.671E+01 0.577E+01 0.173E+01 0.458E+01 -.123E+01 -.820E-03 0.257E-03 0.958E-03
0.103E+02 0.730E+01 -.251E+01 -.127E+02 -.114E+02 0.450E+01 0.233E+01 0.403E+01 -.196E+01 0.338E-03 0.286E-05 0.270E-03
-.106E+01 -.364E+01 -.324E+00 0.106E+01 0.362E+01 0.314E+00 0.151E-02 0.692E-02 0.101E-01 -.172E-03 -.866E-04 0.427E-03
0.390E+01 -.790E+01 -.224E+01 -.376E+01 0.766E+01 0.192E+01 0.407E-01 -.308E-01 -.744E-01 0.855E-03 0.803E-03 0.263E-03
-.106E+02 -.307E+02 0.705E+01 0.123E+02 0.352E+02 -.835E+01 -.174E+01 -.449E+01 0.135E+01 -.765E-03 0.372E-03 0.595E-03
-.298E+02 -.705E+00 -.155E+01 0.346E+02 0.216E+01 0.248E+01 -.471E+01 -.143E+01 -.960E+00 -.223E-02 0.110E-02 0.243E-02
-.503E+02 -.124E+02 -.428E+02 0.538E+02 0.140E+02 0.457E+02 -.336E+01 -.239E+01 -.256E+01 0.586E-02 0.268E-02 0.382E-02
0.140E+02 0.745E+01 0.109E+02 -.177E+02 -.580E+01 -.139E+02 0.365E+01 -.170E+01 0.295E+01 0.531E-03 0.277E-02 0.830E-03
-.850E+01 -.239E+02 0.120E+02 0.109E+02 0.280E+02 -.140E+02 -.236E+01 -.403E+01 0.201E+01 0.514E-03 0.736E-04 0.144E-04
0.589E+01 0.108E+01 0.143E+01 -.535E+01 -.760E+00 -.137E+01 0.631E-01 0.378E-01 0.587E-01 0.103E-02 0.131E-02 -.985E-03
0.262E+01 -.104E+02 0.586E+00 -.307E+01 0.100E+02 -.432E+00 -.563E-01 -.233E-01 0.480E-01 0.109E-03 0.114E-02 -.629E-03
-.548E+01 -.300E+02 0.112E+02 0.735E+01 0.340E+02 -.134E+02 -.184E+01 -.406E+01 0.222E+01 -.179E-03 -.184E-02 0.575E-03
0.195E+01 0.790E+01 0.204E+01 -.190E+01 -.734E+01 -.177E+01 0.963E-02 -.119E-01 -.112E-01 0.439E-03 0.285E-02 0.887E-03
-.791E+00 -.263E+01 -.484E+00 0.106E+01 0.272E+01 0.682E+00 0.859E-02 0.162E-01 0.256E-03 0.392E-03 -.121E-02 0.127E-03
0.459E+01 0.142E+03 -.342E+02 -.682E+01 -.148E+03 0.348E+02 0.176E+01 0.445E+01 -.630E+00 0.353E-02 0.730E-03 0.144E-01
0.395E+02 0.244E+02 -.133E+02 -.415E+02 -.252E+02 0.135E+02 0.422E+01 0.181E+01 -.406E+00 0.114E-01 0.158E-01 0.483E-02
-.403E+01 -.479E+02 -.193E+01 0.514E+01 0.503E+02 0.200E+01 -.272E+01 -.416E+01 0.276E-01 -.695E-02 0.115E-01 0.517E-02
0.404E+02 0.241E+02 0.582E+02 -.409E+02 -.238E+02 -.595E+02 0.446E+00 -.202E+00 0.129E+01 -.981E-03 0.300E-02 0.180E-02
0.226E+02 0.193E+02 -.184E+02 -.300E+02 -.132E+02 0.331E+02 0.718E+01 -.594E+01 -.147E+02 -.195E-02 0.156E-01 0.326E-02
-.971E+02 -.173E+03 0.120E+02 0.107E+03 0.198E+03 -.137E+02 -.996E+01 -.249E+02 0.173E+01 0.167E-02 0.472E-02 0.939E-02
0.246E+02 0.304E+01 -.881E+01 -.249E+02 -.402E+01 0.777E+01 0.612E+00 0.126E+01 0.152E+01 0.912E-02 0.428E-02 0.210E-02
-.560E+02 0.146E+03 -.769E+02 0.513E+02 -.155E+03 0.739E+02 0.486E+01 0.881E+01 0.337E+01 -.123E-02 -.737E-02 -.234E-02
-.169E+02 0.144E+02 -.101E+01 0.325E+02 -.207E+02 0.515E+01 -.155E+02 0.627E+01 -.412E+01 -.188E-03 0.261E-02 -.647E-03
-.138E+02 0.820E+01 -.750E+01 0.152E+02 -.812E+01 0.782E+01 -.225E+01 -.250E+00 -.643E+00 -.846E-02 -.486E-02 -.655E-02
0.201E+02 -.111E+02 0.105E+02 -.198E+02 0.113E+02 -.109E+02 -.392E+00 -.291E+00 0.701E+00 0.663E-02 0.365E-02 0.212E-02
0.428E+01 0.735E+01 0.756E+01 -.433E+01 -.719E+01 -.778E+01 0.793E-01 -.236E+00 0.332E+00 -.712E-03 -.259E-02 -.131E-02
-----------------------------------------------------------------------------------------------
0.103E+02 0.136E+02 0.102E+02 0.266E-13 0.533E-13 -.284E-13 -.103E+02 -.137E+02 -.102E+02 0.101E-01 0.938E-01 0.197E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.73600 7.41664 7.85737 -0.581813 0.347745 -0.487581
-9.06881 -0.23098 24.21760 -0.096289 -0.308191 -0.459279
3.39281 4.91075 3.56411 -0.014649 -0.007229 0.015684
2.43969 13.30406 3.61195 0.007200 -0.033972 -0.025916
1.00670 9.50975 8.47934 -0.302775 -0.020384 -0.321129
2.49722 0.76172 9.72545 -0.234579 0.431271 0.023623
7.19814 4.81569 12.39798 0.027347 0.036358 -0.181433
2.35191 14.04082 1.91856 0.038380 -0.032381 -0.012796
11.16272 3.71539 3.70746 0.295132 0.049713 -0.083607
5.46399 15.44120 0.67852 0.418031 1.094147 -0.132505
5.60788 14.38994 4.78534 -0.046720 -0.016295 -0.008565
-0.30019 15.48430 7.39364 0.047050 0.067715 0.123599
6.49249 1.62673 4.04903 0.037695 0.027495 0.022667
2.42745 13.61178 2.74322 -0.047172 0.089697 0.028083
6.43969 5.08462 1.49929 0.032169 0.045950 -0.043472
12.39043 5.84603 1.77918 -0.036574 -0.069062 0.030417
7.08747 9.24578 14.65351 0.000127 -0.011080 0.000294
0.96987 4.75881 6.30195 0.177585 -0.272523 -0.388696
6.70047 5.76321 1.30442 -0.021183 0.029646 0.053500
7.19745 1.84294 4.19647 0.062771 0.021079 -0.026864
9.24036 6.38845 9.34316 0.216113 -0.774569 0.258546
5.06178 14.64586 4.33613 -0.008164 -0.043381 0.016517
12.73717 6.44121 1.48599 0.035096 0.070411 -0.030576
14.35649 3.19819 -0.28352 0.600941 0.361731 0.122171
1.85465 4.74422 13.97264 -0.506859 -0.377669 0.200956
3.67309 5.52598 3.22964 0.032242 0.010386 -0.020767
5.62687 12.02096 7.87204 0.067591 0.550089 0.265288
13.65446 9.34616 6.02773 0.278658 0.104701 0.198799
5.82695 1.41036 0.59759 -0.463124 -1.075039 -0.002400
12.70213 -12.33851 -19.64184 2.220848 0.966828 -0.202638
0.22326 18.84365 40.17114 -1.614122 -1.691473 0.103604
49.52236 -43.58503 28.51322 -0.079127 0.040582 -0.036257
1.95313 1.31413 10.58033 -0.187237 0.241935 0.050437
6.25340 2.51176 0.50123 -0.015736 -0.079153 0.005196
3.74549 2.64001 4.88932 0.317291 0.284977 0.492146
8.46044 5.79767 8.76147 0.222893 0.310665 0.379558
12.23404 3.35602 3.91983 0.048882 -0.058804 0.018680
36.53219 2.74283 -8.23973 -0.870461 -0.177268 -0.332651
15.79817 3.83975 17.84103 -0.087845 -0.052764 0.271460
-47.03147 56.78851 -12.28675 0.030387 -0.081882 0.115912
-----------------------------------------------------------------------------------
total drift: 0.012741 0.000444 0.001161
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4470798749 eV
energy without entropy= -89.8942884838 energy(sigma->0) = -90.26281608
d Force =-0.4255410E-02[-0.472E-02,-0.379E-02] d Energy =-0.4221941E-02-0.335E-04
d Force = 0.9720043E-01[ 0.826E-01, 0.112E+00] d Ewald = 0.9719309E-01 0.733E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.934E+00 g(Stress)= 0.000E+00
retain information from N= 10 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 84.2789
eigenvalue spectrum of G is522.2770289.6114 15.5665 7.2714 3.1512 0.1900 1.2562 1.2562 1.4108 0.7989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.9212647E-03 (-0.1464122E-03)
number of electron 98.0000006 magnetization
augmentation part 8.7777160 magnetization
free energy = -0.904461560775E+02 energy without entropy= -0.898929009597E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 2) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.7711146E-03 (-0.2538454E-03)
number of electron 98.0000006 magnetization
augmentation part 8.7751090 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0372
0.0372
free energy = -0.904469271921E+02 energy without entropy= -0.898996501335E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 3) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.8293954E-03 (-0.4139926E-03)
number of electron 98.0000005 magnetization
augmentation part 8.7662160 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0432
0.0679 0.0185
free energy = -0.904460977967E+02 energy without entropy= -0.898909094448E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 4) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) : 0.3237865E-03 (-0.1405343E-03)
number of electron 98.0000006 magnetization
augmentation part 8.7778053 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0449
0.0713 0.0452 0.0183
free energy = -0.904457740102E+02 energy without entropy= -0.898923992665E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 5) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.4025087E-03 (-0.2074910E-04)
number of electron 98.0000006 magnetization
augmentation part 8.7782806 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0600
0.1357 0.0663 0.0181 0.0199
free energy = -0.904461765189E+02 energy without entropy= -0.898939640860E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 6) ---------------------------------------
eigenvalue-minimisations : 81
total energy-change (2. order) : 0.3375453E-06 (-0.1552133E-04)
number of electron 98.0000006 magnetization
augmentation part 8.7742965 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0709
0.2147 0.0683 0.0348 0.0189 0.0176
free energy = -0.904461761813E+02 energy without entropy= -0.898918767723E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 7) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) : 0.1008867E-04 (-0.1299849E-04)
number of electron 98.0000006 magnetization
augmentation part 8.7794341 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0843
0.3079 0.0771 0.0591 0.0258 0.0188 0.0172
free energy = -0.904461660927E+02 energy without entropy= -0.898940475622E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 8) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) : 0.5170377E-05 (-0.1158001E-04)
number of electron 98.0000006 magnetization
augmentation part 8.7765119 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1038
0.4414 0.1166 0.0655 0.0427 0.0243 0.0172 0.0188
free energy = -0.904461609223E+02 energy without entropy= -0.898932701933E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 9) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.3681474E-05 (-0.4453864E-05)
number of electron 98.0000006 magnetization
augmentation part 8.7765119 magnetization
free energy = -0.904461646038E+02 energy without entropy= -0.898932136221E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201 0.7089 0.6991
(the norm of the test charge is 1.0000)
1-112.0844 2 -79.7577 3 -41.2954 4 -42.6208 5 -41.3763
6 -42.7413 7 -41.5117 8 -42.6098 9 -42.9919 10 -45.6164
11 -41.4757 12 -41.2850 13 -41.5746 14 -42.8929 15 -40.6780
16 -41.2215 17 -41.1383 18 -41.3137 19 -40.6558 20 -41.5406
21 -42.4935 22 -41.4788 23 -41.2196 24 -41.5492 25 -41.6442
26 -41.2819 27 -41.6122 28 -41.2728 29 -75.0324 30 -74.8983
31 -74.9398 32 -74.6959 33 -61.8528 34 -59.9315 35 -62.5570
36 -59.5833 37 -61.7163 38 -62.7058 39 -62.7378 40 -62.4714
E-fermi : -5.4826 XC(G=0): -2.4666 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.6179 2.00000
2 -26.5824 2.00000
3 -26.4762 2.00000
4 -26.4084 2.00000
5 -26.3018 2.00000
6 -23.6054 2.00000
7 -20.4109 2.00000
8 -17.1851 2.00000
9 -17.1289 2.00000
10 -16.8094 2.00000
11 -16.2243 2.00000
12 -16.0186 2.00000
13 -15.9630 2.00000
14 -15.7790 2.00000
15 -14.0518 2.00000
16 -13.9514 2.00000
17 -13.9457 2.00000
18 -13.7734 2.00000
19 -12.6020 2.00000
20 -10.7016 2.00000
21 -10.5833 2.00000
22 -10.0342 2.00000
23 -9.9405 2.00000
24 -9.9240 2.00000
25 -9.4872 2.00000
26 -9.3958 2.00000
27 -9.2211 2.00000
28 -7.7718 2.00000
29 -7.6785 2.00000
30 -7.5972 2.00000
31 -7.4400 2.00000
32 -6.1429 2.00003
33 -6.0236 2.00088
34 -5.9670 2.00326
35 -5.8134 2.04119
36 -5.7797 2.05657
37 -5.7316 2.07079
38 -5.6981 2.06285
39 -5.6728 2.03850
40 -5.6513 2.00065
41 -5.6437 1.98287
42 -5.5604 1.60646
43 -5.5545 1.56716
44 -5.5468 1.51383
45 -5.5238 1.34060
46 -5.5037 1.17752
47 -5.4932 1.08922
48 -5.4890 1.05382
49 -5.4775 0.95655
50 -5.4646 0.84868
51 -5.4545 0.76477
52 -5.4499 0.72718
53 -5.4400 0.64831
54 -5.4359 0.61684
55 -5.4336 0.59892
56 -5.4130 0.44897
57 -5.4010 0.36876
58 -5.3787 0.23861
59 -5.3726 0.20744
60 -5.3627 0.16030
61 -5.3564 0.13323
62 -5.3100 -0.00887
63 -5.2759 -0.05652
64 -5.2495 -0.06975
65 -5.2436 -0.07063
66 -5.1792 -0.05376
67 -5.1697 -0.04943
68 -5.0818 -0.01578
69 -4.8312 -0.00004
70 -4.7191 -0.00000
71 -4.6958 -0.00000
72 -3.4086 -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
-25.933 -0.018 0.084 -0.079 -0.003 8.056 0.009 -0.040
-0.018 -25.889 -0.049 -0.068 0.081 0.009 8.034 0.024
0.084 -0.049 -25.940 -0.005 0.064 -0.040 0.024 8.059
-0.079 -0.068 -0.005 -25.995 -0.008 0.038 0.033 0.003
-0.003 0.081 0.064 -0.008 -25.927 0.001 -0.039 -0.031
8.056 0.009 -0.040 0.038 0.001 2.197 -0.001 0.015
0.009 8.034 0.024 0.033 -0.039 -0.001 2.205 -0.008
-0.040 0.024 8.059 0.003 -0.031 0.015 -0.008 2.194
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald -49.29708 -406.71507 227.41136 9.40774 -148.24761 234.59622
Hartree 1367.26070 827.89690 1675.14775 -40.94070 -73.40107 162.18936
E(xc) -347.78874 -346.88467 -348.09803 0.30577 -0.75086 0.41328
Local -2402.60301 -1465.41230 -2986.14506 65.39531 215.41393 -392.45934
n-local -11.86197 -2.73219 -3.70774 -3.60495 -4.30058 0.82646
augment 189.89321 188.68201 189.52456 0.03128 0.37492 -0.50303
Kinetic 1221.76999 1179.21902 1220.00295 -33.32286 10.32460 -6.87186
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.5190413 -13.8384283 -13.7563415 -2.7283994 -0.5866704 -1.8089064
in kB -9.7407830 -6.5693678 -6.5303995 -1.2952236 -0.2785037 -0.8587226
external PRESSURE = -7.6135168 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.685E+02 -.247E+03 0.921E+02 -.696E+02 0.252E+03 -.939E+02 0.456E+00 -.468E+01 0.136E+01 0.953E-02 0.267E-01 -.105E-01
-.217E+02 0.475E+02 -.117E+02 0.222E+02 -.469E+02 0.130E+02 -.645E+00 -.863E+00 -.179E+01 0.512E-02 -.478E-02 -.109E-02
0.864E+01 0.124E+01 -.614E+01 -.105E+02 -.527E+01 0.835E+01 0.186E+01 0.403E+01 -.220E+01 -.654E-03 -.132E-02 -.129E-04
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0.168E+01 -.253E+01 -.241E+01 -.196E+01 0.251E+01 0.212E+01 -.176E-01 0.264E-02 -.305E-01 -.232E-02 0.895E-03 -.166E-02
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0.185E+02 0.758E+02 -.967E+01 -.206E+02 -.812E+02 0.100E+02 0.246E+01 0.650E+01 -.480E+00 -.225E-02 -.191E-02 0.281E-02
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0.589E+01 0.109E+01 0.143E+01 -.535E+01 -.760E+00 -.136E+01 0.631E-01 0.378E-01 0.585E-01 -.968E-03 -.139E-02 -.437E-02
0.262E+01 -.104E+02 0.582E+00 -.307E+01 0.100E+02 -.431E+00 -.563E-01 -.233E-01 0.480E-01 -.123E-02 -.111E-03 0.173E-02
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0.195E+01 0.790E+01 0.204E+01 -.190E+01 -.734E+01 -.177E+01 0.964E-02 -.117E-01 -.111E-01 -.674E-03 0.285E-03 -.108E-02
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0.460E+01 0.142E+03 -.342E+02 -.682E+01 -.148E+03 0.348E+02 0.176E+01 0.445E+01 -.631E+00 -.512E-02 -.896E-02 0.126E-01
0.395E+02 0.244E+02 -.133E+02 -.415E+02 -.252E+02 0.135E+02 0.422E+01 0.181E+01 -.406E+00 -.390E-01 -.207E-01 0.478E-02
-.393E+01 -.478E+02 -.194E+01 0.513E+01 0.503E+02 0.200E+01 -.272E+01 -.416E+01 0.263E-01 -.985E-01 -.407E-01 0.810E-02
0.404E+02 0.241E+02 0.582E+02 -.409E+02 -.238E+02 -.595E+02 0.447E+00 -.202E+00 0.129E+01 -.747E-02 -.746E-02 0.118E-01
0.226E+02 0.194E+02 -.184E+02 -.300E+02 -.132E+02 0.331E+02 0.718E+01 -.594E+01 -.147E+02 -.163E-01 -.148E-01 0.170E-02
-.971E+02 -.173E+03 0.120E+02 0.107E+03 0.198E+03 -.137E+02 -.996E+01 -.249E+02 0.173E+01 -.169E-02 -.482E-02 0.767E-02
0.246E+02 0.305E+01 -.880E+01 -.249E+02 -.402E+01 0.778E+01 0.613E+00 0.126E+01 0.152E+01 -.763E-02 -.732E-02 -.764E-02
-.560E+02 0.146E+03 -.769E+02 0.513E+02 -.155E+03 0.739E+02 0.486E+01 0.881E+01 0.337E+01 0.161E-01 -.671E-02 0.330E-02
-.170E+02 0.144E+02 -.101E+01 0.325E+02 -.207E+02 0.515E+01 -.155E+02 0.627E+01 -.412E+01 0.717E-02 -.280E-02 0.499E-02
-.138E+02 0.820E+01 -.751E+01 0.152E+02 -.812E+01 0.782E+01 -.225E+01 -.248E+00 -.644E+00 -.761E-03 -.426E-02 -.455E-02
0.201E+02 -.111E+02 0.105E+02 -.198E+02 0.113E+02 -.109E+02 -.391E+00 -.290E+00 0.706E+00 0.108E-01 -.374E-02 -.181E-02
0.427E+01 0.734E+01 0.756E+01 -.433E+01 -.719E+01 -.778E+01 0.794E-01 -.236E+00 0.332E+00 0.912E-02 0.156E-02 0.332E-02
-----------------------------------------------------------------------------------------------
0.104E+02 0.138E+02 0.102E+02 0.293E-13 0.711E-14 -.533E-14 -.103E+02 -.137E+02 -.102E+02 -.146E+00 -.105E+00 0.240E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.73600 7.41664 7.85737 -0.582427 0.348823 -0.488296
-9.06883 -0.23118 24.21771 -0.096605 -0.308769 -0.459376
3.39281 4.91075 3.56410 -0.014397 -0.006829 0.015423
2.43969 13.30406 3.61196 0.006736 -0.031607 -0.030359
1.00689 9.50976 8.47954 -0.302506 -0.020422 -0.320861
2.49722 0.76172 9.72545 -0.234628 0.431551 0.023073
7.19812 4.81567 12.39803 0.027350 0.036361 -0.181307
2.35191 14.04082 1.91855 0.038163 -0.034434 -0.007374
11.16268 3.71539 3.70750 0.301785 0.047695 -0.082558
5.46397 15.44116 0.67853 0.418814 1.095993 -0.132689
5.60789 14.38994 4.78534 -0.047173 -0.016139 -0.008932
-0.30021 15.48430 7.39364 0.046666 0.068119 0.123968
6.49249 1.62672 4.04902 0.038189 0.027537 0.022698
2.42745 13.61178 2.74323 -0.046694 0.088863 0.027035
6.43969 5.08462 1.49929 0.032106 0.045733 -0.043442
12.39042 5.84602 1.77918 -0.036167 -0.068485 0.030121
7.08747 9.24578 14.65351 0.000127 -0.011082 0.000369
0.96968 4.75893 6.30194 0.177351 -0.272605 -0.389035
6.70048 5.76320 1.30442 -0.021137 0.029726 0.053441
7.19745 1.84294 4.19647 0.062302 0.020855 -0.026964
9.24033 6.38850 9.34311 0.217024 -0.774109 0.259213
5.06177 14.64586 4.33613 -0.007640 -0.043586 0.016909
12.73718 6.44121 1.48598 0.034678 0.069636 -0.030241
14.35632 3.19811 -0.28388 0.601147 0.361831 0.121447
1.85467 4.74425 13.97254 -0.507138 -0.377882 0.200889
3.67309 5.52600 3.22963 0.032025 0.009900 -0.020548
5.62687 12.02098 7.87207 0.067600 0.550401 0.265569
13.65427 9.34617 6.02750 0.278657 0.104733 0.198658
5.82694 1.41038 0.59757 -0.464113 -1.076990 -0.002653
12.70202 -12.33854 -19.64181 2.220822 0.966476 -0.202808
0.22334 18.84365 40.17105 -1.612275 -1.691468 0.103041
49.52242 -43.58503 28.51329 -0.078431 0.040683 -0.035382
1.95314 1.31416 10.58030 -0.187745 0.241821 0.050917
6.25340 2.51177 0.50121 -0.015593 -0.078414 0.004949
3.74566 2.63990 4.88923 0.317712 0.284812 0.492285
8.46045 5.79765 8.76143 0.222529 0.309234 0.379358
12.23399 3.35602 3.91983 0.040530 -0.056226 0.017166
36.53216 2.74300 -8.23989 -0.870991 -0.176852 -0.333169
15.79849 3.83982 17.84162 -0.087071 -0.052925 0.273499
-47.03147 56.78849 -12.28672 0.030419 -0.081962 0.115964
-----------------------------------------------------------------------------------
total drift: 0.012951 0.003099 0.001199
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4461646038 eV
energy without entropy= -89.8932136221 energy(sigma->0) = -90.26184761
d Force =-0.9227784E-03[-0.922E-03,-0.924E-03] d Energy =-0.9152711E-03-0.751E-05
d Force =-0.3722390E-02[-0.373E-02,-0.372E-02] d Ewald =-0.3722391E-02 0.399E-09
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.935E+00 g(Stress)= 0.000E+00
retain information from N= 11 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 77.5053
eigenvalue spectrum of G is524.3849288.5663 20.0214 7.8322 6.0154 1.5739 1.5739 1.5469 0.7810 0.1911
0.0715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 1) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.8382821E-02 (-0.1501536E-01)
number of electron 98.0000005 magnetization
augmentation part 8.7739855 magnetization
free energy = -0.904377781009E+02 energy without entropy= -0.898903725534E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 2) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.5989889E+00 (-0.1469989E+00)
number of electron 98.0000007 magnetization
augmentation part 8.7441817 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0473
0.0473
free energy = -0.910367670406E+02 energy without entropy= -0.906228337497E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 3) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.6311065E+00 (-0.2101266E+00)
number of electron 98.0000004 magnetization
augmentation part 8.9196903 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0413
0.0537 0.0289
free energy = -0.904056605272E+02 energy without entropy= -0.899110099904E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 4) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2922824E-01 (-0.1964401E-01)
number of electron 98.0000007 magnetization
augmentation part 8.7433096 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0430
0.0670 0.0429 0.0192
free energy = -0.904348887692E+02 energy without entropy= -0.898634407086E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 5) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.2955600E-02 (-0.6392676E-02)
number of electron 98.0000004 magnetization
augmentation part 8.7581473 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0460
0.0871 0.0485 0.0299 0.0183
free energy = -0.904378443693E+02 energy without entropy= -0.898932229306E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 6) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1191433E-02 (-0.3874993E-02)
number of electron 98.0000006 magnetization
augmentation part 8.7914383 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0616
0.1561 0.0644 0.0451 0.0251 0.0173
free energy = -0.904390358024E+02 energy without entropy= -0.898943262187E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 7) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.8362083E-02 (-0.7757506E-02)
number of electron 98.0000002 magnetization
augmentation part 8.7429905 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0821
0.3036 0.0735 0.0476 0.0303 0.0204 0.0172
free energy = -0.904473978856E+02 energy without entropy= -0.898826650161E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 8) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1110755E-01 (-0.6358795E-02)
number of electron 98.0000007 magnetization
augmentation part 8.7938571 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0951
0.4286 0.0810 0.0513 0.0410 0.0272 0.0172 0.0195
free energy = -0.904362903306E+02 energy without entropy= -0.898947070200E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 9) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.1070434E-02 (-0.3290444E-02)
number of electron 98.0000005 magnetization
augmentation part 8.7749581 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1067
0.5440 0.1041 0.0655 0.0465 0.0323 0.0250 0.0171 0.0190
free energy = -0.904373607642E+02 energy without entropy= -0.898817284784E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 10) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.2242988E-03 (-0.1233465E-02)
number of electron 98.0000005 magnetization
augmentation part 8.7838240 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1191
0.6585 0.1604 0.0731 0.0486 0.0424 0.0287 0.0240 0.0172 0.0188
free energy = -0.904371364654E+02 energy without entropy= -0.898892056249E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 11) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1562743E-02 (-0.8434047E-03)
number of electron 98.0000005 magnetization
augmentation part 8.7753572 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1258
0.6891 0.2256 0.0928 0.0721 0.0487 0.0415 0.0286 0.0237 0.0172 0.0188
free energy = -0.904355737222E+02 energy without entropy= -0.898858322259E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 12) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1026887E-02 (-0.2384960E-03)
number of electron 98.0000005 magnetization
augmentation part 8.7802227 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1717
0.7177 0.7177 0.1435 0.0748 0.0586 0.0476 0.0409 0.0285 0.0238 0.0172
0.0188
free energy = -0.904366006088E+02 energy without entropy= -0.898815178290E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 13) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.2156042E-03 (-0.2431404E-03)
number of electron 98.0000006 magnetization
augmentation part 8.7815482 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2290
1.4472 0.7759 0.1541 0.0790 0.0684 0.0486 0.0460 0.0407 0.0285 0.0237
0.0172 0.0188
free energy = -0.904368162131E+02 energy without entropy= -0.898826226578E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 14) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.6172657E-03 (-0.1669620E-03)
number of electron 98.0000005 magnetization
augmentation part 8.7767427 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2467
1.8090 0.7641 0.1595 0.1129 0.0752 0.0629 0.0492 0.0452 0.0405 0.0285
0.0237 0.0172 0.0188
free energy = -0.904361989474E+02 energy without entropy= -0.898825306996E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 15) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.2064613E-03 (-0.3935327E-04)
number of electron 98.0000005 magnetization
augmentation part 8.7749740 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2540
2.0359 0.7559 0.2016 0.1481 0.0770 0.0666 0.0172 0.0188 0.0237 0.0285
0.0529 0.0472 0.0402 0.0420
free energy = -0.904364054087E+02 energy without entropy= -0.898831720824E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 16) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) : 0.7619851E-04 (-0.1805249E-04)
number of electron 98.0000005 magnetization
augmentation part 8.7769455 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2545
2.1004 0.7402 0.2765 0.1560 0.1305 0.0776 0.0668 0.0172 0.0188 0.0237
0.0285 0.0505 0.0476 0.0404 0.0421
free energy = -0.904363292102E+02 energy without entropy= -0.898834279663E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 17) ---------------------------------------
eigenvalue-minimisations : 90
total energy-change (2. order) :-0.4589836E-04 (-0.1077787E-04)
number of electron 98.0000005 magnetization
augmentation part 8.7777775 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2679
2.1768 0.6487 0.6487 0.1852 0.1465 0.0787 0.0697 0.0639 0.0172 0.0188
0.0237 0.0285 0.0506 0.0472 0.0403 0.0419
free energy = -0.904363751086E+02 energy without entropy= -0.898826464171E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 18) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.4964383E-05 (-0.9719574E-05)
number of electron 98.0000005 magnetization
augmentation part 8.7777775 magnetization
free energy = -0.904363800729E+02 energy without entropy= -0.898835196113E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201 0.7089 0.6991
(the norm of the test charge is 1.0000)
1-112.0831 2 -79.7582 3 -41.2905 4 -42.5946 5 -41.3759
6 -42.7661 7 -41.5123 8 -42.5822 9 -42.9392 10 -45.6198
11 -41.4762 12 -41.2871 13 -41.5714 14 -42.8529 15 -40.6826
16 -41.2211 17 -41.1424 18 -41.3152 19 -40.6606 20 -41.5375
21 -42.4981 22 -41.4792 23 -41.2193 24 -41.5493 25 -41.6471
26 -41.2772 27 -41.6146 28 -41.2760 29 -75.0304 30 -74.8998
31 -74.9379 32 -74.6973 33 -61.8484 34 -59.9287 35 -62.5578
36 -59.5830 37 -61.7270 38 -62.7072 39 -62.7389 40 -62.4732
E-fermi : -5.4839 XC(G=0): -2.4671 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.6169 2.00000
2 -26.5811 2.00000
3 -26.4756 2.00000
4 -26.4075 2.00000
5 -26.3007 2.00000
6 -23.6059 2.00000
7 -20.4115 2.00000
8 -17.1842 2.00000
9 -17.1294 2.00000
10 -16.8113 2.00000
11 -16.2270 2.00000
12 -16.0220 2.00000
13 -15.9282 2.00000
14 -15.7952 2.00000
15 -14.0521 2.00000
16 -13.9527 2.00000
17 -13.9465 2.00000
18 -13.7749 2.00000
19 -12.5601 2.00000
20 -10.7039 2.00000
21 -10.5819 2.00000
22 -10.0307 2.00000
23 -9.9402 2.00000
24 -9.9229 2.00000
25 -9.4898 2.00000
26 -9.3952 2.00000
27 -9.2210 2.00000
28 -7.7731 2.00000
29 -7.6787 2.00000
30 -7.5977 2.00000
31 -7.4382 2.00000
32 -6.1408 2.00003
33 -6.0253 2.00087
34 -5.9664 2.00339
35 -5.8127 2.04207
36 -5.7797 2.05712
37 -5.7326 2.07081
38 -5.6984 2.06227
39 -5.6738 2.03823
40 -5.6512 1.99765
41 -5.6449 1.98270
42 -5.5615 1.60536
43 -5.5558 1.56717
44 -5.5481 1.51382
45 -5.5251 1.34097
46 -5.5049 1.17728
47 -5.4956 1.09926
48 -5.4902 1.05392
49 -5.4790 0.95859
50 -5.4658 0.84819
51 -5.4555 0.76257
52 -5.4510 0.72612
53 -5.4411 0.64706
54 -5.4370 0.61565
55 -5.4348 0.59825
56 -5.4143 0.44885
57 -5.4021 0.36798
58 -5.3797 0.23726
59 -5.3739 0.20745
60 -5.3639 0.16039
61 -5.3577 0.13312
62 -5.3111 -0.00919
63 -5.2769 -0.05670
64 -5.2496 -0.06997
65 -5.2446 -0.07066
66 -5.1793 -0.05327
67 -5.1700 -0.04897
68 -5.0824 -0.01562
69 -4.8333 -0.00004
70 -4.7218 -0.00000
71 -4.6984 -0.00000
72 -3.4071 -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
-25.932 -0.018 0.084 -0.079 -0.003 8.055 0.009 -0.040
-0.018 -25.888 -0.049 -0.068 0.081 0.009 8.034 0.024
0.084 -0.049 -25.939 -0.005 0.064 -0.040 0.024 8.059
-0.079 -0.068 -0.005 -25.994 -0.008 0.038 0.033 0.003
-0.003 0.081 0.064 -0.008 -25.926 0.001 -0.039 -0.031
8.055 0.009 -0.040 0.038 0.001 2.197 -0.001 0.015
0.009 8.034 0.024 0.033 -0.039 -0.001 2.205 -0.008
-0.040 0.024 8.059 0.003 -0.031 0.015 -0.008 2.195
0.038 0.033 0.003 8.085 0.004 -0.015 -0.014 -0.001
0.001 -0.039 -0.031 0.004 8.052 0.000 0.015 0.011
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0.001 -0.000 0.002 -0.003 -0.004 -0.018 -0.003 -0.005
total augmentation occupancy for first ion, spin component: 1
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0.002 2.003 0.001 -0.001 0.001 0.008 0.013 0.002 -0.005 0.007 -0.012 -0.014 0.082 -0.026 -0.027 -0.041
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0.001 0.001 0.000 -0.000 2.002 0.005 0.007 0.002 -0.001 0.009 -0.007 -0.010 0.046 -0.036 -0.018 -0.021
0.010 0.008 0.004 -0.004 0.005 0.025 0.016 0.012 -0.012 0.012 -0.031 -0.009 0.193 -0.057 -0.154 -0.052
0.008 0.013 0.002 -0.005 0.007 0.016 0.035 0.002 -0.012 0.024 -0.039 -0.011 0.244 -0.203 -0.057 -0.067
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-0.002 0.012 0.010 -0.004 0.009 0.033 0.025 0.009 -0.023 0.007 -0.076 -0.014 0.209 -0.121 -0.210 -0.073
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald -49.61596 -406.81859 227.53175 9.33271 -148.37156 234.44851
Hartree 1366.25784 828.02183 1674.49746 -41.06163 -73.47207 162.12053
E(xc) -347.77504 -346.87201 -348.08473 0.30502 -0.75114 0.41302
Local -2401.40738 -1465.40338 -2985.64882 65.63924 215.63941 -392.30438
n-local -11.78923 -2.65299 -3.62625 -3.61276 -4.32346 0.82759
augment 189.89068 188.68026 189.52298 0.03414 0.38031 -0.50458
Kinetic 1221.54136 1178.96643 1219.74833 -33.32047 10.37107 -6.84883
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.7898547 -13.9705888 -13.9514216 -2.6837531 -0.5274341 -1.8481490
in kB -9.8693434 -6.6321069 -6.6230078 -1.2740292 -0.2503831 -0.8773518
external PRESSURE = -7.7081527 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.686E+02 -.247E+03 0.922E+02 -.697E+02 0.252E+03 -.941E+02 0.444E+00 -.468E+01 0.135E+01 -.944E-02 -.602E-01 -.852E-02
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0.167E+01 -.253E+01 -.242E+01 -.196E+01 0.251E+01 0.212E+01 -.180E-01 0.256E-02 -.307E-01 -.102E-02 -.254E-02 0.167E-02
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-.560E+02 0.146E+03 -.770E+02 0.514E+02 -.155E+03 0.740E+02 0.486E+01 0.877E+01 0.337E+01 0.646E-03 -.188E-01 -.133E-02
-.166E+02 0.143E+02 -.985E+00 0.319E+02 -.206E+02 0.510E+01 -.155E+02 0.627E+01 -.413E+01 0.978E-02 -.478E-02 0.734E-02
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0.200E+02 -.111E+02 0.105E+02 -.197E+02 0.113E+02 -.109E+02 -.403E+00 -.294E+00 0.685E+00 0.208E-01 -.105E-01 0.957E-02
0.427E+01 0.734E+01 0.756E+01 -.433E+01 -.720E+01 -.778E+01 0.790E-01 -.235E+00 0.331E+00 0.966E-02 0.734E-02 0.196E-02
-----------------------------------------------------------------------------------------------
0.105E+02 0.136E+02 0.102E+02 0.240E-13 0.560E-13 0.462E-13 -.104E+02 -.137E+02 -.102E+02 -.517E-01 0.457E-01 0.574E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.73600 7.41664 7.85737 -0.589397 0.362856 -0.496773
-9.06859 -0.22953 24.21815 -0.095578 -0.303407 -0.457912
3.39263 4.91040 3.56432 -0.004867 0.014632 0.003689
2.43999 13.30256 3.61470 0.006032 -0.017313 -0.069211
1.00642 9.50981 8.47908 -0.304484 -0.020631 -0.322566
2.49657 0.76224 9.72663 -0.201954 0.397741 -0.029311
7.19817 4.81573 12.39772 0.027329 0.036212 -0.181552
2.35207 14.04208 1.91516 0.041659 -0.053436 0.030771
11.16064 3.71612 3.70694 0.437090 0.002319 -0.056297
5.46406 15.44143 0.67852 0.411707 1.077580 -0.130550
5.60775 14.39002 4.78525 -0.039956 -0.019355 -0.002960
-0.29990 15.48399 7.39336 0.046810 0.068313 0.123920
6.49226 1.62678 4.04913 0.053150 0.032281 0.026063
2.42712 13.61238 2.74390 -0.049120 0.094149 0.027800
6.43982 5.08501 1.49920 0.024123 0.024912 -0.037459
12.39041 5.84609 1.77916 -0.035600 -0.067326 0.029608
7.08746 9.24578 14.65346 0.000198 -0.010673 0.000769
0.97031 4.75880 6.30250 0.178202 -0.272440 -0.386148
6.70036 5.76298 1.30453 -0.013123 0.050644 0.047389
7.19774 1.84309 4.19653 0.047161 0.016468 -0.029816
9.24038 6.38788 9.34326 0.226808 -0.767686 0.266766
5.06183 14.64577 4.33620 -0.014931 -0.040463 0.010901
12.73719 6.44131 1.48597 0.034048 0.068586 -0.029696
14.35674 3.19838 -0.28351 0.601931 0.362162 0.124420
1.85450 4.74407 13.97306 -0.506308 -0.377141 0.201122
3.67327 5.52630 3.22950 0.022294 -0.011994 -0.008571
5.62673 12.01965 7.87138 0.067093 0.543330 0.261960
13.65453 9.34603 6.02802 0.278772 0.104467 0.199246
5.82700 1.41012 0.59790 -0.462254 -1.073562 -0.002065
12.70020 -12.33887 -19.64141 2.207113 0.960518 -0.200659
0.22481 18.84436 40.17258 -1.601518 -1.685086 0.100586
49.52173 -43.58516 28.51244 -0.080024 0.040410 -0.037424
1.95388 1.31362 10.57926 -0.219102 0.275890 0.106636
6.25337 2.51131 0.50141 -0.009354 -0.063513 0.004046
3.74463 2.64030 4.88920 0.314814 0.285348 0.490889
8.46026 5.79879 8.76148 0.219054 0.288470 0.380168
12.23780 3.35492 3.92053 -0.089803 -0.010706 -0.009876
36.53328 2.74252 -8.23917 -0.866376 -0.177530 -0.328936
15.79630 3.83966 17.83800 -0.092001 -0.053242 0.265234
-47.03150 56.78871 -12.28695 0.030362 -0.081783 0.115798
-----------------------------------------------------------------------------------
total drift: 0.013432 0.001192 0.000941
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4363800729 eV
energy without entropy= -89.8835196113 energy(sigma->0) = -90.25209325
d Force =-0.9845408E-02[-0.105E-01,-0.918E-02] d Energy =-0.9784531E-02-0.609E-04
d Force = 0.3020234E+00[ 0.299E+00, 0.305E+00] d Ewald = 0.3020189E+00 0.454E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.928E+00 g(Stress)= 0.000E+00
retain information from N= 12 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 71.9449
eigenvalue spectrum of G is515.4380304.8255 21.4172 8.6135 6.3533 1.8394 1.7221 1.7221 0.2029 0.0108
0.5967 0.5967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.7832079E-01 (-0.1907286E+00)
number of electron 98.0000006 magnetization
augmentation part 8.7653230 magnetization
free energy = -0.903580543165E+02 energy without entropy= -0.898063900007E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 2) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.9813200E+00 (-0.2350049E+00)
number of electron 98.0000007 magnetization
augmentation part 8.8533188 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0676
0.0676
free energy = -0.913393742792E+02 energy without entropy= -0.909552914165E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 3) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.8783635E+00 (-0.2023725E+00)
number of electron 98.0000010 magnetization
augmentation part 8.8962797 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0743
0.0988 0.0497
free energy = -0.904610107503E+02 energy without entropy= -0.900314889403E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 4) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1162135E-02 (-0.9468680E-01)
number of electron 97.9999997 magnetization
augmentation part 8.5767488 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0616
0.1120 0.0548 0.0180
free energy = -0.904621728851E+02 energy without entropy= -0.899056498682E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 5) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1371572E+00 (-0.5129509E-01)
number of electron 98.0000007 magnetization
augmentation part 8.7837929 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0627
0.0900 0.0900 0.0529 0.0179
free energy = -0.903250156960E+02 energy without entropy= -0.897882404302E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 6) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.3103147E-01 (-0.7767394E-02)
number of electron 98.0000005 magnetization
augmentation part 8.7575522 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0836
0.1527 0.1527 0.0557 0.0393 0.0174
free energy = -0.903560471657E+02 energy without entropy= -0.897948370323E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 7) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.2000806E-01 (-0.1095789E-01)
number of electron 98.0000008 magnetization
augmentation part 8.8293015 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0988
0.3066 0.1408 0.0581 0.0454 0.0176 0.0244
free energy = -0.903760552243E+02 energy without entropy= -0.898238752179E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 8) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1379221E-01 (-0.1661022E-01)
number of electron 98.0000004 magnetization
augmentation part 8.8043450 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1112
0.4422 0.1386 0.0680 0.0524 0.0387 0.0175 0.0210
free energy = -0.903622630185E+02 energy without entropy= -0.898130229599E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 9) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.3415431E-02 (-0.7739881E-02)
number of electron 98.0000009 magnetization
augmentation part 8.7447729 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1168
0.5497 0.1381 0.0896 0.0550 0.0422 0.0245 0.0176 0.0176
free energy = -0.903656784498E+02 energy without entropy= -0.898035670936E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 10) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1320252E-01 (-0.7102343E-02)
number of electron 98.0000005 magnetization
augmentation part 8.7781136 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1282
0.6339 0.1743 0.1255 0.0662 0.0541 0.0419 0.0231 0.0175 0.0172
free energy = -0.903524759311E+02 energy without entropy= -0.898080935203E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 11) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.3140827E-02 (-0.9258928E-03)
number of electron 98.0000006 magnetization
augmentation part 8.7808393 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1313
0.6663 0.2319 0.1300 0.0739 0.0606 0.0509 0.0412 0.0233 0.0175 0.0172
free energy = -0.903556167583E+02 energy without entropy= -0.897957900482E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 12) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2508070E-03 (-0.4273158E-03)
number of electron 98.0000006 magnetization
augmentation part 8.7704976 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1568
0.7747 0.4408 0.1414 0.1120 0.0683 0.0536 0.0416 0.0349 0.0232 0.0175
0.0172
free energy = -0.903558675654E+02 energy without entropy= -0.897972565062E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 13) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.1004967E-02 (-0.1042333E-02)
number of electron 98.0000006 magnetization
augmentation part 8.7920085 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1903
1.1232 0.5873 0.1526 0.1215 0.0703 0.0537 0.0476 0.0413 0.0175 0.0172
0.0232 0.0286
free energy = -0.903568725319E+02 energy without entropy= -0.898052953405E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 14) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.2340922E-02 (-0.1199094E-02)
number of electron 98.0000006 magnetization
augmentation part 8.7736399 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2127
1.4589 0.6178 0.1645 0.1274 0.1015 0.0683 0.0543 0.0449 0.0413 0.0175
0.0172 0.0232 0.0279
free energy = -0.903545316101E+02 energy without entropy= -0.898010237344E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 15) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.8560105E-03 (-0.2311053E-03)
number of electron 98.0000006 magnetization
augmentation part 8.7753564 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2214
1.6660 0.6293 0.1928 0.1461 0.1165 0.0699 0.0571 0.0524 0.0436 0.0406
0.0175 0.0172 0.0232 0.0278
free energy = -0.903553876206E+02 energy without entropy= -0.897980325017E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 16) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.2716643E-03 (-0.8548879E-04)
number of electron 98.0000006 magnetization
augmentation part 8.7767051 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2312
1.7962 0.6414 0.3020 0.1654 0.1152 0.1074 0.0684 0.0539 0.0495 0.0421
0.0410 0.0175 0.0172 0.0232 0.0279
free energy = -0.903551159563E+02 energy without entropy= -0.897979672331E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 17) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.1002902E-03 (-0.6464563E-04)
number of electron 98.0000006 magnetization
augmentation part 8.7768545 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2551
1.9957 0.6966 0.5452 0.1807 0.1247 0.1247 0.0759 0.0677 0.0542 0.0481
0.0424 0.0406 0.0175 0.0172 0.0232 0.0279
free energy = -0.903552162464E+02 energy without entropy= -0.897979998821E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 18) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.9498052E-05 (-0.5094933E-04)
number of electron 98.0000006 magnetization
augmentation part 8.7755326 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2634
2.1095 0.7805 0.6027 0.1987 0.1446 0.1182 0.1138 0.0718 0.0670 0.0540
0.0481 0.0422 0.0407 0.0175 0.0172 0.0232 0.0279
free energy = -0.903552067484E+02 energy without entropy= -0.898000248520E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 19) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) :-0.1698964E-04 (-0.3899992E-04)
number of electron 98.0000006 magnetization
augmentation part 8.7791058 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2686
2.1760 0.9121 0.6211 0.2486 0.1654 0.1229 0.1229 0.0747 0.0677 0.0537
0.0537 0.0479 0.0423 0.0406 0.0175 0.0172 0.0232 0.0279
free energy = -0.903552237380E+02 energy without entropy= -0.897978910959E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 20) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) : 0.7232456E-04 (-0.3010366E-04)
number of electron 98.0000006 magnetization
augmentation part 8.7763608 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2749
2.2539 0.9486 0.6518 0.3367 0.1795 0.1546 0.1183 0.1183 0.0737 0.0676
0.0542 0.0502 0.0479 0.0422 0.0407 0.0175 0.0172 0.0232 0.0279
free energy = -0.903551514135E+02 energy without entropy= -0.897983372647E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 21) ---------------------------------------
eigenvalue-minimisations : 90
total energy-change (2. order) :-0.3185335E-04 (-0.3964282E-05)
number of electron 98.0000006 magnetization
augmentation part 8.7765865 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2806
2.3255 0.9515 0.7175 0.4494 0.2014 0.1691 0.1210 0.1210 0.0939 0.0734
0.0676 0.0175 0.0172 0.0232 0.0279 0.0541 0.0407 0.0422 0.0479 0.0503
free energy = -0.903551832668E+02 energy without entropy= -0.897983391269E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 22) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) : 0.5612924E-05 (-0.2797664E-05)
number of electron 98.0000006 magnetization
augmentation part 8.7765865 magnetization
free energy = -0.903551776539E+02 energy without entropy= -0.897981222055E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201 0.7089 0.6991
(the norm of the test charge is 1.0000)
1-112.0832 2 -79.7604 3 -41.3055 4 -42.5196 5 -41.3833
6 -42.7167 7 -41.5195 8 -42.5019 9 -42.8829 10 -45.6309
11 -41.4651 12 -41.2924 13 -41.5778 14 -42.7385 15 -40.6640
16 -41.2194 17 -41.1471 18 -41.3174 19 -40.6416 20 -41.5441
21 -42.5087 22 -41.4677 23 -41.2176 24 -41.5565 25 -41.6518
26 -41.2923 27 -41.6074 28 -41.2804 29 -75.0233 30 -74.8982
31 -74.9370 32 -74.7015 33 -61.8601 34 -59.9220 35 -62.5642
36 -59.5833 37 -61.7438 38 -62.7126 39 -62.7428 40 -62.4797
E-fermi : -5.4881 XC(G=0): -2.4668 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.6175 2.00000
2 -26.5810 2.00000
3 -26.4776 2.00000
4 -26.4083 2.00000
5 -26.3010 2.00000
6 -23.6028 2.00000
7 -20.4140 2.00000
8 -17.1772 2.00000
9 -17.1312 2.00000
10 -16.8230 2.00000
11 -16.2362 2.00000
12 -16.0318 2.00000
13 -15.8905 2.00000
14 -15.7622 2.00000
15 -14.0551 2.00000
16 -13.9573 2.00000
17 -13.9500 2.00000
18 -13.7814 2.00000
19 -12.4360 2.00000
20 -10.7073 2.00000
21 -10.5799 2.00000
22 -10.0417 2.00000
23 -9.9389 2.00000
24 -9.9192 2.00000
25 -9.4770 2.00000
26 -9.3886 2.00000
27 -9.2162 2.00000
28 -7.7772 2.00000
29 -7.6820 2.00000
30 -7.5987 2.00000
31 -7.4331 2.00000
32 -6.1263 2.00006
33 -6.0286 2.00089
34 -5.9596 2.00427
35 -5.8103 2.04514
36 -5.7802 2.05874
37 -5.7349 2.07089
38 -5.6988 2.05964
39 -5.6780 2.03808
40 -5.6497 1.98400
41 -5.6480 1.97974
42 -5.5656 1.60461
43 -5.5600 1.56723
44 -5.5524 1.51396
45 -5.5296 1.34311
46 -5.5089 1.17500
47 -5.4985 1.08746
48 -5.4947 1.05576
49 -5.4830 0.95703
50 -5.4702 0.84946
51 -5.4599 0.76394
52 -5.4554 0.72721
53 -5.4452 0.64630
54 -5.4412 0.61473
55 -5.4394 0.60100
56 -5.4191 0.45243
57 -5.4070 0.37243
58 -5.3842 0.23867
59 -5.3779 0.20605
60 -5.3703 0.17010
61 -5.3617 0.13224
62 -5.3164 -0.00708
63 -5.2821 -0.05591
64 -5.2531 -0.07010
65 -5.2499 -0.07056
66 -5.1815 -0.05233
67 -5.1727 -0.04825
68 -5.0877 -0.01589
69 -4.8481 -0.00006
70 -4.7366 -0.00000
71 -4.7081 -0.00000
72 -3.4053 -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
-25.932 -0.018 0.084 -0.079 -0.003 8.055 0.009 -0.040
-0.018 -25.888 -0.049 -0.068 0.081 0.009 8.034 0.024
0.084 -0.049 -25.939 -0.005 0.064 -0.040 0.024 8.059
-0.079 -0.068 -0.005 -25.994 -0.008 0.038 0.033 0.003
-0.003 0.081 0.064 -0.008 -25.926 0.001 -0.039 -0.031
8.055 0.009 -0.040 0.038 0.001 2.197 -0.001 0.015
0.009 8.034 0.024 0.033 -0.039 -0.001 2.205 -0.008
-0.040 0.024 8.059 0.003 -0.031 0.015 -0.008 2.195
0.038 0.033 0.003 8.085 0.004 -0.015 -0.014 -0.001
0.001 -0.039 -0.031 0.004 8.052 0.000 0.015 0.011
-0.004 -0.004 -0.001 0.001 -0.003 0.013 0.015 0.001
0.014 0.016 0.002 -0.000 0.011 -0.024 -0.028 -0.002
-0.002 -0.002 -0.000 -0.000 -0.001 0.007 0.008 0.006
-0.000 0.001 -0.002 -0.002 -0.000 -0.002 -0.011 0.006
0.001 -0.000 0.001 -0.002 -0.002 -0.011 -0.002 -0.003
-0.003 -0.003 -0.001 -0.000 -0.001 0.011 0.013 0.009
-0.000 0.001 -0.004 -0.003 -0.000 -0.003 -0.018 0.010
0.001 -0.000 0.002 -0.003 -0.004 -0.018 -0.003 -0.005
total augmentation occupancy for first ion, spin component: 1
2.003 0.002 0.000 -0.001 0.001 0.010 0.008 0.004 -0.004 0.005 -0.010 -0.012 0.072 -0.026 -0.007 -0.036
0.002 2.003 0.001 -0.001 0.001 0.008 0.013 0.002 -0.005 0.007 -0.012 -0.014 0.083 -0.027 -0.027 -0.041
0.000 0.001 2.001 0.000 0.000 0.004 0.002 0.005 -0.000 0.002 -0.002 -0.002 0.016 -0.008 -0.020 -0.007
-0.001 -0.001 0.000 2.002 -0.000 -0.004 -0.005 -0.000 0.005 -0.001 0.004 0.002 -0.028 0.022 0.012 0.013
0.001 0.001 0.000 -0.000 2.002 0.005 0.008 0.002 -0.001 0.009 -0.007 -0.010 0.046 -0.036 -0.017 -0.022
0.010 0.008 0.004 -0.004 0.005 0.025 0.016 0.013 -0.012 0.012 -0.031 -0.009 0.194 -0.058 -0.155 -0.053
0.008 0.013 0.002 -0.005 0.008 0.016 0.035 0.002 -0.012 0.024 -0.040 -0.011 0.245 -0.205 -0.057 -0.068
0.004 0.002 0.005 -0.000 0.002 0.013 0.002 0.015 0.001 0.013 -0.013 -0.004 0.127 0.046 -0.063 -0.029
-0.004 -0.005 -0.000 0.005 -0.001 -0.012 -0.012 0.001 0.012 0.001 0.031 0.005 -0.059 0.085 0.086 0.022
0.005 0.007 0.002 -0.001 0.009 0.012 0.024 0.013 0.001 0.034 -0.025 -0.009 0.262 -0.084 -0.006 -0.064
-0.010 -0.012 -0.002 0.004 -0.007 -0.031 -0.040 -0.013 0.031 -0.025 2.002 0.016 -0.183 0.131 0.130 0.145
-0.012 -0.014 -0.002 0.002 -0.010 -0.009 -0.011 -0.004 0.005 -0.009 0.016 0.005 -0.100 0.053 0.041 0.030
0.072 0.083 0.016 -0.028 0.046 0.194 0.245 0.127 -0.059 0.262 -0.183 -0.100 2.578 -0.975 -0.789 -0.654
-0.026 -0.027 -0.008 0.022 -0.036 -0.058 -0.205 0.046 0.085 -0.084 0.131 0.053 -0.975 1.458 0.196 0.277
-0.007 -0.027 -0.020 0.012 -0.017 -0.155 -0.057 -0.063 0.086 -0.006 0.130 0.041 -0.789 0.196 1.115 0.211
-0.036 -0.041 -0.007 0.013 -0.022 -0.053 -0.068 -0.029 0.022 -0.064 0.145 0.030 -0.654 0.277 0.211 0.190
0.013 0.009 0.005 -0.010 0.018 0.026 0.045 -0.001 -0.023 0.020 -0.087 -0.017 0.276 -0.272 -0.121 -0.094
-0.001 0.013 0.010 -0.005 0.009 0.033 0.025 0.009 -0.023 0.007 -0.077 -0.014 0.210 -0.121 -0.212 -0.073
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald -51.39134 -406.79610 227.42972 9.14278 -148.61559 234.33348
Hartree 1365.72619 826.96264 1675.06084 -40.95297 -73.60711 161.94956
E(xc) -347.72596 -346.81719 -348.03102 0.30019 -0.74975 0.41164
Local -2399.03920 -1464.22315 -2986.33602 65.84209 215.94338 -392.01544
n-local -11.72967 -2.58554 -3.58291 -3.62504 -4.36439 0.81180
augment 189.89583 188.68709 189.53682 0.03763 0.39791 -0.50474
Kinetic 1221.45836 1178.84101 1219.68531 -33.24927 10.46629 -6.78773
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.6979127 -13.8233756 -14.1293968 -2.5046003 -0.5292477 -1.8014285
in kB -9.8256968 -6.5622219 -6.7074961 -1.1889819 -0.2512441 -0.8551727
external PRESSURE = -7.6984716 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.688E+02 -.247E+03 0.926E+02 -.699E+02 0.253E+03 -.944E+02 0.417E+00 -.465E+01 0.132E+01 0.303E-01 -.647E-01 0.182E-01
-.217E+02 0.476E+02 -.115E+02 0.223E+02 -.470E+02 0.129E+02 -.637E+00 -.815E+00 -.176E+01 0.884E-02 0.149E-02 -.103E-01
0.870E+01 0.129E+01 -.617E+01 -.106E+02 -.539E+01 0.841E+01 0.187E+01 0.405E+01 -.221E+01 -.772E-03 -.170E-03 0.325E-02
0.435E+01 0.152E+02 -.158E+02 -.433E+01 -.159E+02 0.179E+02 -.262E-01 0.802E+00 -.225E+01 0.566E-03 -.182E-02 0.591E-02
0.168E+01 -.253E+01 -.240E+01 -.196E+01 0.251E+01 0.212E+01 -.176E-01 0.255E-02 -.303E-01 -.580E-03 -.205E-02 -.590E-03
-.117E+02 0.251E+02 0.272E+02 0.139E+02 -.271E+02 -.308E+02 -.247E+01 0.253E+01 0.374E+01 0.300E-02 -.667E-03 -.430E-02
-.301E+01 -.554E+01 -.358E+01 0.302E+01 0.555E+01 0.343E+01 0.109E-01 0.310E-01 -.278E-01 0.122E-02 0.123E-02 -.290E-02
0.774E+01 0.260E+01 0.162E+02 -.790E+01 -.170E+01 -.181E+02 0.209E+00 -.101E+01 0.196E+01 -.361E-03 0.237E-02 -.319E-02
0.329E+02 -.106E+02 0.852E+01 -.370E+02 0.120E+02 -.943E+01 0.462E+01 -.151E+01 0.880E+00 0.287E-02 -.211E-04 0.297E-02
0.187E+02 0.759E+02 -.959E+01 -.208E+02 -.815E+02 0.994E+01 0.249E+01 0.655E+01 -.476E+00 0.223E-02 -.169E-04 0.919E-03
-.165E+02 0.206E+02 -.118E+02 0.201E+02 -.223E+02 0.148E+02 -.366E+01 0.171E+01 -.305E+01 0.261E-02 0.175E-02 0.307E-02
0.459E+01 0.898E+01 0.317E+01 -.457E+01 -.889E+01 -.305E+01 0.285E-01 -.165E-01 0.363E-02 -.142E-02 0.279E-02 0.671E-03
0.867E+01 0.107E+02 0.479E+01 -.134E+02 -.122E+02 -.576E+01 0.473E+01 0.146E+01 0.989E+00 0.522E-03 0.240E-02 0.336E-02
0.436E+01 0.110E+02 0.217E+01 -.428E+01 -.111E+02 -.242E+01 -.128E+00 0.226E+00 0.274E+00 0.527E-03 -.497E-03 0.107E-02
0.247E+01 0.214E+01 -.457E+01 -.414E+01 -.657E+01 0.573E+01 0.172E+01 0.455E+01 -.122E+01 -.204E-03 0.982E-03 0.313E-02
0.104E+02 0.729E+01 -.252E+01 -.127E+02 -.114E+02 0.450E+01 0.233E+01 0.402E+01 -.195E+01 0.151E-03 0.285E-03 0.196E-02
-.106E+01 -.364E+01 -.327E+00 0.106E+01 0.362E+01 0.318E+00 0.163E-02 0.676E-02 0.100E-01 0.771E-03 0.617E-04 -.816E-04
0.389E+01 -.788E+01 -.219E+01 -.375E+01 0.764E+01 0.189E+01 0.404E-01 -.305E-01 -.728E-01 -.622E-04 0.850E-03 -.303E-04
-.106E+02 -.306E+02 0.704E+01 0.123E+02 0.350E+02 -.831E+01 -.173E+01 -.446E+01 0.134E+01 -.122E-03 0.965E-03 0.293E-02
-.298E+02 -.705E+00 -.154E+01 0.346E+02 0.216E+01 0.247E+01 -.472E+01 -.143E+01 -.957E+00 -.280E-05 0.191E-02 0.327E-02
-.504E+02 -.123E+02 -.429E+02 0.540E+02 0.140E+02 0.458E+02 -.338E+01 -.239E+01 -.258E+01 -.713E-02 -.407E-02 -.916E-02
0.140E+02 0.746E+01 0.109E+02 -.177E+02 -.582E+01 -.138E+02 0.364E+01 -.169E+01 0.295E+01 0.316E-02 0.263E-02 0.334E-02
-.848E+01 -.240E+02 0.119E+02 0.109E+02 0.280E+02 -.140E+02 -.236E+01 -.403E+01 0.200E+01 0.105E-03 0.290E-03 0.144E-02
0.590E+01 0.109E+01 0.145E+01 -.536E+01 -.770E+00 -.138E+01 0.627E-01 0.377E-01 0.599E-01 -.951E-03 0.128E-02 -.693E-03
0.261E+01 -.104E+02 0.577E+00 -.306E+01 0.100E+02 -.425E+00 -.558E-01 -.229E-01 0.477E-01 -.548E-03 0.160E-02 -.560E-03
-.547E+01 -.300E+02 0.112E+02 0.738E+01 0.341E+02 -.134E+02 -.185E+01 -.408E+01 0.223E+01 -.675E-03 -.655E-03 0.301E-02
0.196E+01 0.775E+01 0.201E+01 -.191E+01 -.720E+01 -.174E+01 0.970E-02 -.132E-01 -.116E-01 0.155E-02 -.211E-03 0.782E-03
-.799E+00 -.263E+01 -.486E+00 0.107E+01 0.272E+01 0.682E+00 0.834E-02 0.162E-01 0.102E-03 -.816E-03 -.227E-02 0.960E-03
0.461E+01 0.142E+03 -.342E+02 -.681E+01 -.147E+03 0.349E+02 0.176E+01 0.445E+01 -.656E+00 0.973E-02 0.520E-02 0.984E-02
0.385E+02 0.242E+02 -.132E+02 -.404E+02 -.250E+02 0.134E+02 0.406E+01 0.173E+01 -.387E+00 0.324E-02 0.140E-01 -.731E-02
-.329E+01 -.477E+02 -.195E+01 0.435E+01 0.501E+02 0.205E+01 -.256E+01 -.409E+01 -.236E-02 -.144E-01 0.102E-01 -.993E-02
0.401E+02 0.240E+02 0.578E+02 -.406E+02 -.238E+02 -.590E+02 0.419E+00 -.200E+00 0.124E+01 0.183E-02 0.281E-03 -.526E-02
0.227E+02 0.194E+02 -.181E+02 -.300E+02 -.132E+02 0.327E+02 0.718E+01 -.595E+01 -.147E+02 -.522E-02 0.119E-01 -.436E-02
-.970E+02 -.173E+03 0.121E+02 0.107E+03 0.198E+03 -.139E+02 -.994E+01 -.249E+02 0.176E+01 0.450E-02 0.433E-02 0.105E-01
0.247E+02 0.302E+01 -.885E+01 -.250E+02 -.400E+01 0.782E+01 0.609E+00 0.124E+01 0.151E+01 0.234E-02 0.141E-01 0.910E-02
-.561E+02 0.147E+03 -.772E+02 0.515E+02 -.155E+03 0.742E+02 0.488E+01 0.871E+01 0.338E+01 0.201E-02 0.785E-02 -.137E-01
-.161E+02 0.142E+02 -.100E+01 0.313E+02 -.204E+02 0.509E+01 -.154E+02 0.626E+01 -.414E+01 0.436E-03 0.550E-02 0.983E-02
-.138E+02 0.827E+01 -.738E+01 0.152E+02 -.821E+01 0.768E+01 -.223E+01 -.245E+00 -.622E+00 0.215E-02 0.820E-02 0.141E-02
0.198E+02 -.111E+02 0.104E+02 -.195E+02 0.113E+02 -.108E+02 -.428E+00 -.301E+00 0.637E+00 0.104E-02 0.993E-02 0.156E-01
0.428E+01 0.736E+01 0.754E+01 -.432E+01 -.720E+01 -.776E+01 0.786E-01 -.236E+00 0.332E+00 -.837E-02 -.568E-02 0.263E-02
-----------------------------------------------------------------------------------------------
0.104E+02 0.136E+02 0.103E+02 -.480E-13 0.249E-13 -.107E-13 -.105E+02 -.137E+02 -.104E+02 0.441E-01 0.315E-01 0.468E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.73600 7.41664 7.85737 -0.607394 0.399803 -0.518516
-9.06781 -0.22524 24.22334 -0.094741 -0.293081 -0.453741
3.39297 4.91132 3.56383 -0.032645 -0.046941 0.037245
2.44117 13.29768 3.62265 0.001901 0.030394 -0.188655
1.00795 9.51025 8.48080 -0.300906 -0.020445 -0.318811
2.49861 0.75892 9.72497 -0.269794 0.469358 0.078753
7.19810 4.81561 12.39756 0.027209 0.036579 -0.180764
2.35297 14.04563 1.90456 0.050144 -0.110284 0.152220
11.16000 3.71609 3.70689 0.590324 -0.048430 -0.027200
5.46430 15.44228 0.67875 0.384728 1.005560 -0.122100
5.60803 14.39013 4.78546 -0.060220 -0.009474 -0.019628
-0.29891 15.48257 7.39186 0.045801 0.068993 0.123617
6.49278 1.62732 4.04983 0.017187 0.021432 0.018936
2.42558 13.61519 2.74672 -0.052838 0.104130 0.025517
6.43928 5.08391 1.49971 0.058312 0.113659 -0.063333
12.39032 5.84632 1.77910 -0.032349 -0.061301 0.026680
7.08747 9.24585 14.65329 0.000048 -0.011137 0.000305
0.96943 4.76106 6.30679 0.178087 -0.270953 -0.374906
6.70093 5.76448 1.30411 -0.047589 -0.038559 0.073237
7.19737 1.84316 4.19650 0.082533 0.027506 -0.022100
9.23966 6.38827 9.34272 0.245832 -0.756217 0.281224
5.06140 14.64584 4.33586 0.004985 -0.050070 0.027573
12.73728 6.44172 1.48590 0.030471 0.062758 -0.026737
14.35421 3.19734 -0.28812 0.598476 0.359713 0.132771
1.85563 4.74485 13.97332 -0.502433 -0.374707 0.198581
3.67282 5.52538 3.23018 0.050204 0.049279 -0.041685
5.62595 12.01244 7.86822 0.066214 0.534723 0.258856
13.65202 9.34513 6.02653 0.276463 0.104728 0.196585
5.82721 1.40890 0.59938 -0.433083 -0.999033 -0.007016
12.68779 -12.34137 -19.63838 2.117856 0.917711 -0.191613
0.23352 18.85076 40.17827 -1.508868 -1.651889 0.087611
49.51970 -43.58587 28.50963 -0.084992 0.040331 -0.044141
1.95377 1.31478 10.58144 -0.150204 0.212545 0.000825
6.25340 2.50996 0.50206 -0.009943 -0.065390 0.005851
3.74428 2.63949 4.88783 0.313056 0.284905 0.489598
8.45959 5.80098 8.76095 0.217723 0.239273 0.386534
12.24427 3.35341 3.92180 -0.236403 0.039805 -0.040996
36.53883 2.74371 -8.23905 -0.859686 -0.176910 -0.323408
15.79024 3.84020 17.82848 -0.103718 -0.055913 0.246589
-47.03172 56.78970 -12.28808 0.030252 -0.082452 0.116241
-----------------------------------------------------------------------------------
total drift: 0.018722 0.000454 -0.001999
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3551776539 eV
energy without entropy= -89.7981222055 energy(sigma->0) = -90.16949250
d Force =-0.8110906E-01[-0.825E-01,-0.797E-01] d Energy =-0.8120242E-01 0.934E-04
d Force = 0.1854963E+01[ 0.183E+01, 0.188E+01] d Ewald = 0.1854904E+01 0.596E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.881E+00 g(Stress)= 0.000E+00
retain information from N= 13 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 73.8267
eigenvalue spectrum of G is527.3170382.8710 21.7139 8.1963 8.1963 5.6993 2.0059 1.3162 1.3162 0.8408
0.1266 0.1003 0.0469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.5105735E+00 (-0.5128378E+01)
number of electron 97.9999996 magnetization
augmentation part 8.7292357 magnetization
free energy = -0.898446097225E+02 energy without entropy= -0.892908522789E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 2) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.4569725E+01 (-0.1327039E+01)
number of electron 98.0000000 magnetization
augmentation part 9.3068661 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1262
0.1262
free energy = -0.944143343636E+02 energy without entropy= -0.940131017499E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 3) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.9407134E+00 (-0.1127055E+01)
number of electron 98.0000006 magnetization
augmentation part 8.0619124 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0944
0.1523 0.0364
free energy = -0.934736209635E+02 energy without entropy= -0.934383015331E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 4) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2833725E+01 (-0.2036381E+00)
number of electron 98.0000008 magnetization
augmentation part 8.8273590 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0996
0.1841 0.0769 0.0377
free energy = -0.906398961549E+02 energy without entropy= -0.903291488868E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 5) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.5189642E+00 (-0.1945712E+00)
number of electron 97.9999979 magnetization
augmentation part 8.5646854 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1021
0.2344 0.1099 0.0411 0.0232
free energy = -0.911588603518E+02 energy without entropy= -0.910114177463E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 6) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1144442E+01 (-0.1767941E+00)
number of electron 98.0000004 magnetization
augmentation part 8.9422635 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0903
0.1815 0.1481 0.0621 0.0373 0.0225
free energy = -0.900144185725E+02 energy without entropy= -0.895332761431E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 7) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1745427E-01 (-0.6281421E-01)
number of electron 97.9999995 magnetization
augmentation part 8.7407642 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0938
0.1951 0.1951 0.0830 0.0406 0.0282 0.0210
free energy = -0.899969643070E+02 energy without entropy= -0.894916600956E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 8) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.3279699E-01 (-0.4368721E-01)
number of electron 98.0000004 magnetization
augmentation part 8.7734708 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1032
0.2520 0.2520 0.0906 0.0443 0.0385 0.0213 0.0241
free energy = -0.899641673136E+02 energy without entropy= -0.894542062246E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 9) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.5071169E-01 (-0.5007984E-01)
number of electron 97.9999992 magnetization
augmentation part 8.8340358 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1070
0.2934 0.2934 0.0946 0.0581 0.0402 0.0341 0.0232 0.0193
free energy = -0.899134556191E+02 energy without entropy= -0.894340265486E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 10) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.1524362E-01 (-0.4860515E-01)
number of electron 98.0000002 magnetization
augmentation part 8.7236897 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1285
0.3853 0.3853 0.1506 0.0844 0.0485 0.0377 0.0248 0.0213 0.0182
free energy = -0.899286992356E+02 energy without entropy= -0.893566862926E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 11) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.2627913E-01 (-0.6482975E-01)
number of electron 97.9999995 magnetization
augmentation part 8.7836978 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1290
0.3875 0.3875 0.2188 0.0869 0.0638 0.0434 0.0377 0.0248 0.0215 0.0181
free energy = -0.899549783651E+02 energy without entropy= -0.893977277405E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 12) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.4342794E-01 (-0.4116862E-01)
number of electron 97.9999995 magnetization
augmentation part 8.7299210 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1535
0.6401 0.3199 0.3199 0.1303 0.0852 0.0514 0.0389 0.0389 0.0247 0.0215
0.0181
free energy = -0.899115504271E+02 energy without entropy= -0.893619080296E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 13) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.4596142E-01 (-0.2116549E-01)
number of electron 97.9999996 magnetization
augmentation part 8.7781076 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1543
0.6862 0.3293 0.3293 0.1383 0.0964 0.0786 0.0512 0.0389 0.0389 0.0247
0.0215 0.0181
free energy = -0.898655890042E+02 energy without entropy= -0.892859349050E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 14) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2056899E-02 (-0.5677888E-02)
number of electron 97.9999997 magnetization
augmentation part 8.7916410 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1587
0.6616 0.3392 0.3392 0.2643 0.1304 0.0837 0.0515 0.0508 0.0389 0.0389
0.0247 0.0215 0.0181
free energy = -0.898676459027E+02 energy without entropy= -0.893034220399E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 15) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.3571346E-02 (-0.2993604E-02)
number of electron 97.9999998 magnetization
augmentation part 8.7826356 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1881
0.7341 0.7341 0.3157 0.3157 0.1341 0.0869 0.0777 0.0513 0.0391 0.0391
0.0419 0.0247 0.0215 0.0181
free energy = -0.898712172492E+02 energy without entropy= -0.892949055573E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 16) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2791251E-02 (-0.2180055E-02)
number of electron 97.9999998 magnetization
augmentation part 8.7872866 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2305
1.0687 1.0687 0.3126 0.3126 0.1733 0.1314 0.0853 0.0711 0.0512 0.0181
0.0215 0.0247 0.0391 0.0391 0.0408
free energy = -0.898684259984E+02 energy without entropy= -0.892799399865E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 17) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.3716282E-02 (-0.2565415E-02)
number of electron 97.9999997 magnetization
augmentation part 8.7805335 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2442
1.4530 1.0430 0.3152 0.3152 0.2065 0.1331 0.0854 0.0730 0.0181 0.0215
0.0247 0.0515 0.0476 0.0390 0.0390 0.0415
free energy = -0.898721422801E+02 energy without entropy= -0.892894322555E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 18) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.5475896E-02 (-0.2455298E-02)
number of electron 97.9999998 magnetization
augmentation part 8.7492765 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2622
1.8994 0.9462 0.3181 0.3181 0.2816 0.1380 0.1207 0.0850 0.0725 0.0181
0.0215 0.0247 0.0510 0.0391 0.0391 0.0448 0.0403
free energy = -0.898666663845E+02 energy without entropy= -0.892763393860E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 19) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1284093E-02 (-0.4953895E-03)
number of electron 97.9999997 magnetization
augmentation part 8.7590572 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2644
2.0527 0.9366 0.3177 0.3177 0.3255 0.1372 0.1372 0.0992 0.0864 0.0715
0.0181 0.0215 0.0247 0.0511 0.0391 0.0391 0.0406 0.0430
free energy = -0.898679504774E+02 energy without entropy= -0.892764537501E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 20) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.3302996E-03 (-0.5164362E-03)
number of electron 97.9999997 magnetization
augmentation part 8.7627227 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2694
2.1882 0.9227 0.3618 0.3148 0.3148 0.2263 0.1616 0.1277 0.0848 0.0730
0.0657 0.0181 0.0215 0.0247 0.0511 0.0391 0.0391 0.0405 0.0435
free energy = -0.898676201778E+02 energy without entropy= -0.892782405280E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 21) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1697289E-03 (-0.5358309E-03)
number of electron 97.9999997 magnetization
augmentation part 8.7717506 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2729
2.2752 0.9164 0.3807 0.3807 0.3120 0.3120 0.1649 0.1306 0.0914 0.0852
0.0725 0.0181 0.0215 0.0247 0.0592 0.0512 0.0391 0.0391 0.0433 0.0405
free energy = -0.898677899067E+02 energy without entropy= -0.892786101567E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 22) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.3337711E-03 (-0.2364819E-03)
number of electron 97.9999997 magnetization
augmentation part 8.7711173 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2806
2.3556 0.8746 0.5906 0.4251 0.3121 0.3121 0.1794 0.1427 0.1267 0.0833
0.0833 0.0718 0.0181 0.0215 0.0247 0.0579 0.0512 0.0391 0.0391 0.0405
0.0434
free energy = -0.898674561356E+02 energy without entropy= -0.892802044438E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 23) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1809359E-03 (-0.2331710E-03)
number of electron 97.9999997 magnetization
augmentation part 8.7790152 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2768
2.3687 0.8637 0.6165 0.4363 0.3121 0.3121 0.2107 0.1459 0.1404 0.1123
0.0849 0.0784 0.0718 0.0181 0.0215 0.0247 0.0574 0.0512 0.0391 0.0391
0.0405 0.0434
free energy = -0.898672751997E+02 energy without entropy= -0.892826942875E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 24) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.8747084E-04 (-0.3316864E-04)
number of electron 97.9999997 magnetization
augmentation part 8.7772662 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2933
2.4050 0.7453 0.7424 0.7424 0.3931 0.3125 0.3125 0.1736 0.1465 0.1251
0.0847 0.0847 0.0731 0.0704 0.0181 0.0215 0.0247 0.0576 0.0512 0.0391
0.0391 0.0405 0.0434
free energy = -0.898673626705E+02 energy without entropy= -0.892803918100E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 25) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) :-0.1660611E-04 (-0.3213572E-04)
number of electron 97.9999997 magnetization
augmentation part 8.7715681 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3156
2.4456 1.0627 1.0627 0.4957 0.4957 0.3125 0.3125 0.2959 0.1734 0.1437
0.1250 0.0846 0.0846 0.0728 0.0708 0.0181 0.0215 0.0247 0.0575 0.0512
0.0391 0.0391 0.0434 0.0405
free energy = -0.898673792766E+02 energy without entropy= -0.892800945698E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 26) ---------------------------------------
eigenvalue-minimisations : 90
total energy-change (2. order) :-0.2976235E-05 (-0.6966715E-05)
number of electron 97.9999997 magnetization
augmentation part 8.7715681 magnetization
free energy = -0.898673822529E+02 energy without entropy= -0.892805432239E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201 0.7089 0.6991
(the norm of the test charge is 1.0000)
1-112.0947 2 -79.7636 3 -41.2627 4 -42.2808 5 -41.3840
6 -42.7229 7 -41.5389 8 -42.2474 9 -42.6730 10 -45.6239
11 -41.4512 12 -41.3077 13 -41.5533 14 -42.3748 15 -40.7221
16 -41.2014 17 -41.1712 18 -41.3369 19 -40.7015 20 -41.5179
21 -42.5404 22 -41.4534 23 -41.1998 24 -41.5719 25 -41.6590
26 -41.2500 27 -41.5930 28 -41.2763 29 -74.9973 30 -74.8807
31 -74.9218 32 -74.7184 33 -61.8571 34 -59.9033 35 -62.5805
36 -59.5962 37 -61.8078 38 -62.7255 39 -62.7536 40 -62.5054
E-fermi : -5.5027 XC(G=0): -2.4667 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.6302 2.00000
2 -26.5909 2.00000
3 -26.4953 2.00000
4 -26.4209 2.00000
5 -26.3127 2.00000
6 -23.5787 2.00000
7 -20.4201 2.00000
8 -17.1376 2.00000
9 -17.1360 2.00000
10 -16.8759 2.00000
11 -16.2292 2.00000
12 -16.0693 2.00000
13 -15.7624 2.00000
14 -15.7457 2.00000
15 -14.0704 2.00000
16 -13.9731 2.00000
17 -13.9644 2.00000
18 -13.7988 2.00000
19 -12.0208 2.00000
20 -10.7041 2.00000
21 -10.5640 2.00000
22 -10.0117 2.00000
23 -9.9255 2.00000
24 -9.9015 2.00000
25 -9.5117 2.00000
26 -9.3656 2.00000
27 -9.1978 2.00000
28 -7.7911 2.00000
29 -7.7031 2.00000
30 -7.5973 2.00000
31 -7.4231 2.00000
32 -6.0423 2.00091
33 -6.0161 2.00171
34 -5.9367 2.00890
35 -5.7872 2.06184
36 -5.7854 2.06253
37 -5.7296 2.06807
38 -5.6988 2.04595
39 -5.6893 2.03335
40 -5.6541 1.95627
41 -5.6312 1.87643
42 -5.5790 1.59651
43 -5.5749 1.56912
44 -5.5663 1.50914
45 -5.5443 1.34331
46 -5.5212 1.15573
47 -5.5130 1.08692
48 -5.5096 1.05837
49 -5.4951 0.93516
50 -5.4852 0.85203
51 -5.4761 0.77718
52 -5.4705 0.73086
53 -5.4600 0.64734
54 -5.4560 0.61644
55 -5.4554 0.61186
56 -5.4357 0.46639
57 -5.4257 0.39862
58 -5.4111 0.30775
59 -5.3954 0.22108
60 -5.3877 0.18312
61 -5.3750 0.12677
62 -5.3338 -0.00111
63 -5.3018 -0.05124
64 -5.2726 -0.06905
65 -5.2715 -0.06932
66 -5.1902 -0.04958
67 -5.1845 -0.04694
68 -5.1222 -0.02164
69 -4.9569 -0.00078
70 -4.7712 -0.00000
71 -4.7283 -0.00000
72 -3.4064 -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
-25.940 -0.020 0.083 -0.078 -0.003 8.060 0.010 -0.040
-0.020 -25.897 -0.049 -0.067 0.080 0.010 8.039 0.023
0.083 -0.049 -25.949 -0.006 0.064 -0.040 0.023 8.064
-0.078 -0.067 -0.006 -26.004 -0.010 0.037 0.032 0.003
-0.003 0.080 0.064 -0.010 -25.934 0.001 -0.038 -0.031
8.060 0.010 -0.040 0.037 0.001 2.195 -0.002 0.015
0.010 8.039 0.023 0.032 -0.038 -0.002 2.203 -0.008
-0.040 0.023 8.064 0.003 -0.031 0.015 -0.008 2.193
0.037 0.032 0.003 8.090 0.005 -0.015 -0.013 -0.001
0.001 -0.038 -0.031 0.005 8.057 0.000 0.015 0.011
-0.004 -0.004 -0.001 0.001 -0.003 0.013 0.015 0.001
0.014 0.016 0.002 0.000 0.011 -0.024 -0.027 -0.002
-0.002 -0.002 -0.001 -0.000 -0.001 0.007 0.008 0.006
-0.000 0.001 -0.002 -0.002 -0.000 -0.002 -0.011 0.006
0.001 -0.000 0.001 -0.002 -0.002 -0.011 -0.002 -0.003
-0.003 -0.003 -0.001 -0.000 -0.001 0.011 0.013 0.010
-0.000 0.001 -0.004 -0.004 -0.000 -0.003 -0.018 0.010
0.002 -0.000 0.002 -0.003 -0.004 -0.018 -0.003 -0.005
total augmentation occupancy for first ion, spin component: 1
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0.002 2.003 0.001 -0.001 0.001 0.008 0.013 0.002 -0.005 0.008 -0.012 -0.014 0.084 -0.028 -0.027 -0.042
0.000 0.001 2.001 0.000 0.000 0.004 0.002 0.005 -0.000 0.002 -0.002 -0.002 0.017 -0.007 -0.021 -0.007
-0.001 -0.001 0.000 2.002 -0.000 -0.004 -0.005 -0.000 0.005 -0.001 0.004 0.001 -0.028 0.023 0.013 0.013
0.001 0.001 0.000 -0.000 2.002 0.005 0.008 0.002 -0.001 0.009 -0.007 -0.010 0.049 -0.037 -0.017 -0.023
0.011 0.008 0.004 -0.004 0.005 0.026 0.016 0.013 -0.012 0.012 -0.032 -0.009 0.195 -0.057 -0.157 -0.053
0.008 0.013 0.002 -0.005 0.008 0.016 0.035 0.002 -0.012 0.024 -0.041 -0.011 0.246 -0.206 -0.057 -0.068
0.004 0.002 0.005 -0.000 0.002 0.013 0.002 0.015 0.001 0.013 -0.013 -0.004 0.129 0.047 -0.064 -0.030
-0.004 -0.005 -0.000 0.005 -0.001 -0.012 -0.012 0.001 0.012 0.002 0.031 0.005 -0.059 0.086 0.087 0.022
0.005 0.008 0.002 -0.001 0.009 0.012 0.024 0.013 0.002 0.034 -0.026 -0.009 0.264 -0.084 -0.005 -0.065
-0.011 -0.012 -0.002 0.004 -0.007 -0.032 -0.041 -0.013 0.031 -0.026 2.003 0.016 -0.192 0.135 0.133 0.148
-0.012 -0.014 -0.002 0.001 -0.010 -0.009 -0.011 -0.004 0.005 -0.009 0.016 0.005 -0.101 0.053 0.042 0.031
0.073 0.084 0.017 -0.028 0.049 0.195 0.246 0.129 -0.059 0.264 -0.192 -0.101 2.597 -0.973 -0.789 -0.660
-0.026 -0.028 -0.007 0.023 -0.037 -0.057 -0.206 0.047 0.086 -0.084 0.135 0.053 -0.973 1.461 0.191 0.279
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-0.036 -0.042 -0.007 0.013 -0.023 -0.053 -0.068 -0.030 0.022 -0.065 0.148 0.031 -0.660 0.279 0.213 0.192
0.012 0.010 0.005 -0.011 0.018 0.026 0.045 -0.001 -0.024 0.020 -0.088 -0.018 0.277 -0.275 -0.123 -0.095
-0.000 0.012 0.010 -0.005 0.009 0.034 0.025 0.009 -0.023 0.007 -0.078 -0.014 0.212 -0.123 -0.216 -0.074
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald -62.70313 -402.63672 226.05740 8.05532 -145.68244 233.17414
Hartree 1356.27217 829.56476 1673.21775 -41.06210 -71.44507 161.16160
E(xc) -347.58306 -346.63047 -347.86568 0.27983 -0.74146 0.40486
Local -2378.12532 -1471.10068 -2983.71833 67.36184 210.91774 -390.16305
n-local -11.07985 -2.14105 -3.17093 -3.60013 -4.49863 0.76831
augment 189.86024 188.67863 189.53061 0.05111 0.44899 -0.49797
Kinetic 1220.80271 1178.32956 1219.07078 -33.03469 10.74964 -6.77636
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.4483662 -13.8281128 -14.7705484 -1.9488162 -0.2512373 -1.9284654
in kB -9.7072322 -6.5644708 -7.0118631 -0.9251405 -0.1192672 -0.9154796
external PRESSURE = -7.7611887 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.694E+02 -.249E+03 0.931E+02 -.704E+02 0.254E+03 -.949E+02 0.389E+00 -.452E+01 0.126E+01 0.832E-02 -.133E-01 0.228E-01
-.218E+02 0.475E+02 -.106E+02 0.224E+02 -.470E+02 0.118E+02 -.632E+00 -.749E+00 -.162E+01 0.430E-02 0.970E-02 0.127E-01
0.867E+01 0.122E+01 -.615E+01 -.104E+02 -.498E+01 0.820E+01 0.182E+01 0.395E+01 -.215E+01 -.253E-03 0.295E-02 -.336E-02
0.417E+01 0.153E+02 -.151E+02 -.413E+01 -.159E+02 0.167E+02 -.602E-01 0.834E+00 -.212E+01 0.109E-02 -.526E-02 0.171E-01
0.182E+01 -.253E+01 -.232E+01 -.207E+01 0.251E+01 0.206E+01 -.139E-01 0.263E-02 -.262E-01 -.117E-02 0.425E-03 0.110E-02
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0.477E+01 0.142E+03 -.344E+02 -.689E+01 -.147E+03 0.351E+02 0.172E+01 0.445E+01 -.759E+00 0.883E-02 0.175E-01 -.308E-01
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0.743E-01 -.466E+02 -.208E+01 0.728E+00 0.489E+02 0.221E+01 -.184E+01 -.375E+01 -.110E+00 -.303E-02 -.109E-01 0.129E-01
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0.250E+02 0.315E+01 -.902E+01 -.254E+02 -.410E+01 0.802E+01 0.673E+00 0.123E+01 0.148E+01 0.919E-02 0.815E-02 0.124E-01
-.567E+02 0.148E+03 -.774E+02 0.521E+02 -.156E+03 0.744E+02 0.488E+01 0.875E+01 0.338E+01 -.582E-03 -.446E-02 0.292E-02
-.147E+02 0.137E+02 -.835E+00 0.293E+02 -.197E+02 0.479E+01 -.154E+02 0.623E+01 -.411E+01 -.448E-02 -.155E-02 0.712E-02
-.137E+02 0.882E+01 -.741E+01 0.150E+02 -.878E+01 0.771E+01 -.221E+01 -.189E+00 -.663E+00 0.566E-02 -.187E-01 0.264E-01
0.195E+02 -.112E+02 0.104E+02 -.192E+02 0.114E+02 -.108E+02 -.429E+00 -.276E+00 0.694E+00 -.563E-02 0.133E-01 -.925E-02
0.423E+01 0.735E+01 0.749E+01 -.425E+01 -.718E+01 -.773E+01 0.815E-01 -.264E+00 0.365E+00 -.200E-01 -.395E-02 0.293E-03
-----------------------------------------------------------------------------------------------
0.107E+02 0.133E+02 0.104E+02 -.320E-13 0.178E-14 -.622E-14 -.107E+02 -.133E+02 -.104E+02 0.684E-01 0.293E-01 0.217E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.73600 7.41664 7.85737 -0.640158 0.464268 -0.557816
-9.06615 -0.22471 24.25974 -0.093959 -0.275743 -0.418731
3.39130 4.90820 3.56522 0.077098 0.191578 -0.093263
2.44686 13.27864 3.64880 -0.022609 0.208243 -0.571941
1.03357 9.51359 8.50797 -0.261131 -0.018176 -0.278200
2.50289 0.74787 9.72789 -0.258595 0.469795 0.059197
7.19649 4.81344 12.40207 0.026165 0.034511 -0.176184
2.35843 14.05670 1.86522 0.063571 -0.264059 0.535149
11.15559 3.71474 3.71077 1.150502 -0.229674 0.079646
5.46330 15.44093 0.68114 0.362759 0.944029 -0.110121
5.60835 14.39171 4.78497 -0.057909 -0.009384 -0.019020
-0.29564 15.47592 7.38405 0.044217 0.072914 0.124217
6.49010 1.62755 4.05119 0.191661 0.074288 0.055963
2.41750 13.63028 2.76094 -0.036786 0.081489 0.022596
6.44043 5.08878 1.49956 -0.046000 -0.157937 0.015273
12.38929 5.84670 1.77929 0.015582 0.020913 -0.013917
7.08747 9.24617 14.65236 0.000616 -0.011451 -0.000133
0.94635 4.78384 6.33044 0.151454 -0.253329 -0.348038
6.69982 5.76060 1.30461 0.057279 0.231847 -0.005755
7.20055 1.84458 4.19701 -0.087858 -0.025312 -0.057710
9.23280 6.39879 9.33566 0.273767 -0.749832 0.299883
5.06094 14.64579 4.33545 0.002986 -0.050640 0.025934
12.73833 6.44428 1.48525 -0.016841 -0.019705 0.013516
14.32288 3.18314 -0.34152 0.572108 0.345363 0.120470
1.86610 4.75370 13.96372 -0.489775 -0.366245 0.174724
3.67376 5.53051 3.22844 -0.060063 -0.191729 0.088562
5.62248 11.97922 7.85614 0.063071 0.485604 0.244117
13.62157 9.34114 5.99860 0.236034 0.111267 0.143660
5.82857 1.40519 0.60557 -0.387621 -0.883295 -0.017146
12.61248 -12.35789 -19.61854 1.657921 0.701573 -0.151491
0.28378 18.88589 40.19669 -1.045444 -1.464579 0.033665
49.51469 -43.58935 28.50078 -0.097723 0.037687 -0.061635
1.96217 1.31458 10.57912 -0.151616 0.242386 0.037720
6.25414 2.50639 0.50435 -0.027901 -0.118438 0.014870
3.76358 2.62455 4.87534 0.339233 0.285019 0.490535
8.45787 5.80324 8.75578 0.221389 0.169906 0.398206
12.26878 3.34659 3.92790 -0.783138 0.221591 -0.148312
36.56147 2.76515 -8.25516 -0.858144 -0.159835 -0.341537
15.78700 3.84935 17.83002 -0.116300 -0.052916 0.265657
-47.03273 56.79258 -12.29152 0.032157 -0.091992 0.127386
-----------------------------------------------------------------------------------
total drift: 0.004371 0.004259 0.006655
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.8673822529 eV
energy without entropy= -89.2805432239 energy(sigma->0) = -89.67176924
d Force =-0.4881804E+00[-0.475E+00,-0.501E+00] d Energy =-0.4877954E+00-0.385E-03
d Force = 0.8532086E+01[ 0.807E+01, 0.900E+01] d Ewald = 0.8524753E+01 0.733E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.784E+00 g(Stress)= 0.000E+00
retain information from N= 14 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 84.6922
eigenvalue spectrum of G is753.0388371.8165 22.9200 8.3916 8.3916 9.4879 5.8255 1.8120 1.8120 1.2996
0.6871 0.1675 0.0204 0.0204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.4405114E+00 (-0.5419468E+01)
number of electron 98.0000001 magnetization
augmentation part 8.7268463 magnetization
free energy = -0.894268678458E+02 energy without entropy= -0.888321042692E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 2) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.3572842E+01 (-0.9945568E+00)
number of electron 97.9999989 magnetization
augmentation part 9.4712718 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0893
0.0893
free energy = -0.929997101238E+02 energy without entropy= -0.926586749559E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 3) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1700378E+01 (-0.4127377E+00)
number of electron 98.0000021 magnetization
augmentation part 8.0601539 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0689
0.1111 0.0268
free energy = -0.912993319372E+02 energy without entropy= -0.911347800031E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 4) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1540470E+01 (-0.2555497E+00)
number of electron 98.0000007 magnetization
augmentation part 8.8676498 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0739
0.1320 0.0614 0.0281
free energy = -0.897588615022E+02 energy without entropy= -0.893491791165E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 5) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.3006397E+00 (-0.2889116E+00)
number of electron 97.9999983 magnetization
augmentation part 8.5906467 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0771
0.1744 0.0834 0.0316 0.0191
free energy = -0.900595012013E+02 energy without entropy= -0.896990101361E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 6) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.6255325E+00 (-0.1691217E+00)
number of electron 98.0000001 magnetization
augmentation part 8.8236330 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0816
0.1431 0.1431 0.0728 0.0293 0.0195
free energy = -0.894339687027E+02 energy without entropy= -0.888440376105E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 7) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.7905620E-01 (-0.3827517E-01)
number of electron 97.9999998 magnetization
augmentation part 8.7447798 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1127
0.2548 0.2548 0.0766 0.0418 0.0288 0.0192
free energy = -0.895130249036E+02 energy without entropy= -0.889149213975E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 8) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.5035390E-01 (-0.4514832E-01)
number of electron 98.0000006 magnetization
augmentation part 8.7537211 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1119
0.2888 0.2888 0.0792 0.0460 0.0193 0.0339 0.0278
free energy = -0.895633787990E+02 energy without entropy= -0.889881467887E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 9) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.2650487E-01 (-0.9594814E-01)
number of electron 97.9999992 magnetization
augmentation part 8.8051320 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1167
0.3173 0.3173 0.1144 0.0718 0.0429 0.0290 0.0192 0.0218
free energy = -0.895368739279E+02 energy without entropy= -0.889929060572E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 10) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.4099205E-01 (-0.3850391E-01)
number of electron 98.0000001 magnetization
augmentation part 8.7846951 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1243
0.4630 0.2091 0.2091 0.0757 0.0535 0.0395 0.0287 0.0192 0.0209
free energy = -0.894958818738E+02 energy without entropy= -0.888700820047E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 11) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1042892E-01 (-0.1038058E-01)
number of electron 98.0000000 magnetization
augmentation part 8.7845252 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1281
0.5152 0.2319 0.2319 0.0851 0.0670 0.0448 0.0360 0.0289 0.0192 0.0209
free energy = -0.894854529510E+02 energy without entropy= -0.888919907996E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 12) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1243263E-01 (-0.1002186E-01)
number of electron 97.9999998 magnetization
augmentation part 8.7686916 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1352
0.5700 0.2760 0.2760 0.1123 0.0738 0.0485 0.0393 0.0287 0.0192 0.0208
0.0230
free energy = -0.894978855813E+02 energy without entropy= -0.888843304096E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 13) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1248949E-01 (-0.1234655E-01)
number of electron 98.0000000 magnetization
augmentation part 8.7963044 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1406
0.6169 0.3130 0.3130 0.1353 0.0775 0.0575 0.0457 0.0385 0.0287 0.0192
0.0213 0.0203
free energy = -0.894853960923E+02 energy without entropy= -0.888845330354E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 14) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2544785E-02 (-0.5420449E-02)
number of electron 97.9999999 magnetization
augmentation part 8.7906498 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1428
0.5279 0.5279 0.2033 0.2033 0.0984 0.0726 0.0518 0.0439 0.0375 0.0287
0.0192 0.0212 0.0204
free energy = -0.894828513068E+02 energy without entropy= -0.888777053515E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 15) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.9033646E-03 (-0.2395965E-02)
number of electron 98.0000000 magnetization
augmentation part 8.7781476 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1684
0.7000 0.7000 0.2359 0.2359 0.1243 0.0789 0.0645 0.0492 0.0417 0.0376
0.0287 0.0192 0.0212 0.0203
free energy = -0.894837546714E+02 energy without entropy= -0.888844869075E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 16) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1011224E-02 (-0.1413738E-02)
number of electron 97.9999999 magnetization
augmentation part 8.7892370 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2091
1.0060 1.0060 0.2650 0.2650 0.1421 0.1013 0.0757 0.0579 0.0483 0.0414
0.0375 0.0287 0.0192 0.0212 0.0203
free energy = -0.894827434470E+02 energy without entropy= -0.888643019468E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 17) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.9700247E-03 (-0.1798551E-02)
number of electron 97.9999999 magnetization
augmentation part 8.7798216 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2442
1.6137 1.0375 0.2728 0.2728 0.1675 0.1207 0.0781 0.0717 0.0558 0.0486
0.0411 0.0376 0.0287 0.0192 0.0212 0.0203
free energy = -0.894837134717E+02 energy without entropy= -0.888678475346E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 18) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1644902E-02 (-0.1189549E-02)
number of electron 98.0000000 magnetization
augmentation part 8.7709163 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2490
1.8442 0.9881 0.2691 0.2691 0.2044 0.1334 0.1056 0.0766 0.0697 0.0552
0.0486 0.0411 0.0376 0.0287 0.0192 0.0212 0.0203
free energy = -0.894820685695E+02 energy without entropy= -0.888695889584E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 19) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.6903956E-03 (-0.3856735E-03)
number of electron 97.9999999 magnetization
augmentation part 8.7798054 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2526
1.9971 0.9770 0.3298 0.2540 0.2540 0.1520 0.1161 0.0776 0.0715 0.0557
0.0483 0.0448 0.0411 0.0376 0.0287 0.0192 0.0212 0.0203
free energy = -0.894827589650E+02 energy without entropy= -0.888684150351E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 20) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.8345800E-03 (-0.3381465E-03)
number of electron 98.0000000 magnetization
augmentation part 8.7685187 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2733
2.2348 0.9287 0.6261 0.2632 0.2632 0.1734 0.1324 0.1106 0.0772 0.0702
0.0555 0.0486 0.0287 0.0192 0.0212 0.0203 0.0376 0.0411 0.0399
free energy = -0.894819243850E+02 energy without entropy= -0.888643738935E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 21) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.4108014E-03 (-0.1819229E-03)
number of electron 98.0000000 magnetization
augmentation part 8.7765091 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2719
2.3036 0.8896 0.7374 0.2646 0.2646 0.1810 0.1405 0.1146 0.0828 0.0774
0.0700 0.0555 0.0486 0.0287 0.0192 0.0212 0.0203 0.0376 0.0412 0.0397
free energy = -0.894823351864E+02 energy without entropy= -0.888676073978E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 22) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.1648056E-03 (-0.1066751E-03)
number of electron 98.0000000 magnetization
augmentation part 8.7749737 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2885
2.3993 0.8741 0.8741 0.4243 0.2641 0.2641 0.1781 0.1337 0.1124 0.0762
0.0762 0.0696 0.0555 0.0287 0.0192 0.0212 0.0203 0.0486 0.0376 0.0412
0.0397
free energy = -0.894821703809E+02 energy without entropy= -0.888674114673E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 23) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.8823461E-04 (-0.1787218E-04)
number of electron 98.0000000 magnetization
augmentation part 8.7765265 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2873
2.4101 0.9008 0.9008 0.4863 0.2642 0.2642 0.1819 0.1333 0.1333 0.1117
0.0769 0.0744 0.0695 0.0555 0.0287 0.0192 0.0212 0.0203 0.0486 0.0376
0.0412 0.0397
free energy = -0.894822586155E+02 energy without entropy= -0.888687868811E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 24) ---------------------------------------
eigenvalue-minimisations : 90
total energy-change (2. order) : 0.1367161E-04 (-0.1465347E-04)
number of electron 98.0000000 magnetization
augmentation part 8.7757181 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3117
2.4693 1.0596 1.0596 0.6884 0.3315 0.2652 0.2652 0.1768 0.1340 0.1125
0.0780 0.0757 0.0725 0.0692 0.0555 0.0287 0.0192 0.0203 0.0212 0.0486
0.0376 0.0412 0.0397
free energy = -0.894822449439E+02 energy without entropy= -0.888673356774E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 25) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.3626135E-05 (-0.7222213E-05)
number of electron 98.0000000 magnetization
augmentation part 8.7757181 magnetization
free energy = -0.894822485700E+02 energy without entropy= -0.888675506986E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201 0.7089 0.6991
(the norm of the test charge is 1.0000)
1-112.1028 2 -79.7653 3 -41.3148 4 -42.1420 5 -41.3738
6 -42.7731 7 -41.5512 8 -42.1020 9 -42.5565 10 -45.5748
11 -41.4485 12 -41.3139 13 -41.5866 14 -42.1684 15 -40.6814
16 -41.2050 17 -41.1858 18 -41.3465 19 -40.6598 20 -41.5505
21 -42.6200 22 -41.4505 23 -41.2033 24 -41.5800 25 -41.6627
26 -41.2998 27 -41.5862 28 -41.2634 29 -74.9889 30 -74.8668
31 -74.9122 32 -74.7319 33 -61.8431 34 -59.8952 35 -62.5876
36 -59.5933 37 -61.8481 38 -62.7283 39 -62.7571 40 -62.5247
E-fermi : -5.5118 XC(G=0): -2.4684 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.6391 2.00000
2 -26.5979 2.00000
3 -26.5079 2.00000
4 -26.4289 2.00000
5 -26.3208 2.00000
6 -23.5641 2.00000
7 -20.4245 2.00000
8 -17.1432 2.00000
9 -17.1111 2.00000
10 -16.9156 2.00000
11 -16.1883 2.00000
12 -16.1253 2.00000
13 -15.7912 2.00000
14 -15.6623 2.00000
15 -14.0855 2.00000
16 -13.9829 2.00000
17 -13.9745 2.00000
18 -13.8038 2.00000
19 -11.7663 2.00000
20 -10.7117 2.00000
21 -10.5769 2.00000
22 -10.0533 2.00000
23 -9.9283 2.00000
24 -9.9114 2.00000
25 -9.4847 2.00000
26 -9.3557 2.00000
27 -9.1882 2.00000
28 -7.7999 2.00000
29 -7.7147 2.00000
30 -7.5961 2.00000
31 -7.4179 2.00000
32 -5.9925 2.00353
33 -5.9815 2.00444
34 -5.9246 2.01292
35 -5.7993 2.06064
36 -5.7707 2.06956
37 -5.7273 2.06286
38 -5.7008 2.03684
39 -5.6896 2.01899
40 -5.6532 1.92468
41 -5.6177 1.77188
42 -5.5879 1.59539
43 -5.5836 1.56674
44 -5.5744 1.50246
45 -5.5520 1.33315
46 -5.5286 1.14215
47 -5.5221 1.08678
48 -5.5190 1.06134
49 -5.5017 0.91469
50 -5.4946 0.85507
51 -5.4879 0.79936
52 -5.4803 0.73688
53 -5.4705 0.65858
54 -5.4664 0.62667
55 -5.4649 0.61539
56 -5.4480 0.48926
57 -5.4428 0.45282
58 -5.4305 0.37089
59 -5.4067 0.23249
60 -5.3970 0.18414
61 -5.3827 0.12143
62 -5.3436 0.00034
63 -5.3168 -0.04467
64 -5.2898 -0.06620
65 -5.2860 -0.06769
66 -5.2067 -0.05301
67 -5.1970 -0.04857
68 -5.1475 -0.02725
69 -5.0472 -0.00493
70 -4.7741 -0.00000
71 -4.7257 -0.00000
72 -3.4093 -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
-25.946 -0.022 0.083 -0.077 -0.003 8.063 0.011 -0.039
-0.022 -25.904 -0.049 -0.067 0.079 0.011 8.043 0.023
0.083 -0.049 -25.956 -0.007 0.064 -0.039 0.023 8.068
-0.077 -0.067 -0.007 -26.011 -0.011 0.037 0.032 0.004
-0.003 0.079 0.064 -0.011 -25.940 0.001 -0.038 -0.031
8.063 0.011 -0.039 0.037 0.001 2.194 -0.002 0.015
0.011 8.043 0.023 0.032 -0.038 -0.002 2.202 -0.008
-0.039 0.023 8.068 0.004 -0.031 0.015 -0.008 2.191
0.037 0.032 0.004 8.094 0.006 -0.015 -0.013 -0.001
0.001 -0.038 -0.031 0.006 8.060 0.000 0.015 0.011
-0.004 -0.004 -0.001 0.001 -0.003 0.013 0.015 0.001
0.014 0.016 0.002 0.000 0.011 -0.023 -0.027 -0.003
-0.002 -0.002 -0.001 -0.000 -0.001 0.007 0.008 0.006
-0.000 0.001 -0.002 -0.002 -0.000 -0.002 -0.011 0.006
0.001 -0.000 0.001 -0.002 -0.002 -0.011 -0.002 -0.003
-0.003 -0.003 -0.001 0.000 -0.001 0.012 0.013 0.010
0.000 0.002 -0.004 -0.004 -0.000 -0.003 -0.019 0.010
0.002 0.000 0.002 -0.003 -0.004 -0.018 -0.003 -0.005
total augmentation occupancy for first ion, spin component: 1
2.003 0.002 0.000 -0.001 0.001 0.011 0.008 0.004 -0.004 0.005 -0.011 -0.012 0.074 -0.026 -0.010 -0.037
0.002 2.003 0.001 -0.001 0.001 0.009 0.013 0.002 -0.005 0.008 -0.012 -0.014 0.084 -0.029 -0.027 -0.042
0.000 0.001 2.001 0.000 0.000 0.004 0.002 0.005 -0.000 0.002 -0.002 -0.003 0.018 -0.007 -0.021 -0.008
-0.001 -0.001 0.000 2.002 0.000 -0.004 -0.005 -0.000 0.005 -0.001 0.004 0.001 -0.028 0.023 0.013 0.012
0.001 0.001 0.000 0.000 2.002 0.005 0.008 0.002 -0.001 0.009 -0.007 -0.010 0.050 -0.037 -0.017 -0.024
0.011 0.009 0.004 -0.004 0.005 0.026 0.016 0.013 -0.012 0.012 -0.033 -0.009 0.196 -0.057 -0.158 -0.054
0.008 0.013 0.002 -0.005 0.008 0.016 0.035 0.002 -0.012 0.024 -0.041 -0.012 0.246 -0.206 -0.057 -0.068
0.004 0.002 0.005 -0.000 0.002 0.013 0.002 0.015 0.001 0.013 -0.014 -0.004 0.130 0.048 -0.064 -0.030
-0.004 -0.005 -0.000 0.005 -0.001 -0.012 -0.012 0.001 0.012 0.002 0.032 0.005 -0.059 0.087 0.088 0.022
0.005 0.008 0.002 -0.001 0.009 0.012 0.024 0.013 0.002 0.034 -0.026 -0.009 0.265 -0.083 -0.004 -0.065
-0.011 -0.012 -0.002 0.004 -0.007 -0.033 -0.041 -0.014 0.032 -0.026 2.003 0.016 -0.196 0.137 0.135 0.150
-0.012 -0.014 -0.003 0.001 -0.010 -0.009 -0.012 -0.004 0.005 -0.009 0.016 0.005 -0.101 0.053 0.042 0.031
0.074 0.084 0.018 -0.028 0.050 0.196 0.246 0.130 -0.059 0.265 -0.196 -0.101 2.601 -0.968 -0.789 -0.661
-0.026 -0.029 -0.007 0.023 -0.037 -0.057 -0.206 0.048 0.087 -0.083 0.137 0.053 -0.968 1.458 0.188 0.278
-0.010 -0.027 -0.021 0.013 -0.017 -0.158 -0.057 -0.064 0.088 -0.004 0.135 0.042 -0.789 0.188 1.132 0.215
-0.037 -0.042 -0.008 0.012 -0.024 -0.054 -0.068 -0.030 0.022 -0.065 0.150 0.031 -0.661 0.278 0.215 0.193
0.012 0.010 0.004 -0.011 0.018 0.026 0.046 -0.001 -0.024 0.020 -0.089 -0.018 0.276 -0.276 -0.125 -0.095
0.000 0.012 0.010 -0.005 0.008 0.034 0.025 0.009 -0.024 0.006 -0.079 -0.015 0.213 -0.124 -0.219 -0.075
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald -71.56969 -397.00869 224.79913 6.45378 -141.32548 233.48560
Hartree 1348.20952 834.72192 1672.12110 -41.95600 -68.26253 161.25117
E(xc) -347.56892 -346.57200 -347.83302 0.25977 -0.73312 0.40091
Local -2360.40441 -1482.17687 -2981.75517 70.28374 203.48635 -390.52532
n-local -10.76894 -2.15349 -3.22808 -3.55202 -4.57679 0.76098
augment 189.84504 188.70595 189.54957 0.05249 0.47100 -0.49942
Kinetic 1220.62039 1178.74351 1219.55931 -33.02945 10.92761 -6.86256
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.5291428 -13.6318110 -14.6792857 -1.4876944 -0.0129505 -1.9886343
in kB -9.2708592 -6.4712825 -6.9685389 -0.7062371 -0.0061479 -0.9440429
external PRESSURE = -7.5702269 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.700E+02 -.250E+03 0.933E+02 -.711E+02 0.255E+03 -.951E+02 0.377E+00 -.442E+01 0.120E+01 -.126E-01 0.163E-01 0.159E-02
-.220E+02 0.471E+02 -.972E+01 0.225E+02 -.467E+02 0.108E+02 -.646E+00 -.762E+00 -.147E+01 -.218E-02 0.510E-02 0.114E-02
0.862E+01 0.139E+01 -.626E+01 -.105E+02 -.543E+01 0.845E+01 0.185E+01 0.405E+01 -.219E+01 -.132E-02 -.172E-02 0.254E-03
0.404E+01 0.155E+02 -.148E+02 -.400E+01 -.160E+02 0.160E+02 -.872E-01 0.875E+00 -.207E+01 0.245E-02 0.164E-02 0.538E-02
0.201E+01 -.252E+01 -.222E+01 -.221E+01 0.250E+01 0.202E+01 -.845E-02 0.275E-02 -.206E-01 -.148E-02 -.329E-03 -.895E-03
-.113E+02 0.259E+02 0.272E+02 0.136E+02 -.282E+02 -.310E+02 -.247E+01 0.268E+01 0.375E+01 0.218E-02 -.591E-03 -.219E-02
-.302E+01 -.563E+01 -.349E+01 0.304E+01 0.563E+01 0.335E+01 0.106E-01 0.307E-01 -.271E-01 -.718E-03 -.103E-02 0.568E-03
0.741E+01 0.402E+01 0.149E+02 -.747E+01 -.362E+01 -.157E+02 0.115E+00 -.726E+00 0.162E+01 0.180E-02 0.437E-02 -.137E-02
0.312E+02 -.984E+01 0.800E+01 -.339E+02 0.108E+02 -.861E+01 0.409E+01 -.131E+01 0.747E+00 0.124E-01 -.488E-02 0.302E-02
0.190E+02 0.755E+02 -.921E+01 -.210E+02 -.809E+02 0.953E+01 0.249E+01 0.648E+01 -.441E+00 0.374E-03 0.276E-02 -.166E-02
-.166E+02 0.206E+02 -.120E+02 0.202E+02 -.223E+02 0.150E+02 -.367E+01 0.170E+01 -.305E+01 0.546E-06 0.187E-02 0.322E-02
0.457E+01 0.871E+01 0.288E+01 -.455E+01 -.863E+01 -.276E+01 0.270E-01 -.139E-01 0.493E-02 -.246E-03 0.288E-02 0.212E-02
0.848E+01 0.109E+02 0.468E+01 -.131E+02 -.123E+02 -.562E+01 0.471E+01 0.145E+01 0.964E+00 -.167E-02 -.108E-03 -.271E-03
0.531E+01 0.926E+01 0.233E+01 -.535E+01 -.911E+01 -.273E+01 0.267E-01 -.137E+00 0.435E+00 0.230E-02 0.290E-02 0.227E-02
0.256E+01 0.215E+01 -.461E+01 -.426E+01 -.666E+01 0.582E+01 0.174E+01 0.456E+01 -.126E+01 -.160E-02 -.596E-03 -.888E-03
0.103E+02 0.737E+01 -.251E+01 -.126E+02 -.113E+02 0.444E+01 0.233E+01 0.399E+01 -.194E+01 0.976E-03 -.410E-02 0.111E-02
-.107E+01 -.362E+01 -.353E+00 0.106E+01 0.360E+01 0.344E+00 0.211E-02 0.599E-02 0.965E-02 -.341E-04 -.132E-02 -.817E-03
0.362E+01 -.773E+01 -.205E+01 -.354E+01 0.752E+01 0.176E+01 0.303E-01 -.252E-01 -.714E-01 0.126E-03 -.227E-02 -.426E-03
-.106E+02 -.306E+02 0.717E+01 0.124E+02 0.351E+02 -.848E+01 -.175E+01 -.447E+01 0.137E+01 -.140E-02 -.800E-03 -.996E-03
-.299E+02 -.450E+00 -.141E+01 0.347E+02 0.188E+01 0.230E+01 -.470E+01 -.142E+01 -.926E+00 -.722E-03 -.800E-03 -.932E-03
-.509E+02 -.129E+02 -.435E+02 0.547E+02 0.148E+02 0.466E+02 -.341E+01 -.252E+01 -.262E+01 0.398E-02 0.855E-03 0.371E-02
0.140E+02 0.769E+01 0.107E+02 -.177E+02 -.607E+01 -.137E+02 0.366E+01 -.167E+01 0.295E+01 0.542E-03 0.256E-02 0.322E-02
-.854E+01 -.238E+02 0.119E+02 0.109E+02 0.278E+02 -.139E+02 -.235E+01 -.399E+01 0.199E+01 0.907E-03 -.376E-02 -.746E-04
0.557E+01 0.104E+01 0.525E+00 -.508E+01 -.744E+00 -.511E+00 0.534E-01 0.338E-01 0.521E-01 0.114E-02 0.129E-02 0.335E-03
0.272E+01 -.103E+02 0.199E+00 -.316E+01 0.100E+02 -.972E-01 -.534E-01 -.208E-01 0.428E-01 0.154E-02 -.325E-03 0.133E-02
-.537E+01 -.300E+02 0.111E+02 0.723E+01 0.341E+02 -.133E+02 -.183E+01 -.408E+01 0.220E+01 -.143E-02 -.236E-02 0.167E-03
0.206E+01 0.682E+01 0.199E+01 -.201E+01 -.635E+01 -.173E+01 0.104E-01 -.206E-01 -.134E-01 0.147E-03 0.554E-02 0.168E-02
-.108E+01 -.260E+01 -.702E+00 0.126E+01 0.271E+01 0.775E+00 -.193E-02 0.174E-01 -.119E-01 0.288E-02 -.268E-02 0.611E-02
0.512E+01 0.142E+03 -.345E+02 -.728E+01 -.148E+03 0.353E+02 0.171E+01 0.448E+01 -.814E+00 -.219E-02 0.110E-01 -.662E-02
0.294E+02 0.223E+02 -.127E+02 -.309E+02 -.229E+02 0.128E+02 0.284E+01 0.117E+01 -.271E+00 -.137E-02 -.401E-02 -.776E-02
0.296E+01 -.457E+02 -.208E+01 -.235E+01 0.479E+02 0.227E+01 -.132E+01 -.352E+01 -.177E+00 -.147E-01 -.999E-02 -.639E-02
0.397E+02 0.237E+02 0.559E+02 -.401E+02 -.235E+02 -.571E+02 0.334E+00 -.201E+00 0.111E+01 0.329E-02 0.987E-02 -.856E-02
0.245E+02 0.185E+02 -.171E+02 -.318E+02 -.120E+02 0.318E+02 0.708E+01 -.613E+01 -.145E+02 0.315E-02 -.197E-02 -.796E-02
-.967E+02 -.173E+03 0.132E+02 0.107E+03 0.198E+03 -.151E+02 -.989E+01 -.248E+02 0.193E+01 -.476E-02 0.423E-02 -.499E-02
0.253E+02 0.341E+01 -.919E+01 -.257E+02 -.437E+01 0.823E+01 0.748E+00 0.123E+01 0.145E+01 -.838E-02 0.188E-02 0.116E-02
-.572E+02 0.149E+03 -.773E+02 0.524E+02 -.157E+03 0.742E+02 0.480E+01 0.881E+01 0.333E+01 0.357E-02 -.511E-02 0.705E-02
-.140E+02 0.135E+02 -.499E+00 0.282E+02 -.194E+02 0.428E+01 -.153E+02 0.622E+01 -.399E+01 0.501E-02 -.312E-02 0.709E-02
-.136E+02 0.924E+01 -.775E+01 0.149E+02 -.924E+01 0.812E+01 -.223E+01 -.124E+00 -.759E+00 -.788E-02 -.126E-01 0.420E-02
0.201E+02 -.114E+02 0.104E+02 -.198E+02 0.115E+02 -.111E+02 -.308E+00 -.220E+00 0.102E+01 0.102E-04 0.130E-02 0.689E-02
0.413E+01 0.728E+01 0.748E+01 -.418E+01 -.708E+01 -.776E+01 0.889E-01 -.315E+00 0.425E+00 -.498E-02 0.515E-02 -.762E-03
-----------------------------------------------------------------------------------------------
0.110E+02 0.132E+02 0.100E+02 0.639E-13 -.293E-13 0.338E-13 -.109E+02 -.132E+02 -.100E+02 -.208E-01 0.170E-01 0.101E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.73600 7.41664 7.85737 -0.667224 0.491176 -0.585200
-9.06652 -0.23945 24.29733 -0.099551 -0.284271 -0.385582
3.39308 4.91247 3.56233 -0.011179 -0.000294 0.009906
2.45144 13.26553 3.66399 -0.047848 0.336665 -0.798719
1.07028 9.51741 8.54632 -0.206401 -0.014435 -0.222312
2.50417 0.74218 9.73235 -0.192507 0.411476 -0.054157
7.19418 4.81042 12.40913 0.024319 0.032207 -0.170425
2.36365 14.06349 1.83787 0.058792 -0.328839 0.749669
11.15257 3.71299 3.71745 1.453747 -0.325268 0.139732
5.46078 15.43559 0.68375 0.427416 1.115104 -0.121763
5.60871 14.39320 4.78428 -0.049544 -0.012373 -0.012991
-0.29369 15.47112 7.37802 0.044368 0.074342 0.123698
6.49216 1.62851 4.05237 0.074299 0.036306 0.030718
2.41077 13.64289 2.77404 -0.004802 0.018981 0.032879
6.43880 5.08642 1.50158 0.036195 0.054120 -0.047210
12.38895 5.84820 1.77892 0.009086 0.011110 -0.008846
7.08749 9.24639 14.65144 0.000533 -0.011609 -0.000304
0.91189 4.81056 6.34737 0.115728 -0.238748 -0.362345
6.70149 5.76353 1.30292 -0.025062 0.019683 0.056191
7.19938 1.84430 4.19605 0.034688 0.010019 -0.035586
9.22340 6.40660 9.32570 0.454292 -0.646814 0.437354
5.06057 14.64574 4.33527 -0.005245 -0.047049 0.019521
12.73877 6.44508 1.48530 -0.010591 -0.010440 0.008745
14.28448 3.16597 -0.41332 0.543763 0.333110 0.066080
1.87463 4.76237 13.94692 -0.486710 -0.361588 0.145677
3.67135 5.52987 3.22974 0.027109 0.006068 -0.018521
5.62007 11.95303 7.84907 0.060867 0.457198 0.240077
13.58042 9.33956 5.95591 0.178778 0.123897 0.066792
5.82942 1.40386 0.60894 -0.458208 -1.067092 -0.003360
12.54143 -12.37502 -19.59832 1.348026 0.557342 -0.127765
0.33246 18.91027 40.20319 -0.735279 -1.347204 0.003565
49.51445 -43.59195 28.49773 -0.100176 0.035497 -0.064568
1.97026 1.31764 10.57397 -0.218096 0.330741 0.157020
6.25485 2.50471 0.50559 -0.022957 -0.105055 0.015543
3.79296 2.60588 4.85882 0.384691 0.278605 0.486616
8.46041 5.80523 8.75213 0.066891 0.044096 0.281329
12.28386 3.34064 3.93320 -1.082888 0.316690 -0.202352
36.57497 2.79437 -8.28096 -0.879348 -0.139252 -0.381489
15.81033 3.86267 17.88142 -0.074696 -0.044215 0.384383
-47.03317 56.79201 -12.29081 0.034723 -0.109890 0.148001
-----------------------------------------------------------------------------------
total drift: 0.009244 0.001078 0.009838
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.4822485700 eV
energy without entropy= -88.8675506986 energy(sigma->0) = -89.27734928
d Force =-0.3861656E+00[-0.363E+00,-0.409E+00] d Energy =-0.3851337E+00-0.103E-02
d Force = 0.4502510E+01[ 0.413E+01, 0.488E+01] d Ewald = 0.4496791E+01 0.572E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.816E+00 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 89.0451
eigenvalue spectrum of G is759.7072317.7033206.4227 18.9015 9.1926 9.1926 4.4194 4.4194 1.6951 1.6951
1.2533 0.7348 0.1632 0.0991 0.0778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.1804121E+00 (-0.1733807E+01)
number of electron 98.0000012 magnetization
augmentation part 8.7543151 magnetization
free energy = -0.893018328038E+02 energy without entropy= -0.886844018808E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 2) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.1671236E+01 (-0.4209726E+00)
number of electron 98.0000009 magnetization
augmentation part 9.0928356 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0844
0.0844
free energy = -0.909730690471E+02 energy without entropy= -0.905268304170E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 3) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.1440944E+01 (-0.1993884E+00)
number of electron 98.0000013 magnetization
augmentation part 8.4972867 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0623
0.0957 0.0289
free energy = -0.895321254400E+02 energy without entropy= -0.890201933206E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 4) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1741505E+00 (-0.9201754E-01)
number of electron 98.0000012 magnetization
augmentation part 8.9341579 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0687
0.1150 0.0675 0.0236
free energy = -0.893579748977E+02 energy without entropy= -0.888947497459E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 5) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.2774176E-01 (-0.5575500E-01)
number of electron 98.0000010 magnetization
augmentation part 8.7029567 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0673
0.1311 0.0806 0.0381 0.0194
free energy = -0.893302331403E+02 energy without entropy= -0.886972095680E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 6) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.8300788E-02 (-0.3902105E-01)
number of electron 98.0000011 magnetization
augmentation part 8.7694887 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1019
0.2935 0.1103 0.0630 0.0241 0.0186
free energy = -0.893219323521E+02 energy without entropy= -0.887246082464E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 7) ---------------------------------------
eigenvalue-minimisations : 234
total energy-change (2. order) :-0.5342498E-01 (-0.1865425E-01)
number of electron 98.0000015 magnetization
augmentation part 8.7408276 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1313
0.5332 0.1132 0.0681 0.0328 0.0230 0.0179
free energy = -0.893753573324E+02 energy without entropy= -0.887599071772E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 8) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1952094E-01 (-0.4680746E-01)
number of electron 98.0000009 magnetization
augmentation part 8.8089281 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1291
0.6143 0.1136 0.0723 0.0406 0.0248 0.0178 0.0202
free energy = -0.893558363902E+02 energy without entropy= -0.887451396403E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 9) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.5509350E-01 (-0.2852481E-01)
number of electron 98.0000013 magnetization
augmentation part 8.8140245 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1223
0.6253 0.1117 0.0896 0.0552 0.0354 0.0242 0.0180 0.0191
free energy = -0.893007428874E+02 energy without entropy= -0.886913937242E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 10) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.1782599E-01 (-0.7981092E-02)
number of electron 98.0000007 magnetization
augmentation part 8.7539386 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1182
0.6338 0.1225 0.1225 0.0630 0.0382 0.0254 0.0221 0.0177 0.0189
free energy = -0.893185688777E+02 energy without entropy= -0.887027603873E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 11) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.3789763E-02 (-0.5149298E-02)
number of electron 98.0000014 magnetization
augmentation part 8.7812814 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1492
0.6069 0.5230 0.1142 0.0721 0.0588 0.0372 0.0244 0.0204 0.0179 0.0171
free energy = -0.893147791146E+02 energy without entropy= -0.887009851599E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 12) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.9946341E-03 (-0.2553451E-02)
number of electron 98.0000011 magnetization
augmentation part 8.7952740 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1870
0.8701 0.7325 0.1125 0.1016 0.0707 0.0529 0.0366 0.0245 0.0203 0.0179
0.0171
free energy = -0.893157737487E+02 energy without entropy= -0.886991694689E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 13) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.2835933E-02 (-0.2746148E-02)
number of electron 98.0000012 magnetization
augmentation part 8.7664487 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2039
1.2123 0.7043 0.1252 0.1158 0.0723 0.0543 0.0460 0.0368 0.0245 0.0203
0.0179 0.0171
free energy = -0.893186096819E+02 energy without entropy= -0.886950367545E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 14) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.5634577E-02 (-0.1585574E-02)
number of electron 98.0000011 magnetization
augmentation part 8.7752039 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2179
1.3691 0.7214 0.2359 0.1116 0.1116 0.0708 0.0554 0.0410 0.0364 0.0245
0.0203 0.0179 0.0171
free energy = -0.893129751048E+02 energy without entropy= -0.886946444342E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 15) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1773752E-02 (-0.4070756E-03)
number of electron 98.0000011 magnetization
augmentation part 8.7813863 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2470
1.6320 0.7880 0.4563 0.1175 0.1175 0.0717 0.0638 0.0543 0.0407 0.0364
0.0245 0.0203 0.0179 0.0171
free energy = -0.893147488566E+02 energy without entropy= -0.886904120662E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 16) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.3714375E-03 (-0.8168095E-03)
number of electron 98.0000011 magnetization
augmentation part 8.7652284 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2660
1.9280 0.8478 0.5467 0.1322 0.1108 0.0931 0.0707 0.0548 0.0498 0.0404
0.0364 0.0245 0.0203 0.0179 0.0171
free energy = -0.893151202941E+02 energy without entropy= -0.886924831750E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 17) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.4799131E-03 (-0.6775541E-03)
number of electron 98.0000011 magnetization
augmentation part 8.7815956 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2740
2.1070 0.8998 0.5785 0.1727 0.1150 0.1150 0.0730 0.0686 0.0550 0.0435
0.0402 0.0364 0.0245 0.0203 0.0179 0.0171
free energy = -0.893146403810E+02 energy without entropy= -0.886912608819E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 18) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.3045894E-05 (-0.1944579E-03)
number of electron 98.0000011 magnetization
augmentation part 8.7772338 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2692
2.1766 0.9119 0.5920 0.2061 0.1170 0.1170 0.0790 0.0701 0.0171 0.0179
0.0203 0.0245 0.0558 0.0509 0.0364 0.0403 0.0441
free energy = -0.893146373351E+02 energy without entropy= -0.886903600514E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 19) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.3147504E-03 (-0.1261841E-03)
number of electron 98.0000011 magnetization
augmentation part 8.7766664 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2738
2.2422 0.9157 0.6257 0.3180 0.1510 0.1156 0.1156 0.0754 0.0699 0.0548
0.0245 0.0171 0.0179 0.0203 0.0480 0.0364 0.0407 0.0394
free energy = -0.893143225847E+02 energy without entropy= -0.886941873394E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 20) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.8918116E-04 (-0.6973851E-04)
number of electron 98.0000011 magnetization
augmentation part 8.7765996 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2850
2.3115 0.8623 0.7791 0.4913 0.1884 0.1233 0.1103 0.1068 0.0744 0.0695
0.0549 0.0245 0.0171 0.0179 0.0203 0.0471 0.0364 0.0408 0.0396
free energy = -0.893144117658E+02 energy without entropy= -0.886906748161E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 21) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.2959170E-04 (-0.3681969E-04)
number of electron 98.0000011 magnetization
augmentation part 8.7758161 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2851
2.3477 0.8687 0.8687 0.5283 0.2031 0.1332 0.1130 0.1130 0.0848 0.0734
0.0700 0.0549 0.0245 0.0171 0.0179 0.0203 0.0473 0.0364 0.0407 0.0396
free energy = -0.893144413575E+02 energy without entropy= -0.886915004809E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 22) ---------------------------------------
eigenvalue-minimisations : 90
total energy-change (2. order) : 0.3849427E-04 (-0.1851007E-04)
number of electron 98.0000011 magnetization
augmentation part 8.7756537 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3145
2.4619 1.0629 1.0629 0.5774 0.3862 0.1888 0.1259 0.1113 0.1113 0.0747
0.0731 0.0690 0.0549 0.0245 0.0171 0.0179 0.0203 0.0472 0.0364 0.0408
0.0396
free energy = -0.893144028633E+02 energy without entropy= -0.886921860671E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 23) ---------------------------------------
eigenvalue-minimisations : 81
total energy-change (2. order) :-0.1686364E-04 (-0.2136859E-05)
number of electron 98.0000011 magnetization
augmentation part 8.7756295 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3207
2.4941 1.1353 1.1353 0.5958 0.4272 0.2232 0.1819 0.1261 0.1108 0.1108
0.0750 0.0722 0.0692 0.0549 0.0245 0.0171 0.0179 0.0203 0.0472 0.0364
0.0408 0.0396
free energy = -0.893144197269E+02 energy without entropy= -0.886921068969E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 24) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.1170645E-04 (-0.1288606E-05)
number of electron 98.0000011 magnetization
augmentation part 8.7757285 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3223
2.5200 1.1747 1.1747 0.6188 0.4655 0.3076 0.1871 0.1266 0.1109 0.1109
0.1011 0.0748 0.0726 0.0691 0.0245 0.0171 0.0179 0.0203 0.0549 0.0472
0.0364 0.0396 0.0408
free energy = -0.893144314333E+02 energy without entropy= -0.886918746177E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 25) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.7511385E-05 (-0.2242448E-05)
number of electron 98.0000011 magnetization
augmentation part 8.7757285 magnetization
free energy = -0.893144389447E+02 energy without entropy= -0.886922912049E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201 0.7089 0.6991
(the norm of the test charge is 1.0000)
1-112.1037 2 -79.7667 3 -41.3145 4 -42.0836 5 -41.3718
6 -42.7675 7 -41.5597 8 -42.0336 9 -42.4992 10 -45.5656
11 -41.4409 12 -41.3188 13 -41.5865 14 -42.0754 15 -40.6839
16 -41.2094 17 -41.1972 18 -41.3541 19 -40.6627 20 -41.5498
21 -42.6383 22 -41.4427 23 -41.2076 24 -41.5868 25 -41.6685
26 -41.2994 27 -41.5739 28 -41.2617 29 -74.9646 30 -74.8642
31 -74.9128 32 -74.7391 33 -61.8375 34 -59.8730 35 -62.5951
36 -59.5954 37 -61.8711 38 -62.7342 39 -62.7618 40 -62.5375
E-fermi : -5.5184 XC(G=0): -2.4726 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.6407 2.00000
2 -26.5989 2.00000
3 -26.5100 2.00000
4 -26.4307 2.00000
5 -26.3221 2.00000
6 -23.5451 2.00000
7 -20.4267 2.00000
8 -17.1428 2.00000
9 -17.1038 2.00000
10 -16.9400 2.00000
11 -16.1782 2.00000
12 -16.1374 2.00000
13 -15.7810 2.00000
14 -15.6197 2.00000
15 -14.0936 2.00000
16 -13.9896 2.00000
17 -13.9807 2.00000
18 -13.8101 2.00000
19 -11.6414 2.00000
20 -10.7267 2.00000
21 -10.5732 2.00000
22 -10.0544 2.00000
23 -9.9315 2.00000
24 -9.9075 2.00000
25 -9.4839 2.00000
26 -9.3337 2.00000
27 -9.1716 2.00000
28 -7.8052 2.00000
29 -7.7172 2.00000
30 -7.5951 2.00000
31 -7.4031 2.00000
32 -5.9889 2.00437
33 -5.9555 2.00841
34 -5.9092 2.01852
35 -5.8063 2.06049
36 -5.7677 2.07077
37 -5.7312 2.06106
38 -5.7061 2.03499
39 -5.6896 2.00601
40 -5.6570 1.91449
41 -5.6134 1.71211
42 -5.5947 1.59615
43 -5.5904 1.56743
44 -5.5809 1.50108
45 -5.5584 1.33064
46 -5.5350 1.13978
47 -5.5289 1.08817
48 -5.5263 1.06673
49 -5.5072 0.90494
50 -5.5012 0.85462
51 -5.4960 0.81103
52 -5.4865 0.73350
53 -5.4777 0.66341
54 -5.4733 0.62886
55 -5.4715 0.61491
56 -5.4609 0.53498
57 -5.4527 0.47547
58 -5.4392 0.38432
59 -5.4138 0.23498
60 -5.4027 0.17949
61 -5.3884 0.11738
62 -5.3509 0.00187
63 -5.3248 -0.04305
64 -5.2975 -0.06573
65 -5.2939 -0.06724
66 -5.2298 -0.06017
67 -5.2000 -0.04685
68 -5.1585 -0.02888
69 -5.0854 -0.00904
70 -4.7612 -0.00000
71 -4.7303 -0.00000
72 -3.4089 -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
-25.947 -0.021 0.083 -0.077 -0.003 8.064 0.011 -0.040
-0.021 -25.905 -0.049 -0.067 0.079 0.011 8.043 0.023
0.083 -0.049 -25.957 -0.007 0.064 -0.040 0.023 8.068
-0.077 -0.067 -0.007 -26.011 -0.011 0.037 0.032 0.003
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8.064 0.011 -0.040 0.037 0.001 2.193 -0.002 0.015
0.011 8.043 0.023 0.032 -0.038 -0.002 2.202 -0.008
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0.037 0.032 0.003 8.094 0.006 -0.015 -0.013 -0.001
0.001 -0.038 -0.031 0.006 8.061 0.000 0.015 0.011
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0.002 0.000 0.002 -0.003 -0.004 -0.018 -0.003 -0.005
total augmentation occupancy for first ion, spin component: 1
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0.001 0.001 0.000 0.000 2.002 0.005 0.008 0.002 -0.001 0.009 -0.007 -0.010 0.050 -0.037 -0.017 -0.024
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0.000 0.013 0.010 -0.005 0.008 0.035 0.025 0.009 -0.024 0.007 -0.080 -0.015 0.215 -0.125 -0.219 -0.076
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald -75.48950 -396.16626 225.04250 4.95544 -141.18202 233.23299
Hartree 1344.89735 835.21629 1673.11163 -43.11722 -68.06702 161.17185
E(xc) -347.54561 -346.52865 -347.79947 0.24612 -0.73025 0.39984
Local -2352.66465 -1483.55389 -2983.40853 73.30755 203.04582 -390.41767
n-local -10.54535 -2.14408 -3.20993 -3.53753 -4.69452 0.73328
augment 189.82796 188.72953 189.56400 0.05866 0.50712 -0.49950
Kinetic 1220.25583 1178.94947 1219.96268 -33.11818 11.20068 -6.62191
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.1561132 -13.3897277 -14.6292531 -1.2051602 0.0798201 -2.0011247
in kB -9.0937749 -6.3563609 -6.9447875 -0.5721127 0.0378922 -0.9499723
external PRESSURE = -7.4649744 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.702E+02 -.250E+03 0.937E+02 -.711E+02 0.255E+03 -.955E+02 0.337E+00 -.443E+01 0.118E+01 -.447E-01 0.633E-01 -.135E-01
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0.254E+02 0.347E+01 -.925E+01 -.258E+02 -.442E+01 0.829E+01 0.776E+00 0.123E+01 0.144E+01 -.400E-02 -.275E-02 0.520E-02
-.573E+02 0.149E+03 -.775E+02 0.525E+02 -.158E+03 0.744E+02 0.482E+01 0.871E+01 0.333E+01 -.229E-02 -.130E-01 0.172E-01
-.134E+02 0.134E+02 -.428E+00 0.274E+02 -.193E+02 0.415E+01 -.153E+02 0.623E+01 -.395E+01 0.759E-02 -.468E-02 0.362E-02
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0.200E+02 -.115E+02 0.104E+02 -.198E+02 0.116E+02 -.111E+02 -.297E+00 -.203E+00 0.110E+01 0.974E-02 0.296E-03 0.856E-03
0.408E+01 0.724E+01 0.747E+01 -.414E+01 -.702E+01 -.777E+01 0.933E-01 -.344E+00 0.460E+00 0.194E-02 0.419E-02 -.243E-03
-----------------------------------------------------------------------------------------------
0.111E+02 0.131E+02 0.995E+01 0.169E-13 -.444E-13 -.480E-13 -.111E+02 -.132E+02 -.998E+01 -.265E-01 0.747E-01 0.402E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.73600 7.41664 7.85737 -0.684198 0.522231 -0.604579
-9.06478 -0.23545 24.31633 -0.102476 -0.268771 -0.369310
3.39261 4.91293 3.56219 0.004000 0.033382 -0.008685
2.45463 13.25832 3.66819 -0.067256 0.411769 -0.895105
1.08731 9.51970 8.56409 -0.181102 -0.012715 -0.196535
2.50360 0.74220 9.73500 -0.198584 0.424366 -0.055475
7.19329 4.80925 12.40975 0.024187 0.031784 -0.169661
2.36907 14.06739 1.82034 0.047528 -0.337416 0.836789
11.15954 3.71045 3.72166 1.610793 -0.372579 0.166363
5.45948 15.43386 0.68516 0.415973 1.083263 -0.117619
5.60877 14.39398 4.78415 -0.066286 -0.004409 -0.026692
-0.28975 15.46706 7.37394 0.043658 0.074269 0.120182
6.49246 1.62969 4.05373 0.098757 0.043382 0.036246
2.40528 13.65317 2.78791 0.027744 -0.047291 0.041283
6.43900 5.08766 1.50163 0.030633 0.039096 -0.043238
12.38884 5.84982 1.77835 -0.002882 -0.009137 0.001113
7.08752 9.24635 14.65048 0.000489 -0.011747 -0.000304
0.89786 4.82144 6.35503 0.105150 -0.233652 -0.361888
6.70155 5.76440 1.30330 -0.019719 0.033512 0.051884
7.20102 1.84531 4.19549 0.011434 0.002395 -0.040211
9.22512 6.40261 9.32697 0.486111 -0.627457 0.460683
5.05932 14.64525 4.33484 0.011704 -0.054582 0.033406
12.73896 6.44594 1.48545 0.001561 0.009461 -0.001183
14.26965 3.16030 -0.44513 0.534987 0.329010 0.050259
1.87513 4.76381 13.94010 -0.486845 -0.360728 0.132947
3.67143 5.53153 3.22941 0.011317 -0.027610 -0.000408
5.61844 11.93232 7.84237 0.058746 0.430189 0.229836
13.55890 9.34024 5.93263 0.152018 0.131569 0.028986
5.82993 1.40058 0.61265 -0.444717 -1.039589 -0.000268
12.49597 -12.38686 -19.58503 1.204144 0.486956 -0.113370
0.36483 18.91700 40.20988 -0.580771 -1.306813 -0.011010
49.50761 -43.59381 28.48848 -0.112649 0.030723 -0.079382
1.97366 1.32654 10.57385 -0.214742 0.352011 0.172129
6.25537 2.50089 0.50807 -0.019555 -0.098045 0.019383
3.80295 2.60284 4.85202 0.399853 0.277439 0.488437
8.46057 5.80878 8.75271 0.050597 -0.006567 0.273779
12.30033 3.33561 3.93694 -1.229889 0.369154 -0.228684
36.58184 2.80298 -8.29041 -0.881645 -0.135262 -0.393298
15.81235 3.86948 17.89445 -0.074555 -0.041705 0.413345
-47.03310 56.79050 -12.28859 0.036484 -0.119886 0.159854
-----------------------------------------------------------------------------------
total drift: 0.009901 0.002697 0.008216
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.3144389447 eV
energy without entropy= -88.6922912049 energy(sigma->0) = -89.10705636
d Force =-0.1680377E+00[-0.162E+00,-0.175E+00] d Energy =-0.1678096E+00-0.228E-03
d Force = 0.2835004E+01[ 0.271E+01, 0.296E+01] d Ewald = 0.2834014E+01 0.990E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.835E+00 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 70.7365
eigenvalue spectrum of G is732.5331219.9187 56.4441 16.6422 11.4374 7.9475 4.4717 4.4717 3.1758 1.5046
1.5046 0.6905 0.0963 0.1418 0.0674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 1) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.8642267E+00 (-0.1639095E+02)
number of electron 98.0000008 magnetization
augmentation part 8.7588422 magnetization
free energy = -0.884502047558E+02 energy without entropy= -0.878654056205E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 2) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.1058408E+02 (-0.2014798E+01)
number of electron 98.0000003 magnetization
augmentation part 8.7124978 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0644
0.0644
free energy = -0.990342845614E+02 energy without entropy= -0.987573224994E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 3) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.7413091E+01 (-0.4375118E+00)
number of electron 97.9999996 magnetization
augmentation part 9.1908507 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0651
0.0778 0.0524
free energy = -0.916211937423E+02 energy without entropy= -0.915098638747E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 4) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1459851E+01 (-0.5545186E+00)
number of electron 98.0000039 magnetization
augmentation part 9.0882354 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0771
0.1415 0.0564 0.0335
free energy = -0.901613431794E+02 energy without entropy= -0.899654040081E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 5) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.4410331E+00 (-0.5006535E+00)
number of electron 97.9999979 magnetization
augmentation part 8.4922600 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0872
0.2125 0.0742 0.0387 0.0233
free energy = -0.897203100855E+02 energy without entropy= -0.894257636944E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 6) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.8912226E+00 (-0.1758250E+00)
number of electron 98.0000010 magnetization
augmentation part 8.6517593 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1039
0.2894 0.1050 0.0660 0.0335 0.0254
free energy = -0.888290875175E+02 energy without entropy= -0.882994793393E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 7) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.1507481E+00 (-0.1350763E+00)
number of electron 97.9999998 magnetization
augmentation part 8.9319594 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1243
0.4180 0.1476 0.0806 0.0378 0.0378 0.0238
free energy = -0.889798356081E+02 energy without entropy= -0.884313027042E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 8) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2081588E+00 (-0.2975582E+00)
number of electron 98.0000010 magnetization
augmentation part 8.9436793 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1373
0.5437 0.1861 0.0878 0.0530 0.0336 0.0336 0.0236
free energy = -0.891879944503E+02 energy without entropy= -0.887801579283E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 9) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1455464E+00 (-0.1090635E+00)
number of electron 98.0000010 magnetization
augmentation part 8.4995517 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1321
0.5886 0.1970 0.0893 0.0630 0.0341 0.0341 0.0237 0.0273
free energy = -0.890424480096E+02 energy without entropy= -0.885189210658E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 10) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.2054195E+00 (-0.1246981E+00)
number of electron 98.0000004 magnetization
augmentation part 8.8141310 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1262
0.5920 0.2111 0.0965 0.0768 0.0446 0.0346 0.0346 0.0236 0.0218
free energy = -0.888370284818E+02 energy without entropy= -0.882715899016E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 11) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.2217357E-01 (-0.3229563E-01)
number of electron 98.0000010 magnetization
augmentation part 8.8623424 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1240
0.4965 0.3108 0.1339 0.0828 0.0668 0.0370 0.0370 0.0302 0.0234 0.0218
free energy = -0.888148549134E+02 energy without entropy= -0.882611516502E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 12) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.9856847E-02 (-0.2106075E-01)
number of electron 98.0000007 magnetization
augmentation part 8.7451420 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1594
0.6131 0.6131 0.1733 0.0883 0.0734 0.0490 0.0349 0.0349 0.0282 0.0235
0.0216
free energy = -0.888247117606E+02 energy without entropy= -0.882223621944E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 13) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.1072214E-01 (-0.2309559E-01)
number of electron 98.0000009 magnetization
augmentation part 8.8452528 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1763
0.7601 0.7601 0.1771 0.0930 0.0793 0.0597 0.0442 0.0346 0.0346 0.0272
0.0235 0.0217
free energy = -0.888354338973E+02 energy without entropy= -0.882502566892E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 14) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.1917859E-01 (-0.2205841E-01)
number of electron 98.0000007 magnetization
augmentation part 8.7439214 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1806
0.8268 0.8268 0.1777 0.1309 0.0781 0.0781 0.0441 0.0441 0.0341 0.0341
0.0271 0.0236 0.0217
free energy = -0.888162553068E+02 energy without entropy= -0.881992578491E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 15) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.4936834E-02 (-0.9178086E-02)
number of electron 98.0000007 magnetization
augmentation part 8.7820700 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1901
0.9108 0.9108 0.2125 0.1807 0.0823 0.0823 0.0575 0.0442 0.0389 0.0343
0.0343 0.0271 0.0236 0.0217
free energy = -0.888113184729E+02 energy without entropy= -0.881838537648E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 16) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.9509523E-02 (-0.7542407E-02)
number of electron 98.0000007 magnetization
augmentation part 8.7802020 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2015
0.9748 0.9748 0.2770 0.2085 0.1463 0.0825 0.0825 0.0550 0.0440 0.0342
0.0342 0.0362 0.0217 0.0236 0.0270
free energy = -0.888018089503E+02 energy without entropy= -0.881813977183E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 17) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.3802444E-02 (-0.2623982E-02)
number of electron 98.0000007 magnetization
augmentation part 8.7815582 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2215
1.0801 1.0801 0.4862 0.2280 0.1644 0.0835 0.0835 0.0637 0.0543 0.0439
0.0217 0.0236 0.0270 0.0342 0.0342 0.0364
free energy = -0.888056113938E+02 energy without entropy= -0.881896096357E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 18) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2168714E-02 (-0.3020756E-02)
number of electron 98.0000007 magnetization
augmentation part 8.8170058 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2301
1.1811 1.1811 0.5362 0.2551 0.1644 0.1028 0.0815 0.0815 0.0565 0.0498
0.0442 0.0217 0.0236 0.0270 0.0342 0.0342 0.0362
free energy = -0.888077801082E+02 energy without entropy= -0.881991923764E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 19) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.4290190E-02 (-0.2724371E-02)
number of electron 98.0000008 magnetization
augmentation part 8.8000138 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2596
1.3893 1.3893 0.4908 0.4908 0.1754 0.1754 0.0833 0.0833 0.0725 0.0548
0.0451 0.0451 0.0342 0.0342 0.0363 0.0217 0.0236 0.0270
free energy = -0.888034899184E+02 energy without entropy= -0.882026774673E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 20) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.5755274E-03 (-0.8406183E-03)
number of electron 98.0000007 magnetization
augmentation part 8.7835502 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2715
1.8372 1.1526 0.5525 0.5525 0.2001 0.1663 0.1366 0.0833 0.0833 0.0733
0.0547 0.0450 0.0450 0.0342 0.0342 0.0363 0.0217 0.0236 0.0270
free energy = -0.888040654458E+02 energy without entropy= -0.881825165552E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 21) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.2669071E-03 (-0.3071177E-03)
number of electron 98.0000007 magnetization
augmentation part 8.7713431 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2932
2.1964 0.9648 0.6981 0.6981 0.2938 0.1727 0.1727 0.1063 0.0831 0.0831
0.0723 0.0547 0.0450 0.0450 0.0342 0.0342 0.0363 0.0217 0.0236 0.0270
free energy = -0.888037985387E+02 energy without entropy= -0.881764709548E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 22) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.7541736E-03 (-0.1404169E-03)
number of electron 98.0000007 magnetization
augmentation part 8.7743123 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2987
2.2749 0.8950 0.7636 0.7636 0.2786 0.2786 0.1752 0.1752 0.1068 0.0832
0.0832 0.0724 0.0547 0.0450 0.0450 0.0342 0.0342 0.0363 0.0217 0.0236
0.0270
free energy = -0.888030443651E+02 energy without entropy= -0.881824003647E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 23) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.5854883E-03 (-0.1143028E-03)
number of electron 98.0000007 magnetization
augmentation part 8.7757237 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3147
2.3845 0.9346 0.9346 0.8202 0.3811 0.3811 0.1741 0.1741 0.1073 0.0832
0.0832 0.0726 0.0704 0.0547 0.0450 0.0450 0.0217 0.0236 0.0270 0.0342
0.0342 0.0363
free energy = -0.888036298534E+02 energy without entropy= -0.881848295972E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 24) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) : 0.2000952E-03 (-0.7312478E-04)
number of electron 98.0000007 magnetization
augmentation part 8.7770882 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3178
2.3901 0.9828 0.9828 0.7955 0.4171 0.4171 0.2415 0.1731 0.1731 0.1069
0.0832 0.0832 0.0724 0.0699 0.0547 0.0217 0.0236 0.0450 0.0450 0.0270
0.0342 0.0342 0.0363
free energy = -0.888034297582E+02 energy without entropy= -0.881840644540E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 25) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.1046591E-03 (-0.8239087E-05)
number of electron 98.0000007 magnetization
augmentation part 8.7793206 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3259
2.3929 1.0489 1.0489 0.6865 0.6865 0.4177 0.3211 0.1737 0.1737 0.1349
0.1071 0.0832 0.0832 0.0724 0.0697 0.0547 0.0217 0.0236 0.0450 0.0450
0.0270 0.0342 0.0342 0.0363
free energy = -0.888035344173E+02 energy without entropy= -0.881851969867E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 26) ---------------------------------------
eigenvalue-minimisations : 81
total energy-change (2. order) :-0.8127867E-04 (-0.1669207E-04)
number of electron 98.0000007 magnetization
augmentation part 8.7815041 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3310
2.4027 1.1331 1.1331 0.7642 0.7642 0.3929 0.3554 0.1718 0.1718 0.1729
0.1071 0.0832 0.0832 0.0217 0.0236 0.0270 0.0342 0.0342 0.0363 0.0450
0.0450 0.0547 0.0752 0.0724 0.0697
free energy = -0.888036156960E+02 energy without entropy= -0.881870291990E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 27) ---------------------------------------
eigenvalue-minimisations : 81
total energy-change (2. order) :-0.2916594E-04 (-0.1453943E-04)
number of electron 98.0000007 magnetization
augmentation part 8.7832783 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3446
2.4545 1.2369 1.2369 0.8023 0.8023 0.4155 0.4155 0.2881 0.1735 0.1735
0.1537 0.1070 0.0832 0.0832 0.0217 0.0236 0.0270 0.0342 0.0342 0.0363
0.0547 0.0450 0.0450 0.0725 0.0713 0.0692
free energy = -0.888036448619E+02 energy without entropy= -0.881871541057E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 28) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.2765538E-04 (-0.1210409E-05)
number of electron 98.0000007 magnetization
augmentation part 8.7835717 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3665
2.5982 1.4324 1.3428 0.8546 0.8546 0.5293 0.4735 0.3149 0.1970 0.1737
0.1737 0.1432 0.1070 0.0832 0.0832 0.0217 0.0236 0.0270 0.0342 0.0342
0.0363 0.0547 0.0450 0.0450 0.0725 0.0708 0.0691
free energy = -0.888036725173E+02 energy without entropy= -0.881876588554E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 29) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.2159650E-04 (-0.1752034E-05)
number of electron 98.0000007 magnetization
augmentation part 8.7826456 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3978
2.6527 1.7594 1.3331 0.8952 0.8952 0.6861 0.6861 0.4049 0.3318 0.1950
0.1732 0.1732 0.1441 0.1070 0.0832 0.0832 0.0217 0.0236 0.0270 0.0342
0.0342 0.0363 0.0547 0.0450 0.0450 0.0725 0.0708 0.0691
free energy = -0.888036941138E+02 energy without entropy= -0.881873939577E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 30) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.3689512E-04 (-0.1005460E-05)
number of electron 98.0000007 magnetization
augmentation part 8.7827609 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4116
2.7043 2.1407 1.1287 0.8977 0.8977 0.8611 0.7337 0.4141 0.3498 0.3165
0.1939 0.1732 0.1732 0.1440 0.1070 0.0832 0.0832 0.0217 0.0236 0.0270
0.0342 0.0342 0.0363 0.0547 0.0450 0.0450 0.0725 0.0708 0.0691
free energy = -0.888037310089E+02 energy without entropy= -0.881872819897E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 31) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.1873398E-04 (-0.4114790E-06)
number of electron 98.0000007 magnetization
augmentation part 8.7826256 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4301
2.7782 2.2578 1.1025 1.1025 0.9217 0.7825 0.7825 0.6088 0.4170 0.3339
0.3240 0.1944 0.1732 0.1732 0.1440 0.1070 0.0832 0.0832 0.0217 0.0236
0.0270 0.0342 0.0342 0.0363 0.0547 0.0450 0.0450 0.0725 0.0708 0.0691
free energy = -0.888037497429E+02 energy without entropy= -0.881871378095E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 32) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.1681017E-04 (-0.4216458E-06)
number of electron 98.0000007 magnetization
augmentation part 8.7822456 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4766
3.2302 2.4643 1.6335 1.1761 0.9041 0.9041 0.7413 0.7413 0.4296 0.4296
0.3218 0.3052 0.1943 0.1732 0.1732 0.1440 0.1070 0.0832 0.0832 0.0217
0.0236 0.0270 0.0342 0.0342 0.0363 0.0547 0.0450 0.0450 0.0725 0.0708
0.0691
free energy = -0.888037665531E+02 energy without entropy= -0.881869932596E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 33) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.1474935E-04 (-0.2319729E-06)
number of electron 98.0000007 magnetization
augmentation part 8.7822821 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5155
3.8649 2.5623 1.7237 1.2739 0.9713 0.9713 0.7806 0.7806 0.6022 0.4462
0.4010 0.3279 0.2977 0.1943 0.1732 0.1732 0.1440 0.1070 0.0832 0.0832
0.0217 0.0236 0.0270 0.0342 0.0342 0.0363 0.0547 0.0450 0.0450 0.0725
0.0708 0.0691
free energy = -0.888037813024E+02 energy without entropy= -0.881870150261E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 34) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.8069032E-05 (-0.3315143E-06)
number of electron 98.0000007 magnetization
augmentation part 8.7822821 magnetization
free energy = -0.888037893715E+02 energy without entropy= -0.881871743081E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201 0.7089 0.6991
(the norm of the test charge is 1.0000)
1-112.1046 2 -79.7513 3 -41.3155 4 -41.9898 5 -41.3792
6 -42.7364 7 -41.5794 8 -41.9586 9 -42.3968 10 -45.8804
11 -41.4236 12 -41.3247 13 -41.5726 14 -41.9410 15 -40.6917
16 -41.2553 17 -41.2170 18 -41.3812 19 -40.6714 20 -41.5400
21 -42.7483 22 -41.4256 23 -41.2531 24 -41.6038 25 -41.6868
26 -41.2989 27 -41.4777 28 -41.2628 29 -74.9872 30 -74.8482
31 -74.8999 32 -74.7568 33 -61.8192 34 -59.8869 35 -62.6160
36 -59.5881 37 -61.9114 38 -62.7623 39 -62.7695 40 -62.5571
E-fermi : -5.5306 XC(G=0): -2.4819 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.6443 2.00000
2 -26.6003 2.00000
3 -26.5171 2.00000
4 -26.4318 2.00000
5 -26.3226 2.00000
6 -23.6329 2.00000
7 -20.4161 2.00000
8 -17.1641 2.00000
9 -17.0824 2.00000
10 -16.9778 2.00000
11 -16.4275 2.00000
12 -16.2055 2.00000
13 -15.7484 2.00000
14 -15.5420 2.00000
15 -14.0945 2.00000
16 -14.0023 2.00000
17 -13.9934 2.00000
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70 -4.8554 -0.00002
71 -4.7407 -0.00000
72 -3.4045 -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
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald -83.60393 -394.80414 230.19396 5.93694 -145.43879 229.64251
Hartree 1338.46045 834.12785 1677.46891 -42.51669 -70.98446 156.83697
E(xc) -347.67655 -346.57744 -347.88083 0.21699 -0.73630 0.37680
Local -2337.19781 -1483.92060 -2993.02656 72.87848 209.62971 -381.26528
n-local -10.61728 -2.92293 -3.40772 -3.56877 -4.96063 1.09441
augment 189.78674 188.81733 189.55533 0.07670 0.64016 -0.51808
Kinetic 1220.71064 1181.15166 1220.33391 -33.01550 12.11173 -7.73133
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.0298785 -12.0204225 -14.6551385 0.0081548 0.2614186 -1.5639999
in kB -8.5591297 -5.7063255 -6.9570758 0.0038712 0.1241004 -0.7424608
external PRESSURE = -7.0741770 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.712E+02 -.252E+03 0.952E+02 -.722E+02 0.257E+03 -.970E+02 0.227E+00 -.435E+01 0.110E+01 0.292E-02 -.196E-02 0.190E-02
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0.223E+01 -.254E+01 -.208E+01 -.237E+01 0.253E+01 0.193E+01 -.410E-02 0.250E-02 -.152E-01 -.227E-03 0.130E-04 -.290E-04
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0.479E+01 0.140E+03 -.351E+02 -.654E+01 -.144E+03 0.359E+02 0.175E+01 0.445E+01 -.868E+00 -.260E-02 0.128E-02 -.689E-03
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0.859E+01 -.454E+02 -.188E+01 -.843E+01 0.474E+02 0.212E+01 -.422E+00 -.321E+01 -.279E+00 -.285E-02 -.127E-03 0.292E-03
0.396E+02 0.237E+02 0.546E+02 -.400E+02 -.235E+02 -.557E+02 0.284E+00 -.212E+00 0.103E+01 -.117E-02 0.123E-02 0.407E-02
0.260E+02 0.192E+02 -.161E+02 -.332E+02 -.129E+02 0.307E+02 0.701E+01 -.594E+01 -.145E+02 -.223E-02 -.562E-04 0.118E-02
-.973E+02 -.174E+03 0.131E+02 0.107E+03 0.198E+03 -.151E+02 -.994E+01 -.249E+02 0.202E+01 -.177E-02 0.982E-04 0.142E-03
0.241E+02 0.400E+01 -.104E+02 -.242E+02 -.496E+01 0.972E+01 0.170E+00 0.125E+01 0.976E+00 -.889E-03 0.320E-03 -.228E-02
-.578E+02 0.150E+03 -.777E+02 0.528E+02 -.158E+03 0.746E+02 0.480E+01 0.846E+01 0.328E+01 0.137E-02 0.680E-03 -.113E-03
-.125E+02 0.133E+02 -.658E+00 0.262E+02 -.190E+02 0.442E+01 -.152E+02 0.624E+01 -.405E+01 0.489E-03 0.345E-03 0.592E-03
-.131E+02 0.108E+02 -.560E+01 0.141E+02 -.109E+02 0.576E+01 -.169E+01 -.483E-01 -.346E+00 0.789E-03 0.243E-02 -.309E-02
0.198E+02 -.116E+02 0.105E+02 -.196E+02 0.119E+02 -.112E+02 -.168E+00 -.332E+00 0.115E+01 0.760E-03 -.425E-03 0.237E-03
0.405E+01 0.730E+01 0.735E+01 -.411E+01 -.706E+01 -.767E+01 0.959E-01 -.372E+00 0.492E+00 0.491E-03 0.318E-03 0.271E-03
-----------------------------------------------------------------------------------------------
0.110E+02 0.122E+02 0.102E+02 0.577E-13 -.506E-13 0.595E-13 -.109E+02 -.122E+02 -.102E+02 -.782E-02 0.271E-02 0.383E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.73600 7.41664 7.85737 -0.750429 0.624414 -0.672603
-9.05664 -0.15079 24.36848 -0.081753 -0.113032 -0.322816
3.39224 4.91151 3.56254 0.019007 0.064715 -0.026120
2.45810 13.24614 3.68413 -0.091195 0.523156 -1.075887
1.11865 9.52393 8.59716 -0.145325 -0.010395 -0.160467
2.50109 0.73929 9.73264 -0.214247 0.464976 -0.021300
7.19232 4.80789 12.41249 0.023095 0.031318 -0.164926
2.37137 14.07054 1.80225 0.040309 -0.375393 0.984824
11.15583 3.71268 3.71881 1.863031 -0.458555 0.219970
5.46787 15.45378 0.68438 -0.071354 -0.200596 -0.009601
5.60921 14.39449 4.78454 -0.093970 0.008754 -0.048397
-0.29012 15.46351 7.36903 0.044824 0.073077 0.114944
6.49192 1.63043 4.05671 0.135803 0.060764 0.044361
2.39986 13.66383 2.79037 0.059439 -0.119154 0.074020
6.43879 5.08801 1.50215 0.033155 0.045556 -0.045410
12.39043 5.85311 1.77689 -0.114941 -0.199680 0.094777
7.08751 9.24656 14.65033 0.000455 -0.011714 -0.000341
0.89007 4.83233 6.37310 0.113327 -0.233718 -0.333346
6.70176 5.76463 1.30302 -0.022672 0.024750 0.053341
7.20288 1.84572 4.19594 -0.045413 -0.006547 -0.039226
9.21786 6.40363 9.32060 0.754070 -0.483286 0.659131
5.05902 14.64540 4.33400 0.039371 -0.066219 0.057436
12.73719 6.44388 1.48675 0.114035 0.200245 -0.094760
14.24880 3.15168 -0.51132 0.521367 0.320433 0.044407
1.87678 4.76506 13.93896 -0.485650 -0.357055 0.104548
3.67178 5.53148 3.22992 0.000785 -0.056420 0.018139
5.60715 11.83068 7.80354 0.049707 0.289238 0.163541
13.52531 9.33369 5.90306 0.116860 0.139415 -0.017833
5.82535 1.39048 0.61463 0.001727 0.128828 -0.094605
12.40799 -12.41286 -19.55803 0.879806 0.343414 -0.076731
0.47027 18.96037 40.24870 -0.261191 -1.223042 -0.044699
49.51040 -43.59697 28.48983 -0.107407 0.029529 -0.086063
1.97215 1.32298 10.57519 -0.188498 0.379509 0.143304
6.25169 2.48849 0.50884 0.019029 0.009552 0.013171
3.74254 2.60517 4.80553 0.103745 0.281334 0.289276
8.46213 5.81689 8.75216 -0.170841 -0.265037 0.124172
12.31168 3.33073 3.94270 -1.471832 0.457687 -0.285429
36.66911 2.80513 -8.25459 -0.621051 -0.120280 -0.186935
15.79229 3.87251 17.87258 -0.032978 -0.071933 0.433506
-47.03406 56.79589 -12.29541 0.037800 -0.128609 0.170632
-----------------------------------------------------------------------------------
total drift: 0.011821 -0.008296 0.001853
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -88.8037893715 eV
energy without entropy= -88.1871743081 energy(sigma->0) = -88.59825102
d Force =-0.5137451E+00[-0.465E+00,-0.563E+00] d Energy =-0.5106496E+00-0.310E-02
d Force = 0.1621403E+01[ 0.666E+00, 0.258E+01] d Ewald = 0.1600850E+01 0.206E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.746E+00 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 79.8296
eigenvalue spectrum of G is839.9064209.2318 75.0496 29.0671 12.9486 12.9486 5.3311 5.3311 3.4490 1.3582
1.3582 0.2783 0.1294 0.1482 0.9087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 1) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.8813909E+00 (-0.2290200E+02)
number of electron 97.9999976 magnetization
augmentation part 8.8290921 magnetization
free energy = -0.879223904503E+02 energy without entropy= -0.873193573129E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 2) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1482156E+02 (-0.2369625E+01)
number of electron 97.9999989 magnetization
augmentation part 8.0534400 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0797
0.0797
free energy = -0.102743954745E+03 energy without entropy= -0.102853205900E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 3) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1156651E+02 (-0.1563171E+01)
number of electron 97.9999973 magnetization
augmentation part 9.2137402 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1128
0.1740 0.0516
free energy = -0.911774461543E+02 energy without entropy= -0.908171301306E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 4) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.2482185E+00 (-0.1424780E+01)
number of electron 97.9999968 magnetization
augmentation part 8.7905029 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1217
0.2665 0.0493 0.0493
free energy = -0.914256646649E+02 energy without entropy= -0.912476750369E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 5) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.5401481E+00 (-0.9071113E+00)
number of electron 97.9999991 magnetization
augmentation part 8.4088663 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1317
0.3760 0.0762 0.0419 0.0327
free energy = -0.908855165395E+02 energy without entropy= -0.908322657741E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 6) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1262143E+01 (-0.2766255E+00)
number of electron 97.9999969 magnetization
augmentation part 8.7366701 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1308
0.4321 0.0996 0.0480 0.0480 0.0264
free energy = -0.896233737483E+02 energy without entropy= -0.893831664539E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 7) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.6834310E+00 (-0.2161533E+00)
number of electron 97.9999983 magnetization
augmentation part 8.8039816 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1402
0.5226 0.1440 0.0621 0.0488 0.0370 0.0268
free energy = -0.889399427559E+02 energy without entropy= -0.884889565595E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 8) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.4568415E+00 (-0.3357147E+00)
number of electron 97.9999959 magnetization
augmentation part 8.7988987 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1379
0.5642 0.1831 0.0723 0.0451 0.0451 0.0310 0.0246
free energy = -0.893967842534E+02 energy without entropy= -0.890952178810E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 9) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.5035051E+00 (-0.3669878E+00)
number of electron 97.9999977 magnetization
augmentation part 8.9843338 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1370
0.5337 0.2644 0.1077 0.0522 0.0522 0.0341 0.0281 0.0234
free energy = -0.888932791466E+02 energy without entropy= -0.886737067664E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 10) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1528094E+00 (-0.1231772E+00)
number of electron 97.9999981 magnetization
augmentation part 8.6145990 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1473
0.4768 0.4768 0.1266 0.0603 0.0551 0.0391 0.0391 0.0286 0.0231
free energy = -0.887404697829E+02 energy without entropy= -0.882481929409E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 11) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.7172199E-01 (-0.8673297E-01)
number of electron 97.9999972 magnetization
augmentation part 8.9804232 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1523
0.5390 0.5390 0.1318 0.0823 0.0581 0.0445 0.0445 0.0328 0.0284 0.0230
free energy = -0.886687477976E+02 energy without entropy= -0.882267671280E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 12) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1037251E+00 (-0.5283321E-01)
number of electron 97.9999977 magnetization
augmentation part 8.8612364 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1483
0.5552 0.5552 0.1310 0.1042 0.0707 0.0477 0.0477 0.0375 0.0230 0.0296
0.0296
free energy = -0.885650226490E+02 energy without entropy= -0.879980557502E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 13) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1022464E-03 (-0.3359740E-01)
number of electron 97.9999975 magnetization
augmentation part 8.7698626 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1633
0.5831 0.5831 0.3126 0.1370 0.0795 0.0591 0.0425 0.0425 0.0401 0.0230
0.0288 0.0288
free energy = -0.885651248953E+02 energy without entropy= -0.880333792218E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 14) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.6129681E-02 (-0.9583790E-02)
number of electron 97.9999975 magnetization
augmentation part 8.7850795 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1816
0.6750 0.6750 0.4471 0.1354 0.0945 0.0713 0.0583 0.0436 0.0436 0.0371
0.0230 0.0286 0.0286
free energy = -0.885712545765E+02 energy without entropy= -0.879847687707E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 15) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1941566E-02 (-0.2293134E-01)
number of electron 97.9999976 magnetization
augmentation part 8.8048368 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2121
0.8804 0.8804 0.4755 0.2051 0.1264 0.0812 0.0610 0.0546 0.0437 0.0437
0.0372 0.0230 0.0286 0.0286
free energy = -0.885693130108E+02 energy without entropy= -0.879661228578E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 16) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.3610633E-01 (-0.1758577E-01)
number of electron 97.9999976 magnetization
augmentation part 8.7239243 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2263
1.0388 1.0388 0.4572 0.2761 0.1267 0.0850 0.0617 0.0617 0.0451 0.0451
0.0396 0.0379 0.0230 0.0286 0.0286
free energy = -0.886054193370E+02 energy without entropy= -0.880348256056E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 17) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.3651695E-01 (-0.1737165E-01)
number of electron 97.9999977 magnetization
augmentation part 8.7464054 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2405
1.1902 1.1902 0.3934 0.3934 0.1219 0.1219 0.0757 0.0650 0.0525 0.0441
0.0441 0.0230 0.0286 0.0286 0.0376 0.0376
free energy = -0.885689023866E+02 energy without entropy= -0.879566075498E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 18) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.8612287E-02 (-0.1107163E-01)
number of electron 97.9999976 magnetization
augmentation part 8.7775854 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2672
1.3860 1.3860 0.4592 0.4592 0.2043 0.1256 0.0869 0.0761 0.0625 0.0535
0.0441 0.0441 0.0230 0.0286 0.0286 0.0369 0.0369
free energy = -0.885602901001E+02 energy without entropy= -0.879485495815E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 19) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2625432E-02 (-0.4388241E-02)
number of electron 97.9999977 magnetization
augmentation part 8.7756214 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2770
1.5860 1.3184 0.5091 0.5091 0.2688 0.1371 0.1371 0.0905 0.0718 0.0633
0.0525 0.0441 0.0441 0.0230 0.0286 0.0286 0.0370 0.0370
free energy = -0.885629155319E+02 energy without entropy= -0.879373932938E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 20) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.2249783E-02 (-0.1437899E-02)
number of electron 97.9999976 magnetization
augmentation part 8.7762926 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2726
1.6793 1.2689 0.5243 0.5243 0.2780 0.1399 0.1399 0.1086 0.0829 0.0748
0.0627 0.0529 0.0441 0.0441 0.0230 0.0286 0.0286 0.0370 0.0370
free energy = -0.885606657492E+02 energy without entropy= -0.879330987040E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 21) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.4338927E-02 (-0.1253400E-02)
number of electron 97.9999976 magnetization
augmentation part 8.7712018 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2979
2.0237 1.1360 0.6237 0.6237 0.3334 0.3334 0.1596 0.1320 0.0895 0.0730
0.0730 0.0629 0.0527 0.0441 0.0441 0.0230 0.0286 0.0286 0.0370 0.0370
free energy = -0.885563268223E+02 energy without entropy= -0.879412671999E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 22) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1188562E-02 (-0.7169671E-03)
number of electron 97.9999976 magnetization
augmentation part 8.7726536 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3024
2.1055 1.1086 0.6853 0.6853 0.3683 0.3683 0.1794 0.1300 0.1300 0.0899
0.0712 0.0712 0.0627 0.0528 0.0441 0.0441 0.0230 0.0286 0.0286 0.0370
0.0370
free energy = -0.885575153843E+02 energy without entropy= -0.879329419350E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 23) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1227609E-02 (-0.5326024E-03)
number of electron 97.9999976 magnetization
augmentation part 8.7806531 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3123
2.2418 1.0548 0.7638 0.7638 0.4195 0.4195 0.2288 0.1383 0.1383 0.1119
0.0895 0.0717 0.0717 0.0628 0.0528 0.0441 0.0441 0.0230 0.0286 0.0286
0.0370 0.0370
free energy = -0.885562877752E+02 energy without entropy= -0.879412543812E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 24) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.1284651E-02 (-0.5210848E-03)
number of electron 97.9999977 magnetization
augmentation part 8.7757988 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3260
2.4078 0.9947 0.8842 0.8842 0.4826 0.4826 0.2576 0.1506 0.1506 0.1339
0.0897 0.0788 0.0711 0.0711 0.0628 0.0528 0.0441 0.0441 0.0230 0.0286
0.0286 0.0370 0.0370
free energy = -0.885575724266E+02 energy without entropy= -0.879504047131E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 25) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.4214827E-04 (-0.3195971E-03)
number of electron 97.9999976 magnetization
augmentation part 8.7777893 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3224
2.4178 0.9867 0.9184 0.9184 0.4965 0.4965 0.2585 0.1703 0.1703 0.1300
0.1083 0.0902 0.0728 0.0728 0.0716 0.0628 0.0528 0.0441 0.0441 0.0230
0.0286 0.0286 0.0370 0.0370
free energy = -0.885576145749E+02 energy without entropy= -0.879442298417E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 26) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.6154279E-03 (-0.7317771E-04)
number of electron 97.9999976 magnetization
augmentation part 8.7781572 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3338
2.4140 1.0032 1.0032 0.9926 0.5355 0.5355 0.3430 0.2809 0.1682 0.1361
0.1330 0.1330 0.0899 0.0760 0.0715 0.0715 0.0628 0.0528 0.0441 0.0441
0.0230 0.0286 0.0286 0.0370 0.0370
free energy = -0.885569991470E+02 energy without entropy= -0.879471425928E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 27) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.5514924E-04 (-0.7419008E-04)
number of electron 97.9999976 magnetization
augmentation part 8.7794325 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3583
2.4558 1.1635 1.1635 0.9657 0.6243 0.6243 0.4174 0.4174 0.2571 0.1626
0.1425 0.1335 0.1213 0.0900 0.0757 0.0715 0.0715 0.0628 0.0528 0.0441
0.0441 0.0230 0.0286 0.0286 0.0370 0.0370
free energy = -0.885569439978E+02 energy without entropy= -0.879500225110E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 28) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.3445965E-03 (-0.2459954E-04)
number of electron 97.9999976 magnetization
augmentation part 8.7830343 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3594
2.4786 1.2517 1.2517 0.9501 0.6564 0.6564 0.4366 0.4366 0.2587 0.1626
0.1434 0.1332 0.1197 0.1016 0.0899 0.0757 0.0715 0.0715 0.0628 0.0528
0.0441 0.0441 0.0230 0.0286 0.0286 0.0370 0.0370
free energy = -0.885572885942E+02 energy without entropy= -0.879508072419E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 29) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) :-0.4530556E-05 (-0.1914398E-04)
number of electron 97.9999976 magnetization
augmentation part 8.7831740 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3683
2.5134 1.3497 1.3497 0.8058 0.7023 0.7023 0.5719 0.4522 0.3009 0.2563
0.1632 0.1409 0.1341 0.1219 0.0900 0.0230 0.0286 0.0286 0.0370 0.0370
0.0441 0.0441 0.0528 0.0628 0.0715 0.0715 0.0757 0.0806
free energy = -0.885572931248E+02 energy without entropy= -0.879525713355E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 30) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.2653581E-04 (-0.3760821E-05)
number of electron 97.9999976 magnetization
augmentation part 8.7828539 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3729
2.5627 1.4227 1.4227 0.8193 0.8193 0.6129 0.6129 0.4661 0.3476 0.2590
0.1639 0.1639 0.1397 0.1345 0.1220 0.0900 0.0230 0.0286 0.0286 0.0370
0.0370 0.0441 0.0441 0.0528 0.0628 0.0715 0.0715 0.0757 0.0793
free energy = -0.885573196606E+02 energy without entropy= -0.879528716734E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 31) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.1597233E-04 (-0.1510396E-05)
number of electron 97.9999976 magnetization
augmentation part 8.7825699 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3951
2.5987 1.5549 1.5549 0.8781 0.8781 0.6809 0.6050 0.6050 0.4373 0.3420
0.2582 0.1634 0.1556 0.1401 0.1345 0.1219 0.0900 0.0230 0.0286 0.0286
0.0370 0.0370 0.0441 0.0441 0.0528 0.0628 0.0715 0.0715 0.0757 0.0794
free energy = -0.885573356329E+02 energy without entropy= -0.879527796966E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 32) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.3090028E-04 (-0.1116432E-05)
number of electron 97.9999976 magnetization
augmentation part 8.7818897 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4149
2.6217 1.6540 1.6540 0.9762 0.9762 0.6123 0.6123 0.6204 0.6204 0.4430
0.3519 0.2581 0.1631 0.1553 0.1397 0.1346 0.1219 0.0900 0.0230 0.0286
0.0286 0.0370 0.0370 0.0441 0.0441 0.0528 0.0628 0.0715 0.0715 0.0757
0.0794
free energy = -0.885573665332E+02 energy without entropy= -0.879526708566E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 33) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.1939110E-04 (-0.1160173E-05)
number of electron 97.9999976 magnetization
augmentation part 8.7831683 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4463
2.6520 2.4822 1.2279 1.2279 0.8889 0.7975 0.7975 0.6002 0.6002 0.4992
0.4322 0.3555 0.2581 0.1630 0.1553 0.1398 0.1346 0.1219 0.0900 0.0230
0.0286 0.0286 0.0370 0.0370 0.0441 0.0441 0.0528 0.0628 0.0715 0.0715
0.0757 0.0794
free energy = -0.885573859243E+02 energy without entropy= -0.879530584658E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 34) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.2414975E-04 (-0.4831619E-06)
number of electron 97.9999976 magnetization
augmentation part 8.7828520 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4901
3.2746 2.4587 1.4738 1.4738 1.0213 0.8866 0.8866 0.5917 0.5917 0.5129
0.5129 0.4141 0.3564 0.2581 0.1630 0.1553 0.1398 0.1346 0.1219 0.0900
0.0230 0.0286 0.0286 0.0370 0.0370 0.0441 0.0441 0.0528 0.0628 0.0715
0.0715 0.0757 0.0794
free energy = -0.885574100740E+02 energy without entropy= -0.879529332164E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 35) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.1580999E-04 (-0.3635399E-06)
number of electron 97.9999976 magnetization
augmentation part 8.7833198 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5094
3.4937 2.4819 1.5800 1.5800 1.0001 0.9447 0.9447 0.6299 0.6299 0.5520
0.5520 0.4276 0.4276 0.3557 0.2581 0.1630 0.1553 0.1398 0.1346 0.1219
0.0900 0.0230 0.0286 0.0286 0.0370 0.0370 0.0441 0.0441 0.0528 0.0628
0.0715 0.0715 0.0757 0.0794
free energy = -0.885574258840E+02 energy without entropy= -0.879530548641E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 36) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.9807828E-05 (-0.4632802E-06)
number of electron 97.9999976 magnetization
augmentation part 8.7833198 magnetization
free energy = -0.885574356919E+02 energy without entropy= -0.879527005473E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201 0.7089 0.6991
(the norm of the test charge is 1.0000)
1-112.1169 2 -79.7356 3 -41.3317 4 -42.0418 5 -41.4106
6 -42.7480 7 -41.5746 8 -42.0988 9 -42.3873 10 -45.9818
11 -41.4720 12 -41.3122 13 -41.5669 14 -42.0816 15 -40.7247
16 -41.1853 17 -41.2041 18 -41.3619 19 -40.7042 20 -41.5377
21 -42.6494 22 -41.4761 23 -41.1834 24 -41.5797 25 -41.6689
26 -41.3201 27 -41.4251 28 -41.2900 29 -75.1005 30 -74.8395
31 -74.8810 32 -74.7573 33 -61.8359 34 -59.9634 35 -62.5988
36 -59.6289 37 -61.9010 38 -62.7660 39 -62.7551 40 -62.5325
E-fermi : -5.5241 XC(G=0): -2.4835 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.6580 2.00000
2 -26.6083 2.00000
3 -26.5403 2.00000
4 -26.4423 2.00000
5 -26.3343 2.00000
6 -23.7720 2.00000
7 -20.4026 2.00000
8 -17.1982 2.00000
9 -17.0691 2.00000
10 -16.9639 2.00000
11 -16.5212 2.00000
12 -16.1945 2.00000
13 -15.7837 2.00000
14 -15.5331 2.00000
15 -14.0626 2.00000
16 -13.9966 2.00000
17 -13.9841 2.00000
18 -13.8938 2.00000
19 -11.6433 2.00000
20 -10.6296 2.00000
21 -10.5798 2.00000
22 -10.0664 2.00000
23 -9.9131 2.00000
24 -9.9115 2.00000
25 -9.5406 2.00000
26 -9.4928 2.00000
27 -9.3208 2.00000
28 -7.8008 2.00000
29 -7.7710 2.00000
30 -7.5788 2.00000
31 -7.4588 2.00000
32 -6.0135 2.00292
33 -5.8565 2.04045
34 -5.7736 2.07076
35 -5.7440 2.06521
36 -5.7280 2.05412
37 -5.7191 2.04473
38 -5.7156 2.04031
39 -5.6809 1.97166
40 -5.6689 1.93609
41 -5.6092 1.65325
42 -5.6040 1.62010
43 -5.5889 1.51752
44 -5.5872 1.50594
45 -5.5647 1.33601
46 -5.5450 1.17615
47 -5.5357 1.09791
48 -5.5335 1.07966
49 -5.5140 0.91455
50 -5.5040 0.83058
51 -5.4957 0.76269
52 -5.4934 0.74384
53 -5.4815 0.64876
54 -5.4803 0.63936
55 -5.4766 0.61061
56 -5.4714 0.57085
57 -5.4593 0.48251
58 -5.4389 0.34619
59 -5.4228 0.25295
60 -5.4087 0.18099
61 -5.3906 0.10418
62 -5.3557 0.00005
63 -5.3406 -0.02864
64 -5.3343 -0.03802
65 -5.2982 -0.06776
66 -5.2780 -0.07091
67 -5.2012 -0.04480
68 -5.1755 -0.03344
69 -5.1275 -0.01690
70 -4.9545 -0.00043
71 -4.8520 -0.00002
72 -3.3900 -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
-25.954 -0.029 0.078 -0.075 -0.004 8.067 0.014 -0.037
-0.029 -25.915 -0.048 -0.063 0.076 0.014 8.049 0.023
0.078 -0.048 -25.971 -0.011 0.067 -0.037 0.023 8.076
-0.075 -0.063 -0.011 -26.026 -0.017 0.036 0.030 0.005
-0.004 0.076 0.067 -0.017 -25.947 0.002 -0.036 -0.032
8.067 0.014 -0.037 0.036 0.002 2.192 -0.003 0.014
0.014 8.049 0.023 0.030 -0.036 -0.003 2.199 -0.008
-0.037 0.023 8.076 0.005 -0.032 0.014 -0.008 2.188
0.036 0.030 0.005 8.102 0.009 -0.015 -0.013 -0.002
0.002 -0.036 -0.032 0.009 8.065 0.000 0.015 0.012
-0.004 -0.004 -0.001 0.001 -0.003 0.012 0.014 0.002
0.013 0.015 0.003 0.001 0.011 -0.022 -0.026 -0.004
-0.002 -0.002 -0.001 -0.000 -0.002 0.007 0.008 0.006
-0.000 0.002 -0.003 -0.002 -0.000 -0.002 -0.012 0.006
0.002 -0.000 0.001 -0.002 -0.002 -0.011 -0.002 -0.003
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total augmentation occupancy for first ion, spin component: 1
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0.003 0.012 0.010 -0.006 0.008 0.036 0.026 0.009 -0.026 0.005 -0.080 -0.015 0.217 -0.131 -0.232 -0.079
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald -92.79423 -391.03886 232.86770 16.16664 -145.61871 222.65304
Hartree 1333.97256 835.11369 1676.91041 -33.89762 -69.71718 150.01953
E(xc) -347.75403 -346.60881 -347.89947 0.24741 -0.74032 0.34816
Local -2324.78159 -1488.79519 -2993.49709 53.13689 207.78539 -364.99992
n-local -10.86216 -2.82080 -3.26063 -3.46285 -4.71626 1.51660
augment 189.82097 188.78943 189.53721 0.05239 0.64141 -0.51208
Kinetic 1222.75060 1182.00729 1218.55763 -32.56097 12.14090 -10.49653
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.5400220 -11.2453886 -14.6763740 -0.3181144 -0.2247742 -1.4712017
in kB -8.3265853 -5.3384020 -6.9671566 -0.1510150 -0.1067046 -0.6984077
external PRESSURE = -6.8773813 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.720E+02 -.255E+03 0.954E+02 -.731E+02 0.259E+03 -.972E+02 0.384E+00 -.393E+01 0.114E+01 0.275E-02 0.430E-02 -.462E-03
-.218E+02 0.490E+02 -.745E+01 0.223E+02 -.490E+02 0.839E+01 -.525E+00 0.270E-02 -.128E+01 0.115E-02 -.203E-02 0.563E-02
0.900E+01 0.152E+01 -.660E+01 -.109E+02 -.567E+01 0.884E+01 0.186E+01 0.408E+01 -.219E+01 -.539E-03 0.679E-03 -.762E-03
0.397E+01 0.147E+02 -.133E+02 -.396E+01 -.149E+02 0.139E+02 -.657E-01 0.640E+00 -.154E+01 0.937E-04 -.979E-04 -.381E-04
0.196E+01 -.263E+01 -.213E+01 -.218E+01 0.260E+01 0.191E+01 -.129E-01 0.259E-02 -.238E-01 -.347E-04 0.475E-03 0.138E-03
-.112E+02 0.248E+02 0.279E+02 0.136E+02 -.269E+02 -.317E+02 -.254E+01 0.251E+01 0.381E+01 0.128E-02 -.115E-02 0.637E-03
-.309E+01 -.585E+01 -.350E+01 0.310E+01 0.584E+01 0.336E+01 0.110E-01 0.313E-01 -.242E-01 0.186E-03 -.601E-03 0.146E-03
0.749E+01 0.348E+01 0.159E+02 -.758E+01 -.294E+01 -.171E+02 0.160E+00 -.931E+00 0.205E+01 0.102E-03 0.140E-03 -.967E-03
0.301E+02 -.958E+01 0.835E+01 -.320E+02 0.103E+02 -.887E+01 0.380E+01 -.122E+01 0.766E+00 0.693E-03 -.633E-04 0.319E-04
0.192E+02 0.786E+02 -.104E+02 -.221E+02 -.862E+02 0.109E+02 0.273E+01 0.729E+01 -.531E+00 -.261E-04 0.118E-03 -.138E-02
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0.450E+01 0.832E+01 0.265E+01 -.447E+01 -.824E+01 -.253E+01 0.275E-01 -.119E-01 0.742E-02 -.546E-03 -.605E-04 0.424E-03
0.929E+01 0.105E+02 0.395E+01 -.139E+02 -.119E+02 -.490E+01 0.471E+01 0.144E+01 0.970E+00 0.755E-03 -.465E-03 -.642E-03
0.498E+01 0.107E+02 -.672E+00 -.496E+01 -.110E+02 0.123E+01 -.419E-01 0.312E+00 -.536E+00 0.886E-04 -.407E-05 -.543E-03
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0.104E+02 0.713E+01 -.266E+01 -.126E+02 -.110E+02 0.455E+01 0.229E+01 0.397E+01 -.193E+01 -.827E-06 -.273E-03 0.291E-03
-.106E+01 -.365E+01 -.378E+00 0.106E+01 0.363E+01 0.368E+00 0.258E-02 0.557E-02 0.969E-02 0.109E-04 0.289E-03 -.138E-03
0.372E+01 -.744E+01 -.137E+01 -.359E+01 0.723E+01 0.123E+01 0.355E-01 -.254E-01 -.516E-01 -.544E-03 0.165E-03 -.874E-03
-.107E+02 -.307E+02 0.713E+01 0.125E+02 0.353E+02 -.853E+01 -.178E+01 -.451E+01 0.142E+01 0.244E-03 -.125E-03 -.624E-04
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-.509E+02 -.139E+02 -.440E+02 0.545E+02 0.158E+02 0.469E+02 -.320E+01 -.257E+01 -.250E+01 0.428E-03 -.669E-04 0.251E-03
0.140E+02 0.723E+01 0.105E+02 -.179E+02 -.548E+01 -.136E+02 0.370E+01 -.172E+01 0.302E+01 0.524E-03 -.472E-03 0.261E-04
-.831E+01 -.240E+02 0.118E+02 0.106E+02 0.279E+02 -.137E+02 -.231E+01 -.397E+01 0.198E+01 -.909E-04 -.313E-03 0.304E-03
0.577E+01 0.122E+01 0.108E+01 -.531E+01 -.953E+00 -.919E+00 0.514E-01 0.295E-01 0.717E-01 -.338E-03 -.352E-03 0.484E-03
0.262E+01 -.104E+02 0.241E+00 -.300E+01 0.101E+02 -.161E+00 -.459E-01 -.169E-01 0.426E-01 0.263E-03 -.274E-03 0.977E-03
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0.231E+01 0.435E+01 0.135E+01 -.227E+01 -.408E+01 -.119E+01 0.114E-01 -.413E-01 -.211E-01 0.322E-03 0.103E-02 0.102E-02
-.106E+01 -.277E+01 -.507E+00 0.127E+01 0.286E+01 0.640E+00 0.169E-02 0.154E-01 -.580E-02 -.227E-03 -.245E-03 0.184E-04
0.393E+01 0.140E+03 -.382E+02 -.593E+01 -.145E+03 0.390E+02 0.184E+01 0.446E+01 -.919E+00 -.915E-03 -.113E-02 -.660E-02
0.216E+02 0.209E+02 -.113E+02 -.227E+02 -.213E+02 0.114E+02 0.200E+01 0.834E+00 -.141E+00 -.695E-02 -.482E-02 0.512E-03
0.660E+01 -.448E+02 -.241E+01 -.625E+01 0.465E+02 0.263E+01 -.718E+00 -.278E+01 -.282E+00 -.491E-02 -.436E-02 0.255E-03
0.419E+02 0.248E+02 0.590E+02 -.425E+02 -.246E+02 -.605E+02 0.539E+00 -.191E+00 0.144E+01 0.206E-02 -.347E-02 -.230E-02
0.281E+02 0.197E+02 -.162E+02 -.360E+02 -.136E+02 0.308E+02 0.770E+01 -.571E+01 -.144E+02 0.429E-02 -.726E-02 0.166E-02
-.980E+02 -.175E+03 0.121E+02 0.108E+03 0.200E+03 -.141E+02 -.100E+02 -.249E+02 0.195E+01 -.511E-03 -.194E-02 -.335E-02
0.237E+02 0.415E+01 -.113E+02 -.235E+02 -.500E+01 0.108E+02 -.219E+00 0.115E+01 0.708E+00 -.129E-02 0.164E-04 -.119E-02
-.590E+02 0.151E+03 -.777E+02 0.543E+02 -.160E+03 0.747E+02 0.483E+01 0.905E+01 0.332E+01 0.160E-02 -.968E-03 0.746E-03
-.134E+02 0.131E+02 -.178E+01 0.271E+02 -.187E+02 0.588E+01 -.152E+02 0.607E+01 -.442E+01 -.450E-04 0.718E-03 -.380E-03
-.125E+02 0.125E+02 -.309E+01 0.133E+02 -.125E+02 0.299E+01 -.122E+01 -.120E+00 0.104E+00 0.230E-02 -.303E-02 0.330E-02
0.178E+02 -.110E+02 0.980E+01 -.176E+02 0.114E+02 -.984E+01 -.415E+00 -.559E+00 0.890E-01 -.241E-02 0.647E-03 -.952E-03
0.415E+01 0.773E+01 0.709E+01 -.419E+01 -.758E+01 -.730E+01 0.727E-01 -.237E+00 0.328E+00 -.798E-03 -.237E-03 -.885E-03
-----------------------------------------------------------------------------------------------
0.998E+01 0.107E+02 0.108E+02 0.711E-14 -.684E-13 0.195E-13 -.997E+01 -.107E+02 -.107E+02 0.193E-03 -.257E-01 -.567E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.73600 7.41664 7.85737 -0.746967 0.661366 -0.668607
-9.05553 -0.08597 24.36831 -0.062006 -0.009632 -0.335194
3.39454 4.90594 3.56412 -0.041433 -0.075235 0.050524
2.45368 13.24652 3.69969 -0.052877 0.373504 -0.896385
1.06861 9.51899 8.54678 -0.233013 -0.019981 -0.247928
2.51860 0.70507 9.71807 -0.162776 0.400378 0.008570
7.19509 4.81126 12.41663 0.020191 0.027029 -0.157901
2.35306 14.05183 1.84818 0.071502 -0.392455 0.861771
11.10811 3.72642 3.69165 1.852633 -0.474520 0.238483
5.47746 15.46690 0.68139 -0.097967 -0.302131 0.013137
5.60808 14.39386 4.78364 0.109158 -0.086629 0.118673
-0.30851 15.47171 7.37450 0.052870 0.074104 0.129235
6.48822 1.62666 4.05660 0.047726 0.039115 0.025507
2.40758 13.65166 2.72728 -0.018398 0.045570 0.021650
6.43801 5.08544 1.50286 -0.013672 -0.071312 -0.008511
12.38955 5.84421 1.78061 0.048604 0.076578 -0.041649
7.08741 9.24775 14.65475 0.000424 -0.011835 -0.000236
0.94313 4.81619 6.41327 0.170124 -0.241845 -0.190647
6.70099 5.75667 1.30044 0.024366 0.144709 0.018273
7.19512 1.84161 4.20175 0.028281 0.021376 -0.018623
9.19440 6.45453 9.30020 0.420050 -0.739938 0.395933
5.06781 14.64748 4.33624 -0.163439 0.026766 -0.107558
12.73720 6.44425 1.48447 -0.049462 -0.074723 0.040921
14.27252 3.15575 -0.44884 0.514186 0.299171 0.230385
1.90095 4.77495 13.97561 -0.423993 -0.322615 0.122857
3.67113 5.52205 3.23390 0.063654 0.074621 -0.050979
5.59934 11.79819 7.78226 0.049228 0.230198 0.133716
13.59440 9.30795 6.00228 0.212551 0.102745 0.127178
5.82459 1.40464 0.60436 -0.149581 -0.201198 -0.105727
12.44904 -12.39084 -19.57191 0.889652 0.370277 -0.067473
0.48257 19.05649 40.30272 -0.377377 -1.094176 -0.062204
49.54532 -43.59535 28.52903 -0.051774 0.046578 -0.029381
1.96790 1.24579 10.57254 -0.140228 0.289239 0.075213
6.24919 2.49985 0.49755 0.175354 0.433583 -0.042752
3.64815 2.59761 4.78732 -0.085480 0.302295 0.206793
8.45080 5.80287 8.73519 0.142166 -0.054403 0.364288
12.26087 3.34728 3.93449 -1.461363 0.473799 -0.328232
36.76932 2.79435 -8.18141 -0.429470 -0.141582 0.008004
15.69911 3.83671 17.66702 -0.159472 -0.116745 0.054281
-47.03889 56.82607 -12.33514 0.028031 -0.082044 0.114594
-----------------------------------------------------------------------------------
total drift: 0.011243 0.002771 0.000612
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -88.5574356919 eV
energy without entropy= -87.9527005473 energy(sigma->0) = -88.35585731
d Force =-0.2486038E+00[-0.142E+00,-0.356E+00] d Energy =-0.2463537E+00-0.225E-02
d Force = 0.2746288E+01[ 0.192E+01, 0.357E+01] d Ewald = 0.2751312E+01-0.502E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.669E+00 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 56.7866
eigenvalue spectrum of G is462.0816153.0068153.0068 36.0018 18.0106 8.7237 8.7237 3.7810 2.8808 1.9263
1.9263 1.2750 0.1291 0.1627 0.1627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 1) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.7617193E+01 (-0.1026703E+03)
number of electron 97.9999999 magnetization
augmentation part 8.5220952 magnetization
free energy = -0.809402324593E+02 energy without entropy= -0.802142744612E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 2) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.6302121E+02 (-0.1490434E+02)
number of electron 98.0000001 magnetization
augmentation part 9.8295651 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3154
0.3154
free energy = -0.143961438441E+03 energy without entropy= -0.143851225029E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 3) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.2679353E+02 (-0.8559868E+01)
number of electron 97.9999975 magnetization
augmentation part 8.9969330 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2256
0.3222 0.1289
free energy = -0.117167904866E+03 energy without entropy= -0.117174921402E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 4) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.2007208E+02 (-0.1140876E+01)
number of electron 97.9999985 magnetization
augmentation part 9.8308211 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1811
0.2495 0.1819 0.1119
free energy = -0.970958292782E+02 energy without entropy= -0.970082828650E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 5) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.4594041E+01 (-0.9777942E+00)
number of electron 97.9999994 magnetization
augmentation part 8.7312796 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1966
0.3136 0.3136 0.0795 0.0795
free energy = -0.925017878834E+02 energy without entropy= -0.924753066069E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 6) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.1196762E+01 (-0.5130539E+00)
number of electron 97.9999977 magnetization
augmentation part 9.1208542 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2104
0.4013 0.4013 0.0933 0.0933 0.0628
free energy = -0.936985496858E+02 energy without entropy= -0.934079441773E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 7) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1062708E+01 (-0.1311690E+01)
number of electron 98.0000013 magnetization
augmentation part 8.4215180 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2003
0.4333 0.4333 0.1414 0.0687 0.0687 0.0568
free energy = -0.947612577217E+02 energy without entropy= -0.944523329280E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 8) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.6530988E+01 (-0.4557071E+00)
number of electron 97.9999979 magnetization
augmentation part 9.1482921 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1831
0.4215 0.4215 0.1865 0.0777 0.0777 0.0557 0.0412
free energy = -0.882302692460E+02 energy without entropy= -0.880568528119E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 9) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.3631610E-01 (-0.3532206E+00)
number of electron 97.9999985 magnetization
augmentation part 8.9245731 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1953
0.4805 0.4805 0.2777 0.0990 0.0737 0.0737 0.0480 0.0296
free energy = -0.881939531471E+02 energy without entropy= -0.878258707997E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 10) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.4120082E+00 (-0.1438284E+00)
number of electron 97.9999993 magnetization
augmentation part 8.7632599 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1892
0.5240 0.5240 0.2712 0.1107 0.0718 0.0718 0.0567 0.0425 0.0300
free energy = -0.877819449127E+02 energy without entropy= -0.872628821637E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 11) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1967384E+00 (-0.1402961E+00)
number of electron 97.9999993 magnetization
augmentation part 8.7391399 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1757
0.5144 0.5144 0.2534 0.1318 0.0747 0.0747 0.0769 0.0478 0.0416 0.0279
free energy = -0.875852064960E+02 energy without entropy= -0.868459438833E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 12) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.6203872E-01 (-0.1184469E+00)
number of electron 97.9999999 magnetization
augmentation part 8.9331392 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1630
0.5134 0.5134 0.2308 0.1593 0.0792 0.0792 0.0749 0.0534 0.0442 0.0277
0.0174
free energy = -0.876472452173E+02 energy without entropy= -0.871610032311E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 13) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.9383591E-01 (-0.1825662E-01)
number of electron 97.9999994 magnetization
augmentation part 8.8647924 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1668
0.5018 0.5018 0.2516 0.2516 0.1339 0.0791 0.0791 0.0636 0.0479 0.0354
0.0280 0.0280
free energy = -0.875534093093E+02 energy without entropy= -0.869484797056E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 14) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1024622E-02 (-0.3062234E-01)
number of electron 97.9999994 magnetization
augmentation part 8.9500233 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1811
0.5402 0.5402 0.3308 0.3308 0.1746 0.0849 0.0779 0.0779 0.0534 0.0534
0.0379 0.0278 0.0245
free energy = -0.875544339316E+02 energy without entropy= -0.869840018715E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 15) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.2381146E-02 (-0.4179607E-01)
number of electron 97.9999990 magnetization
augmentation part 8.9248121 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2038
0.6730 0.6730 0.3622 0.3622 0.2551 0.1017 0.0785 0.0785 0.0758 0.0557
0.0485 0.0364 0.0278 0.0248
free energy = -0.875568150778E+02 energy without entropy= -0.869604684295E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 16) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2090178E-02 (-0.2437926E-01)
number of electron 97.9999992 magnetization
augmentation part 8.8856532 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2276
0.8440 0.8440 0.4032 0.4032 0.2601 0.1478 0.0958 0.0779 0.0779 0.0692
0.0507 0.0507 0.0369 0.0278 0.0247
free energy = -0.875547248996E+02 energy without entropy= -0.868665341484E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 17) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.6069513E-01 (-0.3529890E-01)
number of electron 97.9999991 magnetization
augmentation part 8.7695546 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2423
0.9766 0.9766 0.4195 0.4195 0.2378 0.2378 0.1142 0.0790 0.0790 0.0749
0.0709 0.0512 0.0496 0.0369 0.0278 0.0247
free energy = -0.874940297673E+02 energy without entropy= -0.867482049915E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 18) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2622434E-01 (-0.2364736E-01)
number of electron 97.9999991 magnetization
augmentation part 8.7612387 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2538
1.0981 1.0981 0.4266 0.4266 0.2744 0.2744 0.1328 0.0921 0.0785 0.0785
0.0765 0.0675 0.0504 0.0504 0.0369 0.0278 0.0247
free energy = -0.874678054244E+02 energy without entropy= -0.867183561068E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 19) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.1334202E-01 (-0.2675546E-01)
number of electron 97.9999992 magnetization
augmentation part 8.8284646 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2633
1.1995 1.1995 0.4442 0.4442 0.3006 0.3006 0.1694 0.1188 0.0790 0.0790
0.0765 0.0765 0.0618 0.0507 0.0503 0.0369 0.0278 0.0247
free energy = -0.874811474416E+02 energy without entropy= -0.867478175629E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 20) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1648682E-01 (-0.1862916E-01)
number of electron 97.9999989 magnetization
augmentation part 8.9271218 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2683
1.2546 1.2546 0.4955 0.4955 0.3128 0.3128 0.2077 0.1309 0.0910 0.0785
0.0785 0.0757 0.0677 0.0517 0.0500 0.0500 0.0369 0.0278 0.0247
free energy = -0.874976342593E+02 energy without entropy= -0.867266072610E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 21) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.2524473E-01 (-0.2090194E-01)
number of electron 97.9999990 magnetization
augmentation part 8.7868611 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2776
1.3054 1.3054 0.5796 0.5796 0.3261 0.3261 0.2335 0.1553 0.1175 0.0787
0.0787 0.0869 0.0708 0.0690 0.0247 0.0278 0.0369 0.0509 0.0496 0.0496
free energy = -0.874723895267E+02 energy without entropy= -0.866466119128E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 22) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.3104814E-01 (-0.1523919E-01)
number of electron 97.9999989 magnetization
augmentation part 8.7377161 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2783
1.3325 1.3325 0.6381 0.6381 0.3207 0.3207 0.2418 0.1831 0.1264 0.0787
0.0787 0.0876 0.0876 0.0725 0.0671 0.0278 0.0247 0.0369 0.0504 0.0501
0.0487
free energy = -0.875034376703E+02 energy without entropy= -0.866815758091E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 23) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.2038359E-01 (-0.5415345E-02)
number of electron 97.9999991 magnetization
augmentation part 8.7214431 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2998
1.4544 1.4544 0.7519 0.7519 0.3393 0.3393 0.2642 0.2642 0.1583 0.1248
0.0787 0.0787 0.0815 0.0815 0.0668 0.0668 0.0247 0.0278 0.0369 0.0506
0.0494 0.0494
free energy = -0.874830540830E+02 energy without entropy= -0.866439955388E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 24) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.2314436E-01 (-0.1041069E-01)
number of electron 97.9999992 magnetization
augmentation part 8.7787857 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3183
1.6247 1.6247 0.8300 0.8300 0.3643 0.3643 0.2651 0.2651 0.2054 0.1416
0.1124 0.0787 0.0787 0.0816 0.0816 0.0674 0.0674 0.0247 0.0278 0.0369
0.0507 0.0494 0.0494
free energy = -0.874599097205E+02 energy without entropy= -0.866353574436E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 25) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.5594101E-02 (-0.4623907E-02)
number of electron 97.9999991 magnetization
augmentation part 8.7647124 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3167
1.6690 1.6690 0.8388 0.8388 0.3427 0.3427 0.3106 0.2698 0.2698 0.1503
0.1217 0.0787 0.0787 0.0833 0.0825 0.0825 0.0664 0.0664 0.0247 0.0278
0.0369 0.0506 0.0494 0.0494
free energy = -0.874655038218E+02 energy without entropy= -0.866672092987E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 26) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.1756498E-02 (-0.1285123E-01)
number of electron 97.9999989 magnetization
augmentation part 8.8354403 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3131
1.6284 1.6284 0.8755 0.8755 0.3926 0.3926 0.2805 0.2805 0.2546 0.1957
0.1316 0.1218 0.0787 0.0787 0.0247 0.0278 0.0841 0.0809 0.0756 0.0659
0.0659 0.0369 0.0506 0.0494 0.0494
free energy = -0.874637473242E+02 energy without entropy= -0.866960109630E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 27) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.2301576E-02 (-0.1240014E-01)
number of electron 97.9999992 magnetization
augmentation part 8.7268411 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3150
1.6045 1.6045 0.8999 0.8999 0.4926 0.4926 0.2982 0.2982 0.2509 0.2509
0.1455 0.1253 0.0787 0.0787 0.0851 0.0851 0.0767 0.0674 0.0674 0.0247
0.0278 0.0369 0.0494 0.0494 0.0505 0.0505
free energy = -0.874660489006E+02 energy without entropy= -0.866442548029E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 28) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.4602931E-01 (-0.1348038E-01)
number of electron 97.9999995 magnetization
augmentation part 8.6232488 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3162
1.6132 1.6132 0.8987 0.8987 0.5825 0.5825 0.3032 0.3032 0.2705 0.2705
0.1556 0.1263 0.0786 0.0786 0.0859 0.0859 0.0247 0.0278 0.0814 0.0369
0.0705 0.0705 0.0649 0.0649 0.0506 0.0494 0.0494
free energy = -0.875120782113E+02 energy without entropy= -0.866800141675E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 29) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.4794643E-01 (-0.5454523E-02)
number of electron 97.9999995 magnetization
augmentation part 8.6945758 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3228
1.9072 1.3622 0.9375 0.9375 0.6553 0.6553 0.3238 0.3238 0.2603 0.2603
0.1652 0.1652 0.1260 0.1260 0.0786 0.0786 0.0854 0.0854 0.0247 0.0278
0.0753 0.0671 0.0671 0.0369 0.0506 0.0494 0.0494 0.0573
free energy = -0.874641317832E+02 energy without entropy= -0.866396010417E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 30) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2414346E-01 (-0.5282309E-02)
number of electron 97.9999995 magnetization
augmentation part 8.6776853 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3325
2.0857 1.2507 0.9545 0.9545 0.7598 0.7598 0.3673 0.3673 0.2711 0.2711
0.2417 0.1890 0.1341 0.1216 0.0786 0.0786 0.0866 0.0866 0.0247 0.0278
0.0800 0.0369 0.0727 0.0672 0.0665 0.0506 0.0494 0.0494 0.0592
free energy = -0.874882752409E+02 energy without entropy= -0.866796956843E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 31) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1357086E-01 (-0.8312892E-03)
number of electron 97.9999994 magnetization
augmentation part 8.6894007 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3392
2.1861 1.2114 0.9812 0.9812 0.8537 0.8537 0.3946 0.3946 0.2813 0.2813
0.2890 0.1884 0.1413 0.1236 0.0786 0.0786 0.0911 0.0911 0.0853 0.0853
0.0247 0.0278 0.0369 0.0751 0.0669 0.0669 0.0506 0.0494 0.0494 0.0583
free energy = -0.874747043856E+02 energy without entropy= -0.866707753506E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 32) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.2724385E-01 (-0.5523041E-02)
number of electron 97.9999993 magnetization
augmentation part 8.7421748 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3475
2.4133 1.1329 1.1329 0.9729 0.8669 0.8669 0.4358 0.4358 0.2921 0.2921
0.2358 0.2358 0.1564 0.1564 0.1226 0.1070 0.0786 0.0786 0.0247 0.0278
0.0869 0.0869 0.0369 0.0789 0.0743 0.0669 0.0669 0.0506 0.0494 0.0494
0.0585
free energy = -0.874474605383E+02 energy without entropy= -0.866514883446E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 33) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.2770566E-01 (-0.4382696E-02)
number of electron 97.9999993 magnetization
augmentation part 8.7041554 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3569
2.4552 1.2396 1.2396 0.8900 0.8900 0.8970 0.5221 0.5221 0.3160 0.3160
0.2787 0.2787 0.1810 0.1540 0.1260 0.1135 0.0786 0.0786 0.0247 0.0278
0.0880 0.0880 0.0369 0.0842 0.0776 0.0757 0.0669 0.0669 0.0506 0.0494
0.0494 0.0585
free energy = -0.874751661960E+02 energy without entropy= -0.866830168552E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 34) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.2279110E-01 (-0.2788712E-02)
number of electron 97.9999993 magnetization
augmentation part 8.7419353 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3827
2.5316 1.4766 1.4766 0.9022 0.9022 0.8046 0.8046 0.4577 0.4577 0.3286
0.3286 0.2896 0.2896 0.1809 0.1460 0.1283 0.1168 0.0786 0.0786 0.0247
0.0278 0.0893 0.0893 0.0872 0.0369 0.0782 0.0750 0.0669 0.0669 0.0506
0.0494 0.0494 0.0585
free energy = -0.874523750973E+02 energy without entropy= -0.866677179822E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 35) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.7871310E-03 (-0.1170575E-02)
number of electron 97.9999993 magnetization
augmentation part 8.7716669 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3940
2.5425 1.5772 1.5772 0.9050 0.9050 0.7950 0.7950 0.5351 0.5351 0.4115
0.3296 0.3296 0.2889 0.2889 0.1811 0.1462 0.1282 0.1166 0.0786 0.0786
0.0247 0.0278 0.0893 0.0893 0.0872 0.0369 0.0782 0.0750 0.0669 0.0669
0.0506 0.0494 0.0494 0.0585
free energy = -0.874515879663E+02 energy without entropy= -0.866729830043E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 36) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.2899051E-02 (-0.1097068E-03)
number of electron 97.9999993 magnetization
augmentation part 8.7778246 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4185
2.6020 1.7128 1.7128 0.9121 0.9121 0.9095 0.9095 0.6425 0.5530 0.5530
0.4186 0.3262 0.3262 0.2895 0.2895 0.1811 0.1463 0.1282 0.1166 0.0786
0.0786 0.0247 0.0278 0.0893 0.0893 0.0872 0.0369 0.0782 0.0750 0.0669
0.0669 0.0506 0.0494 0.0494 0.0585
free energy = -0.874544870175E+02 energy without entropy= -0.866759673026E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 37) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.1014132E-02 (-0.1059922E-04)
number of electron 97.9999993 magnetization
augmentation part 8.7738036 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4368
2.6008 1.8612 1.8612 0.9743 0.9743 0.8988 0.8988 0.7604 0.6127 0.6127
0.4298 0.4298 0.3262 0.3262 0.2894 0.2894 0.1811 0.1462 0.1282 0.1166
0.0786 0.0786 0.0247 0.0278 0.0893 0.0893 0.0872 0.0369 0.0782 0.0750
0.0669 0.0669 0.0506 0.0494 0.0494 0.0585
free energy = -0.874555011495E+02 energy without entropy= -0.866764397635E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 38) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) : 0.4660139E-04 (-0.1705905E-04)
number of electron 97.9999992 magnetization
augmentation part 8.7773064 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4562
2.4916 2.4916 1.3761 1.3761 0.9030 0.9030 0.9221 0.9221 0.6831 0.6831
0.4684 0.4684 0.3801 0.3266 0.3266 0.2894 0.2894 0.1811 0.1462 0.1282
0.1166 0.0786 0.0786 0.0247 0.0278 0.0893 0.0893 0.0872 0.0369 0.0782
0.0750 0.0669 0.0669 0.0506 0.0494 0.0494 0.0585
free energy = -0.874554545481E+02 energy without entropy= -0.866778156615E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 39) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) : 0.2835558E-05 (-0.2977355E-04)
number of electron 97.9999992 magnetization
augmentation part 8.7807141 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4747
2.6540 2.1195 2.1195 1.1894 1.1894 0.9034 0.9034 0.8380 0.8380 0.6035
0.6035 0.4454 0.4454 0.3741 0.3267 0.3267 0.2894 0.2894 0.1811 0.1462
0.1282 0.1166 0.0786 0.0786 0.0247 0.0278 0.0893 0.0893 0.0872 0.0369
0.0782 0.0750 0.0669 0.0669 0.0506 0.0494 0.0494 0.0585
free energy = -0.874554517126E+02 energy without entropy= -0.866785289360E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 40) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) :-0.1452540E-03 (-0.3600882E-04)
number of electron 97.9999992 magnetization
augmentation part 8.7859641 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4894
2.7212 2.7212 1.6905 1.2154 1.2154 0.9072 0.9072 0.8649 0.8649 0.7178
0.7178 0.4931 0.4931 0.4065 0.3270 0.3270 0.3386 0.2894 0.2894 0.1811
0.1462 0.1282 0.1166 0.0786 0.0786 0.0247 0.0278 0.0893 0.0893 0.0872
0.0369 0.0782 0.0750 0.0669 0.0669 0.0506 0.0494 0.0494 0.0585
free energy = -0.874555969666E+02 energy without entropy= -0.866805786230E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 41) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.3327632E-04 (-0.5713949E-05)
number of electron 97.9999992 magnetization
augmentation part 8.7846673 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5311
3.4872 2.4169 2.4169 1.3425 1.3425 0.9050 0.9050 0.9662 0.8466 0.8466
0.6353 0.6353 0.4720 0.4720 0.3949 0.3269 0.3269 0.3468 0.2894 0.2894
0.1811 0.1462 0.1282 0.1166 0.0786 0.0786 0.0247 0.0278 0.0893 0.0893
0.0872 0.0369 0.0782 0.0750 0.0669 0.0669 0.0506 0.0494 0.0494 0.0585
free energy = -0.874556302430E+02 energy without entropy= -0.866804644987E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 42) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.1750872E-04 (-0.2979208E-05)
number of electron 97.9999992 magnetization
augmentation part 8.7828529 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5505
4.1171 2.5092 1.8875 1.8875 1.1325 1.1325 0.9046 0.9046 0.8253 0.8253
0.7853 0.5948 0.5948 0.4871 0.4068 0.4068 0.3570 0.3268 0.3268 0.2894
0.2894 0.1811 0.1462 0.1282 0.1166 0.0786 0.0786 0.0247 0.0278 0.0893
0.0893 0.0872 0.0369 0.0782 0.0750 0.0669 0.0669 0.0506 0.0494 0.0494
0.0585
free energy = -0.874556477517E+02 energy without entropy= -0.866796161039E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 43) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.1391909E-04 (-0.8834702E-06)
number of electron 97.9999992 magnetization
augmentation part 8.7832473 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5690
4.3208 2.5162 2.0119 2.0119 1.2025 1.2025 0.9034 0.9034 0.8754 0.8370
0.8370 0.6641 0.6641 0.4955 0.4955 0.3964 0.3964 0.3512 0.3268 0.3268
0.2894 0.2894 0.1811 0.1462 0.1282 0.1166 0.0786 0.0786 0.0247 0.0278
0.0893 0.0893 0.0872 0.0369 0.0782 0.0750 0.0669 0.0669 0.0506 0.0494
0.0494 0.0585
free energy = -0.874556616708E+02 energy without entropy= -0.866797778080E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 44) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.8729718E-05 (-0.6235783E-06)
number of electron 97.9999992 magnetization
augmentation part 8.7832473 magnetization
free energy = -0.874556704005E+02 energy without entropy= -0.866801977441E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201 0.7089 0.6991
(the norm of the test charge is 1.0000)
1-112.1369 2 -79.7004 3 -41.3048 4 -41.9896 5 -41.3755
6 -42.7635 7 -41.5782 8 -42.1258 9 -42.4261 10 -45.9197
11 -41.4197 12 -41.2757 13 -41.5654 14 -42.1047 15 -40.7296
16 -41.2783 17 -41.2036 18 -41.3748 19 -40.7072 20 -41.5362
21 -42.7343 22 -41.4225 23 -41.2760 24 -41.5440 25 -41.6203
26 -41.2902 27 -41.3309 28 -41.2425 29 -75.2931 30 -74.7545
31 -74.8066 32 -74.7980 33 -61.8392 34 -60.1709 35 -62.5634
36 -59.6976 37 -61.8872 38 -62.7362 39 -62.7185 40 -62.5381
E-fermi : -5.5228 XC(G=0): -2.4968 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.6780 2.00000
2 -26.6211 2.00000
3 -26.5823 2.00000
4 -26.4567 2.00000
5 -26.3557 2.00000
6 -23.8864 2.00000
7 -20.3853 2.00000
8 -17.2618 2.00000
9 -17.0153 2.00000
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--------------------------------------------------------------------------------------------------------
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
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald -137.76622 -360.09762 235.24824 22.19348 -128.10949 215.33093
Hartree 1295.81928 862.58795 1674.88590 -25.63171 -55.16967 141.11530
E(xc) -347.84369 -346.55102 -347.93189 0.24336 -0.72937 0.31410
Local -2242.80334 -1549.79397 -2990.57874 37.00257 175.63053 -345.57459
n-local -10.86017 -3.06362 -2.81916 -3.36035 -4.07724 2.27613
augment 189.91222 188.88774 189.48014 0.06206 0.57839 -0.53159
Kinetic 1226.59569 1184.73599 1215.52938 -30.58373 11.48071 -14.68233
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -14.8383629 -11.1866881 -14.0782667 -0.0743232 -0.3961420 -1.7520493
in kB -7.0440559 -5.3105357 -6.6832236 -0.0352827 -0.1880562 -0.8317314
external PRESSURE = -6.3459384 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.738E+02 -.261E+03 0.945E+02 -.754E+02 0.265E+03 -.965E+02 0.801E+00 -.327E+01 0.133E+01 -.509E-03 0.776E-02 -.129E-01
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0.371E+01 0.139E+03 -.426E+02 -.604E+01 -.144E+03 0.435E+02 0.196E+01 0.445E+01 -.110E+01 0.334E-03 -.120E-02 0.152E-01
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0.242E+02 0.519E+01 -.135E+02 -.239E+02 -.592E+01 0.133E+02 -.486E+00 0.988E+00 0.166E+00 -.632E-03 -.250E-02 -.596E-02
-.624E+02 0.153E+03 -.763E+02 0.578E+02 -.163E+03 0.736E+02 0.465E+01 0.999E+01 0.306E+01 -.453E-02 0.692E-02 -.568E-02
-.157E+02 0.134E+02 -.219E+01 0.295E+02 -.190E+02 0.631E+01 -.152E+02 0.604E+01 -.444E+01 0.673E-03 -.103E-02 -.348E-02
-.108E+02 0.176E+02 -.817E+00 0.112E+02 -.178E+02 0.703E+00 -.605E+00 0.216E+00 0.191E+00 -.346E-02 0.981E-03 -.105E-01
0.184E+02 -.110E+02 0.908E+01 -.184E+02 0.114E+02 -.937E+01 -.399E-01 -.567E+00 0.474E+00 0.198E-02 -.259E-02 0.575E-02
0.391E+01 0.792E+01 0.670E+01 -.396E+01 -.773E+01 -.695E+01 0.752E-01 -.293E+00 0.385E+00 0.136E-02 -.379E-03 0.220E-02
-----------------------------------------------------------------------------------------------
0.828E+01 0.917E+01 0.897E+01 -.426E-13 0.533E-14 -.187E-13 -.829E+01 -.914E+01 -.897E+01 0.450E-02 -.286E-01 -.131E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.73600 7.41664 7.85737 -0.803230 0.703551 -0.691175
-9.06173 -0.06852 24.55472 -0.102204 0.016577 -0.158327
3.39815 4.89944 3.56260 0.019981 0.060700 -0.025071
2.45857 13.23008 3.71937 -0.057857 0.339758 -0.758362
1.19210 9.53069 8.67774 -0.106700 -0.012592 -0.123384
2.55242 0.63993 9.70626 -0.092555 0.329066 0.022045
7.18730 4.80067 12.45661 0.008312 0.011596 -0.125606
2.34822 14.03429 1.86129 0.056416 -0.309867 0.716601
11.06911 3.73076 3.68927 1.761020 -0.449259 0.246299
5.48013 15.45698 0.69053 0.177790 0.439668 -0.038713
5.61756 14.39426 4.78741 -0.229286 0.070111 -0.165684
-0.32650 15.46615 7.36072 0.072455 0.063962 0.126577
6.48096 1.62193 4.05930 0.238882 0.103837 0.065211
2.39951 13.66911 2.69562 -0.000345 -0.001192 0.030250
6.43376 5.08060 1.50908 0.047093 0.086867 -0.053431
12.39307 5.84836 1.77916 -0.171114 -0.304896 0.147629
7.08741 9.24972 14.65686 0.000778 -0.012352 0.000019
0.83974 4.92368 6.55285 0.086207 -0.160580 -0.065591
6.70350 5.75061 1.29336 -0.035757 -0.008549 0.065937
7.19400 1.83860 4.20730 -0.171666 -0.033481 -0.053216
9.13830 6.53890 9.24124 0.483638 -0.868669 0.403461
5.06814 14.65372 4.33075 0.173532 -0.133927 0.178954
12.73300 6.43749 1.48683 0.171257 0.305186 -0.147642
14.12080 3.07976 -0.73207 0.347759 0.211336 0.103270
1.96529 4.82233 13.93717 -0.344386 -0.263073 -0.032396
3.66799 5.52528 3.23439 0.002846 -0.053619 0.021034
5.57752 11.61776 7.72145 0.051047 0.057174 0.078957
13.47886 9.26891 5.91395 0.091499 0.108233 -0.016018
5.81989 1.41574 0.59524 -0.373239 -0.653700 -0.189528
12.15064 -12.44637 -19.49230 0.266960 0.097509 0.007310
0.77463 19.28620 40.39726 0.099750 -0.671686 -0.041797
49.60321 -43.60318 28.58098 0.088919 0.078236 0.121473
1.99056 1.16795 10.55770 -0.068310 0.240058 0.016454
6.25016 2.51511 0.48417 0.024088 0.104711 -0.051148
3.66043 2.50134 4.67632 -0.194747 0.260376 0.023734
8.44873 5.78093 8.70098 0.079765 0.026612 0.293050
12.21406 3.35353 3.94001 -1.391724 0.453466 -0.324410
36.96937 2.93108 -8.21023 -0.198572 0.014418 0.067233
15.69650 3.84799 17.67717 -0.038325 -0.140981 0.189975
-47.04640 56.85981 -12.38083 0.030021 -0.104584 0.136026
-----------------------------------------------------------------------------------
total drift: 0.002536 0.002320 -0.004300
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -87.4556704005 eV
energy without entropy= -86.6801977441 energy(sigma->0) = -87.19717952
d Force =-0.1137127E+01[-0.757E+00,-0.152E+01] d Energy =-0.1101765E+01-0.354E-01
d Force = 0.1190109E+02[ 0.589E+01, 0.179E+02] d Ewald = 0.1165021E+02 0.251E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.537E+00 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 56.1781
eigenvalue spectrum of G is486.3070139.6633139.6633 32.9206 15.2866 10.0284 5.5485 3.3555 3.3555 2.9088
1.7531 1.1346 0.1582 0.2937 0.2937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 1) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1544061E+00 (-0.7078641E+01)
number of electron 98.0000005 magnetization
augmentation part 8.7730256 magnetization
free energy = -0.873012556153E+02 energy without entropy= -0.865123227842E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 2) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.2783684E+01 (-0.8888626E+00)
number of electron 98.0000005 magnetization
augmentation part 8.9438437 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0643
0.0643
free energy = -0.900849397332E+02 energy without entropy= -0.896581934207E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 3) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.6947238E+00 (-0.6901188E+00)
number of electron 98.0000005 magnetization
augmentation part 9.0501808 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1032
0.1783 0.0281
free energy = -0.893902158858E+02 energy without entropy= -0.890609732263E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 4) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1566722E+00 (-0.5853854E+00)
number of electron 98.0000012 magnetization
augmentation part 8.4360401 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1190
0.2785 0.0539 0.0247
free energy = -0.892335437160E+02 energy without entropy= -0.891961386443E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 5) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.8918243E+00 (-0.4372719E+00)
number of electron 97.9999987 magnetization
augmentation part 8.2387766 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0993
0.2924 0.0608 0.0261 0.0180
free energy = -0.883417193762E+02 energy without entropy= -0.878409561376E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 6) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.8732238E+00 (-0.1599266E+00)
number of electron 98.0000008 magnetization
augmentation part 8.8870848 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0896
0.2687 0.0862 0.0503 0.0250 0.0177
free energy = -0.874684956077E+02 energy without entropy= -0.867465840977E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 7) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1526945E-01 (-0.6888094E-01)
number of electron 98.0000004 magnetization
augmentation part 8.7705294 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0832
0.1851 0.1851 0.0561 0.0317 0.0247 0.0168
free energy = -0.874837650616E+02 energy without entropy= -0.867563206289E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 8) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.3994875E-01 (-0.5559074E-01)
number of electron 98.0000007 magnetization
augmentation part 8.8154686 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0964
0.2439 0.2439 0.0719 0.0516 0.0260 0.0169 0.0206
free energy = -0.874438163139E+02 energy without entropy= -0.867731703090E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 9) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.9861803E-01 (-0.1013317E+00)
number of electron 98.0000000 magnetization
augmentation part 8.5197384 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1058
0.3033 0.3033 0.0979 0.0539 0.0282 0.0248 0.0185 0.0163
free energy = -0.875424343410E+02 energy without entropy= -0.867210955041E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 10) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.5383365E-01 (-0.1484238E+00)
number of electron 98.0000008 magnetization
augmentation part 8.8369405 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1268
0.4902 0.2250 0.2250 0.0663 0.0509 0.0266 0.0235 0.0175 0.0161
free energy = -0.874886006955E+02 energy without entropy= -0.867414158912E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 11) ---------------------------------------
eigenvalue-minimisations : 234
total energy-change (2. order) :-0.1555563E+00 (-0.1221658E+00)
number of electron 98.0000004 magnetization
augmentation part 8.9404267 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1321
0.6302 0.2287 0.2287 0.0708 0.0522 0.0274 0.0262 0.0228 0.0173 0.0160
free energy = -0.876441569657E+02 energy without entropy= -0.870386922637E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 12) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.2239286E+00 (-0.1147009E+00)
number of electron 98.0000007 magnetization
augmentation part 8.7448214 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1330
0.6791 0.2440 0.2440 0.0820 0.0587 0.0497 0.0267 0.0235 0.0217 0.0173
0.0160
free energy = -0.874202283172E+02 energy without entropy= -0.866133439845E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 13) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.3105197E-01 (-0.2980039E-01)
number of electron 98.0000006 magnetization
augmentation part 8.8062245 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1331
0.6771 0.2689 0.2689 0.1108 0.0613 0.0613 0.0445 0.0267 0.0234 0.0209
0.0173 0.0160
free energy = -0.873891763478E+02 energy without entropy= -0.866223250811E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 14) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.5110098E-02 (-0.1169032E-01)
number of electron 98.0000006 magnetization
augmentation part 8.8019072 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1856
0.8144 0.8144 0.2237 0.2237 0.0815 0.0599 0.0523 0.0391 0.0267 0.0234
0.0211 0.0173 0.0160
free energy = -0.873942864459E+02 energy without entropy= -0.866482587452E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 15) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1337478E-01 (-0.1162187E-01)
number of electron 98.0000006 magnetization
augmentation part 8.7680537 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1990
0.9716 0.9716 0.2226 0.2226 0.0831 0.0669 0.0523 0.0523 0.0386 0.0267
0.0234 0.0210 0.0160 0.0173
free energy = -0.874076612280E+02 energy without entropy= -0.866571177671E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 16) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1517362E-01 (-0.1100528E-01)
number of electron 98.0000005 magnetization
augmentation part 8.8101393 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2024
1.1638 0.9479 0.2222 0.2222 0.1144 0.0812 0.0582 0.0527 0.0395 0.0160
0.0173 0.0267 0.0235 0.0210 0.0300
free energy = -0.873924876098E+02 energy without entropy= -0.866282911535E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 17) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.9545467E-02 (-0.2956180E-02)
number of electron 98.0000006 magnetization
augmentation part 8.7931106 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2293
1.5909 0.8609 0.3240 0.2245 0.2245 0.0863 0.0723 0.0594 0.0519 0.0391
0.0160 0.0173 0.0267 0.0234 0.0210 0.0305
free energy = -0.873829421427E+02 energy without entropy= -0.866036629219E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 18) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2975853E-02 (-0.1139130E-02)
number of electron 98.0000006 magnetization
augmentation part 8.7914594 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2634
2.0511 0.7677 0.6502 0.2236 0.2236 0.1247 0.0827 0.0689 0.0588 0.0520
0.0392 0.0160 0.0173 0.0267 0.0234 0.0210 0.0302
free energy = -0.873859179953E+02 energy without entropy= -0.865985609885E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 19) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.9576493E-03 (-0.1227395E-02)
number of electron 98.0000006 magnetization
augmentation part 8.7857228 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2637
2.1505 0.7382 0.7382 0.2236 0.2236 0.1464 0.0930 0.0811 0.0682 0.0588
0.0519 0.0392 0.0160 0.0173 0.0267 0.0234 0.0210 0.0303
free energy = -0.873868756446E+02 energy without entropy= -0.865942251733E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 20) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.2619200E-02 (-0.8523124E-03)
number of electron 98.0000006 magnetization
augmentation part 8.7862766 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2669
2.1852 0.7425 0.7425 0.3066 0.2233 0.2233 0.1356 0.0842 0.0769 0.0670
0.0588 0.0519 0.0392 0.0160 0.0173 0.0267 0.0234 0.0210 0.0303
free energy = -0.873842564450E+02 energy without entropy= -0.865928437915E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 21) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.3809450E-03 (-0.1360451E-03)
number of electron 98.0000006 magnetization
augmentation part 8.7859454 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2796
2.2381 0.7105 0.7105 0.7030 0.2239 0.2239 0.1551 0.1156 0.0841 0.0743
0.0673 0.0588 0.0519 0.0392 0.0160 0.0173 0.0267 0.0234 0.0210 0.0303
free energy = -0.873846373900E+02 energy without entropy= -0.865970582791E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 22) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1646412E-03 (-0.1262664E-03)
number of electron 98.0000006 magnetization
augmentation part 8.7853537 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2898
2.3012 0.8170 0.8170 0.7639 0.2247 0.2247 0.1961 0.1342 0.0973 0.0832
0.0749 0.0668 0.0588 0.0519 0.0392 0.0160 0.0173 0.0267 0.0234 0.0210
0.0303
free energy = -0.873848020312E+02 energy without entropy= -0.865916094142E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 23) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.2625196E-04 (-0.1700767E-03)
number of electron 98.0000006 magnetization
augmentation part 8.7838884 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2979
2.3577 0.9275 0.9275 0.7562 0.2834 0.2245 0.2245 0.1491 0.1170 0.0845
0.0782 0.0731 0.0671 0.0588 0.0519 0.0392 0.0160 0.0173 0.0267 0.0234
0.0210 0.0303
free energy = -0.873847757792E+02 energy without entropy= -0.865903314507E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 24) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.4150021E-04 (-0.6606467E-04)
number of electron 98.0000006 magnetization
augmentation part 8.7814918 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3157
2.4155 1.1185 1.1185 0.7225 0.4502 0.2235 0.2235 0.1710 0.1322 0.1017
0.0840 0.0761 0.0721 0.0669 0.0588 0.0519 0.0392 0.0160 0.0173 0.0210
0.0234 0.0267 0.0303
free energy = -0.873847342790E+02 energy without entropy= -0.865896969396E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 25) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) : 0.3494074E-03 (-0.6925865E-04)
number of electron 98.0000006 magnetization
augmentation part 8.7834562 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3121
2.4310 1.1570 1.1570 0.7154 0.4893 0.2235 0.2235 0.1765 0.1350 0.1060
0.0957 0.0830 0.0755 0.0705 0.0670 0.0588 0.0519 0.0392 0.0160 0.0173
0.0210 0.0234 0.0267 0.0303
free energy = -0.873843848716E+02 energy without entropy= -0.865922406912E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 26) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.9221045E-04 (-0.3010314E-04)
number of electron 98.0000006 magnetization
augmentation part 8.7843918 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3165
2.4506 1.0991 1.0991 0.7686 0.5968 0.3812 0.2235 0.2235 0.1737 0.1347
0.1058 0.0840 0.0778 0.0741 0.0692 0.0668 0.0588 0.0519 0.0392 0.0160
0.0173 0.0267 0.0210 0.0234 0.0303
free energy = -0.873844770820E+02 energy without entropy= -0.865924048927E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 27) ---------------------------------------
eigenvalue-minimisations : 81
total energy-change (2. order) :-0.5805478E-04 (-0.5562139E-05)
number of electron 98.0000006 magnetization
augmentation part 8.7835457 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3155
2.4526 1.0584 1.0584 0.9239 0.6550 0.4233 0.2236 0.2236 0.1743 0.1370
0.1169 0.1009 0.0841 0.0777 0.0741 0.0588 0.0670 0.0682 0.0519 0.0392
0.0160 0.0173 0.0267 0.0210 0.0234 0.0303
free energy = -0.873845351368E+02 energy without entropy= -0.865934449987E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 28) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) : 0.7725264E-05 (-0.4044762E-05)
number of electron 98.0000006 magnetization
augmentation part 8.7835457 magnetization
free energy = -0.873845274116E+02 energy without entropy= -0.865931332217E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201 0.7089 0.6991
(the norm of the test charge is 1.0000)
1-112.1311 2 -79.6885 3 -41.3017 4 -42.0082 5 -41.3753
6 -42.7695 7 -41.5667 8 -42.2524 9 -42.5136 10 -46.0915
11 -41.4727 12 -41.2645 13 -41.6076 14 -42.2553 15 -40.7508
16 -41.1722 17 -41.1926 18 -41.3666 19 -40.7278 20 -41.5803
21 -42.7579 22 -41.4774 23 -41.1708 24 -41.5299 25 -41.6068
26 -41.2894 27 -41.3058 28 -41.2406 29 -75.4122 30 -74.7411
31 -74.7934 32 -74.8120 33 -61.8517 34 -60.3159 35 -62.5479
36 -59.7083 37 -61.8541 38 -62.7300 39 -62.7069 40 -62.5255
E-fermi : -5.5164 XC(G=0): -2.4982 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.6716 2.00000
2 -26.6153 2.00000
3 -26.5811 2.00000
4 -26.4490 2.00000
5 -26.3502 2.00000
6 -23.9769 2.00000
7 -20.3767 2.00000
8 -17.3070 2.00000
9 -17.0068 2.00000
10 -16.9775 2.00000
11 -16.6493 2.00000
12 -16.3214 2.00000
13 -15.8291 2.00000
14 -15.6313 2.00000
15 -14.0440 2.00000
16 -13.9915 2.00000
17 -13.9890 2.00000
18 -13.9060 2.00000
19 -11.7517 2.00000
20 -10.6206 2.00000
21 -10.4190 2.00000
22 -10.0485 2.00000
23 -9.9338 2.00000
24 -9.9035 2.00000
25 -9.7746 2.00000
26 -9.5905 2.00000
27 -9.4838 2.00000
28 -7.8921 2.00000
29 -7.7990 2.00000
30 -7.7085 2.00000
31 -7.5914 2.00000
32 -5.9090 2.01796
33 -5.7182 2.05209
34 -5.7047 2.03598
35 -5.6883 2.00767
36 -5.6711 1.96590
37 -5.6666 1.95300
38 -5.6373 1.84405
39 -5.6309 1.81492
40 -5.6200 1.75994
41 -5.6071 1.68707
42 -5.5906 1.58310
43 -5.5830 1.53089
44 -5.5617 1.37331
45 -5.5525 1.30018
46 -5.5394 1.19380
47 -5.5290 1.10664
48 -5.5264 1.08503
49 -5.5168 1.00386
50 -5.5064 0.91626
51 -5.4969 0.83619
52 -5.4913 0.78959
53 -5.4830 0.72184
54 -5.4733 0.64448
55 -5.4699 0.61851
56 -5.4579 0.52760
57 -5.4572 0.52265
58 -5.4360 0.37722
59 -5.4267 0.31914
60 -5.4127 0.24024
61 -5.3978 0.16642
62 -5.3911 0.13689
63 -5.3731 0.06921
64 -5.3642 0.04122
65 -5.3341 -0.02668
66 -5.3068 -0.05878
67 -5.2608 -0.07011
68 -5.2118 -0.05326
69 -5.1537 -0.02785
70 -5.0424 -0.00406
71 -5.0121 -0.00210
72 -3.3330 -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
-25.955 -0.039 0.066 -0.068 -0.005 8.069 0.019 -0.032
-0.039 -25.929 -0.044 -0.054 0.068 0.019 8.056 0.021
0.066 -0.044 -25.993 -0.016 0.069 -0.032 0.021 8.087
-0.068 -0.054 -0.016 -26.044 -0.027 0.032 0.026 0.008
-0.005 0.068 0.069 -0.027 -25.949 0.002 -0.033 -0.033
8.069 0.019 -0.032 0.032 0.002 2.191 -0.005 0.012
0.019 8.056 0.021 0.026 -0.033 -0.005 2.196 -0.007
-0.032 0.021 8.087 0.008 -0.033 0.012 -0.007 2.183
0.032 0.026 0.008 8.111 0.013 -0.013 -0.011 -0.003
0.002 -0.033 -0.033 0.013 8.066 0.000 0.013 0.013
-0.003 -0.004 -0.001 0.001 -0.003 0.010 0.013 0.004
0.012 0.014 0.004 0.003 0.012 -0.019 -0.023 -0.007
-0.001 -0.002 -0.002 -0.000 -0.003 0.008 0.008 0.006
-0.000 0.003 -0.002 -0.002 -0.000 -0.002 -0.012 0.006
0.003 -0.000 0.001 -0.002 -0.002 -0.012 -0.002 -0.003
-0.002 -0.002 -0.002 0.000 -0.004 0.013 0.014 0.010
0.000 0.005 -0.003 -0.003 -0.000 -0.003 -0.019 0.010
0.005 0.000 0.001 -0.003 -0.003 -0.019 -0.003 -0.005
total augmentation occupancy for first ion, spin component: 1
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0.003 2.003 0.001 -0.001 0.002 0.009 0.013 0.002 -0.005 0.008 -0.012 -0.013 0.078 -0.036 -0.022 -0.038
0.001 0.001 2.002 0.000 0.000 0.005 0.002 0.006 0.000 0.003 -0.004 -0.004 0.032 -0.010 -0.019 -0.016
-0.001 -0.001 0.000 2.002 0.000 -0.004 -0.005 0.000 0.006 -0.000 0.003 -0.000 -0.023 0.017 0.012 0.010
0.001 0.002 0.000 0.000 2.003 0.005 0.008 0.003 -0.000 0.011 -0.009 -0.011 0.070 -0.034 -0.019 -0.035
0.011 0.009 0.005 -0.004 0.005 0.028 0.016 0.013 -0.014 0.010 -0.034 -0.010 0.198 -0.055 -0.171 -0.057
0.008 0.013 0.002 -0.005 0.008 0.016 0.035 0.001 -0.014 0.022 -0.040 -0.012 0.238 -0.206 -0.050 -0.068
0.005 0.002 0.006 0.000 0.003 0.013 0.001 0.017 0.003 0.015 -0.017 -0.004 0.141 0.055 -0.061 -0.033
-0.004 -0.005 0.000 0.006 -0.000 -0.014 -0.014 0.003 0.016 0.005 0.032 0.006 -0.054 0.101 0.106 0.024
0.005 0.008 0.003 -0.000 0.011 0.010 0.022 0.015 0.005 0.038 -0.032 -0.008 0.275 -0.066 0.021 -0.066
-0.010 -0.012 -0.004 0.003 -0.009 -0.034 -0.040 -0.017 0.032 -0.032 2.005 0.016 -0.233 0.121 0.122 0.163
-0.011 -0.013 -0.004 -0.000 -0.011 -0.010 -0.012 -0.004 0.006 -0.008 0.016 0.006 -0.102 0.056 0.049 0.033
0.066 0.078 0.032 -0.023 0.070 0.198 0.238 0.141 -0.054 0.275 -0.233 -0.102 2.686 -0.904 -0.737 -0.682
-0.022 -0.036 -0.010 0.017 -0.034 -0.055 -0.206 0.055 0.101 -0.066 0.121 0.056 -0.904 1.456 0.175 0.275
-0.022 -0.022 -0.019 0.012 -0.019 -0.171 -0.050 -0.061 0.106 0.021 0.122 0.049 -0.737 0.175 1.252 0.226
-0.031 -0.038 -0.016 0.010 -0.035 -0.057 -0.068 -0.033 0.024 -0.066 0.163 0.033 -0.682 0.275 0.226 0.206
0.010 0.016 0.006 -0.007 0.016 0.030 0.048 -0.003 -0.031 0.015 -0.083 -0.020 0.274 -0.302 -0.154 -0.100
0.008 0.010 0.008 -0.005 0.010 0.040 0.029 0.008 -0.031 0.002 -0.077 -0.018 0.226 -0.154 -0.265 -0.086
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald -143.13774 -358.10871 238.46937 25.12504 -127.77552 213.10901
Hartree 1291.00593 865.04931 1674.69543 -22.28149 -54.53978 137.38665
E(xc) -347.97955 -346.67006 -348.03911 0.25097 -0.73183 0.30835
Local -2232.73012 -1555.20369 -2992.51177 29.93664 174.52910 -337.90201
n-local -11.16875 -3.38532 -2.97795 -3.30530 -3.85814 2.61641
augment 189.91595 188.93130 189.44908 0.05154 0.54529 -0.57124
Kinetic 1227.71418 1185.95773 1214.83023 -30.23565 11.18382 -16.43522
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -14.2722332 -11.3215860 -13.9768563 -0.4582451 -0.6470630 -1.4880334
in kB -6.7753032 -5.3745744 -6.6350822 -0.2175377 -0.3071732 -0.7063981
external PRESSURE = -6.2616533 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.743E+02 -.262E+03 0.946E+02 -.760E+02 0.265E+03 -.967E+02 0.914E+00 -.320E+01 0.142E+01 0.622E-02 -.304E-01 0.230E-01
-.220E+02 0.485E+02 -.139E+01 0.226E+02 -.487E+02 0.185E+01 -.672E+00 0.189E+00 -.612E+00 -.876E-02 -.751E-02 0.148E-01
0.913E+01 0.191E+01 -.727E+01 -.109E+02 -.590E+01 0.937E+01 0.178E+01 0.407E+01 -.213E+01 0.292E-02 -.217E-02 -.144E-02
0.400E+01 0.139E+02 -.119E+02 -.399E+01 -.141E+02 0.124E+02 -.474E-01 0.440E+00 -.106E+01 0.279E-02 0.206E-02 -.165E-02
0.248E+01 -.276E+01 -.174E+01 -.260E+01 0.274E+01 0.162E+01 -.313E-02 0.433E-02 -.136E-01 0.259E-02 0.118E-02 0.257E-02
-.109E+02 0.236E+02 0.287E+02 0.134E+02 -.257E+02 -.325E+02 -.266E+01 0.239E+01 0.388E+01 0.545E-02 -.240E-02 -.202E-03
-.327E+01 -.636E+01 -.303E+01 0.327E+01 0.634E+01 0.293E+01 0.106E-01 0.300E-01 -.168E-01 -.229E-02 -.230E-02 0.108E-02
0.784E+01 0.243E+01 0.181E+02 -.807E+01 -.124E+01 -.207E+02 0.257E+00 -.133E+01 0.293E+01 0.384E-02 0.275E-02 -.420E-02
0.302E+02 -.981E+01 0.901E+01 -.326E+02 0.107E+02 -.967E+01 0.400E+01 -.129E+01 0.872E+00 -.136E-01 0.392E-02 -.285E-02
0.175E+02 0.786E+02 -.130E+02 -.199E+02 -.858E+02 0.137E+02 0.251E+01 0.715E+01 -.697E+00 -.325E-02 0.535E-02 -.912E-02
-.164E+02 0.202E+02 -.133E+02 0.200E+02 -.220E+02 0.164E+02 -.364E+01 0.175E+01 -.308E+01 0.537E-03 0.132E-02 -.124E-03
0.437E+01 0.750E+01 0.209E+01 -.432E+01 -.743E+01 -.197E+01 0.310E-01 -.939E-02 0.985E-02 0.193E-02 0.669E-04 0.135E-02
0.962E+01 0.105E+02 0.317E+01 -.143E+02 -.119E+02 -.414E+01 0.471E+01 0.144E+01 0.989E+00 -.171E-02 0.647E-04 -.309E-02
0.472E+01 0.125E+02 -.472E+01 -.457E+01 -.135E+02 0.694E+01 -.154E+00 0.919E+00 -.191E+01 0.322E-02 0.261E-02 -.371E-02
0.290E+01 0.179E+01 -.570E+01 -.465E+01 -.620E+01 0.703E+01 0.179E+01 0.449E+01 -.138E+01 -.114E-02 -.280E-02 -.823E-03
0.999E+01 0.708E+01 -.276E+01 -.121E+02 -.109E+02 0.461E+01 0.225E+01 0.394E+01 -.193E+01 -.149E-02 0.245E-02 -.183E-02
-.108E+01 -.366E+01 -.439E+00 0.108E+01 0.364E+01 0.429E+00 0.290E-02 0.509E-02 0.106E-01 -.822E-03 0.145E-03 -.382E-03
0.336E+01 -.670E+01 -.312E+00 -.329E+01 0.657E+01 0.330E+00 0.235E-01 -.154E-01 -.314E-01 0.210E-02 -.182E-02 0.212E-03
-.108E+02 -.306E+02 0.723E+01 0.125E+02 0.350E+02 -.867E+01 -.179E+01 -.441E+01 0.150E+01 -.131E-02 -.306E-02 0.977E-04
-.282E+02 -.224E+00 -.232E+01 0.330E+02 0.167E+01 0.329E+01 -.470E+01 -.141E+01 -.976E+00 -.243E-02 -.442E-03 -.331E-02
-.510E+02 -.160E+02 -.453E+02 0.543E+02 0.178E+02 0.480E+02 -.273E+01 -.267E+01 -.225E+01 -.773E-02 -.342E-02 -.506E-02
0.137E+02 0.724E+01 0.972E+01 -.173E+02 -.556E+01 -.127E+02 0.364E+01 -.171E+01 0.299E+01 0.132E-02 0.201E-02 -.955E-03
-.836E+01 -.240E+02 0.117E+02 0.105E+02 0.277E+02 -.136E+02 -.227E+01 -.394E+01 0.198E+01 -.606E-03 0.156E-02 -.142E-02
0.506E+01 0.131E+01 -.147E+00 -.475E+01 -.113E+01 0.253E+00 0.287E-01 0.156E-01 0.634E-01 0.394E-02 0.452E-03 -.231E-02
0.293E+01 -.101E+02 -.561E+00 -.322E+01 0.990E+01 0.495E+00 -.355E-01 -.102E-01 0.273E-01 0.382E-02 -.262E-02 -.553E-03
-.460E+01 -.297E+02 0.997E+01 0.634E+01 0.337E+02 -.121E+02 -.175E+01 -.410E+01 0.216E+01 0.238E-02 -.221E-02 -.145E-02
0.277E+01 0.162E+01 0.118E+01 -.274E+01 -.154E+01 -.109E+01 0.162E-01 -.533E-01 -.239E-01 0.131E-02 0.226E-02 0.234E-02
-.147E+01 -.299E+01 -.552E+00 0.159E+01 0.307E+01 0.585E+00 -.886E-02 0.140E-01 -.158E-01 -.173E-02 -.321E-03 -.466E-03
0.252E+01 0.136E+03 -.440E+02 -.459E+01 -.141E+03 0.448E+02 0.198E+01 0.442E+01 -.115E+01 -.311E-01 -.174E-02 -.477E-01
0.590E+01 0.192E+02 -.105E+02 -.623E+01 -.193E+02 0.104E+02 0.556E+00 0.196E+00 0.374E-01 0.153E-02 0.195E-03 -.627E-03
0.125E+02 -.412E+02 -.203E+01 -.129E+02 0.420E+02 0.221E+01 0.430E+00 -.137E+01 -.231E+00 0.125E-01 -.506E-02 0.129E-01
0.478E+02 0.267E+02 0.673E+02 -.490E+02 -.265E+02 -.698E+02 0.138E+01 -.106E+00 0.280E+01 0.391E-02 -.212E-02 0.749E-02
0.349E+02 0.186E+02 -.150E+02 -.435E+02 -.125E+02 0.290E+02 0.856E+01 -.584E+01 -.140E+02 0.160E-01 -.110E-02 0.112E-01
-.981E+02 -.173E+03 0.939E+01 0.108E+03 0.198E+03 -.111E+02 -.105E+02 -.251E+02 0.167E+01 -.220E-01 -.151E-01 -.193E-01
0.241E+02 0.530E+01 -.139E+02 -.238E+02 -.594E+01 0.139E+02 -.582E+00 0.894E+00 0.615E-01 0.849E-02 -.132E-02 -.592E-02
-.628E+02 0.153E+03 -.761E+02 0.582E+02 -.163E+03 0.734E+02 0.464E+01 0.101E+02 0.298E+01 -.568E-02 0.126E-01 -.134E-02
-.169E+02 0.135E+02 -.280E+01 0.310E+02 -.191E+02 0.708E+01 -.152E+02 0.599E+01 -.458E+01 -.583E-02 0.140E-02 0.325E-03
-.105E+02 0.191E+02 0.389E+00 0.108E+02 -.193E+02 -.600E+00 -.386E+00 0.270E+00 0.347E+00 -.492E-02 0.387E-03 0.106E-02
0.176E+02 -.107E+02 0.875E+01 -.176E+02 0.112E+02 -.879E+01 -.102E+00 -.631E+00 0.121E+00 0.218E-01 -.311E-03 -.625E-02
0.394E+01 0.811E+01 0.655E+01 -.398E+01 -.795E+01 -.676E+01 0.708E-01 -.250E+00 0.336E+00 -.219E-02 0.167E-03 -.529E-02
-----------------------------------------------------------------------------------------------
0.770E+01 0.882E+01 0.897E+01 -.129E-13 -.622E-14 -.577E-13 -.768E+01 -.877E+01 -.892E+01 -.994E-02 -.453E-01 -.530E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.73600 7.41664 7.85737 -0.817570 0.706462 -0.696940
-9.06351 -0.03980 24.57493 -0.106924 0.042954 -0.136930
3.39899 4.89569 3.56368 0.026346 0.072874 -0.031667
2.45710 13.22971 3.72391 -0.041729 0.253466 -0.578365
1.18312 9.52960 8.66920 -0.122004 -0.015341 -0.138441
2.56551 0.61911 9.69953 -0.084683 0.303018 0.038638
7.18749 4.80075 12.46160 0.005701 0.008722 -0.120764
2.34130 14.02273 1.88464 0.034602 -0.127059 0.259506
11.05507 3.73474 3.67936 1.547115 -0.387871 0.208593
5.48626 15.46570 0.69040 0.026214 -0.017601 0.024708
5.61523 14.39498 4.78527 -0.012314 -0.032412 0.012973
-0.33422 15.46910 7.36277 0.079886 0.062544 0.132999
6.48219 1.62162 4.06058 0.011900 0.034595 0.016143
2.40091 13.66761 2.66723 0.001664 -0.096732 0.308788
6.43320 5.07904 1.50962 0.042009 0.077918 -0.048235
12.38995 5.83955 1.78326 0.095960 0.156527 -0.081996
7.08738 9.25024 14.65882 0.000672 -0.012455 -0.000058
0.85122 4.92835 6.59014 0.090778 -0.151502 -0.012849
6.70341 5.74785 1.29221 -0.030988 0.001878 0.061445
7.18765 1.83613 4.20965 0.051223 0.035585 -0.006961
9.12579 6.55387 9.22877 0.526478 -0.893656 0.425517
5.07391 14.65347 4.33345 -0.042362 -0.032706 0.000628
12.73571 6.44276 1.48338 -0.095731 -0.156329 0.081427
14.11517 3.07364 -0.73153 0.338964 0.199933 0.166760
1.98159 4.83061 13.94554 -0.324351 -0.247430 -0.039544
3.66813 5.52248 3.23563 -0.004791 -0.070032 0.029936
5.57286 11.58395 7.70655 0.052465 0.023094 0.064887
13.49637 9.25482 5.94626 0.109433 0.095551 0.016680
5.81432 1.41633 0.58592 -0.120638 0.188467 -0.377113
12.13194 -12.44339 -19.48905 0.223173 0.078840 0.010217
0.81112 19.34986 40.42907 0.103142 -0.570867 -0.033278
49.62659 -43.60180 28.60560 0.181739 0.108640 0.241073
1.99304 1.12891 10.55426 -0.036783 0.186469 -0.031333
6.24857 2.52089 0.47704 -0.153108 -0.306776 -0.042751
3.61990 2.49050 4.65566 -0.238810 0.246025 -0.005070
8.44747 5.77572 8.69570 0.028199 0.031028 0.252105
12.18483 3.36278 3.93474 -1.179938 0.396169 -0.294343
37.03388 2.94351 -8.18040 -0.115729 0.045512 0.137073
15.65441 3.83179 17.58673 -0.077630 -0.147996 0.067165
-47.04902 56.87518 -12.40128 0.028420 -0.089506 0.119379
-----------------------------------------------------------------------------------
total drift: 0.007336 0.006168 0.001543
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -87.3845274116 eV
energy without entropy= -86.5931332217 energy(sigma->0) = -87.12072935
d Force =-0.7239417E-01[-0.714E-01,-0.734E-01] d Energy =-0.7114299E-01-0.125E-02
d Force = 0.1606706E+00[-0.189E+00, 0.510E+00] d Ewald = 0.1614662E+00-0.796E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.382E+00 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 57.0257
eigenvalue spectrum of G is595.5372 94.6885 94.6885 24.9209 19.9868 4.9181 4.9181 4.5339 4.5339 2.5450
2.5450 1.0437 0.2289 0.1486 0.1486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 1) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.1257107E+00 (-0.1218560E+01)
number of electron 97.9999999 magnetization
augmentation part 8.7820366 magnetization
free energy = -0.875102458540E+02 energy without entropy= -0.867379091320E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 2) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.8290718E+00 (-0.2809426E+00)
number of electron 97.9999994 magnetization
augmentation part 9.0192175 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0817
0.0817
free energy = -0.883393176078E+02 energy without entropy= -0.876465526979E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 3) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.6257957E-01 (-0.3170528E+00)
number of electron 98.0000008 magnetization
augmentation part 8.4606047 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0714
0.1189 0.0239
free energy = -0.882767380406E+02 energy without entropy= -0.877139943498E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 4) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.6292631E+00 (-0.1868306E+00)
number of electron 97.9999998 magnetization
augmentation part 8.6672248 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0604
0.1209 0.0410 0.0195
free energy = -0.876474749474E+02 energy without entropy= -0.869914847757E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 5) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.5317214E-02 (-0.7452625E-01)
number of electron 97.9999999 magnetization
augmentation part 8.9119830 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0579
0.0950 0.0950 0.0254 0.0161
free energy = -0.876421577331E+02 energy without entropy= -0.870387693147E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 6) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.1197038E+00 (-0.2901953E-01)
number of electron 97.9999999 magnetization
augmentation part 8.7977382 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0576
0.1016 0.1016 0.0476 0.0216 0.0156
free energy = -0.875224539614E+02 energy without entropy= -0.867499650532E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 7) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.3583984E-02 (-0.1508868E-01)
number of electron 97.9999998 magnetization
augmentation part 8.7587454 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0827
0.1753 0.1753 0.0815 0.0281 0.0205 0.0155
free energy = -0.875260379452E+02 energy without entropy= -0.867783195689E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 8) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.4484399E-01 (-0.2718544E-01)
number of electron 98.0000001 magnetization
augmentation part 8.7946143 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0937
0.2334 0.2334 0.0901 0.0383 0.0256 0.0197 0.0154
free energy = -0.875708819394E+02 energy without entropy= -0.868532109825E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 9) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.1933117E-01 (-0.2396164E-01)
number of electron 97.9999996 magnetization
augmentation part 8.6631998 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0875
0.2418 0.2418 0.0923 0.0436 0.0266 0.0155 0.0205 0.0181
free energy = -0.875515507723E+02 energy without entropy= -0.867498243829E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 10) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.3396197E-01 (-0.1842994E-01)
number of electron 98.0000000 magnetization
augmentation part 8.8411015 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0918
0.2262 0.2262 0.1719 0.0867 0.0385 0.0262 0.0199 0.0155 0.0155
free energy = -0.875175888072E+02 energy without entropy= -0.867505882187E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 11) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.1155945E-01 (-0.8699025E-02)
number of electron 97.9999998 magnetization
augmentation part 8.7848284 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1101
0.4261 0.2188 0.2188 0.0895 0.0412 0.0307 0.0254 0.0199 0.0153 0.0153
free energy = -0.875291482612E+02 energy without entropy= -0.867363487167E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 12) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.5171736E-02 (-0.1350134E-01)
number of electron 97.9999999 magnetization
augmentation part 8.8253576 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1376
0.7616 0.2339 0.2339 0.0919 0.0571 0.0380 0.0261 0.0200 0.0211 0.0153
0.0153
free energy = -0.875343199969E+02 energy without entropy= -0.868017492722E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 13) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.1197421E-01 (-0.1101932E-01)
number of electron 97.9999999 magnetization
augmentation part 8.7675350 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1588
1.0574 0.2368 0.2368 0.1097 0.0841 0.0465 0.0368 0.0262 0.0200 0.0208
0.0153 0.0153
free energy = -0.875223457885E+02 energy without entropy= -0.867547672257E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 14) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2947346E-02 (-0.3142855E-02)
number of electron 97.9999999 magnetization
augmentation part 8.7932044 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1600
1.1365 0.2518 0.1822 0.1822 0.0884 0.0613 0.0434 0.0369 0.0261 0.0200
0.0207 0.0153 0.0153
free energy = -0.875193984426E+02 energy without entropy= -0.867544451110E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 15) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.1166462E-02 (-0.1770687E-02)
number of electron 97.9999999 magnetization
augmentation part 8.8010109 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1826
1.2885 0.4646 0.2087 0.2087 0.0948 0.0806 0.0458 0.0373 0.0305 0.0261
0.0200 0.0207 0.0153 0.0153
free energy = -0.875205649048E+02 energy without entropy= -0.867551831762E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 16) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1867683E-02 (-0.1045254E-02)
number of electron 97.9999999 magnetization
augmentation part 8.7886752 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2233
1.6688 0.7412 0.2219 0.2219 0.1199 0.0909 0.0749 0.0454 0.0372 0.0298
0.0261 0.0200 0.0207 0.0153 0.0153
free energy = -0.875186972222E+02 energy without entropy= -0.867470875894E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 17) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.3141375E-03 (-0.5645904E-03)
number of electron 97.9999999 magnetization
augmentation part 8.7986693 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2341
1.8797 0.8121 0.2242 0.2242 0.1468 0.0941 0.0836 0.0713 0.0453 0.0372
0.0297 0.0261 0.0200 0.0207 0.0153 0.0153
free energy = -0.875190113597E+02 energy without entropy= -0.867450657701E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 18) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.7690069E-03 (-0.5401101E-03)
number of electron 97.9999999 magnetization
augmentation part 8.7874673 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2360
1.9686 0.8380 0.2209 0.2209 0.2112 0.1130 0.0917 0.0771 0.0611 0.0453
0.0372 0.0298 0.0261 0.0200 0.0207 0.0153 0.0153
free energy = -0.875182423528E+02 energy without entropy= -0.867456225751E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 19) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.3058594E-06 (-0.1812188E-03)
number of electron 97.9999999 magnetization
augmentation part 8.7915138 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2648
2.1641 0.9291 0.5595 0.2214 0.2214 0.1438 0.0992 0.0879 0.0742 0.0563
0.0453 0.0372 0.0297 0.0261 0.0207 0.0200 0.0153 0.0153
free energy = -0.875182426587E+02 energy without entropy= -0.867449420967E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 20) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.3746310E-04 (-0.6525481E-04)
number of electron 97.9999999 magnetization
augmentation part 8.7888059 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2672
2.2075 0.9395 0.6481 0.2242 0.2242 0.1658 0.1419 0.0970 0.0882 0.0742
0.0561 0.0453 0.0372 0.0297 0.0261 0.0207 0.0200 0.0153 0.0153
free energy = -0.875182801218E+02 energy without entropy= -0.867416662820E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 21) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) : 0.4987336E-04 (-0.1818922E-04)
number of electron 97.9999999 magnetization
augmentation part 8.7886599 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2691
2.2314 0.9151 0.7291 0.2515 0.2314 0.2314 0.1476 0.1200 0.0979 0.0877
0.0742 0.0561 0.0453 0.0372 0.0297 0.0261 0.0207 0.0200 0.0153 0.0153
free energy = -0.875182302484E+02 energy without entropy= -0.867431342674E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 22) ---------------------------------------
eigenvalue-minimisations : 81
total energy-change (2. order) :-0.6042997E-05 (-0.1234511E-04)
number of electron 97.9999999 magnetization
augmentation part 8.7888427 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2751
2.2592 0.8783 0.8783 0.3941 0.2261 0.2261 0.1672 0.1400 0.0983 0.0878
0.0827 0.0742 0.0561 0.0453 0.0372 0.0297 0.0261 0.0200 0.0207 0.0153
0.0153
free energy = -0.875182362914E+02 energy without entropy= -0.867440844731E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 23) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.3726072E-06 (-0.1311314E-04)
number of electron 97.9999999 magnetization
augmentation part 8.7885540 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2826
2.2953 0.9583 0.9583 0.4850 0.2241 0.2241 0.2158 0.1449 0.1167 0.0972
0.0880 0.0742 0.0694 0.0561 0.0453 0.0372 0.0297 0.0261 0.0153 0.0153
0.0200 0.0207
free energy = -0.875182366640E+02 energy without entropy= -0.867435934440E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 24) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) : 0.1563783E-04 (-0.5390693E-05)
number of electron 97.9999999 magnetization
augmentation part 8.7885288 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3173
2.4004 1.1651 1.1651 0.6794 0.4124 0.2247 0.2247 0.1775 0.1429 0.1109
0.0975 0.0879 0.0742 0.0683 0.0561 0.0453 0.0372 0.0297 0.0261 0.0153
0.0153 0.0200 0.0207
free energy = -0.875182210262E+02 energy without entropy= -0.867439652634E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 25) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.1157499E-04 (-0.1878432E-05)
number of electron 97.9999999 magnetization
augmentation part 8.7882239 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3162
2.4399 1.2195 1.2195 0.7062 0.4222 0.2248 0.2248 0.1818 0.1427 0.1157
0.0994 0.0957 0.0880 0.0742 0.0681 0.0561 0.0453 0.0372 0.0297 0.0261
0.0153 0.0153 0.0200 0.0207
free energy = -0.875182326012E+02 energy without entropy= -0.867443852497E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 26) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) : 0.4458255E-05 (-0.1714094E-05)
number of electron 97.9999999 magnetization
augmentation part 8.7882239 magnetization
free energy = -0.875182281429E+02 energy without entropy= -0.867442698220E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201 0.7089 0.6991
(the norm of the test charge is 1.0000)
1-112.1274 2 -79.6894 3 -41.3228 4 -42.0213 5 -41.3777
6 -42.7908 7 -41.5651 8 -42.2208 9 -42.6101 10 -46.1497
11 -41.4821 12 -41.2654 13 -41.6115 14 -42.2206 15 -40.7721
16 -41.2037 17 -41.1907 18 -41.3642 19 -40.7502 20 -41.5841
21 -42.7598 22 -41.4867 23 -41.2018 24 -41.5312 25 -41.6147
26 -41.3107 27 -41.3119 28 -41.2415 29 -75.4156 30 -74.7428
31 -74.7963 32 -74.8106 33 -61.8399 34 -60.3081 35 -62.5492
36 -59.6769 37 -61.8281 38 -62.7296 39 -62.7105 40 -62.5239
E-fermi : -5.5154 XC(G=0): -2.4977 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.6689 2.00000
2 -26.6143 2.00000
3 -26.5716 2.00000
4 -26.4455 2.00000
5 -26.3447 2.00000
6 -24.0029 2.00000
7 -20.3764 2.00000
8 -17.3101 2.00000
9 -17.0068 2.00000
10 -16.9754 2.00000
11 -16.6889 2.00000
12 -16.3072 2.00000
13 -15.8383 2.00000
14 -15.7019 2.00000
15 -14.0431 2.00000
16 -13.9883 2.00000
17 -13.9878 2.00000
18 -13.9056 2.00000
19 -11.7440 2.00000
20 -10.6234 2.00000
21 -10.4762 2.00000
22 -10.0645 2.00000
23 -9.9423 2.00000
24 -9.9285 2.00000
25 -9.7881 2.00000
26 -9.6048 2.00000
27 -9.4993 2.00000
28 -7.8555 2.00000
29 -7.7990 2.00000
30 -7.7047 2.00000
31 -7.5864 2.00000
32 -5.9182 2.01528
33 -5.7166 2.05152
34 -5.7064 2.03957
35 -5.6908 2.01442
36 -5.6742 1.97711
37 -5.6689 1.96257
38 -5.6393 1.85740
39 -5.6337 1.83231
40 -5.6210 1.77016
41 -5.6071 1.69306
42 -5.5908 1.59082
43 -5.5828 1.53609
44 -5.5604 1.37074
45 -5.5521 1.30514
46 -5.5388 1.19691
47 -5.5282 1.10827
48 -5.5256 1.08637
49 -5.5152 0.99886
50 -5.5049 0.91171
51 -5.4947 0.82600
52 -5.4900 0.78736
53 -5.4818 0.72011
54 -5.4721 0.64336
55 -5.4687 0.61658
56 -5.4564 0.52416
57 -5.4560 0.52150
58 -5.4345 0.37364
59 -5.4221 0.29791
60 -5.4087 0.22435
61 -5.3972 0.16816
62 -5.3883 0.12941
63 -5.3682 0.05631
64 -5.3600 0.03219
65 -5.3324 -0.02777
66 -5.3046 -0.05971
67 -5.2507 -0.06831
68 -5.2086 -0.05222
69 -5.1480 -0.02612
70 -5.0383 -0.00380
71 -4.9944 -0.00143
72 -3.3503 -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
-25.954 -0.038 0.069 -0.070 -0.004 8.068 0.018 -0.033
-0.038 -25.925 -0.045 -0.056 0.070 0.018 8.054 0.022
0.069 -0.045 -25.988 -0.015 0.070 -0.033 0.022 8.084
-0.070 -0.056 -0.015 -26.041 -0.025 0.034 0.027 0.008
-0.004 0.070 0.070 -0.025 -25.947 0.002 -0.034 -0.033
8.068 0.018 -0.033 0.034 0.002 2.192 -0.005 0.013
0.018 8.054 0.022 0.027 -0.034 -0.005 2.197 -0.008
-0.033 0.022 8.084 0.008 -0.033 0.013 -0.008 2.184
0.034 0.027 0.008 8.110 0.013 -0.014 -0.011 -0.003
0.002 -0.034 -0.033 0.013 8.065 0.000 0.014 0.013
-0.003 -0.004 -0.001 0.001 -0.003 0.011 0.013 0.003
0.012 0.014 0.004 0.003 0.012 -0.019 -0.024 -0.006
-0.002 -0.002 -0.002 -0.000 -0.003 0.008 0.008 0.006
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0.003 -0.000 0.001 -0.002 -0.002 -0.012 -0.002 -0.003
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0.000 0.004 -0.003 -0.003 -0.000 -0.003 -0.019 0.010
0.004 0.000 0.001 -0.003 -0.003 -0.019 -0.003 -0.005
total augmentation occupancy for first ion, spin component: 1
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0.003 2.003 0.001 -0.001 0.002 0.009 0.013 0.002 -0.005 0.008 -0.012 -0.013 0.080 -0.036 -0.023 -0.039
0.001 0.001 2.002 0.000 0.000 0.005 0.002 0.006 0.000 0.003 -0.003 -0.004 0.031 -0.009 -0.020 -0.015
-0.001 -0.001 0.000 2.002 0.000 -0.004 -0.005 0.000 0.005 -0.000 0.003 -0.000 -0.024 0.018 0.012 0.010
0.001 0.002 0.000 0.000 2.003 0.005 0.008 0.003 -0.000 0.011 -0.009 -0.011 0.068 -0.035 -0.018 -0.033
0.011 0.009 0.005 -0.004 0.005 0.028 0.016 0.013 -0.014 0.010 -0.034 -0.010 0.198 -0.054 -0.168 -0.057
0.009 0.013 0.002 -0.005 0.008 0.016 0.035 0.002 -0.013 0.023 -0.041 -0.012 0.240 -0.206 -0.050 -0.068
0.004 0.002 0.006 0.000 0.003 0.013 0.002 0.017 0.003 0.015 -0.016 -0.004 0.140 0.053 -0.062 -0.033
-0.004 -0.005 0.000 0.005 -0.000 -0.014 -0.013 0.003 0.016 0.005 0.032 0.006 -0.054 0.097 0.102 0.023
0.005 0.008 0.003 -0.000 0.011 0.010 0.023 0.015 0.005 0.038 -0.031 -0.008 0.275 -0.070 0.016 -0.066
-0.010 -0.012 -0.003 0.003 -0.009 -0.034 -0.041 -0.016 0.032 -0.031 2.005 0.016 -0.231 0.126 0.127 0.162
-0.011 -0.013 -0.004 -0.000 -0.011 -0.010 -0.012 -0.004 0.006 -0.008 0.016 0.006 -0.102 0.055 0.047 0.033
0.069 0.080 0.031 -0.024 0.068 0.198 0.240 0.140 -0.054 0.275 -0.231 -0.102 2.681 -0.917 -0.745 -0.681
-0.022 -0.036 -0.009 0.018 -0.035 -0.054 -0.206 0.053 0.097 -0.070 0.126 0.055 -0.917 1.449 0.166 0.275
-0.020 -0.023 -0.020 0.012 -0.018 -0.168 -0.050 -0.062 0.102 0.016 0.127 0.047 -0.745 0.166 1.222 0.224
-0.033 -0.039 -0.015 0.010 -0.033 -0.057 -0.068 -0.033 0.023 -0.066 0.162 0.033 -0.681 0.275 0.224 0.204
0.010 0.015 0.006 -0.008 0.017 0.029 0.048 -0.002 -0.030 0.016 -0.084 -0.019 0.274 -0.296 -0.147 -0.099
0.007 0.010 0.009 -0.005 0.009 0.039 0.028 0.008 -0.030 0.003 -0.078 -0.017 0.223 -0.147 -0.256 -0.084
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald -138.15676 -362.09931 239.93497 24.30020 -129.54665 214.93708
Hartree 1294.43115 862.29848 1677.11497 -23.82176 -56.32695 138.91866
E(xc) -348.07324 -346.78117 -348.12937 0.25090 -0.73291 0.31323
Local -2240.69234 -1548.19424 -2996.68814 32.77462 178.23127 -341.51254
n-local -11.57329 -3.69605 -3.12009 -3.44578 -4.06147 2.58299
augment 189.90467 188.93134 189.43312 0.07031 0.57458 -0.58757
Kinetic 1228.15605 1186.75142 1215.35860 -30.45719 11.21275 -16.13995
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -13.8958937 -10.6816489 -13.9880648 -0.3286969 -0.6493767 -1.4881037
in kB -6.5966477 -5.0707839 -6.6404031 -0.1560388 -0.3082716 -0.7064314
external PRESSURE = -6.1026116 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.738E+02 -.261E+03 0.948E+02 -.754E+02 0.265E+03 -.968E+02 0.727E+00 -.335E+01 0.131E+01 0.146E-01 0.103E-01 -.141E-01
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0.243E+01 -.275E+01 -.177E+01 -.256E+01 0.273E+01 0.164E+01 -.395E-02 0.431E-02 -.143E-01 -.650E-03 0.368E-03 -.952E-03
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0.174E+02 -.106E+02 0.876E+01 -.174E+02 0.111E+02 -.878E+01 -.160E+00 -.627E+00 0.511E-01 -.134E-01 -.847E-03 0.598E-02
0.396E+01 0.807E+01 0.657E+01 -.400E+01 -.791E+01 -.680E+01 0.709E-01 -.250E+00 0.336E+00 -.871E-03 -.869E-03 0.502E-02
-----------------------------------------------------------------------------------------------
0.787E+01 0.925E+01 0.917E+01 0.622E-13 -.320E-13 -.551E-13 -.789E+01 -.919E+01 -.916E+01 0.302E-01 -.492E-01 -.175E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.73600 7.41664 7.85737 -0.807969 0.699477 -0.692459
-9.06482 -0.04503 24.55800 -0.103086 0.037021 -0.152543
3.39890 4.89792 3.56328 -0.010095 -0.012092 0.013480
2.45732 13.23157 3.71625 -0.048910 0.285045 -0.640645
1.17107 9.52861 8.65617 -0.131137 -0.015837 -0.147060
2.56279 0.62848 9.70302 -0.053516 0.279768 -0.022222
7.18807 4.80155 12.45550 0.007076 0.010803 -0.125108
2.34458 14.02520 1.87743 0.041955 -0.193902 0.433278
11.07415 3.73100 3.68234 1.312966 -0.309546 0.150084
5.48640 15.46700 0.69055 -0.051304 -0.236313 0.046218
5.61392 14.39472 4.78487 0.015672 -0.045263 0.036887
-0.32875 15.46895 7.36504 0.078358 0.064149 0.133198
6.48332 1.62331 4.06106 0.009326 0.033195 0.015717
2.39935 13.66841 2.68207 0.002177 -0.062013 0.196188
6.43453 5.08139 1.50803 0.006063 -0.011709 -0.019491
12.39108 5.84209 1.78193 0.021588 0.026982 -0.017635
7.08741 9.24977 14.65818 0.000534 -0.012376 0.000082
0.85956 4.91867 6.58162 0.096016 -0.157700 -0.016159
6.70259 5.74894 1.29434 0.004521 0.089104 0.032413
7.18904 1.83751 4.20879 0.053887 0.035206 -0.007437
9.14115 6.52592 9.24234 0.581663 -0.803713 0.472886
5.07275 14.65193 4.33406 -0.070118 -0.018381 -0.023367
12.73472 6.44153 1.48444 -0.021653 -0.026240 0.017077
14.13114 3.08229 -0.70180 0.359172 0.209699 0.188083
1.97207 4.82347 13.94555 -0.332395 -0.253390 -0.023838
3.66835 5.52127 3.23610 0.031496 0.014428 -0.014522
5.57636 11.60158 7.71384 0.050642 0.040464 0.070439
13.50591 9.26064 5.95127 0.117796 0.096933 0.025034
5.81071 1.41273 0.58085 -0.097383 0.258254 -0.376186
12.15138 -12.43974 -19.49272 0.250557 0.091845 0.003856
0.78691 19.32249 40.41985 0.091046 -0.608680 -0.043703
49.62186 -43.59921 28.60154 0.174183 0.105460 0.237211
1.99347 1.14154 10.55419 -0.085094 0.230480 0.034063
6.24681 2.51517 0.47811 -0.095997 -0.152887 -0.057511
3.62289 2.50338 4.66831 -0.216069 0.249901 0.015826
8.44822 5.78201 8.70365 -0.030819 -0.058688 0.206496
12.19087 3.36251 3.93261 -0.941942 0.316946 -0.236856
37.00951 2.93390 -8.18038 -0.136545 0.034927 0.127747
15.65049 3.82926 17.58114 -0.101051 -0.142781 0.041756
-47.04781 56.86984 -12.39405 0.028391 -0.088572 0.118724
-----------------------------------------------------------------------------------
total drift: 0.011312 0.006342 -0.003108
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -87.5182281429 eV
energy without entropy= -86.7442698220 energy(sigma->0) = -87.26024204
d Force = 0.1337569E+00[ 0.131E+00, 0.137E+00] d Energy = 0.1337007E+00 0.562E-04
d Force =-0.2455654E+01[-0.250E+01,-0.241E+01] d Ewald =-0.2455997E+01 0.344E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.324E+00 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 26.9832
eigenvalue spectrum of G is224.7808 86.5341 25.7390 25.7390 16.1162 7.2451 5.4569 5.4569 3.6186 2.1115
0.9705 0.3239 0.3239 0.1657 0.1657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.9056417E-01 (-0.1048004E+01)
number of electron 97.9999987 magnetization
augmentation part 8.7889064 magnetization
free energy = -0.876087967724E+02 energy without entropy= -0.868450038831E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 2) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1085598E+01 (-0.4161353E+00)
number of electron 97.9999989 magnetization
augmentation part 8.8827651 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0807
0.0807
free energy = -0.886943947637E+02 energy without entropy= -0.880837703263E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 3) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.5691606E+00 (-0.4396405E+00)
number of electron 97.9999992 magnetization
augmentation part 8.5188557 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0954
0.1659 0.0249
free energy = -0.892635553157E+02 energy without entropy= -0.889137816191E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 4) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.9878660E+00 (-0.5399864E+00)
number of electron 97.9999984 magnetization
augmentation part 8.7256501 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0807
0.1887 0.0267 0.0267
free energy = -0.882756893475E+02 energy without entropy= -0.877458519373E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 5) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.5408646E+00 (-0.7569732E-01)
number of electron 97.9999986 magnetization
augmentation part 9.0091651 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0680
0.1875 0.0429 0.0207 0.0207
free energy = -0.877348247191E+02 energy without entropy= -0.871895108590E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 6) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.4882086E-01 (-0.5013418E-01)
number of electron 97.9999990 magnetization
augmentation part 8.6248923 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0649
0.1645 0.0981 0.0225 0.0225 0.0168
free energy = -0.876860038550E+02 energy without entropy= -0.869471326890E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 7) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.8236261E-01 (-0.3538603E-01)
number of electron 97.9999987 magnetization
augmentation part 8.7995001 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0728
0.1494 0.1494 0.0750 0.0234 0.0234 0.0164
free energy = -0.876036412403E+02 energy without entropy= -0.868650583082E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 8) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.7521389E-01 (-0.3088683E-01)
number of electron 97.9999986 magnetization
augmentation part 8.8732677 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1017
0.2608 0.2608 0.0975 0.0313 0.0225 0.0225 0.0162
free energy = -0.876788551266E+02 energy without entropy= -0.869546701966E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 9) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.5655337E-02 (-0.4012373E-01)
number of electron 97.9999988 magnetization
augmentation part 8.7924252 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1004
0.2791 0.2791 0.1089 0.0493 0.0162 0.0225 0.0225 0.0255
free energy = -0.876845104632E+02 energy without entropy= -0.868853383084E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 10) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.5128083E-01 (-0.5267062E-01)
number of electron 97.9999988 magnetization
augmentation part 8.8040911 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1345
0.5911 0.2096 0.2096 0.0887 0.0304 0.0226 0.0226 0.0162 0.0197
free energy = -0.876332296354E+02 energy without entropy= -0.868919672347E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 11) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.7111584E-02 (-0.2324150E-01)
number of electron 97.9999987 magnetization
augmentation part 8.7470575 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1394
0.6940 0.2302 0.2302 0.0902 0.0380 0.0302 0.0226 0.0226 0.0162 0.0196
free energy = -0.876403412197E+02 energy without entropy= -0.868537309060E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 12) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2113529E-01 (-0.2051233E-01)
number of electron 97.9999987 magnetization
augmentation part 8.8552100 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1381
0.7304 0.2479 0.2479 0.0904 0.0660 0.0306 0.0254 0.0227 0.0227 0.0162
0.0196
free energy = -0.876192059255E+02 energy without entropy= -0.868869713372E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 13) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.6638576E-02 (-0.1095399E-01)
number of electron 97.9999987 magnetization
augmentation part 8.7684171 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1405
0.7399 0.2712 0.2712 0.1310 0.0902 0.0461 0.0301 0.0162 0.0226 0.0226
0.0250 0.0196
free energy = -0.876125673491E+02 energy without entropy= -0.868500201711E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 14) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.2182532E-02 (-0.2692163E-02)
number of electron 97.9999987 magnetization
augmentation part 8.7993092 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1717
0.8237 0.6875 0.1939 0.1939 0.0914 0.0663 0.0396 0.0301 0.0162 0.0227
0.0227 0.0244 0.0196
free energy = -0.876147498816E+02 energy without entropy= -0.868742442138E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 15) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.1461461E-02 (-0.5365793E-02)
number of electron 97.9999987 magnetization
augmentation part 8.8212860 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2087
1.3981 0.7316 0.2004 0.2004 0.0938 0.0788 0.0473 0.0364 0.0300 0.0162
0.0227 0.0227 0.0244 0.0196
free energy = -0.876162113429E+02 energy without entropy= -0.868464658332E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 16) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.8529746E-02 (-0.3270516E-02)
number of electron 97.9999987 magnetization
augmentation part 8.7781122 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2256
1.7353 0.7374 0.2036 0.2036 0.1225 0.0932 0.0724 0.0449 0.0354 0.0300
0.0162 0.0227 0.0227 0.0244 0.0196
free energy = -0.876076815973E+02 energy without entropy= -0.868445920646E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 17) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.8065721E-03 (-0.5402048E-03)
number of electron 97.9999987 magnetization
augmentation part 8.7931190 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2347
1.9342 0.7406 0.2062 0.2062 0.2108 0.0948 0.0804 0.0659 0.0445 0.0354
0.0300 0.0162 0.0227 0.0227 0.0244 0.0196
free energy = -0.876084881694E+02 energy without entropy= -0.868387028998E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 18) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.2838577E-03 (-0.3060636E-03)
number of electron 97.9999987 magnetization
augmentation part 8.7837914 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2504
2.0462 0.7702 0.4711 0.2029 0.2029 0.1234 0.0910 0.0766 0.0580 0.0444
0.0354 0.0300 0.0162 0.0227 0.0227 0.0244 0.0196
free energy = -0.876087720271E+02 energy without entropy= -0.868375470540E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 19) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.4896923E-03 (-0.3249829E-03)
number of electron 97.9999987 magnetization
augmentation part 8.7915917 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2653
2.1739 0.8832 0.6313 0.2025 0.2025 0.1498 0.0959 0.0901 0.0746 0.0569
0.0444 0.0354 0.0300 0.0162 0.0227 0.0227 0.0196 0.0244
free energy = -0.876092617194E+02 energy without entropy= -0.868352102839E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 20) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.3975387E-03 (-0.2241368E-03)
number of electron 97.9999987 magnetization
augmentation part 8.7889699 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2590
2.1679 0.9143 0.6443 0.2022 0.2022 0.1638 0.1161 0.0937 0.0749 0.0714
0.0558 0.0443 0.0354 0.0300 0.0162 0.0227 0.0227 0.0196 0.0244
free energy = -0.876088641807E+02 energy without entropy= -0.868333537553E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 21) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) : 0.7611533E-04 (-0.2907308E-04)
number of electron 97.9999987 magnetization
augmentation part 8.7905691 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2716
2.2116 0.9276 0.6898 0.4338 0.2060 0.2060 0.1524 0.0962 0.0894 0.0764
0.0706 0.0564 0.0443 0.0354 0.0300 0.0162 0.0227 0.0227 0.0196 0.0244
free energy = -0.876087880654E+02 energy without entropy= -0.868327313308E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 22) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.3784932E-04 (-0.9608717E-05)
number of electron 97.9999987 magnetization
augmentation part 8.7901223 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2740
2.2653 0.8478 0.7803 0.5359 0.2064 0.2064 0.1751 0.1361 0.0972 0.0906
0.0750 0.0671 0.0561 0.0443 0.0354 0.0300 0.0162 0.0227 0.0227 0.0196
0.0244
free energy = -0.876088259147E+02 energy without entropy= -0.868331192930E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 23) ---------------------------------------
eigenvalue-minimisations : 81
total energy-change (2. order) :-0.6163451E-05 (-0.2095657E-04)
number of electron 97.9999987 magnetization
augmentation part 8.7896976 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2821
2.3129 0.8735 0.8735 0.6196 0.2927 0.2047 0.2047 0.1480 0.0974 0.0919
0.0737 0.0737 0.0693 0.0562 0.0443 0.0354 0.0300 0.0162 0.0227 0.0227
0.0196 0.0244
free energy = -0.876088320781E+02 energy without entropy= -0.868332702688E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 24) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) : 0.4391109E-04 (-0.8828641E-05)
number of electron 97.9999987 magnetization
augmentation part 8.7891647 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3128
2.4161 1.1166 1.1166 0.6685 0.4564 0.2046 0.2046 0.1833 0.1488 0.0965
0.0909 0.0761 0.0759 0.0671 0.0562 0.0443 0.0354 0.0300 0.0162 0.0227
0.0227 0.0196 0.0244
free energy = -0.876087881671E+02 energy without entropy= -0.868330669654E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 25) ---------------------------------------
eigenvalue-minimisations : 81
total energy-change (2. order) :-0.5185481E-05 (-0.7194018E-05)
number of electron 97.9999987 magnetization
augmentation part 8.7891647 magnetization
free energy = -0.876087933525E+02 energy without entropy= -0.868340113542E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201 0.7089 0.6991
(the norm of the test charge is 1.0000)
1-112.1173 2 -79.6794 3 -41.3183 4 -42.0691 5 -41.3683
6 -42.7654 7 -41.5508 8 -42.2653 9 -42.7144 10 -46.1902
11 -41.4999 12 -41.2546 13 -41.6021 14 -42.2812 15 -40.7682
16 -41.1914 17 -41.1778 18 -41.3530 19 -40.7459 20 -41.5744
21 -42.7342 22 -41.5047 23 -41.1895 24 -41.5209 25 -41.6065
26 -41.3073 27 -41.3035 28 -41.2318 29 -75.5178 30 -74.7302
31 -74.7869 32 -74.8223 33 -61.8326 34 -60.4016 35 -62.5344
36 -59.6511 37 -61.7928 38 -62.7161 39 -62.7013 40 -62.5133
E-fermi : -5.5077 XC(G=0): -2.4950 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.6583 2.00000
2 -26.6083 2.00000
3 -26.5531 2.00000
4 -26.4347 2.00000
5 -26.3327 2.00000
6 -24.0993 2.00000
7 -20.3681 2.00000
8 -17.3434 2.00000
9 -16.9977 2.00000
10 -16.9675 2.00000
11 -16.7309 2.00000
12 -16.2669 2.00000
13 -15.8191 2.00000
14 -15.7744 2.00000
15 -14.0339 2.00000
16 -13.9797 2.00000
17 -13.9774 2.00000
18 -13.9002 2.00000
19 -11.8376 2.00000
20 -10.6268 2.00000
21 -10.5244 2.00000
22 -10.0615 2.00000
23 -9.9683 2.00000
24 -9.9190 2.00000
25 -9.8733 2.00000
26 -9.6569 2.00000
27 -9.5303 2.00000
28 -7.8180 2.00000
29 -7.7919 2.00000
30 -7.7684 2.00000
31 -7.5790 2.00000
32 -5.9140 2.01442
33 -5.7092 2.05172
34 -5.7005 2.04192
35 -5.6826 2.01344
36 -5.6658 1.97518
37 -5.6593 1.95707
38 -5.6305 1.85243
39 -5.6236 1.82117
40 -5.6124 1.76521
41 -5.5998 1.69515
42 -5.5830 1.58988
43 -5.5768 1.54795
44 -5.5533 1.37458
45 -5.5448 1.30765
46 -5.5316 1.20089
47 -5.5215 1.11665
48 -5.5183 1.08942
49 -5.5079 1.00121
50 -5.4976 0.91447
51 -5.4868 0.82421
52 -5.4825 0.78886
53 -5.4745 0.72283
54 -5.4646 0.64453
55 -5.4610 0.61617
56 -5.4495 0.52947
57 -5.4463 0.50661
58 -5.4277 0.37911
59 -5.4163 0.30863
60 -5.4003 0.22044
61 -5.3855 0.15012
62 -5.3809 0.13047
63 -5.3602 0.05544
64 -5.3523 0.03226
65 -5.3239 -0.02917
66 -5.2937 -0.06190
67 -5.2376 -0.06684
68 -5.1965 -0.05019
69 -5.1397 -0.02587
70 -5.0354 -0.00420
71 -4.9857 -0.00140
72 -3.3629 -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
-25.947 -0.035 0.072 -0.072 -0.004 8.064 0.017 -0.034
-0.035 -25.915 -0.047 -0.059 0.073 0.017 8.049 0.022
0.072 -0.047 -25.979 -0.014 0.071 -0.034 0.022 8.079
-0.072 -0.059 -0.014 -26.033 -0.023 0.035 0.028 0.007
-0.004 0.073 0.071 -0.023 -25.941 0.002 -0.035 -0.034
8.064 0.017 -0.034 0.035 0.002 2.193 -0.004 0.013
0.017 8.049 0.022 0.028 -0.035 -0.004 2.199 -0.008
-0.034 0.022 8.079 0.007 -0.034 0.013 -0.008 2.186
0.035 0.028 0.007 8.105 0.012 -0.014 -0.012 -0.003
0.002 -0.035 -0.034 0.012 8.061 0.000 0.014 0.013
-0.003 -0.004 -0.001 0.001 -0.003 0.011 0.014 0.003
0.012 0.015 0.004 0.002 0.012 -0.020 -0.025 -0.006
-0.002 -0.002 -0.001 -0.000 -0.002 0.008 0.008 0.006
-0.000 0.002 -0.002 -0.002 -0.000 -0.002 -0.012 0.006
0.003 -0.000 0.001 -0.002 -0.002 -0.011 -0.002 -0.003
-0.003 -0.003 -0.002 0.000 -0.003 0.012 0.013 0.010
0.000 0.004 -0.003 -0.003 -0.000 -0.003 -0.019 0.010
0.004 0.000 0.002 -0.003 -0.003 -0.019 -0.003 -0.005
total augmentation occupancy for first ion, spin component: 1
2.003 0.003 0.001 -0.001 0.001 0.011 0.009 0.004 -0.004 0.005 -0.010 -0.011 0.070 -0.023 -0.018 -0.034
0.003 2.003 0.001 -0.001 0.002 0.009 0.013 0.002 -0.005 0.008 -0.012 -0.014 0.082 -0.034 -0.023 -0.040
0.001 0.001 2.002 0.000 0.000 0.004 0.002 0.006 -0.000 0.003 -0.003 -0.004 0.028 -0.009 -0.021 -0.013
-0.001 -0.001 0.000 2.002 0.000 -0.004 -0.005 0.000 0.005 -0.000 0.004 -0.000 -0.024 0.019 0.012 0.011
0.001 0.002 0.000 0.000 2.003 0.005 0.008 0.003 -0.001 0.010 -0.008 -0.011 0.065 -0.036 -0.018 -0.032
0.011 0.009 0.004 -0.004 0.005 0.027 0.016 0.013 -0.013 0.011 -0.034 -0.010 0.197 -0.054 -0.165 -0.056
0.009 0.013 0.002 -0.005 0.008 0.016 0.035 0.002 -0.013 0.023 -0.040 -0.012 0.242 -0.205 -0.051 -0.068
0.004 0.002 0.006 0.000 0.003 0.013 0.002 0.016 0.002 0.015 -0.016 -0.004 0.139 0.050 -0.062 -0.032
-0.004 -0.005 -0.000 0.005 -0.001 -0.013 -0.013 0.002 0.015 0.004 0.032 0.006 -0.054 0.093 0.097 0.023
0.005 0.008 0.003 -0.000 0.010 0.011 0.023 0.015 0.004 0.037 -0.030 -0.008 0.275 -0.075 0.011 -0.066
-0.010 -0.012 -0.003 0.004 -0.008 -0.034 -0.040 -0.016 0.032 -0.030 2.005 0.016 -0.224 0.127 0.129 0.160
-0.011 -0.014 -0.004 -0.000 -0.011 -0.010 -0.012 -0.004 0.006 -0.008 0.016 0.006 -0.102 0.054 0.046 0.032
0.070 0.082 0.028 -0.024 0.065 0.197 0.242 0.139 -0.054 0.275 -0.224 -0.102 2.678 -0.931 -0.752 -0.678
-0.023 -0.034 -0.009 0.019 -0.036 -0.054 -0.205 0.050 0.093 -0.075 0.127 0.054 -0.931 1.437 0.161 0.275
-0.018 -0.023 -0.021 0.012 -0.018 -0.165 -0.051 -0.062 0.097 0.011 0.129 0.046 -0.752 0.161 1.190 0.220
-0.034 -0.040 -0.013 0.011 -0.032 -0.056 -0.068 -0.032 0.023 -0.066 0.160 0.032 -0.678 0.275 0.220 0.202
0.011 0.014 0.005 -0.009 0.018 0.028 0.047 -0.002 -0.028 0.017 -0.085 -0.019 0.274 -0.288 -0.139 -0.098
0.005 0.011 0.010 -0.005 0.009 0.038 0.027 0.009 -0.028 0.004 -0.078 -0.016 0.219 -0.139 -0.245 -0.081
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald -139.37111 -363.61827 244.01257 24.50123 -128.07638 217.27618
Hartree 1292.28418 863.24671 1679.09971 -24.09995 -55.72366 139.55610
E(xc) -348.11799 -346.83678 -348.16116 0.25225 -0.73421 0.32036
Local -2236.95785 -1548.73255 -3002.05401 32.86925 176.52184 -343.76096
n-local -11.85393 -3.99509 -2.96155 -3.54593 -4.14704 2.83190
augment 189.88322 188.98197 189.36814 0.08468 0.57084 -0.64204
Kinetic 1228.37371 1188.12797 1214.43702 -30.55954 10.81793 -17.09858
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -13.6519000 -10.7181734 -14.1514147 -0.4980065 -0.7706752 -1.5170487
in kB -6.4808192 -5.0881228 -6.7179484 -0.2364132 -0.3658543 -0.7201721
external PRESSURE = -6.0956301 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.727E+02 -.260E+03 0.944E+02 -.741E+02 0.264E+03 -.963E+02 0.580E+00 -.357E+01 0.124E+01 -.285E-01 0.257E-01 0.459E-02
-.220E+02 0.485E+02 -.147E+01 0.226E+02 -.486E+02 0.196E+01 -.680E+00 0.138E+00 -.631E+00 -.423E-02 0.493E-03 0.478E-02
0.933E+01 0.195E+01 -.723E+01 -.111E+02 -.603E+01 0.938E+01 0.180E+01 0.408E+01 -.215E+01 -.543E-03 -.338E-03 0.324E-02
0.391E+01 0.144E+02 -.127E+02 -.390E+01 -.147E+02 0.133E+02 -.655E-01 0.538E+00 -.124E+01 0.352E-02 0.109E-02 -.592E-03
0.244E+01 -.275E+01 -.176E+01 -.257E+01 0.273E+01 0.163E+01 -.381E-02 0.440E-02 -.142E-01 0.191E-02 -.149E-02 0.304E-03
-.109E+02 0.238E+02 0.285E+02 0.135E+02 -.259E+02 -.324E+02 -.267E+01 0.242E+01 0.387E+01 0.457E-02 0.401E-03 -.470E-03
-.324E+01 -.632E+01 -.312E+01 0.324E+01 0.630E+01 0.301E+01 0.109E-01 0.297E-01 -.167E-01 -.664E-03 -.225E-02 0.101E-02
0.761E+01 0.293E+01 0.176E+02 -.778E+01 -.194E+01 -.199E+02 0.199E+00 -.116E+01 0.268E+01 0.411E-02 -.617E-03 0.190E-02
0.314E+02 -.102E+02 0.912E+01 -.346E+02 0.114E+02 -.997E+01 0.432E+01 -.140E+01 0.937E+00 -.253E-01 0.820E-02 -.509E-02
0.167E+02 0.790E+02 -.147E+02 -.191E+02 -.864E+02 0.157E+02 0.244E+01 0.724E+01 -.904E+00 -.194E-03 0.149E-02 -.266E-02
-.165E+02 0.202E+02 -.132E+02 0.202E+02 -.220E+02 0.164E+02 -.367E+01 0.175E+01 -.310E+01 -.140E-02 -.790E-04 0.762E-04
0.441E+01 0.752E+01 0.212E+01 -.436E+01 -.745E+01 -.200E+01 0.314E-01 -.964E-02 0.994E-02 0.288E-02 0.238E-02 0.172E-02
0.952E+01 0.105E+02 0.323E+01 -.141E+02 -.119E+02 -.415E+01 0.467E+01 0.142E+01 0.958E+00 -.180E-02 -.161E-02 -.120E-02
0.505E+01 0.115E+02 -.357E+01 -.496E+01 -.123E+02 0.526E+01 -.778E-01 0.654E+00 -.147E+01 0.388E-02 -.113E-03 0.134E-02
0.282E+01 0.195E+01 -.555E+01 -.457E+01 -.639E+01 0.686E+01 0.178E+01 0.451E+01 -.135E+01 -.775E-03 -.171E-02 -.200E-02
0.101E+02 0.709E+01 -.278E+01 -.123E+02 -.110E+02 0.468E+01 0.226E+01 0.398E+01 -.194E+01 -.430E-03 0.429E-02 -.433E-02
-.108E+01 -.366E+01 -.448E+00 0.108E+01 0.364E+01 0.438E+00 0.288E-02 0.514E-02 0.108E-01 -.101E-02 0.756E-04 -.483E-03
0.338E+01 -.672E+01 -.190E+00 -.331E+01 0.658E+01 0.227E+00 0.237E-01 -.153E-01 -.294E-01 0.292E-02 -.500E-03 0.105E-02
-.107E+02 -.306E+02 0.710E+01 0.125E+02 0.350E+02 -.850E+01 -.178E+01 -.443E+01 0.146E+01 -.106E-02 -.179E-02 -.182E-02
-.283E+02 -.168E+00 -.215E+01 0.329E+02 0.157E+01 0.307E+01 -.466E+01 -.140E+01 -.952E+00 -.324E-02 -.171E-02 -.118E-02
-.513E+02 -.151E+02 -.446E+02 0.549E+02 0.170E+02 0.475E+02 -.301E+01 -.270E+01 -.240E+01 0.321E-02 0.110E-02 0.482E-02
0.137E+02 0.722E+01 0.977E+01 -.175E+02 -.551E+01 -.128E+02 0.367E+01 -.171E+01 0.300E+01 -.397E-03 -.700E-03 -.105E-03
-.835E+01 -.241E+02 0.117E+02 0.106E+02 0.280E+02 -.137E+02 -.229E+01 -.398E+01 0.199E+01 0.150E-03 0.247E-02 -.288E-02
0.517E+01 0.134E+01 0.130E+00 -.484E+01 -.114E+01 0.133E-01 0.316E-01 0.170E-01 0.681E-01 0.288E-03 -.454E-03 -.407E-02
0.290E+01 -.102E+02 -.550E+00 -.319E+01 0.994E+01 0.492E+00 -.359E-01 -.102E-01 0.282E-01 0.251E-02 -.859E-03 -.858E-03
-.460E+01 -.297E+02 0.100E+02 0.639E+01 0.338E+02 -.122E+02 -.177E+01 -.412E+01 0.217E+01 -.213E-03 -.924E-03 0.206E-02
0.272E+01 0.184E+01 0.123E+01 -.268E+01 -.175E+01 -.113E+01 0.155E-01 -.506E-01 -.234E-01 -.314E-03 0.326E-02 0.682E-03
-.144E+01 -.295E+01 -.561E+00 0.157E+01 0.303E+01 0.598E+00 -.853E-02 0.142E-01 -.157E-01 0.164E-02 -.246E-02 0.164E-02
0.364E+01 0.136E+03 -.419E+02 -.613E+01 -.140E+03 0.421E+02 0.227E+01 0.440E+01 -.545E+00 -.722E-02 -.507E-02 -.175E-01
0.605E+01 0.193E+02 -.105E+02 -.638E+01 -.194E+02 0.104E+02 0.561E+00 0.201E+00 0.242E-01 -.162E-02 0.315E-02 0.227E-03
0.128E+02 -.414E+02 -.187E+01 -.131E+02 0.422E+02 0.212E+01 0.455E+00 -.143E+01 -.268E+00 0.111E-02 -.159E-02 -.245E-01
0.489E+02 0.265E+02 0.696E+02 -.503E+02 -.263E+02 -.725E+02 0.167E+01 -.742E-01 0.327E+01 0.136E-01 -.208E-02 -.219E-02
0.346E+02 0.186E+02 -.150E+02 -.432E+02 -.125E+02 0.290E+02 0.848E+01 -.585E+01 -.140E+02 0.132E-01 0.409E-03 -.302E-02
-.100E+03 -.173E+03 0.610E+01 0.111E+03 0.198E+03 -.727E+01 -.108E+02 -.251E+02 0.108E+01 -.423E-02 -.542E-02 -.101E-01
0.243E+02 0.503E+01 -.136E+02 -.240E+02 -.567E+01 0.135E+02 -.451E+00 0.882E+00 0.148E+00 -.335E-02 0.241E-02 0.735E-02
-.607E+02 0.151E+03 -.761E+02 0.557E+02 -.161E+03 0.733E+02 0.486E+01 0.936E+01 0.301E+01 -.159E-02 -.739E-02 0.115E-01
-.179E+02 0.140E+02 -.328E+01 0.325E+02 -.198E+02 0.771E+01 -.153E+02 0.608E+01 -.462E+01 0.753E-02 0.375E-02 0.746E-02
-.105E+02 0.186E+02 0.120E+00 0.108E+02 -.189E+02 -.341E+00 -.444E+00 0.365E+00 0.336E+00 -.117E-01 -.116E-01 0.612E-02
0.170E+02 -.105E+02 0.860E+01 -.169E+02 0.110E+02 -.855E+01 -.241E+00 -.615E+00 -.615E-01 0.261E-01 0.467E-02 0.114E-01
0.396E+01 0.806E+01 0.655E+01 -.400E+01 -.790E+01 -.676E+01 0.711E-01 -.254E+00 0.339E+00 0.308E-02 0.101E-02 -.429E-02
-----------------------------------------------------------------------------------------------
0.775E+01 0.977E+01 0.914E+01 -.639E-13 0.231E-13 -.595E-13 -.774E+01 -.978E+01 -.912E+01 -.342E-02 0.155E-01 -.161E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.73600 7.41664 7.85737 -0.784524 0.661256 -0.667843
-9.07136 -0.05830 24.56502 -0.108369 0.026082 -0.144396
3.39892 4.89766 3.56353 0.000456 0.010556 0.001655
2.45670 13.23667 3.70178 -0.051223 0.282499 -0.621846
1.17075 9.52857 8.65555 -0.130845 -0.016017 -0.146931
2.56920 0.62846 9.70260 -0.077808 0.301295 0.006660
7.18760 4.80092 12.45302 0.006813 0.010534 -0.127211
2.34718 14.02227 1.88085 0.034327 -0.164987 0.388231
11.09143 3.72889 3.68264 1.058991 -0.225119 0.089177
5.48685 15.46237 0.69411 -0.016011 -0.143240 0.040393
5.61292 14.39421 4.78454 0.040932 -0.057242 0.057456
-0.32383 15.46906 7.36809 0.081300 0.063810 0.134168
6.48243 1.62478 4.06209 0.116618 0.066448 0.039092
2.39763 13.66904 2.69301 0.012212 -0.088942 0.223119
6.43469 5.08135 1.50761 0.036765 0.065966 -0.043111
12.39090 5.84159 1.78211 0.051541 0.078250 -0.043132
7.08745 9.24933 14.65792 0.000620 -0.012240 0.000179
0.85457 4.92401 6.60253 0.092873 -0.151968 0.008338
6.70287 5.75222 1.29545 -0.026188 0.010283 0.055727
7.19191 1.83945 4.20910 -0.054247 0.001774 -0.030533
9.15906 6.49358 9.25539 0.597077 -0.777965 0.475406
5.07179 14.65030 4.33470 -0.095068 -0.005540 -0.043984
12.73492 6.44295 1.48410 -0.051292 -0.077164 0.042443
14.13076 3.08260 -0.70160 0.361609 0.209705 0.207771
1.96921 4.82047 13.93851 -0.330381 -0.251256 -0.030604
3.66897 5.52161 3.23605 0.020113 -0.009959 -0.002002
5.57879 11.60157 7.71665 0.049264 0.046564 0.073050
13.50531 9.26157 5.94982 0.116936 0.097496 0.023351
5.80042 1.41147 0.56326 -0.227955 0.037552 -0.434224
12.12802 -12.44185 -19.48468 0.228097 0.080522 0.005010
0.80504 19.32603 40.42443 0.115364 -0.599849 -0.047326
49.63276 -43.59473 28.61399 0.253847 0.127552 0.354690
1.99724 1.14372 10.55312 -0.067110 0.211504 -0.005820
6.24385 2.51266 0.47439 -0.072907 -0.045593 -0.101985
3.63399 2.50365 4.67054 -0.182660 0.239531 0.031155
8.44771 5.78334 8.71013 -0.076726 -0.066115 0.174193
12.19299 3.36319 3.93055 -0.684408 0.234830 -0.181550
37.00789 2.95088 -8.18731 -0.131694 0.058493 0.120947
15.63608 3.82320 17.56024 -0.135132 -0.138697 0.000160
-47.04742 56.86908 -12.39305 0.028792 -0.090607 0.120130
-----------------------------------------------------------------------------------
total drift: 0.007087 0.004094 -0.001128
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -87.6087933525 eV
energy without entropy= -86.8340113542 energy(sigma->0) = -87.35053269
d Force = 0.9075852E-01[ 0.920E-01, 0.896E-01] d Energy = 0.9056521E-01 0.193E-03
d Force =-0.1344374E+01[-0.139E+01,-0.130E+01] d Ewald =-0.1344240E+01-0.134E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.269E+00 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 25.7571
eigenvalue spectrum of G is204.9329 95.8612 29.7900 15.1316 15.1316 7.4402 7.4402 3.1787 3.1787 2.1009
0.7948 0.7948 0.2427 0.1692 0.1692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.7615697E-01 (-0.2757734E+00)
number of electron 97.9999995 magnetization
augmentation part 8.7856698 magnetization
free energy = -0.875326311933E+02 energy without entropy= -0.867385437997E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 2) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.3623999E+00 (-0.1305987E+00)
number of electron 97.9999996 magnetization
augmentation part 8.9837773 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0238
0.0238
free energy = -0.878950310823E+02 energy without entropy= -0.873122624339E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 3) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.3311528E+00 (-0.1025985E+00)
number of electron 97.9999993 magnetization
augmentation part 8.7763103 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0606
0.1004 0.0208
free energy = -0.875638782463E+02 energy without entropy= -0.868234974081E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 4) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.1286152E-01 (-0.6779874E-01)
number of electron 97.9999996 magnetization
augmentation part 8.8468408 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0680
0.1501 0.0363 0.0177
free energy = -0.875767397689E+02 energy without entropy= -0.868809958792E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 5) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1284053E-01 (-0.2948923E-01)
number of electron 97.9999995 magnetization
augmentation part 8.6966786 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1049
0.3149 0.0675 0.0204 0.0166
free energy = -0.875638992367E+02 energy without entropy= -0.867997920205E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 6) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3059006E-01 (-0.4247795E-01)
number of electron 97.9999992 magnetization
augmentation part 8.8530955 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1365
0.5366 0.0809 0.0295 0.0195 0.0162
free energy = -0.875944893006E+02 energy without entropy= -0.868229779682E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 7) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1717406E-01 (-0.5177397E-01)
number of electron 97.9999996 magnetization
augmentation part 8.9694050 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1336
0.6205 0.0881 0.0377 0.0215 0.0156 0.0185
free energy = -0.876116633597E+02 energy without entropy= -0.868881620358E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 8) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.7693655E-01 (-0.4270602E-01)
number of electron 97.9999994 magnetization
augmentation part 8.7711501 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1232
0.6358 0.0920 0.0507 0.0308 0.0202 0.0176 0.0153
free energy = -0.875347268070E+02 energy without entropy= -0.867334670431E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 9) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.7915636E-03 (-0.1024948E-01)
number of electron 97.9999995 magnetization
augmentation part 8.7956922 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1143
0.6342 0.0982 0.0666 0.0372 0.0261 0.0201 0.0172 0.0152
free energy = -0.875339352434E+02 energy without entropy= -0.867695330280E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 10) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.3019904E-02 (-0.3185366E-02)
number of electron 97.9999995 magnetization
augmentation part 8.7738135 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1148
0.6226 0.1701 0.0857 0.0479 0.0319 0.0229 0.0198 0.0172 0.0152
free energy = -0.875369551475E+02 energy without entropy= -0.867413266376E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 11) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.5901535E-02 (-0.4685152E-02)
number of electron 97.9999994 magnetization
augmentation part 8.8195830 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1604
0.6569 0.6569 0.0902 0.0608 0.0377 0.0288 0.0208 0.0195 0.0152 0.0171
free energy = -0.875428566829E+02 energy without entropy= -0.867889421156E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 12) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.3191715E-02 (-0.4508627E-02)
number of electron 97.9999994 magnetization
augmentation part 8.7658051 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1883
0.8660 0.8660 0.0915 0.0668 0.0463 0.0340 0.0280 0.0152 0.0208 0.0194
0.0171
free energy = -0.875396649680E+02 energy without entropy= -0.867574362532E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 13) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.5503160E-02 (-0.3437121E-02)
number of electron 97.9999995 magnetization
augmentation part 8.8112747 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2012
1.2303 0.7769 0.0975 0.0840 0.0572 0.0385 0.0304 0.0266 0.0152 0.0208
0.0194 0.0171
free energy = -0.875341618078E+02 energy without entropy= -0.867638901979E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 14) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.4470299E-04 (-0.1278459E-02)
number of electron 97.9999995 magnetization
augmentation part 8.7817844 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2154
1.5484 0.7388 0.1498 0.0896 0.0638 0.0461 0.0368 0.0291 0.0254 0.0152
0.0171 0.0208 0.0194
free energy = -0.875342065108E+02 energy without entropy= -0.867467964800E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 15) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.6416704E-03 (-0.4985223E-03)
number of electron 97.9999995 magnetization
augmentation part 8.7923801 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2274
1.7630 0.7167 0.2595 0.0895 0.0892 0.0605 0.0439 0.0355 0.0289 0.0152
0.0171 0.0194 0.0208 0.0250
free energy = -0.875335648404E+02 energy without entropy= -0.867515193850E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 16) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.2021915E-03 (-0.1492841E-03)
number of electron 97.9999995 magnetization
augmentation part 8.7904074 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2542
2.0391 0.5994 0.5994 0.1449 0.0909 0.0749 0.0594 0.0432 0.0356 0.0289
0.0152 0.0171 0.0194 0.0208 0.0250
free energy = -0.875337670319E+02 energy without entropy= -0.867474347163E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 17) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.2657231E-04 (-0.1513844E-03)
number of electron 97.9999995 magnetization
augmentation part 8.7874605 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2546
2.1006 0.6491 0.6491 0.1607 0.0930 0.0866 0.0707 0.0585 0.0434 0.0356
0.0289 0.0152 0.0171 0.0194 0.0208 0.0250
free energy = -0.875337936042E+02 energy without entropy= -0.867524736366E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 18) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) : 0.1670874E-03 (-0.2186866E-03)
number of electron 97.9999995 magnetization
augmentation part 8.7904078 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2576
2.1724 0.6896 0.6896 0.2107 0.1320 0.0908 0.0758 0.0586 0.0547 0.0432
0.0356 0.0289 0.0152 0.0171 0.0194 0.0208 0.0250
free energy = -0.875336265168E+02 energy without entropy= -0.867486981553E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 19) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) : 0.6932292E-04 (-0.8698400E-04)
number of electron 97.9999995 magnetization
augmentation part 8.7893229 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2671
2.2160 0.7547 0.7547 0.3519 0.1530 0.1004 0.0896 0.0735 0.0593 0.0489
0.0433 0.0356 0.0289 0.0152 0.0171 0.0194 0.0208 0.0250
free energy = -0.875335571939E+02 energy without entropy= -0.867497300231E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 20) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) :-0.3793512E-04 (-0.3743536E-04)
number of electron 97.9999995 magnetization
augmentation part 8.7905118 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2756
2.2620 0.8276 0.8276 0.4649 0.1699 0.1276 0.0902 0.0804 0.0725 0.0590
0.0488 0.0433 0.0356 0.0289 0.0152 0.0171 0.0194 0.0208 0.0250
free energy = -0.875335951290E+02 energy without entropy= -0.867491143817E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 21) ---------------------------------------
eigenvalue-minimisations : 81
total energy-change (2. order) : 0.1191026E-04 (-0.1843252E-04)
number of electron 97.9999995 magnetization
augmentation part 8.7903297 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2761
2.2809 0.8618 0.8618 0.5147 0.2007 0.1484 0.1028 0.0916 0.0762 0.0698
0.0591 0.0487 0.0433 0.0356 0.0289 0.0152 0.0171 0.0194 0.0208 0.0250
free energy = -0.875335832187E+02 energy without entropy= -0.867497023294E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 22) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) : 0.1695548E-04 (-0.6323095E-05)
number of electron 97.9999995 magnetization
augmentation part 8.7904017 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2800
2.3026 0.8667 0.8667 0.5734 0.3275 0.1698 0.1305 0.0973 0.0894 0.0753
0.0687 0.0591 0.0487 0.0433 0.0356 0.0289 0.0152 0.0171 0.0194 0.0208
0.0250
free energy = -0.875335662632E+02 energy without entropy= -0.867495324784E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 23) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.1164676E-04 (-0.3847162E-05)
number of electron 97.9999995 magnetization
augmentation part 8.7896111 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2956
2.3389 0.9299 0.9299 0.7870 0.4532 0.1819 0.1417 0.1102 0.0910 0.0837
0.0747 0.0680 0.0591 0.0487 0.0433 0.0356 0.0289 0.0152 0.0171 0.0194
0.0208 0.0250
free energy = -0.875335779100E+02 energy without entropy= -0.867499906845E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 24) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) : 0.1117661E-04 (-0.2140894E-05)
number of electron 97.9999995 magnetization
augmentation part 8.7902037 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2975
2.3542 0.9704 0.9704 0.8040 0.4709 0.2204 0.1797 0.1409 0.1041 0.0912
0.0810 0.0748 0.0678 0.0591 0.0487 0.0433 0.0356 0.0289 0.0152 0.0171
0.0194 0.0208 0.0250
free energy = -0.875335667334E+02 energy without entropy= -0.867494709964E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 25) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.2945616E-05 (-0.6675147E-06)
number of electron 97.9999995 magnetization
augmentation part 8.7902037 magnetization
free energy = -0.875335696790E+02 energy without entropy= -0.867496241147E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201 0.7089 0.6991
(the norm of the test charge is 1.0000)
1-112.1227 2 -79.6831 3 -41.2911 4 -42.0473 5 -41.3714
6 -42.7686 7 -41.5587 8 -42.2571 9 -42.7089 10 -46.1530
11 -41.5310 12 -41.2585 13 -41.5857 14 -42.2677 15 -40.7309
16 -41.1968 17 -41.1841 18 -41.3609 19 -40.7083 20 -41.5582
21 -42.7623 22 -41.5364 23 -41.1951 24 -41.5243 25 -41.6078
26 -41.2801 27 -41.3051 28 -41.2340 29 -75.4697 30 -74.7335
31 -74.7893 32 -74.8153 33 -61.8397 34 -60.3371 35 -62.5391
36 -59.6635 37 -61.7986 38 -62.7210 39 -62.7045 40 -62.5182
E-fermi : -5.5111 XC(G=0): -2.4963 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.6638 2.00000
2 -26.6117 2.00000
3 -26.5635 2.00000
4 -26.4400 2.00000
5 -26.3390 2.00000
6 -24.0719 2.00000
7 -20.3715 2.00000
8 -17.3271 2.00000
9 -17.0010 2.00000
10 -16.9716 2.00000
11 -16.7000 2.00000
12 -16.2969 2.00000
13 -15.8239 2.00000
14 -15.7725 2.00000
15 -14.0378 2.00000
16 -13.9832 2.00000
17 -13.9828 2.00000
18 -13.9033 2.00000
19 -11.8056 2.00000
20 -10.6302 2.00000
21 -10.4979 2.00000
22 -10.0409 2.00000
23 -9.9650 2.00000
24 -9.9235 2.00000
25 -9.8444 2.00000
26 -9.6313 2.00000
27 -9.5010 2.00000
28 -7.8384 2.00000
29 -7.7952 2.00000
30 -7.7225 2.00000
31 -7.5837 2.00000
32 -5.9118 2.01580
33 -5.7127 2.05185
34 -5.7021 2.03967
35 -5.6846 2.01074
36 -5.6674 1.97051
37 -5.6616 1.95379
38 -5.6329 1.84825
39 -5.6259 1.81631
40 -5.6152 1.76225
41 -5.6025 1.69139
42 -5.5856 1.58471
43 -5.5793 1.54150
44 -5.5564 1.37284
45 -5.5477 1.30416
46 -5.5345 1.19700
47 -5.5242 1.11109
48 -5.5214 1.08756
49 -5.5113 1.00164
50 -5.5010 0.91496
51 -5.4908 0.82921
52 -5.4860 0.78968
53 -5.4778 0.72295
54 -5.4680 0.64432
55 -5.4644 0.61681
56 -5.4527 0.52819
57 -5.4510 0.51629
58 -5.4311 0.37916
59 -5.4213 0.31821
60 -5.4056 0.23020
61 -5.3912 0.16029
62 -5.3851 0.13391
63 -5.3654 0.06105
64 -5.3567 0.03487
65 -5.3280 -0.02788
66 -5.2986 -0.06090
67 -5.2466 -0.06835
68 -5.2028 -0.05157
69 -5.1448 -0.02649
70 -5.0400 -0.00431
71 -4.9967 -0.00167
72 -3.3561 -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
-25.951 -0.037 0.070 -0.071 -0.004 8.066 0.018 -0.034
-0.037 -25.920 -0.046 -0.057 0.072 0.018 8.051 0.022
0.070 -0.046 -25.984 -0.015 0.070 -0.034 0.022 8.082
-0.071 -0.057 -0.015 -26.038 -0.024 0.034 0.027 0.007
-0.004 0.072 0.070 -0.024 -25.944 0.002 -0.034 -0.034
8.066 0.018 -0.034 0.034 0.002 2.193 -0.005 0.013
0.018 8.051 0.022 0.027 -0.034 -0.005 2.198 -0.008
-0.034 0.022 8.082 0.007 -0.034 0.013 -0.008 2.185
0.034 0.027 0.007 8.108 0.012 -0.014 -0.012 -0.003
0.002 -0.034 -0.034 0.012 8.063 0.000 0.014 0.013
-0.003 -0.004 -0.001 0.001 -0.003 0.011 0.013 0.003
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-0.002 -0.002 -0.001 -0.000 -0.003 0.008 0.008 0.006
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0.003 -0.000 0.001 -0.002 -0.002 -0.011 -0.002 -0.003
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0.000 0.004 -0.003 -0.003 -0.000 -0.003 -0.019 0.010
0.004 0.000 0.002 -0.003 -0.003 -0.019 -0.003 -0.005
total augmentation occupancy for first ion, spin component: 1
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0.003 2.003 0.001 -0.001 0.002 0.009 0.013 0.002 -0.005 0.008 -0.012 -0.014 0.081 -0.035 -0.023 -0.040
0.001 0.001 2.002 0.000 0.000 0.004 0.002 0.006 0.000 0.003 -0.003 -0.004 0.030 -0.009 -0.020 -0.014
-0.001 -0.001 0.000 2.002 0.000 -0.004 -0.005 0.000 0.005 -0.000 0.003 -0.000 -0.024 0.019 0.012 0.010
0.001 0.002 0.000 0.000 2.003 0.005 0.008 0.003 -0.000 0.010 -0.008 -0.011 0.067 -0.035 -0.018 -0.033
0.011 0.009 0.004 -0.004 0.005 0.027 0.016 0.013 -0.013 0.010 -0.034 -0.010 0.198 -0.054 -0.167 -0.056
0.009 0.013 0.002 -0.005 0.008 0.016 0.035 0.002 -0.013 0.023 -0.040 -0.012 0.241 -0.205 -0.050 -0.068
0.004 0.002 0.006 0.000 0.003 0.013 0.002 0.016 0.003 0.015 -0.016 -0.004 0.139 0.052 -0.062 -0.032
-0.004 -0.005 0.000 0.005 -0.000 -0.013 -0.013 0.003 0.015 0.004 0.032 0.006 -0.054 0.095 0.099 0.023
0.005 0.008 0.003 -0.000 0.010 0.010 0.023 0.015 0.004 0.038 -0.031 -0.008 0.275 -0.072 0.014 -0.066
-0.010 -0.012 -0.003 0.003 -0.008 -0.034 -0.040 -0.016 0.032 -0.031 2.005 0.016 -0.228 0.126 0.128 0.161
-0.011 -0.014 -0.004 -0.000 -0.011 -0.010 -0.012 -0.004 0.006 -0.008 0.016 0.006 -0.102 0.054 0.047 0.032
0.070 0.081 0.030 -0.024 0.067 0.198 0.241 0.139 -0.054 0.275 -0.228 -0.102 2.679 -0.923 -0.747 -0.679
-0.023 -0.035 -0.009 0.019 -0.035 -0.054 -0.205 0.052 0.095 -0.072 0.126 0.054 -0.923 1.441 0.163 0.275
-0.019 -0.023 -0.020 0.012 -0.018 -0.167 -0.050 -0.062 0.099 0.014 0.128 0.047 -0.747 0.163 1.208 0.222
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0.006 0.011 0.009 -0.005 0.009 0.039 0.027 0.008 -0.029 0.003 -0.078 -0.017 0.221 -0.144 -0.251 -0.083
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald -140.63527 -361.28576 242.20879 24.58305 -127.95006 215.91007
Hartree 1291.51181 864.10909 1678.65136 -23.68432 -55.36915 138.88356
E(xc) -348.11578 -346.82383 -348.16287 0.25291 -0.73232 0.31525
Local -2235.10328 -1551.37246 -3000.06045 32.22751 175.87163 -341.95469
n-local -11.78594 -3.85270 -3.09372 -3.47307 -4.09460 2.68520
augment 189.89215 188.95246 189.39649 0.07843 0.56978 -0.61245
Kinetic 1228.60237 1187.52329 1214.95477 -30.47478 11.00118 -16.59036
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -13.5260824 -10.6420453 -13.9977729 -0.4902629 -0.7035330 -1.3634225
in kB -6.4210911 -5.0519833 -6.6450117 -0.2327372 -0.3339806 -0.6472428
external PRESSURE = -6.0393621 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.734E+02 -.261E+03 0.946E+02 -.749E+02 0.265E+03 -.966E+02 0.662E+00 -.345E+01 0.128E+01 -.496E-02 0.204E-01 -.198E-01
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0.925E+01 0.187E+01 -.722E+01 -.110E+02 -.577E+01 0.927E+01 0.177E+01 0.403E+01 -.212E+01 -.263E-05 0.130E-02 0.479E-04
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0.246E+01 -.276E+01 -.175E+01 -.258E+01 0.274E+01 0.162E+01 -.351E-02 0.443E-02 -.138E-01 -.125E-02 0.719E-03 -.782E-03
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0.172E+02 -.106E+02 0.864E+01 -.171E+02 0.110E+02 -.860E+01 -.192E+00 -.618E+00 -.789E-02 -.542E-02 -.331E-03 -.194E-02
0.395E+01 0.808E+01 0.653E+01 -.399E+01 -.792E+01 -.675E+01 0.700E-01 -.252E+00 0.338E+00 0.823E-04 -.115E-02 0.324E-02
-----------------------------------------------------------------------------------------------
0.773E+01 0.951E+01 0.913E+01 -.244E-13 -.684E-13 0.888E-15 -.770E+01 -.949E+01 -.910E+01 -.102E-01 -.204E-01 -.180E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.73600 7.41664 7.85737 -0.799710 0.677833 -0.680808
-9.06867 -0.05205 24.57079 -0.108296 0.032347 -0.139617
3.39818 4.89550 3.56444 0.053425 0.133165 -0.063181
2.45741 13.23337 3.70867 -0.050658 0.278774 -0.612092
1.17612 9.52911 8.66141 -0.127078 -0.015777 -0.143178
2.56898 0.62412 9.70191 -0.077382 0.299657 0.016146
7.18744 4.80070 12.45613 0.006473 0.010285 -0.124904
2.34611 14.02173 1.88112 0.033458 -0.156208 0.363485
11.08439 3.72909 3.68307 1.066023 -0.228002 0.093056
5.48694 15.46436 0.69298 -0.001127 -0.088911 0.029005
5.61156 14.39554 4.78298 0.170550 -0.118957 0.165060
-0.32687 15.46862 7.36595 0.080538 0.063071 0.133080
6.48068 1.62337 4.06143 0.194197 0.090592 0.054958
2.39747 13.67085 2.68595 0.011938 -0.093843 0.238249
6.43337 5.07842 1.50887 0.097190 0.215307 -0.092371
12.39097 5.84167 1.78213 0.041182 0.060907 -0.034672
7.08744 9.24962 14.65813 0.000434 -0.012348 0.000021
0.85216 4.92698 6.60090 0.091495 -0.150304 0.003281
6.70391 5.75320 1.29386 -0.086712 -0.138566 0.104447
7.19234 1.83901 4.20966 -0.132465 -0.021385 -0.045978
9.14771 6.51174 9.24640 0.622802 -0.772229 0.497704
5.07451 14.65024 4.33601 -0.225029 0.055160 -0.152228
12.73480 6.44237 1.48419 -0.041478 -0.059844 0.033733
14.12324 3.07852 -0.71436 0.351852 0.205282 0.194060
1.97439 4.82453 13.94004 -0.326996 -0.248828 -0.035577
3.66946 5.52350 3.23508 -0.033025 -0.133248 0.062588
5.57675 11.59333 7.71261 0.050110 0.036537 0.069226
13.50083 9.25893 5.94748 0.113447 0.096918 0.019888
5.80628 1.41399 0.57207 -0.292610 -0.213466 -0.358794
12.12352 -12.44332 -19.48418 0.220539 0.077344 0.007376
0.81036 19.33744 40.42754 0.113548 -0.583766 -0.041813
49.62910 -43.59754 28.60847 0.209178 0.115173 0.286411
1.99692 1.13827 10.55329 -0.055796 0.202246 -0.010022
6.24506 2.51312 0.47621 0.019129 0.161343 -0.101098
3.63003 2.49881 4.66473 -0.198288 0.241466 0.018310
8.44873 5.78221 8.70608 -0.085698 -0.078873 0.163448
12.18728 3.36403 3.93104 -0.692532 0.235840 -0.181577
37.01797 2.94967 -8.18593 -0.125343 0.055286 0.124281
15.64113 3.82600 17.56667 -0.115177 -0.140106 0.020530
-47.04804 56.87147 -12.39623 0.027893 -0.089875 0.119571
-----------------------------------------------------------------------------------
total drift: 0.015785 0.005718 0.004540
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -87.5335696790 eV
energy without entropy= -86.7496241147 energy(sigma->0) = -87.27225449
d Force =-0.7529882E-01[-0.759E-01,-0.747E-01] d Energy =-0.7522367E-01-0.751E-04
d Force = 0.7354424E+00[ 0.725E+00, 0.746E+00] d Ewald = 0.7354326E+00 0.986E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.281E+00 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 21.1414
eigenvalue spectrum of G is185.4970 45.2167 45.2167 15.6737 6.4088 6.4088 4.2369 2.8840 2.3183 1.4444
0.5764 0.5764 0.1979 0.1979 0.2674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.8054288E+00 (-0.1988312E+02)
number of electron 97.9999997 magnetization
augmentation part 8.7443630 magnetization
free energy = -0.867281379573E+02 energy without entropy= -0.858572915888E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 2) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1051629E+02 (-0.2617897E+01)
number of electron 98.0000008 magnetization
augmentation part 9.4795407 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0933
0.0933
free energy = -0.972444316903E+02 energy without entropy= -0.971703738614E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 3) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.4950301E+01 (-0.2046682E+01)
number of electron 97.9999997 magnetization
augmentation part 8.8323157 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0920
0.1408 0.0431
free energy = -0.922941306935E+02 energy without entropy= -0.921843205050E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 4) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.3014029E+01 (-0.5512722E+00)
number of electron 97.9999991 magnetization
augmentation part 8.7798525 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1159
0.2443 0.0649 0.0384
free energy = -0.892801014327E+02 energy without entropy= -0.890231368701E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 5) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.3556446E+00 (-0.3001129E+00)
number of electron 98.0000001 magnetization
augmentation part 8.1451889 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1109
0.2976 0.0793 0.0404 0.0264
free energy = -0.889244568269E+02 energy without entropy= -0.883777908729E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 6) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1496793E+01 (-0.1466742E+00)
number of electron 98.0000003 magnetization
augmentation part 9.1642439 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1110
0.2192 0.2192 0.0563 0.0366 0.0239
free energy = -0.874276634236E+02 energy without entropy= -0.868563967840E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 7) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.6229123E-01 (-0.2328594E+00)
number of electron 98.0000001 magnetization
augmentation part 8.9595434 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1175
0.2731 0.2731 0.0631 0.0419 0.0312 0.0224
free energy = -0.874899546519E+02 energy without entropy= -0.868364536424E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 8) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.1394879E+00 (-0.2743332E+00)
number of electron 97.9999994 magnetization
augmentation part 8.5525432 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1343
0.3550 0.3550 0.0955 0.0521 0.0383 0.0241 0.0200
free energy = -0.876294425101E+02 energy without entropy= -0.870763536390E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 9) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.1758484E+00 (-0.2929646E+00)
number of electron 97.9999999 magnetization
augmentation part 8.7024873 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1308
0.3773 0.3773 0.1048 0.0634 0.0399 0.0399 0.0239 0.0198
free energy = -0.874535941177E+02 energy without entropy= -0.868186869916E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 10) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.1048982E+00 (-0.1836704E+00)
number of electron 97.9999997 magnetization
augmentation part 8.8280713 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1256
0.3725 0.3725 0.1504 0.0746 0.0522 0.0380 0.0260 0.0244 0.0195
free energy = -0.873486959390E+02 energy without entropy= -0.865303820709E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 11) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.1893932E+00 (-0.8272822E-01)
number of electron 97.9999998 magnetization
augmentation part 8.8196314 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1293
0.4002 0.2983 0.2983 0.0863 0.0594 0.0448 0.0376 0.0196 0.0244 0.0244
free energy = -0.871593027246E+02 energy without entropy= -0.863664610612E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 12) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1243221E+00 (-0.8414160E-01)
number of electron 97.9999998 magnetization
augmentation part 8.7460907 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1334
0.3879 0.3879 0.3550 0.0970 0.0620 0.0501 0.0374 0.0266 0.0234 0.0193
0.0213
free energy = -0.872836248499E+02 energy without entropy= -0.865330444784E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 13) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1029344E+00 (-0.8090988E-01)
number of electron 97.9999999 magnetization
augmentation part 8.8588891 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1431
0.5140 0.5140 0.2671 0.1207 0.0668 0.0648 0.0450 0.0379 0.0246 0.0246
0.0197 0.0181
free energy = -0.871806904133E+02 energy without entropy= -0.864163757581E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 14) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.2484458E-02 (-0.3322095E-01)
number of electron 97.9999997 magnetization
augmentation part 8.8227863 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1502
0.5974 0.5974 0.1990 0.1990 0.0852 0.0629 0.0490 0.0383 0.0383 0.0246
0.0246 0.0197 0.0180
free energy = -0.871782059555E+02 energy without entropy= -0.863931674384E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 15) ---------------------------------------
eigenvalue-minimisations : 234
total energy-change (2. order) : 0.5446897E-02 (-0.2558467E-01)
number of electron 97.9999999 magnetization
augmentation part 8.7540162 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1650
0.7071 0.7071 0.2360 0.2360 0.0986 0.0669 0.0580 0.0457 0.0376 0.0305
0.0249 0.0243 0.0197 0.0180
free energy = -0.871727590587E+02 energy without entropy= -0.863588453454E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 16) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2728830E-01 (-0.2387109E-01)
number of electron 97.9999999 magnetization
augmentation part 8.7946616 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1986
0.9339 0.9339 0.2865 0.2865 0.1335 0.0856 0.0654 0.0546 0.0444 0.0376
0.0300 0.0249 0.0243 0.0197 0.0180
free energy = -0.871454707590E+02 energy without entropy= -0.863098949923E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 17) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.9974798E-02 (-0.6844318E-02)
number of electron 97.9999998 magnetization
augmentation part 8.8424891 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2364
1.2532 1.2532 0.3126 0.3126 0.1653 0.0993 0.0676 0.0676 0.0519 0.0445
0.0376 0.0299 0.0249 0.0243 0.0197 0.0180
free energy = -0.871554455568E+02 energy without entropy= -0.863239026773E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 18) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.1122056E-02 (-0.7958967E-02)
number of electron 97.9999999 magnetization
augmentation part 8.7925085 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2383
1.3441 1.3441 0.3154 0.3154 0.1811 0.1042 0.0770 0.0668 0.0550 0.0502
0.0441 0.0375 0.0300 0.0249 0.0243 0.0197 0.0180
free energy = -0.871565676131E+02 energy without entropy= -0.863062568770E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 19) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.2277744E-01 (-0.5298005E-02)
number of electron 97.9999998 magnetization
augmentation part 8.7994265 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2458
1.5731 1.2542 0.3591 0.2623 0.2623 0.1693 0.1009 0.0739 0.0677 0.0539
0.0495 0.0443 0.0375 0.0300 0.0249 0.0243 0.0197 0.0180
free energy = -0.871337901775E+02 energy without entropy= -0.863024302349E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 20) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.7717381E-02 (-0.1872280E-02)
number of electron 97.9999999 magnetization
augmentation part 8.7988953 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2741
2.1111 1.0610 0.6150 0.3072 0.3072 0.1819 0.1052 0.0822 0.0684 0.0684
0.0532 0.0487 0.0442 0.0375 0.0300 0.0249 0.0243 0.0197 0.0180
free energy = -0.871415075589E+02 energy without entropy= -0.862878914065E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 21) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1177254E-02 (-0.1113743E-02)
number of electron 97.9999999 magnetization
augmentation part 8.7977517 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2720
2.2118 1.0279 0.6546 0.3053 0.3053 0.1932 0.1242 0.1030 0.0775 0.0693
0.0672 0.0534 0.0488 0.0442 0.0375 0.0300 0.0249 0.0243 0.0197 0.0180
free energy = -0.871403303047E+02 energy without entropy= -0.862951883152E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 22) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.2584374E-02 (-0.6064432E-03)
number of electron 97.9999998 magnetization
augmentation part 8.7845545 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2780
2.2838 1.0013 0.6435 0.4095 0.3048 0.3048 0.1781 0.1062 0.0944 0.0741
0.0700 0.0663 0.0533 0.0487 0.0442 0.0375 0.0300 0.0249 0.0243 0.0197
0.0180
free energy = -0.871377459306E+02 energy without entropy= -0.862933862600E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 23) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.9678864E-03 (-0.4200686E-03)
number of electron 97.9999998 magnetization
augmentation part 8.7844071 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2860
2.3487 0.9603 0.6762 0.6762 0.3181 0.3181 0.1815 0.1169 0.1028 0.0838
0.0715 0.0715 0.0653 0.0534 0.0487 0.0442 0.0375 0.0300 0.0249 0.0243
0.0197 0.0180
free energy = -0.871387138170E+02 energy without entropy= -0.862936959661E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 24) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.6725169E-03 (-0.3276003E-03)
number of electron 97.9999998 magnetization
augmentation part 8.7858332 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2862
2.3704 0.9240 0.7483 0.7483 0.3377 0.3050 0.1852 0.1656 0.1083 0.0997
0.0808 0.0709 0.0709 0.0657 0.0533 0.0487 0.0442 0.0375 0.0300 0.0249
0.0243 0.0197 0.0180
free energy = -0.871380413001E+02 energy without entropy= -0.862918456802E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 25) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) : 0.1612770E-03 (-0.9806085E-04)
number of electron 97.9999998 magnetization
augmentation part 8.7886201 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3050
2.4102 0.9856 0.9856 0.8154 0.4498 0.2953 0.2953 0.1825 0.1195 0.1037
0.0913 0.0778 0.0705 0.0705 0.0652 0.0534 0.0487 0.0442 0.0375 0.0300
0.0249 0.0243 0.0197 0.0180
free energy = -0.871378800231E+02 energy without entropy= -0.862926087217E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 26) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.2551006E-03 (-0.1034135E-03)
number of electron 97.9999998 magnetization
augmentation part 8.7930788 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3108
2.4487 1.1197 1.1197 0.8037 0.4911 0.3055 0.3055 0.1835 0.1277 0.1066
0.0976 0.0828 0.0719 0.0719 0.0679 0.0655 0.0533 0.0487 0.0442 0.0375
0.0300 0.0249 0.0243 0.0197 0.0180
free energy = -0.871381351237E+02 energy without entropy= -0.862984998662E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 27) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) : 0.6168672E-05 (-0.5586157E-04)
number of electron 97.9999998 magnetization
augmentation part 8.7948313 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3091
2.4565 1.1215 1.1215 0.8217 0.4832 0.3543 0.2585 0.2585 0.1795 0.1225
0.1055 0.0971 0.0803 0.0715 0.0693 0.0693 0.0649 0.0534 0.0487 0.0442
0.0375 0.0300 0.0249 0.0243 0.0197 0.0180
free energy = -0.871381289551E+02 energy without entropy= -0.862985769996E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 28) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) : 0.1389467E-04 (-0.2465291E-04)
number of electron 97.9999998 magnetization
augmentation part 8.7917302 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3215
2.4599 1.1594 1.1594 0.8501 0.6141 0.5347 0.3001 0.3001 0.1836 0.1430
0.1235 0.1028 0.0959 0.0197 0.0180 0.0243 0.0249 0.0300 0.0375 0.0796
0.0442 0.0487 0.0534 0.0715 0.0702 0.0678 0.0648
free energy = -0.871381150604E+02 energy without entropy= -0.862965116138E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 29) ---------------------------------------
eigenvalue-minimisations : 81
total energy-change (2. order) :-0.9062393E-04 (-0.1239073E-04)
number of electron 97.9999998 magnetization
augmentation part 8.7882707 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3463
2.5490 1.6078 1.1127 0.8650 0.8650 0.4224 0.4224 0.2781 0.2781 0.1820
0.1418 0.1192 0.1035 0.0960 0.0197 0.0180 0.0243 0.0249 0.0300 0.0375
0.0797 0.0442 0.0487 0.0534 0.0708 0.0708 0.0679 0.0648
free energy = -0.871382056843E+02 energy without entropy= -0.862943052409E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 30) ---------------------------------------
eigenvalue-minimisations : 90
total energy-change (2. order) : 0.1914822E-04 (-0.2738729E-04)
number of electron 97.9999998 magnetization
augmentation part 8.7929549 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3636
2.5806 1.6748 1.2066 0.9463 0.9463 0.5913 0.4632 0.3165 0.2927 0.2311
0.1799 0.1415 0.1192 0.1034 0.0960 0.0180 0.0197 0.0243 0.0249 0.0300
0.0375 0.0442 0.0487 0.0534 0.0798 0.0709 0.0709 0.0678 0.0648
free energy = -0.871381865361E+02 energy without entropy= -0.862975055992E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 31) ---------------------------------------
eigenvalue-minimisations : 81
total energy-change (2. order) :-0.5267230E-04 (-0.2143140E-05)
number of electron 97.9999998 magnetization
augmentation part 8.7919060 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3857
2.6231 1.9830 1.1392 1.0265 1.0265 0.6900 0.5200 0.3750 0.3750 0.2586
0.2586 0.1805 0.1416 0.1191 0.1034 0.0960 0.0180 0.0197 0.0243 0.0249
0.0300 0.0375 0.0442 0.0487 0.0534 0.0798 0.0709 0.0709 0.0678 0.0648
free energy = -0.871382392084E+02 energy without entropy= -0.862969965555E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 32) ---------------------------------------
eigenvalue-minimisations : 81
total energy-change (2. order) :-0.3886823E-04 (-0.8544172E-06)
number of electron 97.9999998 magnetization
augmentation part 8.7920675 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4264
2.8815 2.3279 1.2728 1.0773 1.0773 0.8872 0.6892 0.4486 0.3925 0.3515
0.2590 0.2590 0.1804 0.1416 0.1191 0.1034 0.0960 0.0180 0.0197 0.0243
0.0249 0.0300 0.0375 0.0442 0.0487 0.0534 0.0798 0.0709 0.0709 0.0678
0.0648
free energy = -0.871382780766E+02 energy without entropy= -0.862970234391E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 33) ---------------------------------------
eigenvalue-minimisations : 81
total energy-change (2. order) :-0.3637599E-04 (-0.1049723E-05)
number of electron 97.9999998 magnetization
augmentation part 8.7914050 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4562
3.2441 2.4491 1.5832 1.0416 1.0046 1.0046 0.6494 0.6494 0.4106 0.4106
0.3387 0.2594 0.2594 0.1804 0.1416 0.1191 0.1034 0.0960 0.0180 0.0197
0.0243 0.0249 0.0300 0.0375 0.0442 0.0487 0.0534 0.0798 0.0709 0.0709
0.0678 0.0648
free energy = -0.871383144526E+02 energy without entropy= -0.862965768126E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 34) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.1978985E-04 (-0.3036555E-06)
number of electron 97.9999998 magnetization
augmentation part 8.7913140 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4974
3.8691 2.4884 1.8019 1.0985 1.0985 1.1119 0.7911 0.7333 0.4445 0.4445
0.3654 0.3529 0.2590 0.2590 0.1804 0.1416 0.1191 0.1034 0.0960 0.0180
0.0197 0.0243 0.0249 0.0300 0.0375 0.0442 0.0487 0.0534 0.0798 0.0709
0.0709 0.0678 0.0648
free energy = -0.871383342425E+02 energy without entropy= -0.862965460551E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 35) ---------------------------------------
eigenvalue-minimisations : 81
total energy-change (2. order) :-0.1563049E-04 (-0.3712058E-06)
number of electron 97.9999998 magnetization
augmentation part 8.7916060 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5306
4.4607 2.5282 2.0440 1.1692 1.1692 1.0834 0.8125 0.8125 0.5766 0.4524
0.3865 0.3865 0.3448 0.2591 0.2591 0.1804 0.1416 0.1191 0.1034 0.0960
0.0180 0.0197 0.0243 0.0249 0.0300 0.0375 0.0442 0.0487 0.0534 0.0798
0.0709 0.0709 0.0678 0.0648
free energy = -0.871383498730E+02 energy without entropy= -0.862967940101E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 36) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.9290909E-05 (-0.1604966E-06)
number of electron 97.9999998 magnetization
augmentation part 8.7916060 magnetization
free energy = -0.871383591639E+02 energy without entropy= -0.862968217623E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201 0.7089 0.6991
(the norm of the test charge is 1.0000)
1-112.1339 2 -79.6906 3 -41.3479 4 -41.9531 5 -41.3863
6 -42.8396 7 -41.5834 8 -42.2901 9 -42.7649 10 -46.0736
11 -41.4356 12 -41.2659 13 -41.5440 14 -42.2970 15 -40.7389
16 -41.1835 17 -41.2045 18 -41.3729 19 -40.7157 20 -41.5155
21 -42.8235 22 -41.4401 23 -41.1822 24 -41.5212 25 -41.6023
26 -41.3367 27 -41.2910 28 -41.2457 29 -75.3459 30 -74.7372
31 -74.7926 32 -74.8081 33 -61.8756 34 -60.2251 35 -62.5476
36 -59.7634 37 -61.8025 38 -62.7347 39 -62.7080 40 -62.5321
E-fermi : -5.5226 XC(G=0): -2.5001 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -26.6147 2.00000
3 -26.5968 2.00000
4 -26.4519 2.00000
5 -26.3570 2.00000
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27 -9.4630 2.00000
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29 -7.8075 2.00000
30 -7.6408 2.00000
31 -7.6192 2.00000
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36 -5.6672 1.93532
37 -5.6613 1.91520
38 -5.6397 1.82701
39 -5.6255 1.75619
40 -5.6204 1.72796
41 -5.6095 1.66426
42 -5.5961 1.57788
43 -5.5826 1.48374
44 -5.5690 1.38123
45 -5.5569 1.28540
46 -5.5439 1.17919
47 -5.5351 1.10587
48 -5.5314 1.07455
49 -5.5242 1.01380
50 -5.5126 0.91573
51 -5.5065 0.86394
52 -5.4982 0.79487
53 -5.4889 0.71957
54 -5.4799 0.64760
55 -5.4768 0.62385
56 -5.4667 0.54655
57 -5.4635 0.52312
58 -5.4513 0.43728
59 -5.4417 0.37390
60 -5.4262 0.28022
61 -5.4069 0.17982
62 -5.4029 0.16146
63 -5.3881 0.10035
64 -5.3786 0.06672
65 -5.3402 -0.02688
66 -5.3139 -0.05811
67 -5.2790 -0.07090
68 -5.2167 -0.05262
69 -5.1803 -0.03611
70 -5.0863 -0.00852
71 -5.0756 -0.00696
72 -3.2927 -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
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald -155.32808 -347.88799 237.30468 26.91758 -125.95489 206.09947
Hartree 1281.04307 872.21418 1674.71762 -19.05139 -51.63695 132.20085
E(xc) -348.17585 -346.84211 -348.22191 0.26046 -0.72139 0.29595
Local -2211.33323 -1571.02059 -2991.51665 24.06065 168.86292 -325.87704
n-local -11.55124 -3.44923 -3.69272 -3.20549 -3.64147 2.59886
augment 189.94607 188.87558 189.49866 0.04023 0.52967 -0.52702
Kinetic 1230.47491 1185.96834 1216.50925 -29.54473 11.56009 -16.17374
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -12.8164697 -10.0339599 -13.2931992 -0.5226866 -1.0020268 -1.3826689
in kB -6.0842243 -4.7633135 -6.3105370 -0.2481293 -0.4756814 -0.6563795
external PRESSURE = -5.7193583 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.763E+02 -.264E+03 0.951E+02 -.784E+02 0.268E+03 -.976E+02 0.124E+01 -.293E+01 0.165E+01 -.233E-03 0.125E-02 -.398E-02
-.222E+02 0.485E+02 0.367E+00 0.228E+02 -.487E+02 0.282E-01 -.727E+00 0.252E+00 -.491E+00 0.155E-03 -.213E-03 -.258E-04
0.935E+01 0.224E+01 -.758E+01 -.112E+02 -.652E+01 0.982E+01 0.180E+01 0.416E+01 -.217E+01 0.231E-03 -.423E-03 0.309E-05
0.396E+01 0.136E+02 -.111E+02 -.395E+01 -.138E+02 0.115E+02 -.439E-01 0.366E+00 -.844E+00 -.914E-04 0.251E-03 -.118E-03
0.256E+01 -.283E+01 -.164E+01 -.267E+01 0.280E+01 0.152E+01 -.265E-02 0.482E-02 -.127E-01 0.123E-03 0.534E-03 -.890E-04
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0.784E+01 0.226E+01 0.190E+02 -.812E+01 -.738E+00 -.225E+02 0.281E+00 -.147E+01 0.338E+01 -.104E-03 0.240E-04 0.195E-03
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0.488E+01 0.141E+01 -.187E+00 -.461E+01 -.125E+01 0.307E+00 0.241E-01 0.126E-01 0.647E-01 -.947E-04 -.325E-03 0.817E-03
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-.155E+01 -.308E+01 -.481E+00 0.166E+01 0.316E+01 0.518E+00 -.950E-02 0.127E-01 -.155E-01 -.251E-03 0.215E-03 -.495E-03
0.223E+01 0.137E+03 -.467E+02 -.423E+01 -.142E+03 0.481E+02 0.180E+01 0.447E+01 -.163E+01 -.125E-02 -.201E-04 0.667E-03
0.230E+01 0.190E+02 -.103E+02 -.253E+01 -.191E+02 0.102E+02 0.390E+00 0.127E+00 0.756E-01 -.287E-02 -.230E-02 -.357E-03
0.133E+02 -.398E+02 -.179E+01 -.137E+02 0.404E+02 0.192E+01 0.501E+00 -.105E+01 -.127E+00 0.149E-02 -.215E-03 0.643E-03
0.474E+02 0.271E+02 0.657E+02 -.484E+02 -.269E+02 -.680E+02 0.116E+01 -.144E+00 0.246E+01 0.189E-03 -.121E-02 0.120E-02
0.371E+02 0.178E+02 -.147E+02 -.460E+02 -.117E+02 0.286E+02 0.887E+01 -.594E+01 -.138E+02 0.197E-02 -.399E-02 0.554E-03
-.973E+02 -.175E+03 0.117E+02 0.108E+03 0.200E+03 -.139E+02 -.102E+02 -.251E+02 0.214E+01 -.904E-03 -.596E-03 0.964E-03
0.245E+02 0.543E+01 -.147E+02 -.241E+02 -.598E+01 0.147E+02 -.638E+00 0.771E+00 -.624E-01 0.815E-03 -.812E-03 -.873E-03
-.648E+02 0.153E+03 -.759E+02 0.604E+02 -.164E+03 0.733E+02 0.447E+01 0.106E+02 0.283E+01 -.614E-03 -.889E-03 -.160E-02
-.196E+02 0.139E+02 -.348E+01 0.344E+02 -.196E+02 0.793E+01 -.154E+02 0.589E+01 -.462E+01 -.807E-03 -.120E-03 -.380E-03
-.101E+02 0.212E+02 0.168E+01 0.102E+02 -.214E+02 -.193E+01 -.162E+00 0.316E+00 0.432E+00 0.488E-04 -.606E-03 -.133E-02
0.171E+02 -.105E+02 0.830E+01 -.171E+02 0.110E+02 -.821E+01 -.860E-01 -.654E+00 -.881E-01 -.246E-03 -.751E-03 0.675E-03
0.387E+01 0.832E+01 0.634E+01 -.391E+01 -.818E+01 -.653E+01 0.673E-01 -.219E+00 0.302E+00 -.709E-04 0.357E-04 -.294E-03
-----------------------------------------------------------------------------------------------
0.691E+01 0.797E+01 0.860E+01 0.644E-13 0.115E-12 -.364E-13 -.689E+01 -.796E+01 -.860E+01 -.133E-02 -.107E-01 -.199E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.73600 7.41664 7.85737 -0.890587 0.775685 -0.755932
-9.06007 -0.00750 24.63123 -0.122323 0.069108 -0.096471
3.40129 4.89528 3.56248 -0.058328 -0.125598 0.071767
2.46131 13.21418 3.74383 -0.041433 0.221283 -0.452604
1.20218 9.53188 8.69058 -0.113126 -0.016478 -0.129860
2.58259 0.58250 9.69621 0.000044 0.212284 -0.034328
7.18613 4.79872 12.47566 0.002401 0.004472 -0.109673
2.33851 14.01127 1.89014 -0.001063 0.055521 -0.136995
11.04653 3.73148 3.67825 0.948998 -0.197050 0.079873
5.49097 15.47532 0.69008 -0.004833 -0.105156 0.036786
5.61899 14.39523 4.78688 -0.127426 0.022378 -0.084494
-0.34454 15.46658 7.35591 0.087190 0.057467 0.133095
6.47463 1.61795 4.06089 0.312636 0.129209 0.081118
2.39396 13.68338 2.64209 0.034539 -0.242916 0.579556
6.43181 5.07658 1.51130 0.049488 0.094580 -0.055375
12.39025 5.83819 1.78402 0.101424 0.165895 -0.087033
7.08734 9.25134 14.66028 0.000491 -0.012565 -0.000156
0.83961 4.95634 6.64377 0.082262 -0.128820 0.035355
6.70382 5.74392 1.28968 -0.038535 -0.012767 0.069171
7.18888 1.83542 4.21418 -0.253418 -0.052338 -0.067200
9.09343 6.60336 9.20042 0.573171 -0.989768 0.449189
5.07557 14.65655 4.33119 0.071905 -0.090031 0.099025
12.73488 6.44201 1.48311 -0.101629 -0.165013 0.086465
14.07116 3.04888 -0.79320 0.291866 0.171800 0.185087
2.01582 4.85293 13.94841 -0.290242 -0.218733 -0.076826
3.66595 5.51735 3.23870 0.078032 0.127999 -0.072587
5.56326 11.51633 7.67877 0.057638 -0.031831 0.046489
13.48414 9.23308 5.95456 0.104123 0.085331 0.020489
5.82657 1.42272 0.60409 -0.200179 -0.094004 -0.299806
12.04957 -12.45314 -19.46895 0.155301 0.052424 0.026254
0.89072 19.46019 40.47876 0.120752 -0.439765 0.004209
49.63108 -43.60979 28.60032 0.130566 0.094402 0.145767
2.00432 1.07772 10.54800 -0.048261 0.175523 0.037231
6.25154 2.52353 0.47884 0.007327 0.070217 -0.056252
3.59316 2.46039 4.61865 -0.263205 0.220528 -0.043587
8.44834 5.76982 8.68099 0.030560 0.055619 0.254563
12.14436 3.37390 3.93023 -0.597331 0.200048 -0.167807
37.12469 2.97068 -8.16623 -0.034317 0.087831 0.180125
15.62034 3.82611 17.50918 -0.081950 -0.150633 -0.002215
-47.05355 56.89711 -12.43014 0.027471 -0.076138 0.107588
-----------------------------------------------------------------------------------
total drift: 0.018792 0.000596 -0.000216
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -87.1383591639 eV
energy without entropy= -86.2968217623 energy(sigma->0) = -86.85784670
d Force =-0.4003313E+00[-0.385E+00,-0.416E+00] d Energy =-0.3952105E+00-0.512E-02
d Force = 0.6193210E+01[ 0.561E+01, 0.678E+01] d Ewald = 0.6199212E+01-0.600E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.251E+00 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 21.0591
eigenvalue spectrum of G is172.2367 82.6592 25.4235 9.4900 9.4900 6.7937 3.0174 1.6557 1.6557 1.4132
1.4132 0.2836 0.0265 0.1642 0.1642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 1) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.3067589E-03 (-0.2573108E+00)
number of electron 97.9999994 magnetization
augmentation part 8.7830556 magnetization
free energy = -0.871380431141E+02 energy without entropy= -0.862824384842E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 2) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1254633E+01 (-0.5536431E+00)
number of electron 97.9999996 magnetization
augmentation part 9.2975518 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0742
0.0742
free energy = -0.883926759611E+02 energy without entropy= -0.877383844764E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 3) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1007919E+01 (-0.3281065E+00)
number of electron 97.9999992 magnetization
augmentation part 7.7520573 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1137
0.2043 0.0231
free energy = -0.894005952870E+02 energy without entropy= -0.888999429644E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 4) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1065643E+01 (-0.6608743E+00)
number of electron 97.9999980 magnetization
augmentation part 8.5321224 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1024
0.2469 0.0371 0.0231
free energy = -0.883349518867E+02 energy without entropy= -0.880566920616E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 5) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.9877916E+00 (-0.2130073E+00)
number of electron 97.9999995 magnetization
augmentation part 8.6874238 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0828
0.2329 0.0537 0.0222 0.0222
free energy = -0.873471602940E+02 energy without entropy= -0.866536240286E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 6) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.5993760E-01 (-0.6716825E-01)
number of electron 97.9999992 magnetization
augmentation part 8.8484342 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0726
0.1439 0.1439 0.0354 0.0235 0.0164
free energy = -0.872872226946E+02 energy without entropy= -0.865264286231E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 7) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2191435E-01 (-0.4327867E-01)
number of electron 97.9999992 magnetization
augmentation part 8.8608532 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0869
0.2052 0.2052 0.0456 0.0275 0.0218 0.0160
free energy = -0.872653083454E+02 energy without entropy= -0.864900955631E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 8) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.4624042E-01 (-0.4356640E-01)
number of electron 97.9999993 magnetization
augmentation part 8.8326065 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1005
0.2738 0.2738 0.0574 0.0374 0.0244 0.0207 0.0157
free energy = -0.872190679261E+02 energy without entropy= -0.864873196843E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 9) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1649701E-01 (-0.4764898E-01)
number of electron 97.9999994 magnetization
augmentation part 8.7141127 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1023
0.3099 0.3099 0.0719 0.0428 0.0271 0.0224 0.0192 0.0156
free energy = -0.872025709157E+02 energy without entropy= -0.863385161441E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 10) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.6443396E-03 (-0.7129687E-01)
number of electron 97.9999995 magnetization
augmentation part 8.7830612 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1062
0.3340 0.3340 0.1182 0.0495 0.0399 0.0246 0.0222 0.0156 0.0181
free energy = -0.872032152554E+02 energy without entropy= -0.863516132735E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 11) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.3621097E-03 (-0.3291864E-01)
number of electron 97.9999994 magnetization
augmentation part 8.7683107 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1088
0.3062 0.3062 0.2578 0.0566 0.0473 0.0340 0.0247 0.0216 0.0156 0.0181
free energy = -0.872035773651E+02 energy without entropy= -0.863608663597E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 12) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.5122817E-01 (-0.2470054E-01)
number of electron 97.9999993 magnetization
augmentation part 8.7895405 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1221
0.5666 0.2550 0.2550 0.0670 0.0525 0.0381 0.0289 0.0244 0.0217 0.0156
0.0180
free energy = -0.871523491919E+02 energy without entropy= -0.863041750777E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 13) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.1753844E-01 (-0.2026597E-01)
number of electron 97.9999994 magnetization
augmentation part 8.7566151 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1379
0.8167 0.2566 0.2566 0.0910 0.0546 0.0435 0.0338 0.0156 0.0246 0.0180
0.0226 0.0211
free energy = -0.871348107537E+02 energy without entropy= -0.863018457525E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 14) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.2693188E-02 (-0.1651197E-01)
number of electron 97.9999993 magnetization
augmentation part 8.7921840 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1592
1.1204 0.2734 0.2734 0.1257 0.0549 0.0535 0.0381 0.0299 0.0246 0.0156
0.0219 0.0180 0.0197
free energy = -0.871375039413E+02 energy without entropy= -0.863032558428E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 15) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.6404986E-02 (-0.5769353E-02)
number of electron 97.9999993 magnetization
augmentation part 8.8072969 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1649
1.2202 0.2887 0.2887 0.1612 0.0767 0.0607 0.0463 0.0371 0.0290 0.0247
0.0156 0.0218 0.0180 0.0196
free energy = -0.871439089278E+02 energy without entropy= -0.863367167555E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 16) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.6810808E-02 (-0.3033208E-02)
number of electron 97.9999993 magnetization
augmentation part 8.8091189 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1627
1.1820 0.2886 0.2886 0.2358 0.1015 0.0782 0.0520 0.0479 0.0368 0.0290
0.0246 0.0156 0.0218 0.0180 0.0196
free energy = -0.871507197353E+02 energy without entropy= -0.863518063768E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 17) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.5434015E-02 (-0.5918503E-03)
number of electron 97.9999993 magnetization
augmentation part 8.8109722 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1576
1.1297 0.2926 0.2926 0.1648 0.1648 0.1471 0.0595 0.0595 0.0458 0.0370
0.0290 0.0247 0.0156 0.0218 0.0180 0.0196
free energy = -0.871452857208E+02 energy without entropy= -0.863413795458E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 18) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.4793595E-02 (-0.8885592E-04)
number of electron 97.9999993 magnetization
augmentation part 8.8082405 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1905
0.7326 0.7326 0.7243 0.2503 0.2503 0.1287 0.0870 0.0661 0.0553 0.0463
0.0369 0.0290 0.0247 0.0156 0.0218 0.0180 0.0196
free energy = -0.871404921257E+02 energy without entropy= -0.863315690423E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 19) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.7548710E-02 (-0.2068579E-03)
number of electron 97.9999993 magnetization
augmentation part 8.8019215 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2643
1.5398 1.5398 0.5204 0.2560 0.2560 0.1331 0.1034 0.0771 0.0644 0.0556
0.0463 0.0370 0.0290 0.0247 0.0156 0.0218 0.0180 0.0196
free energy = -0.871329434153E+02 energy without entropy= -0.863138097273E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 20) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.5757552E-02 (-0.7190101E-03)
number of electron 97.9999993 magnetization
augmentation part 8.7935912 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2688
1.7660 1.4884 0.5425 0.2553 0.2553 0.1685 0.1283 0.0974 0.0733 0.0642
0.0556 0.0463 0.0370 0.0290 0.0247 0.0156 0.0218 0.0180 0.0196
free energy = -0.871271858636E+02 energy without entropy= -0.862865168382E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 21) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.2695261E-02 (-0.1857632E-03)
number of electron 97.9999993 magnetization
augmentation part 8.7945686 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2712
2.1416 1.2221 0.5041 0.2544 0.2544 0.2854 0.1463 0.1175 0.0950 0.0721
0.0643 0.0556 0.0463 0.0370 0.0290 0.0247 0.0156 0.0218 0.0180 0.0196
free energy = -0.871298811242E+02 energy without entropy= -0.862898717301E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 22) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.4918525E-03 (-0.9374921E-04)
number of electron 97.9999993 magnetization
augmentation part 8.7917662 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2738
2.3195 1.0412 0.5049 0.5049 0.2552 0.2552 0.1674 0.1239 0.0983 0.0766
0.0711 0.0642 0.0556 0.0463 0.0370 0.0290 0.0247 0.0156 0.0218 0.0180
0.0196
free energy = -0.871303729768E+02 energy without entropy= -0.862893978170E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 23) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.6169578E-04 (-0.4512509E-04)
number of electron 97.9999993 magnetization
augmentation part 8.7919952 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2663
2.3383 0.9932 0.5198 0.5198 0.2555 0.2555 0.1817 0.1233 0.1031 0.0900
0.0772 0.0703 0.0643 0.0556 0.0463 0.0370 0.0290 0.0247 0.0156 0.0218
0.0180 0.0196
free energy = -0.871303112810E+02 energy without entropy= -0.862890322786E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 24) ---------------------------------------
eigenvalue-minimisations : 90
total energy-change (2. order) : 0.3233902E-04 (-0.1463867E-04)
number of electron 97.9999993 magnetization
augmentation part 8.7932548 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2751
2.3486 0.9472 0.5753 0.5753 0.4180 0.2559 0.2559 0.1601 0.1265 0.1005
0.0912 0.0732 0.0679 0.0642 0.0556 0.0463 0.0370 0.0290 0.0247 0.0156
0.0218 0.0180 0.0196
free energy = -0.871302789420E+02 energy without entropy= -0.862881622591E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 25) ---------------------------------------
eigenvalue-minimisations : 81
total energy-change (2. order) :-0.5711325E-04 (-0.1171047E-04)
number of electron 97.9999993 magnetization
augmentation part 8.7932048 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2908
2.3634 0.8701 0.8367 0.8367 0.5055 0.2557 0.2557 0.1658 0.1281 0.1102
0.0974 0.0824 0.0731 0.0642 0.0674 0.0556 0.0463 0.0370 0.0290 0.0247
0.0156 0.0218 0.0180 0.0196
free energy = -0.871303360552E+02 energy without entropy= -0.862894505960E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 26) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) : 0.2668633E-04 (-0.1339070E-04)
number of electron 97.9999993 magnetization
augmentation part 8.7930430 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3023
2.3857 1.0385 1.0385 0.8010 0.5419 0.2556 0.2556 0.2120 0.1614 0.1246
0.1012 0.0934 0.0782 0.0722 0.0642 0.0669 0.0556 0.0463 0.0370 0.0290
0.0247 0.0156 0.0218 0.0180 0.0196
free energy = -0.871303093689E+02 energy without entropy= -0.862897662541E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 27) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) : 0.2843753E-04 (-0.5211625E-05)
number of electron 97.9999993 magnetization
augmentation part 8.7933524 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3140
2.4354 1.1532 1.1532 0.7819 0.5792 0.3873 0.2557 0.2557 0.1657 0.1282
0.1282 0.1005 0.0919 0.0765 0.0722 0.0642 0.0668 0.0556 0.0463 0.0370
0.0290 0.0247 0.0156 0.0218 0.0180 0.0196
free energy = -0.871302809314E+02 energy without entropy= -0.862889799239E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 28) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.4130494E-05 (-0.1116185E-04)
number of electron 97.9999993 magnetization
augmentation part 8.7926066 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3112
2.4607 1.1989 1.1989 0.6681 0.6681 0.4370 0.2556 0.2556 0.1679 0.1424
0.1272 0.1007 0.0933 0.0156 0.0180 0.0196 0.0218 0.0247 0.0290 0.0370
0.0463 0.0556 0.0822 0.0754 0.0642 0.0715 0.0668
free energy = -0.871302850619E+02 energy without entropy= -0.862880143644E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 29) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.7014028E-05 (-0.2011970E-05)
number of electron 97.9999993 magnetization
augmentation part 8.7926066 magnetization
free energy = -0.871302920759E+02 energy without entropy= -0.862877404995E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201 0.7089 0.6991
(the norm of the test charge is 1.0000)
1-112.1326 2 -79.6887 3 -41.3079 4 -41.9558 5 -41.3857
6 -42.8714 7 -41.5813 8 -42.3106 9 -42.8991 10 -46.0940
11 -41.4037 12 -41.2648 13 -41.5761 14 -42.3208 15 -40.7088
16 -41.1694 17 -41.2023 18 -41.3727 19 -40.6846 20 -41.5484
21 -42.8175 22 -41.4076 23 -41.1683 24 -41.5185 25 -41.5988
26 -41.2970 27 -41.2893 28 -41.2449 29 -75.3570 30 -74.7364
31 -74.7915 32 -74.8086 33 -61.8742 34 -60.2353 35 -62.5450
36 -59.7670 37 -61.7753 38 -62.7325 39 -62.7064 40 -62.5300
E-fermi : -5.5215 XC(G=0): -2.5014 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.6733 2.00000
2 -26.6138 2.00000
3 -26.5955 2.00000
4 -26.4501 2.00000
5 -26.3557 2.00000
6 -23.9689 2.00000
7 -20.3802 2.00000
8 -17.2988 2.00000
9 -17.0092 2.00000
10 -16.9891 2.00000
11 -16.6412 2.00000
12 -16.3833 2.00000
13 -15.9158 2.00000
14 -15.9133 2.00000
15 -14.0451 2.00000
16 -14.0018 2.00000
17 -13.9948 2.00000
18 -13.9165 2.00000
19 -11.7239 2.00000
20 -10.5911 2.00000
21 -10.3210 2.00000
22 -10.0525 2.00000
23 -9.9048 2.00000
24 -9.8855 2.00000
25 -9.7398 2.00000
26 -9.5667 2.00000
27 -9.4579 2.00000
28 -7.9696 2.00000
29 -7.8078 2.00000
30 -7.6461 2.00000
31 -7.6223 2.00000
32 -5.8961 2.02360
33 -5.7278 2.05617
34 -5.7032 2.02559
35 -5.6871 1.99356
36 -5.6661 1.93506
37 -5.6596 1.91301
38 -5.6385 1.82619
39 -5.6239 1.75304
40 -5.6191 1.72653
41 -5.6080 1.66128
42 -5.5952 1.57888
43 -5.5814 1.48199
44 -5.5681 1.38275
45 -5.5557 1.28429
46 -5.5429 1.18000
47 -5.5340 1.10517
48 -5.5302 1.07312
49 -5.5233 1.01515
50 -5.5115 0.91519
51 -5.5053 0.86348
52 -5.4968 0.79281
53 -5.4878 0.71870
54 -5.4788 0.64739
55 -5.4758 0.62424
56 -5.4655 0.54586
57 -5.4624 0.52312
58 -5.4505 0.43855
59 -5.4409 0.37528
60 -5.4257 0.28294
61 -5.4069 0.18460
62 -5.4022 0.16287
63 -5.3885 0.10584
64 -5.3783 0.06906
65 -5.3386 -0.02767
66 -5.3141 -0.05715
67 -5.2799 -0.07083
68 -5.2191 -0.05421
69 -5.1841 -0.03820
70 -5.0955 -0.01026
71 -5.0746 -0.00697
72 -3.2916 -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
-25.952 -0.041 0.061 -0.064 -0.005 8.067 0.020 -0.029
-0.041 -25.932 -0.042 -0.049 0.064 0.020 8.058 0.020
0.061 -0.042 -25.998 -0.017 0.069 -0.029 0.020 8.089
-0.064 -0.049 -0.017 -26.047 -0.029 0.031 0.024 0.009
-0.005 0.064 0.069 -0.029 -25.946 0.002 -0.030 -0.033
8.067 0.020 -0.029 0.031 0.002 2.192 -0.005 0.011
0.020 8.058 0.020 0.024 -0.030 -0.005 2.196 -0.007
-0.029 0.020 8.089 0.009 -0.033 0.011 -0.007 2.183
0.031 0.024 0.009 8.113 0.014 -0.013 -0.010 -0.003
0.002 -0.030 -0.033 0.014 8.065 0.000 0.012 0.013
-0.003 -0.004 -0.001 0.001 -0.003 0.009 0.012 0.004
0.011 0.013 0.005 0.003 0.012 -0.017 -0.022 -0.008
-0.001 -0.001 -0.002 -0.000 -0.003 0.008 0.008 0.006
-0.000 0.003 -0.002 -0.001 -0.000 -0.002 -0.012 0.006
0.003 -0.000 0.001 -0.001 -0.001 -0.012 -0.002 -0.003
-0.002 -0.002 -0.003 0.000 -0.005 0.013 0.014 0.011
0.000 0.005 -0.002 -0.002 -0.000 -0.003 -0.020 0.010
0.005 0.000 0.001 -0.002 -0.002 -0.019 -0.003 -0.006
total augmentation occupancy for first ion, spin component: 1
2.003 0.003 0.001 -0.001 0.001 0.011 0.009 0.005 -0.004 0.005 -0.010 -0.011 0.062 -0.021 -0.026 -0.029
0.003 2.003 0.001 -0.001 0.002 0.009 0.013 0.002 -0.005 0.008 -0.011 -0.013 0.073 -0.038 -0.021 -0.035
0.001 0.001 2.002 0.000 0.000 0.005 0.002 0.006 0.000 0.003 -0.004 -0.004 0.035 -0.013 -0.016 -0.017
-0.001 -0.001 0.000 2.002 0.000 -0.004 -0.005 0.000 0.006 0.000 0.003 -0.000 -0.022 0.015 0.011 0.010
0.001 0.002 0.000 0.000 2.003 0.006 0.008 0.003 0.000 0.011 -0.009 -0.010 0.073 -0.032 -0.021 -0.036
0.011 0.009 0.005 -0.004 0.006 0.029 0.016 0.013 -0.015 0.009 -0.034 -0.011 0.200 -0.057 -0.178 -0.059
0.009 0.013 0.002 -0.005 0.008 0.016 0.035 0.001 -0.014 0.021 -0.039 -0.012 0.236 -0.207 -0.052 -0.068
0.005 0.002 0.006 0.000 0.003 0.013 0.001 0.017 0.004 0.016 -0.017 -0.004 0.143 0.059 -0.058 -0.033
-0.004 -0.005 0.000 0.006 0.000 -0.015 -0.014 0.004 0.019 0.007 0.032 0.007 -0.054 0.111 0.116 0.025
0.005 0.008 0.003 0.000 0.011 0.009 0.021 0.016 0.007 0.039 -0.033 -0.008 0.275 -0.057 0.031 -0.066
-0.010 -0.011 -0.004 0.003 -0.009 -0.034 -0.039 -0.017 0.032 -0.033 2.004 0.016 -0.241 0.116 0.119 0.166
-0.011 -0.013 -0.004 -0.000 -0.010 -0.011 -0.012 -0.004 0.007 -0.008 0.016 0.006 -0.103 0.058 0.053 0.034
0.062 0.073 0.035 -0.022 0.073 0.200 0.236 0.143 -0.054 0.275 -0.241 -0.103 2.702 -0.883 -0.726 -0.689
-0.021 -0.038 -0.013 0.015 -0.032 -0.057 -0.207 0.059 0.111 -0.057 0.116 0.058 -0.883 1.472 0.203 0.276
-0.026 -0.021 -0.016 0.011 -0.021 -0.178 -0.052 -0.058 0.116 0.031 0.119 0.053 -0.726 0.203 1.315 0.234
-0.029 -0.035 -0.017 0.010 -0.036 -0.059 -0.068 -0.033 0.025 -0.066 0.166 0.034 -0.689 0.276 0.234 0.210
0.010 0.017 0.008 -0.006 0.015 0.032 0.050 -0.004 -0.034 0.013 -0.082 -0.021 0.276 -0.317 -0.170 -0.103
0.010 0.010 0.007 -0.004 0.011 0.043 0.030 0.008 -0.035 0.001 -0.077 -0.019 0.234 -0.170 -0.287 -0.090
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald -155.76797 -346.67411 236.57442 27.01246 -124.73651 205.93471
Hartree 1280.59828 873.32003 1673.77811 -18.70265 -50.62279 131.83775
E(xc) -348.20722 -346.86971 -348.25041 0.26137 -0.72208 0.29831
Local -2210.22158 -1573.60030 -2989.79690 23.45399 166.73920 -325.24620
n-local -11.70970 -3.51756 -3.81964 -3.15296 -3.61466 2.59368
augment 189.93170 188.87156 189.48614 0.03735 0.51831 -0.52982
Kinetic 1230.84984 1186.16895 1216.64306 -29.60907 11.52344 -16.23784
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -12.4187688 -10.1932835 -13.2773431 -0.6995136 -0.9150802 -1.3494212
in kB -5.8954281 -4.8389475 -6.3030098 -0.3320725 -0.4344061 -0.6405961
external PRESSURE = -5.6791285 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.763E+02 -.264E+03 0.948E+02 -.784E+02 0.268E+03 -.973E+02 0.126E+01 -.295E+01 0.167E+01 -.225E-01 0.386E-02 0.174E-01
-.223E+02 0.484E+02 0.505E+00 0.229E+02 -.486E+02 -.124E+00 -.738E+00 0.245E+00 -.478E+00 -.736E-02 0.154E-02 0.542E-02
0.929E+01 0.212E+01 -.755E+01 -.110E+02 -.615E+01 0.966E+01 0.176E+01 0.409E+01 -.213E+01 0.105E-02 -.127E-02 -.147E-04
0.396E+01 0.136E+02 -.111E+02 -.396E+01 -.138E+02 0.115E+02 -.421E-01 0.359E+00 -.834E+00 0.111E-02 -.454E-03 0.444E-03
0.255E+01 -.283E+01 -.163E+01 -.266E+01 0.281E+01 0.151E+01 -.282E-02 0.484E-02 -.129E-01 0.919E-03 0.890E-03 0.235E-03
-.110E+02 0.230E+02 0.292E+02 0.139E+02 -.252E+02 -.333E+02 -.279E+01 0.235E+01 0.400E+01 0.400E-02 -.817E-03 0.893E-03
-.331E+01 -.650E+01 -.289E+01 0.330E+01 0.647E+01 0.280E+01 0.107E-01 0.303E-01 -.159E-01 -.202E-02 -.107E-02 -.640E-03
0.790E+01 0.216E+01 0.191E+02 -.821E+01 -.569E+00 -.227E+02 0.299E+00 -.150E+01 0.343E+01 0.164E-02 0.228E-03 -.198E-02
0.319E+02 -.103E+02 0.957E+01 -.358E+02 0.117E+02 -.106E+02 0.458E+01 -.147E+01 0.102E+01 -.484E-01 0.155E-01 -.109E-01
0.181E+02 0.788E+02 -.120E+02 -.207E+02 -.862E+02 0.126E+02 0.260E+01 0.723E+01 -.565E+00 -.208E-02 0.156E-02 -.469E-02
-.162E+02 0.201E+02 -.134E+02 0.195E+02 -.217E+02 0.162E+02 -.352E+01 0.171E+01 -.300E+01 -.647E-03 0.429E-03 0.162E-02
0.429E+01 0.721E+01 0.195E+01 -.424E+01 -.715E+01 -.183E+01 0.323E-01 -.888E-02 0.109E-01 0.374E-02 -.280E-02 0.298E-02
0.976E+01 0.104E+02 0.277E+01 -.143E+02 -.117E+02 -.373E+01 0.465E+01 0.143E+01 0.100E+01 -.337E-02 -.202E-03 0.129E-02
0.466E+01 0.131E+02 -.676E+01 -.442E+01 -.145E+02 0.100E+02 -.203E+00 0.118E+01 -.264E+01 0.134E-02 0.187E-04 -.135E-02
0.297E+01 0.153E+01 -.589E+01 -.463E+01 -.570E+01 0.716E+01 0.177E+01 0.441E+01 -.138E+01 -.228E-02 -.343E-03 -.137E-02
0.983E+01 0.694E+01 -.279E+01 -.119E+02 -.106E+02 0.459E+01 0.221E+01 0.390E+01 -.192E+01 0.125E-02 0.102E-01 -.886E-02
-.108E+01 -.367E+01 -.458E+00 0.108E+01 0.365E+01 0.448E+00 0.325E-02 0.487E-02 0.106E-01 -.716E-03 0.434E-03 -.763E-03
0.329E+01 -.640E+01 0.478E-01 -.324E+01 0.629E+01 0.155E-01 0.224E-01 -.140E-01 -.259E-01 0.528E-02 0.121E-02 0.249E-02
-.107E+02 -.305E+02 0.723E+01 0.124E+02 0.346E+02 -.861E+01 -.177E+01 -.433E+01 0.150E+01 -.211E-02 0.136E-03 -.138E-02
-.278E+02 -.184E+00 -.269E+01 0.323E+02 0.159E+01 0.364E+01 -.464E+01 -.140E+01 -.986E+00 -.530E-02 -.756E-03 0.171E-02
-.510E+02 -.167E+02 -.461E+02 0.541E+02 0.183E+02 0.487E+02 -.251E+01 -.264E+01 -.214E+01 -.306E-02 0.157E-03 0.491E-03
0.135E+02 0.725E+01 0.938E+01 -.168E+02 -.573E+01 -.121E+02 0.353E+01 -.167E+01 0.291E+01 -.167E-03 0.764E-03 0.106E-02
-.833E+01 -.240E+02 0.117E+02 0.104E+02 0.276E+02 -.135E+02 -.224E+01 -.391E+01 0.197E+01 0.165E-02 0.697E-02 -.530E-02
0.485E+01 0.141E+01 -.212E+00 -.459E+01 -.126E+01 0.332E+00 0.235E-01 0.122E-01 0.642E-01 0.321E-02 -.591E-03 -.326E-02
0.295E+01 -.100E+02 -.728E+00 -.321E+01 0.983E+01 0.624E+00 -.325E-01 -.771E-02 0.239E-01 0.218E-02 -.125E-02 -.593E-03
-.440E+01 -.296E+02 0.972E+01 0.614E+01 0.336E+02 -.119E+02 -.174E+01 -.412E+01 0.215E+01 0.669E-03 -.914E-03 -.504E-04
0.295E+01 0.808E+00 0.113E+01 -.291E+01 -.784E+00 -.106E+01 0.182E-01 -.567E-01 -.238E-01 -.385E-03 0.156E-02 0.153E-02
-.155E+01 -.310E+01 -.462E+00 0.166E+01 0.317E+01 0.502E+00 -.930E-02 0.124E-01 -.150E-01 0.980E-03 0.245E-02 0.645E-03
0.206E+01 0.137E+03 -.470E+02 -.402E+01 -.142E+03 0.484E+02 0.179E+01 0.448E+01 -.167E+01 -.167E-01 0.512E-03 -.257E-01
0.219E+01 0.190E+02 -.102E+02 -.242E+01 -.191E+02 0.102E+02 0.387E+00 0.125E+00 0.799E-01 -.112E-02 -.363E-02 0.631E-02
0.132E+02 -.396E+02 -.182E+01 -.136E+02 0.402E+02 0.195E+01 0.492E+00 -.101E+01 -.119E+00 0.125E-01 -.200E-02 0.146E-02
0.476E+02 0.272E+02 0.661E+02 -.486E+02 -.269E+02 -.685E+02 0.119E+01 -.136E+00 0.251E+01 0.311E-02 -.228E-02 -.771E-02
0.374E+02 0.177E+02 -.149E+02 -.465E+02 -.116E+02 0.288E+02 0.894E+01 -.590E+01 -.138E+02 0.145E-01 -.398E-02 0.245E-02
-.972E+02 -.175E+03 0.118E+02 0.107E+03 0.200E+03 -.140E+02 -.102E+02 -.251E+02 0.215E+01 -.148E-01 -.674E-02 -.145E-01
0.245E+02 0.550E+01 -.149E+02 -.241E+02 -.605E+01 0.149E+02 -.669E+00 0.771E+00 -.936E-01 0.716E-02 -.503E-03 0.255E-02
-.649E+02 0.153E+03 -.758E+02 0.604E+02 -.164E+03 0.732E+02 0.448E+01 0.106E+02 0.282E+01 -.118E-01 0.180E-02 0.528E-02
-.207E+02 0.142E+02 -.361E+01 0.358E+02 -.200E+02 0.813E+01 -.154E+02 0.590E+01 -.462E+01 0.106E-01 -.296E-02 0.807E-03
-.997E+01 0.215E+02 0.180E+01 0.101E+02 -.217E+02 -.208E+01 -.124E+00 0.338E+00 0.453E+00 -.163E-01 -.493E-02 0.106E-01
0.172E+02 -.104E+02 0.825E+01 -.173E+02 0.109E+02 -.816E+01 -.426E-01 -.662E+00 -.784E-01 0.409E-01 0.242E-02 -.131E-01
0.387E+01 0.836E+01 0.632E+01 -.391E+01 -.821E+01 -.651E+01 0.658E-01 -.213E+00 0.294E+00 0.176E-02 -.660E-02 -.131E-02
-----------------------------------------------------------------------------------------------
0.667E+01 0.791E+01 0.848E+01 -.409E-13 0.675E-13 -.302E-13 -.662E+01 -.791E+01 -.845E+01 -.415E-01 0.857E-02 -.359E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.73600 7.41664 7.85737 -0.885940 0.766354 -0.749720
-9.06237 -0.01090 24.63481 -0.124586 0.066546 -0.092220
3.40048 4.89198 3.56391 0.018859 0.054361 -0.022326
2.46096 13.21442 3.74407 -0.038548 0.211608 -0.434178
1.20223 9.53146 8.69071 -0.114911 -0.017155 -0.131611
2.58603 0.57797 9.69543 0.045115 0.170459 -0.095831
7.18588 4.79840 12.47821 0.001895 0.003541 -0.108186
2.33624 14.00903 1.89277 -0.006793 0.090657 -0.221507
11.04638 3.73124 3.67783 0.634129 -0.096103 0.009364
5.49265 15.47785 0.68978 -0.025693 -0.168669 0.045499
5.62125 14.39393 4.78859 -0.251601 0.082256 -0.188863
-0.34722 15.46838 7.35775 0.089288 0.057215 0.135751
6.47697 1.61817 4.06102 0.134092 0.074058 0.042386
2.39437 13.68113 2.63901 0.037899 -0.268135 0.646124
6.43080 5.07360 1.51192 0.112253 0.247757 -0.106303
12.38971 5.83621 1.78488 0.146687 0.243971 -0.125906
7.08733 9.25142 14.66086 0.000685 -0.012761 -0.000075
0.83844 4.95886 6.65008 0.081360 -0.126897 0.039918
6.70465 5.74571 1.28890 -0.100659 -0.165417 0.120281
7.18528 1.83413 4.21424 -0.074216 0.002115 -0.029641
9.09329 6.60392 9.19945 0.563956 -1.010736 0.436596
5.07424 14.65768 4.32968 0.196289 -0.150080 0.203675
12.73530 6.44260 1.48250 -0.146153 -0.243820 0.125858
14.06709 3.04615 -0.79883 0.287159 0.168590 0.181066
2.01958 4.85516 13.94764 -0.287303 -0.216122 -0.080736
3.66713 5.51965 3.23730 0.001190 -0.053550 0.022118
5.56332 11.51505 7.67894 0.057853 -0.031894 0.046776
13.48699 9.23005 5.96011 0.106840 0.083151 0.025346
5.82738 1.42411 0.60431 -0.185758 -0.039078 -0.314579
12.05127 -12.45044 -19.47011 0.154870 0.051568 0.027892
0.89336 19.47361 40.48252 0.115655 -0.423815 0.006543
49.63559 -43.60984 28.60314 0.138643 0.099104 0.155298
2.00578 1.06622 10.54531 -0.086913 0.202145 0.093072
6.25184 2.52510 0.47825 0.008362 0.074766 -0.058925
3.58765 2.45563 4.61257 -0.274730 0.223623 -0.054805
8.44870 5.76805 8.67936 0.031422 0.076464 0.252660
12.12786 3.37802 3.92705 -0.300474 0.100643 -0.097949
37.13490 2.97761 -8.16349 -0.020922 0.098656 0.190843
15.62289 3.82277 17.50801 -0.066143 -0.151255 0.001515
-47.05408 56.90030 -12.43435 0.026845 -0.074120 0.104781
-----------------------------------------------------------------------------------
total drift: 0.009305 0.005493 -0.002879
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -87.1302920759 eV
energy without entropy= -86.2877404995 energy(sigma->0) = -86.84944155
d Force =-0.7891149E-02[-0.129E-01,-0.288E-02] d Energy =-0.8067088E-02 0.176E-03
d Force =-0.4380898E-01[-0.691E-01,-0.186E-01] d Ewald =-0.4375188E-01-0.571E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.226E+00 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 18.8317
eigenvalue spectrum of G is153.2416 74.5056 23.1750 11.2178 7.3638 3.4535 3.4535 1.6851 1.6851 1.4629
0.3817 0.3817 0.0172 0.2258 0.2258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.3208313E-01 (-0.8650631E+00)
number of electron 98.0000011 magnetization
augmentation part 8.7934437 magnetization
free energy = -0.871623681886E+02 energy without entropy= -0.863256929324E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 2) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2785082E+00 (-0.9514748E-01)
number of electron 98.0000007 magnetization
augmentation part 8.8231615 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0568
0.0568
free energy = -0.874408763944E+02 energy without entropy= -0.867227565050E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 3) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.5958249E-01 (-0.9323317E-01)
number of electron 98.0000017 magnetization
augmentation part 8.7768930 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0520
0.0864 0.0177
free energy = -0.873812939067E+02 energy without entropy= -0.866929576928E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 4) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2352947E+00 (-0.8385388E-01)
number of electron 98.0000009 magnetization
augmentation part 8.7614322 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0474
0.0911 0.0347 0.0166
free energy = -0.871459992477E+02 energy without entropy= -0.863185591171E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 5) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2716879E-01 (-0.7841312E-02)
number of electron 98.0000011 magnetization
augmentation part 8.8025764 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0935
0.2528 0.0834 0.0220 0.0157
free energy = -0.871731680383E+02 energy without entropy= -0.863646718402E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 6) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.2627800E-01 (-0.1476270E-01)
number of electron 98.0000013 magnetization
augmentation part 8.8826289 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1218
0.4580 0.0836 0.0318 0.0197 0.0156
free energy = -0.871994460402E+02 energy without entropy= -0.863655756585E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 7) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1549627E-01 (-0.1557127E-01)
number of electron 98.0000009 magnetization
augmentation part 8.7097396 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1273
0.5734 0.0818 0.0519 0.0227 0.0156 0.0183
free energy = -0.871839497748E+02 energy without entropy= -0.863007439652E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 8) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.5524385E-03 (-0.8502910E-02)
number of electron 98.0000013 magnetization
augmentation part 8.8563976 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1254
0.6382 0.0795 0.0795 0.0280 0.0208 0.0157 0.0160
free energy = -0.871845022133E+02 energy without entropy= -0.863893045736E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 9) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1201599E-01 (-0.7402761E-02)
number of electron 98.0000011 magnetization
augmentation part 8.7967411 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1224
0.6658 0.1105 0.0802 0.0461 0.0253 0.0200 0.0156 0.0156
free energy = -0.871724862273E+02 energy without entropy= -0.863404319538E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 10) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.7099431E-03 (-0.2570183E-02)
number of electron 98.0000011 magnetization
augmentation part 8.7904600 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1197
0.6717 0.1595 0.0733 0.0663 0.0307 0.0246 0.0200 0.0155 0.0155
free energy = -0.871731961704E+02 energy without entropy= -0.863420529489E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 11) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1409437E-02 (-0.1886669E-02)
number of electron 98.0000011 magnetization
augmentation part 8.8020328 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1216
0.6468 0.2515 0.0836 0.0836 0.0490 0.0281 0.0231 0.0198 0.0155 0.0155
free energy = -0.871717867332E+02 energy without entropy= -0.863485155623E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 12) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.3169513E-02 (-0.1756037E-02)
number of electron 98.0000011 magnetization
augmentation part 8.7839866 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1299
0.5304 0.5304 0.1061 0.0799 0.0551 0.0301 0.0155 0.0155 0.0242 0.0198
0.0215
free energy = -0.871749562465E+02 energy without entropy= -0.863383711399E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 13) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1954415E-02 (-0.2218906E-02)
number of electron 98.0000011 magnetization
augmentation part 8.8141003 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1597
0.7383 0.7383 0.1276 0.0765 0.0676 0.0467 0.0282 0.0239 0.0155 0.0155
0.0199 0.0182
free energy = -0.871730018310E+02 energy without entropy= -0.863500843949E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 14) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1019719E-02 (-0.9470122E-03)
number of electron 98.0000011 magnetization
augmentation part 8.8013874 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1689
0.8402 0.8402 0.1407 0.0807 0.0757 0.0572 0.0404 0.0284 0.0237 0.0155
0.0155 0.0199 0.0182
free energy = -0.871719821119E+02 energy without entropy= -0.863381600930E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 15) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.5182568E-03 (-0.3546645E-03)
number of electron 98.0000011 magnetization
augmentation part 8.7912714 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1901
0.9733 0.9733 0.2409 0.1190 0.0736 0.0736 0.0496 0.0367 0.0282 0.0237
0.0155 0.0155 0.0199 0.0181
free energy = -0.871714638551E+02 energy without entropy= -0.863420062430E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 16) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.3969770E-03 (-0.3215752E-03)
number of electron 98.0000011 magnetization
augmentation part 8.8055602 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2332
1.5542 1.0078 0.3989 0.1272 0.0764 0.0764 0.0554 0.0454 0.0355 0.0283
0.0237 0.0155 0.0155 0.0199 0.0181
free energy = -0.871718608321E+02 energy without entropy= -0.863371905382E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 17) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1654144E-03 (-0.3935607E-03)
number of electron 98.0000011 magnetization
augmentation part 8.7954961 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2468
1.9419 0.9488 0.4379 0.1298 0.0931 0.0725 0.0725 0.0534 0.0431 0.0350
0.0282 0.0237 0.0155 0.0155 0.0199 0.0181
free energy = -0.871716954177E+02 energy without entropy= -0.863390757926E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 18) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1962279E-03 (-0.1265207E-03)
number of electron 98.0000011 magnetization
augmentation part 8.7946265 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2489
2.0242 0.9401 0.4547 0.2062 0.1280 0.0818 0.0723 0.0719 0.0522 0.0433
0.0351 0.0282 0.0237 0.0155 0.0155 0.0199 0.0181
free energy = -0.871714991898E+02 energy without entropy= -0.863393202948E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 19) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) :-0.7519354E-04 (-0.2943767E-04)
number of electron 98.0000011 magnetization
augmentation part 8.7948052 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2661
2.1103 0.9055 0.6778 0.4077 0.1290 0.0931 0.0748 0.0748 0.0648 0.0522
0.0432 0.0351 0.0282 0.0237 0.0155 0.0155 0.0199 0.0181
free energy = -0.871715743833E+02 energy without entropy= -0.863393472827E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 20) ---------------------------------------
eigenvalue-minimisations : 81
total energy-change (2. order) : 0.2725279E-04 (-0.2293407E-04)
number of electron 98.0000011 magnetization
augmentation part 8.7940139 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2702
2.1540 0.8749 0.8749 0.4216 0.1312 0.1236 0.0892 0.0750 0.0716 0.0665
0.0521 0.0432 0.0351 0.0282 0.0237 0.0155 0.0155 0.0199 0.0181
free energy = -0.871715471305E+02 energy without entropy= -0.863386460648E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 21) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) : 0.8179873E-05 (-0.1017243E-04)
number of electron 98.0000011 magnetization
augmentation part 8.7945788 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2758
2.2083 0.9273 0.9273 0.4302 0.2519 0.1287 0.1003 0.0801 0.0736 0.0736
0.0634 0.0521 0.0432 0.0351 0.0282 0.0237 0.0199 0.0155 0.0155 0.0181
free energy = -0.871715389507E+02 energy without entropy= -0.863387268307E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 22) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) : 0.3809018E-06 (-0.3539443E-05)
number of electron 98.0000011 magnetization
augmentation part 8.7945788 magnetization
free energy = -0.871715385698E+02 energy without entropy= -0.863391349312E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201 0.7089 0.6991
(the norm of the test charge is 1.0000)
1-112.1352 2 -79.6889 3 -41.3231 4 -41.9665 5 -41.3863
6 -42.8323 7 -41.5797 8 -42.3076 9 -42.9201 10 -46.0745
11 -41.4194 12 -41.2650 13 -41.5693 14 -42.3169 15 -40.7396
16 -41.1725 17 -41.2006 18 -41.3730 19 -40.7162 20 -41.5414
21 -42.8430 22 -41.4237 23 -41.1715 24 -41.5176 25 -41.5974
26 -41.3118 27 -41.2942 28 -41.2450 29 -75.3562 30 -74.7380
31 -74.7924 32 -74.8063 33 -61.8791 34 -60.2244 35 -62.5450
36 -59.7494 37 -61.7689 38 -62.7314 39 -62.7076 40 -62.5283
E-fermi : -5.5207 XC(G=0): -2.5008 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.6754 2.00000
2 -26.6171 2.00000
3 -26.5964 2.00000
4 -26.4517 2.00000
5 -26.3571 2.00000
6 -23.9767 2.00000
7 -20.3798 2.00000
8 -17.2972 2.00000
9 -17.0090 2.00000
10 -16.9878 2.00000
11 -16.6286 2.00000
12 -16.3937 2.00000
13 -15.9271 2.00000
14 -15.8898 2.00000
15 -14.0449 2.00000
16 -14.0007 2.00000
17 -13.9938 2.00000
18 -13.9149 2.00000
19 -11.7345 2.00000
20 -10.5926 2.00000
21 -10.3472 2.00000
22 -10.0642 2.00000
23 -9.9074 2.00000
24 -9.8923 2.00000
25 -9.7449 2.00000
26 -9.5807 2.00000
27 -9.4723 2.00000
28 -7.9511 2.00000
29 -7.8065 2.00000
30 -7.6393 2.00000
31 -7.6204 2.00000
32 -5.8965 2.02316
33 -5.7256 2.05500
34 -5.7034 2.02736
35 -5.6877 1.99695
36 -5.6675 1.94245
37 -5.6607 1.91981
38 -5.6382 1.82891
39 -5.6248 1.76246
40 -5.6192 1.73225
41 -5.6080 1.66665
42 -5.5950 1.58369
43 -5.5819 1.49223
44 -5.5671 1.38110
45 -5.5555 1.29003
46 -5.5424 1.18290
47 -5.5330 1.10406
48 -5.5294 1.07391
49 -5.5223 1.01346
50 -5.5106 0.91463
51 -5.5036 0.85629
52 -5.4957 0.79035
53 -5.4868 0.71767
54 -5.4778 0.64605
55 -5.4749 0.62369
56 -5.4642 0.54270
57 -5.4614 0.52167
58 -5.4457 0.41244
59 -5.4393 0.37031
60 -5.4244 0.28082
61 -5.4052 0.18066
62 -5.4017 0.16467
63 -5.3866 0.10181
64 -5.3758 0.06378
65 -5.3382 -0.02701
66 -5.3142 -0.05636
67 -5.2772 -0.07090
68 -5.2212 -0.05555
69 -5.1829 -0.03806
70 -5.0909 -0.00959
71 -5.0696 -0.00643
72 -3.3051 -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
-25.955 -0.041 0.062 -0.064 -0.005 8.069 0.020 -0.029
-0.041 -25.934 -0.042 -0.050 0.065 0.020 8.059 0.020
0.062 -0.042 -26.000 -0.017 0.069 -0.029 0.020 8.090
-0.064 -0.050 -0.017 -26.049 -0.028 0.031 0.024 0.008
-0.005 0.065 0.069 -0.028 -25.949 0.002 -0.031 -0.033
8.069 0.020 -0.029 0.031 0.002 2.191 -0.005 0.011
0.020 8.059 0.020 0.024 -0.031 -0.005 2.195 -0.007
-0.029 0.020 8.090 0.008 -0.033 0.011 -0.007 2.182
0.031 0.024 0.008 8.114 0.014 -0.013 -0.010 -0.003
0.002 -0.031 -0.033 0.014 8.066 0.000 0.013 0.013
-0.003 -0.004 -0.001 0.001 -0.003 0.009 0.012 0.004
0.011 0.013 0.005 0.003 0.012 -0.017 -0.022 -0.008
-0.001 -0.001 -0.002 -0.000 -0.003 0.008 0.008 0.006
-0.000 0.003 -0.002 -0.001 -0.000 -0.002 -0.012 0.006
0.003 -0.000 0.001 -0.001 -0.001 -0.012 -0.002 -0.003
-0.002 -0.002 -0.003 0.000 -0.005 0.013 0.014 0.011
0.000 0.005 -0.003 -0.002 -0.000 -0.003 -0.019 0.010
0.005 0.000 0.001 -0.002 -0.002 -0.019 -0.003 -0.006
total augmentation occupancy for first ion, spin component: 1
2.003 0.003 0.001 -0.001 0.001 0.011 0.008 0.005 -0.004 0.005 -0.010 -0.011 0.063 -0.021 -0.025 -0.029
0.003 2.003 0.001 -0.001 0.002 0.009 0.013 0.002 -0.005 0.008 -0.011 -0.013 0.074 -0.037 -0.021 -0.035
0.001 0.001 2.002 0.000 0.000 0.005 0.002 0.006 0.000 0.003 -0.004 -0.004 0.035 -0.013 -0.017 -0.017
-0.001 -0.001 0.000 2.002 0.000 -0.004 -0.005 0.000 0.006 0.000 0.003 -0.000 -0.022 0.015 0.011 0.010
0.001 0.002 0.000 0.000 2.003 0.005 0.008 0.003 0.000 0.011 -0.009 -0.010 0.072 -0.032 -0.021 -0.036
0.011 0.009 0.005 -0.004 0.005 0.029 0.016 0.013 -0.015 0.009 -0.034 -0.011 0.199 -0.057 -0.176 -0.058
0.008 0.013 0.002 -0.005 0.008 0.016 0.035 0.001 -0.014 0.021 -0.039 -0.012 0.235 -0.205 -0.052 -0.068
0.005 0.002 0.006 0.000 0.003 0.013 0.001 0.017 0.004 0.016 -0.017 -0.004 0.142 0.058 -0.058 -0.033
-0.004 -0.005 0.000 0.006 0.000 -0.015 -0.014 0.004 0.018 0.006 0.032 0.007 -0.054 0.109 0.114 0.025
0.005 0.008 0.003 0.000 0.011 0.009 0.021 0.016 0.006 0.039 -0.033 -0.008 0.274 -0.058 0.029 -0.065
-0.010 -0.011 -0.004 0.003 -0.009 -0.034 -0.039 -0.017 0.032 -0.033 2.004 0.016 -0.238 0.116 0.119 0.164
-0.011 -0.013 -0.004 -0.000 -0.010 -0.011 -0.012 -0.004 0.007 -0.008 0.016 0.006 -0.102 0.058 0.052 0.033
0.063 0.074 0.035 -0.022 0.072 0.199 0.235 0.142 -0.054 0.274 -0.238 -0.102 2.689 -0.883 -0.727 -0.684
-0.021 -0.037 -0.013 0.015 -0.032 -0.057 -0.205 0.058 0.109 -0.058 0.116 0.058 -0.883 1.462 0.198 0.275
-0.025 -0.021 -0.017 0.011 -0.021 -0.176 -0.052 -0.058 0.114 0.029 0.119 0.052 -0.727 0.198 1.301 0.232
-0.029 -0.035 -0.017 0.010 -0.036 -0.058 -0.068 -0.033 0.025 -0.065 0.164 0.033 -0.684 0.275 0.232 0.208
0.010 0.017 0.008 -0.006 0.015 0.031 0.049 -0.003 -0.034 0.013 -0.082 -0.021 0.275 -0.313 -0.167 -0.102
0.010 0.010 0.007 -0.004 0.011 0.043 0.030 0.008 -0.034 0.001 -0.077 -0.019 0.232 -0.168 -0.283 -0.090
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald -153.12851 -347.84959 235.59532 26.71615 -124.57727 207.56908
Hartree 1282.49374 872.90144 1673.44955 -19.36243 -50.54976 133.29691
E(xc) -348.23424 -346.90366 -348.27803 0.25982 -0.72273 0.30035
Local -2214.64033 -1571.80977 -2988.55378 24.70785 166.59126 -328.44266
n-local -11.84642 -3.65261 -3.86344 -3.18325 -3.63348 2.52702
augment 189.92795 188.87975 189.48261 0.03846 0.52176 -0.53056
Kinetic 1231.03208 1186.42960 1216.82831 -29.74256 11.42070 -16.03332
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -12.2878676 -9.8969732 -13.2315933 -0.5659675 -0.9495225 -1.3131690
in kB -5.8332868 -4.6982833 -6.2812915 -0.2686757 -0.4507566 -0.6233865
external PRESSURE = -5.6042872 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.763E+02 -.263E+03 0.948E+02 -.783E+02 0.267E+03 -.971E+02 0.120E+01 -.302E+01 0.163E+01 -.226E-02 0.554E-01 -.162E-01
-.222E+02 0.483E+02 0.124E+00 0.228E+02 -.485E+02 0.270E+00 -.734E+00 0.218E+00 -.507E+00 0.113E-01 -.288E-02 0.115E-01
0.928E+01 0.213E+01 -.755E+01 -.111E+02 -.627E+01 0.971E+01 0.178E+01 0.411E+01 -.215E+01 0.143E-02 0.414E-02 -.309E-02
0.396E+01 0.137E+02 -.112E+02 -.396E+01 -.138E+02 0.116E+02 -.432E-01 0.369E+00 -.863E+00 -.139E-02 -.358E-02 0.276E-02
0.252E+01 -.283E+01 -.165E+01 -.264E+01 0.280E+01 0.153E+01 -.343E-02 0.487E-02 -.135E-01 -.109E-02 0.899E-03 -.109E-02
-.110E+02 0.229E+02 0.290E+02 0.138E+02 -.250E+02 -.330E+02 -.276E+01 0.232E+01 0.395E+01 0.331E-02 -.421E-02 -.401E-02
-.330E+01 -.647E+01 -.289E+01 0.329E+01 0.644E+01 0.280E+01 0.107E-01 0.304E-01 -.161E-01 -.206E-03 -.162E-03 0.140E-02
0.791E+01 0.219E+01 0.190E+02 -.821E+01 -.651E+00 -.225E+02 0.297E+00 -.148E+01 0.336E+01 -.150E-02 0.389E-03 -.559E-02
0.319E+02 -.104E+02 0.955E+01 -.360E+02 0.118E+02 -.106E+02 0.462E+01 -.148E+01 0.103E+01 0.238E-02 -.562E-03 -.553E-03
0.180E+02 0.787E+02 -.120E+02 -.206E+02 -.860E+02 0.126E+02 0.258E+01 0.718E+01 -.566E+00 0.177E-02 0.690E-03 -.285E-02
-.162E+02 0.201E+02 -.134E+02 0.196E+02 -.218E+02 0.163E+02 -.355E+01 0.173E+01 -.302E+01 0.347E-02 -.241E-02 0.457E-03
0.431E+01 0.726E+01 0.200E+01 -.425E+01 -.719E+01 -.187E+01 0.323E-01 -.893E-02 0.110E-01 -.262E-02 -.278E-02 -.126E-02
0.968E+01 0.104E+02 0.283E+01 -.141E+02 -.117E+02 -.377E+01 0.463E+01 0.143E+01 0.100E+01 0.406E-02 -.821E-03 -.137E-02
0.465E+01 0.130E+02 -.648E+01 -.442E+01 -.144E+02 0.963E+01 -.200E+00 0.115E+01 -.254E+01 -.156E-02 -.631E-03 -.420E-02
0.299E+01 0.165E+01 -.587E+01 -.474E+01 -.602E+01 0.721E+01 0.180E+01 0.448E+01 -.139E+01 0.120E-02 0.650E-03 -.185E-02
0.982E+01 0.697E+01 -.279E+01 -.119E+02 -.106E+02 0.459E+01 0.222E+01 0.391E+01 -.192E+01 -.114E-02 0.543E-03 -.169E-03
-.108E+01 -.366E+01 -.455E+00 0.108E+01 0.365E+01 0.445E+00 0.323E-02 0.490E-02 0.106E-01 0.670E-03 -.183E-03 0.511E-04
0.330E+01 -.644E+01 0.216E-01 -.324E+01 0.632E+01 0.405E-01 0.228E-01 -.144E-01 -.267E-01 -.224E-02 0.241E-02 -.541E-03
-.107E+02 -.306E+02 0.725E+01 0.125E+02 0.350E+02 -.869E+01 -.180E+01 -.439E+01 0.151E+01 0.123E-02 0.108E-02 -.170E-02
-.278E+02 -.181E+00 -.266E+01 0.323E+02 0.157E+01 0.361E+01 -.462E+01 -.140E+01 -.986E+00 0.330E-02 -.513E-03 -.121E-02
-.511E+02 -.167E+02 -.461E+02 0.543E+02 0.185E+02 0.488E+02 -.257E+01 -.270E+01 -.218E+01 0.408E-02 0.521E-02 0.332E-02
0.135E+02 0.724E+01 0.945E+01 -.169E+02 -.567E+01 -.122E+02 0.355E+01 -.169E+01 0.293E+01 0.398E-02 -.203E-02 -.123E-04
-.834E+01 -.240E+02 0.117E+02 0.104E+02 0.276E+02 -.135E+02 -.224E+01 -.391E+01 0.197E+01 -.105E-02 0.818E-03 0.610E-04
0.488E+01 0.141E+01 -.196E+00 -.461E+01 -.125E+01 0.312E+00 0.245E-01 0.127E-01 0.643E-01 -.716E-03 0.747E-03 0.768E-03
0.294E+01 -.100E+02 -.677E+00 -.320E+01 0.984E+01 0.581E+00 -.328E-01 -.818E-02 0.248E-01 -.183E-03 0.533E-03 0.109E-03
-.445E+01 -.296E+02 0.979E+01 0.623E+01 0.338E+02 -.120E+02 -.176E+01 -.415E+01 0.217E+01 0.129E-02 0.349E-02 -.294E-02
0.290E+01 0.103E+01 0.116E+01 -.286E+01 -.994E+00 -.108E+01 0.177E-01 -.554E-01 -.236E-01 0.111E-02 -.229E-02 -.434E-03
-.151E+01 -.310E+01 -.447E+00 0.164E+01 0.317E+01 0.497E+00 -.860E-02 0.125E-01 -.143E-01 -.257E-02 0.152E-02 -.254E-02
0.222E+01 0.138E+03 -.468E+02 -.430E+01 -.142E+03 0.482E+02 0.180E+01 0.449E+01 -.163E+01 0.497E-02 0.272E-03 -.144E-01
0.308E+01 0.191E+02 -.103E+02 -.333E+01 -.191E+02 0.102E+02 0.423E+00 0.141E+00 0.705E-01 -.962E-02 -.577E-02 0.867E-02
0.127E+02 -.397E+02 -.195E+01 -.131E+02 0.403E+02 0.207E+01 0.464E+00 -.104E+01 -.143E+00 0.405E-02 0.942E-02 0.217E-01
0.475E+02 0.271E+02 0.663E+02 -.485E+02 -.269E+02 -.686E+02 0.119E+01 -.136E+00 0.251E+01 0.656E-02 0.590E-02 -.658E-03
0.370E+02 0.178E+02 -.149E+02 -.460E+02 -.118E+02 0.287E+02 0.893E+01 -.587E+01 -.138E+02 0.105E-02 -.348E-02 0.730E-02
-.974E+02 -.175E+03 0.118E+02 0.108E+03 0.200E+03 -.140E+02 -.102E+02 -.251E+02 0.212E+01 0.319E-02 0.419E-03 -.981E-02
0.244E+02 0.548E+01 -.147E+02 -.240E+02 -.604E+01 0.148E+02 -.667E+00 0.790E+00 -.800E-01 0.525E-02 -.141E-02 -.268E-02
-.645E+02 0.153E+03 -.757E+02 0.600E+02 -.163E+03 0.730E+02 0.446E+01 0.105E+02 0.283E+01 0.236E-02 0.154E-02 0.230E-02
-.207E+02 0.142E+02 -.352E+01 0.360E+02 -.201E+02 0.804E+01 -.154E+02 0.590E+01 -.459E+01 -.898E-02 0.131E-03 -.493E-02
-.999E+01 0.211E+02 0.153E+01 0.101E+02 -.214E+02 -.178E+01 -.155E+00 0.328E+00 0.432E+00 0.809E-02 -.219E-02 0.216E-03
0.175E+02 -.104E+02 0.830E+01 -.175E+02 0.109E+02 -.821E+01 -.212E-01 -.662E+00 -.602E-01 -.117E-01 0.418E-02 -.162E-01
0.389E+01 0.834E+01 0.635E+01 -.392E+01 -.820E+01 -.654E+01 0.658E-01 -.210E+00 0.292E+00 -.490E-02 -.707E-02 0.591E-02
-----------------------------------------------------------------------------------------------
0.670E+01 0.810E+01 0.865E+01 0.471E-13 -.107E-13 -.187E-13 -.671E+01 -.815E+01 -.861E+01 0.264E-01 0.574E-01 -.337E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.73600 7.41664 7.85737 -0.872573 0.731409 -0.737106
-9.06451 -0.02378 24.62169 -0.124668 0.057482 -0.101626
3.40090 4.89339 3.56332 -0.011842 -0.016612 0.014751
2.46052 13.21624 3.74078 -0.038934 0.215443 -0.449124
1.19473 9.53034 8.68266 -0.121927 -0.017591 -0.137924
2.58702 0.57967 9.69376 -0.013102 0.218676 -0.014330
7.18610 4.79873 12.47702 0.002152 0.004209 -0.109791
2.33573 14.00928 1.89212 -0.001254 0.062192 -0.156915
11.04637 3.73163 3.67784 0.553525 -0.070324 -0.008007
5.49244 15.47728 0.68945 0.004547 -0.079669 0.035392
5.62021 14.39392 4.78786 -0.194903 0.054840 -0.140710
-0.34696 15.47008 7.36042 0.088278 0.058320 0.137594
6.47649 1.61786 4.06007 0.177202 0.087392 0.051995
2.39494 13.67844 2.64278 0.032420 -0.244012 0.596246
6.43195 5.07584 1.51073 0.051285 0.099044 -0.056754
12.38984 5.83610 1.78483 0.139905 0.232810 -0.120479
7.08733 9.25127 14.66096 0.000429 -0.012731 -0.000090
0.84193 4.95364 6.64193 0.082351 -0.130353 0.034909
6.70357 5.74384 1.29013 -0.040236 -0.016930 0.070705
7.18596 1.83443 4.21413 -0.117533 -0.011544 -0.039300
9.09650 6.59382 9.20219 0.633808 -0.921866 0.498088
5.07488 14.65696 4.33067 0.139198 -0.122541 0.155583
12.73520 6.44215 1.48263 -0.139887 -0.232639 0.120205
14.07459 3.04971 -0.78344 0.295064 0.172685 0.181120
2.01620 4.85279 13.94751 -0.291615 -0.220248 -0.071170
3.66686 5.51862 3.23759 0.031832 0.018773 -0.015452
5.56597 11.53450 7.68685 0.056073 -0.016931 0.051800
13.49522 9.23227 5.96655 0.113232 0.083064 0.032936
5.82769 1.42540 0.60317 -0.268932 -0.270333 -0.284182
12.07621 -12.44466 -19.47709 0.167552 0.057106 0.023754
0.86903 19.46031 40.47326 0.107905 -0.436469 -0.002550
49.63520 -43.60858 28.60268 0.134071 0.098013 0.153563
2.00357 1.06872 10.54663 -0.037705 0.157223 0.010341
6.25173 2.52502 0.47847 0.064020 0.218889 -0.074751
3.59159 2.45882 4.61911 -0.275341 0.227315 -0.051561
8.45147 5.76970 8.68295 -0.046749 0.024029 0.186310
12.12530 3.37854 3.92570 -0.218837 0.073115 -0.076332
37.11845 2.97485 -8.16538 -0.030325 0.091338 0.180288
15.63199 3.82137 17.52010 -0.055178 -0.149723 0.008133
-47.05361 56.89833 -12.43172 0.026691 -0.072854 0.104440
-----------------------------------------------------------------------------------
total drift: 0.018725 0.006311 -0.001364
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -87.1715385698 eV
energy without entropy= -86.3391349312 energy(sigma->0) = -86.89407069
d Force = 0.4131432E-01[ 0.405E-01, 0.421E-01] d Energy = 0.4124649E-01 0.678E-04
d Force =-0.4849450E+00[-0.518E+00,-0.452E+00] d Ewald =-0.4848515E+00-0.935E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.207E+00 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 16.7418
eigenvalue spectrum of G is131.4177 72.0120 18.8697 10.7076 5.2158 3.7275 2.8457 2.2126 2.2126 0.6045
0.6045 0.3905 0.0411 0.0775 0.1884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 1) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1602533E+00 (-0.3828095E+01)
number of electron 97.9999977 magnetization
augmentation part 8.7759527 magnetization
free energy = -0.870112856680E+02 energy without entropy= -0.861424182649E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 2) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.3335466E+01 (-0.1311423E+01)
number of electron 97.9999968 magnetization
augmentation part 9.4793032 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0807
0.0807
free energy = -0.903467516583E+02 energy without entropy= -0.899204217343E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 3) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.9538301E+00 (-0.7780345E+00)
number of electron 98.0000001 magnetization
augmentation part 7.9204365 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1140
0.1985 0.0294
free energy = -0.913005817476E+02 energy without entropy= -0.910968548316E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 4) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.9364869E+00 (-0.1231647E+01)
number of electron 97.9999956 magnetization
augmentation part 8.4844182 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1237
0.2912 0.0509 0.0290
free energy = -0.903640948411E+02 energy without entropy= -0.902428223135E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 5) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2033513E+01 (-0.4715081E+00)
number of electron 97.9999967 magnetization
augmentation part 9.1021017 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1011
0.2904 0.0566 0.0287 0.0287
free energy = -0.883305821155E+02 energy without entropy= -0.880867406338E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 6) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.7405447E+00 (-0.2884131E+00)
number of electron 97.9999987 magnetization
augmentation part 8.6873303 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0895
0.2737 0.0827 0.0417 0.0286 0.0209
free energy = -0.875900374375E+02 energy without entropy= -0.867988758540E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 7) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.4754892E-01 (-0.1882719E+00)
number of electron 97.9999966 magnetization
augmentation part 8.8439439 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0831
0.1857 0.1857 0.0545 0.0283 0.0283 0.0162
free energy = -0.875424885138E+02 energy without entropy= -0.868073319921E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 8) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.1615836E+00 (-0.7588081E-01)
number of electron 97.9999971 magnetization
augmentation part 8.9278464 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0913
0.2325 0.2325 0.0671 0.0400 0.0251 0.0251 0.0170
free energy = -0.873809049293E+02 energy without entropy= -0.867333122922E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 9) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.5455399E-01 (-0.7809125E-01)
number of electron 97.9999975 magnetization
augmentation part 8.6824327 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0966
0.2760 0.2760 0.0748 0.0512 0.0289 0.0253 0.0245 0.0163
free energy = -0.873263509361E+02 energy without entropy= -0.866134774237E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 10) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.1382479E+00 (-0.7219936E-01)
number of electron 97.9999975 magnetization
augmentation part 8.8458984 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0967
0.2927 0.2927 0.0872 0.0675 0.0419 0.0257 0.0257 0.0163 0.0206
free energy = -0.871881030455E+02 energy without entropy= -0.864356177074E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 11) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.1224715E+00 (-0.6097777E-01)
number of electron 97.9999976 magnetization
augmentation part 8.7923630 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1078
0.3315 0.3315 0.1584 0.0831 0.0510 0.0347 0.0257 0.0257 0.0164 0.0203
free energy = -0.870656315577E+02 energy without entropy= -0.862785015451E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 12) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1033057E-02 (-0.3656537E-01)
number of electron 97.9999977 magnetization
augmentation part 8.8240610 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1281
0.4110 0.4110 0.2727 0.0945 0.0583 0.0438 0.0311 0.0252 0.0252 0.0163
0.0201
free energy = -0.870645985012E+02 energy without entropy= -0.862163193644E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 13) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.1323792E+00 (-0.4902461E-01)
number of electron 97.9999984 magnetization
augmentation part 8.6296825 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1359
0.4258 0.4258 0.4147 0.1039 0.0655 0.0475 0.0354 0.0261 0.0261 0.0241
0.0164 0.0201
free energy = -0.871969777167E+02 energy without entropy= -0.863160345443E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 14) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.5110864E-01 (-0.6263566E-01)
number of electron 97.9999975 magnetization
augmentation part 8.8427863 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1385
0.5836 0.3935 0.3935 0.1182 0.0745 0.0528 0.0425 0.0311 0.0164 0.0258
0.0258 0.0202 0.0222
free energy = -0.871458690797E+02 energy without entropy= -0.862910312751E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 15) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.1115395E+00 (-0.2198448E-01)
number of electron 97.9999978 magnetization
augmentation part 8.7442623 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1479
0.7744 0.3594 0.3594 0.1853 0.0985 0.0632 0.0509 0.0403 0.0302 0.0164
0.0256 0.0256 0.0202 0.0217
free energy = -0.870343295902E+02 energy without entropy= -0.861734298254E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 16) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1007797E-01 (-0.1913616E-01)
number of electron 97.9999977 magnetization
augmentation part 8.7895935 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1778
1.0421 0.3951 0.3951 0.3555 0.1152 0.0767 0.0583 0.0505 0.0394 0.0164
0.0302 0.0255 0.0255 0.0202 0.0217
free energy = -0.870242516174E+02 energy without entropy= -0.861966185408E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 17) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.4485605E-01 (-0.1038272E-01)
number of electron 97.9999975 magnetization
augmentation part 8.8447690 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2061
1.3538 0.5629 0.3955 0.3955 0.1330 0.0976 0.0695 0.0612 0.0490 0.0396
0.0302 0.0164 0.0256 0.0256 0.0202 0.0217
free energy = -0.870691076723E+02 energy without entropy= -0.862879668400E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 18) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1152180E-01 (-0.1919276E-02)
number of electron 97.9999973 magnetization
augmentation part 8.8449403 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2194
1.5077 0.7341 0.3741 0.3741 0.1404 0.1404 0.1005 0.0711 0.0593 0.0492
0.0396 0.0302 0.0164 0.0256 0.0256 0.0202 0.0217
free energy = -0.870806294717E+02 energy without entropy= -0.863134582439E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 19) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1887580E-01 (-0.1002073E-02)
number of electron 97.9999974 magnetization
augmentation part 8.8406840 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2412
1.6134 1.0538 0.3553 0.3553 0.2713 0.1514 0.1063 0.0793 0.0672 0.0602
0.0491 0.0396 0.0302 0.0164 0.0256 0.0256 0.0202 0.0217
free energy = -0.870617536667E+02 energy without entropy= -0.862806182901E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 20) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2744048E-01 (-0.1279020E-02)
number of electron 97.9999974 magnetization
augmentation part 8.8281405 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2531
1.7743 1.1467 0.3549 0.3549 0.2952 0.2291 0.1201 0.0978 0.0796 0.0690
0.0597 0.0491 0.0396 0.0164 0.0302 0.0256 0.0256 0.0202 0.0217
free energy = -0.870343131889E+02 energy without entropy= -0.862339119834E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 21) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.7440555E-02 (-0.7605503E-03)
number of electron 97.9999975 magnetization
augmentation part 8.8153245 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2719
2.1303 1.0747 0.4474 0.3576 0.3576 0.2961 0.1374 0.1059 0.0964 0.0770
0.0687 0.0597 0.0491 0.0396 0.0164 0.0302 0.0256 0.0256 0.0202 0.0217
free energy = -0.870268726336E+02 energy without entropy= -0.861989941700E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 22) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.3830407E-02 (-0.2887448E-02)
number of electron 97.9999976 magnetization
augmentation part 8.7930038 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2714
2.2934 0.9685 0.5439 0.3570 0.3570 0.2817 0.1642 0.1209 0.1015 0.0834
0.0726 0.0678 0.0598 0.0491 0.0396 0.0164 0.0302 0.0256 0.0256 0.0202
0.0217
free energy = -0.870307030409E+02 energy without entropy= -0.861776004582E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 23) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1975983E-02 (-0.5996145E-03)
number of electron 97.9999976 magnetization
augmentation part 8.7841965 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2654
2.3124 0.9400 0.4802 0.3550 0.3550 0.2618 0.2618 0.1342 0.1253 0.1035
0.0787 0.0750 0.0685 0.0597 0.0491 0.0396 0.0164 0.0302 0.0256 0.0256
0.0202 0.0217
free energy = -0.870326790237E+02 energy without entropy= -0.861704963673E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 24) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) : 0.1961970E-02 (-0.5933099E-04)
number of electron 97.9999976 magnetization
augmentation part 8.7848601 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2684
2.3248 0.9279 0.4284 0.4284 0.3911 0.3449 0.3449 0.1449 0.1299 0.1036
0.0943 0.0815 0.0724 0.0679 0.0598 0.0491 0.0396 0.0164 0.0302 0.0256
0.0256 0.0202 0.0217
free energy = -0.870307170539E+02 energy without entropy= -0.861708544868E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 25) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) : 0.1256551E-02 (-0.1039728E-03)
number of electron 97.9999976 magnetization
augmentation part 8.7869351 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2690
2.3274 0.9284 0.5033 0.5033 0.3825 0.3483 0.3483 0.1551 0.1551 0.1172
0.1026 0.0834 0.0723 0.0723 0.0687 0.0597 0.0491 0.0396 0.0302 0.0164
0.0256 0.0256 0.0202 0.0217
free energy = -0.870294605024E+02 energy without entropy= -0.861718046019E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 26) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1251090E-03 (-0.9021771E-04)
number of electron 97.9999976 magnetization
augmentation part 8.7880299 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2945
2.3480 0.9506 0.7687 0.7687 0.4359 0.3538 0.3538 0.3228 0.1540 0.1244
0.1024 0.1024 0.0164 0.0202 0.0217 0.0256 0.0256 0.0302 0.0396 0.0491
0.0799 0.0598 0.0739 0.0684 0.0669
free energy = -0.870293353933E+02 energy without entropy= -0.861754293049E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 27) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2754091E-03 (-0.2247461E-03)
number of electron 97.9999976 magnetization
augmentation part 8.7918748 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3051
2.3918 0.9348 0.9245 0.9245 0.5100 0.3533 0.3533 0.3576 0.1497 0.1395
0.1157 0.1020 0.0987 0.0164 0.0202 0.0217 0.0256 0.0256 0.0302 0.0396
0.0491 0.0798 0.0598 0.0738 0.0683 0.0662
free energy = -0.870290599843E+02 energy without entropy= -0.861827963623E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 28) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.9754025E-03 (-0.3582130E-03)
number of electron 97.9999976 magnetization
augmentation part 8.7981206 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2989
2.4262 0.8630 0.8630 0.7482 0.6631 0.4152 0.3530 0.3530 0.2321 0.1566
0.1242 0.1051 0.1051 0.0164 0.0202 0.0217 0.0256 0.0256 0.0302 0.0396
0.0491 0.0864 0.0803 0.0598 0.0733 0.0681 0.0658
free energy = -0.870300353868E+02 energy without entropy= -0.861907445813E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 29) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) : 0.2186949E-03 (-0.1671487E-04)
number of electron 97.9999976 magnetization
augmentation part 8.7986728 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3083
2.4728 1.0924 1.0924 0.6158 0.6158 0.4871 0.3533 0.3533 0.3050 0.1558
0.1248 0.1113 0.1039 0.0164 0.0202 0.0217 0.0256 0.0256 0.0302 0.0396
0.0491 0.0872 0.0872 0.0598 0.0787 0.0741 0.0683 0.0661
free energy = -0.870298166919E+02 energy without entropy= -0.861896885364E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 30) ---------------------------------------
eigenvalue-minimisations : 90
total energy-change (2. order) : 0.4201967E-03 (-0.4622964E-04)
number of electron 97.9999976 magnetization
augmentation part 8.7966991 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3379
2.5574 1.4084 1.0409 0.7507 0.7507 0.5620 0.3537 0.3537 0.4481 0.3331
0.1542 0.1283 0.1114 0.1041 0.0941 0.0164 0.0202 0.0217 0.0256 0.0256
0.0302 0.0396 0.0491 0.0801 0.0598 0.0738 0.0727 0.0683 0.0659
free energy = -0.870293964953E+02 energy without entropy= -0.861868062475E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 31) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.5416566E-04 (-0.5445711E-04)
number of electron 97.9999976 magnetization
augmentation part 8.7956796 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3603
2.5820 1.6020 1.0144 0.7949 0.7949 0.6638 0.6638 0.3537 0.3537 0.4121
0.3333 0.1542 0.1282 0.1114 0.1041 0.0941 0.0164 0.0202 0.0217 0.0256
0.0256 0.0302 0.0396 0.0491 0.0801 0.0598 0.0737 0.0729 0.0683 0.0659
free energy = -0.870294506609E+02 energy without entropy= -0.861841586845E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 32) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.8950000E-04 (-0.1834262E-05)
number of electron 97.9999976 magnetization
augmentation part 8.7959035 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3872
2.6391 1.9137 1.0426 0.7834 0.7834 0.8265 0.8265 0.5049 0.3537 0.3537
0.4033 0.3314 0.1542 0.1282 0.1114 0.1041 0.0941 0.0164 0.0202 0.0217
0.0256 0.0256 0.0302 0.0396 0.0491 0.0801 0.0598 0.0737 0.0729 0.0683
0.0659
free energy = -0.870295401609E+02 energy without entropy= -0.861844528032E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 33) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.6814641E-05 (-0.5264453E-06)
number of electron 97.9999976 magnetization
augmentation part 8.7959035 magnetization
free energy = -0.870295469756E+02 energy without entropy= -0.861846885257E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201 0.7089 0.6991
(the norm of the test charge is 1.0000)
1-112.1312 2 -79.6853 3 -41.3230 4 -41.9777 5 -41.3858
6 -42.8528 7 -41.5783 8 -42.4711 9 -43.1093 10 -46.0857
11 -41.4184 12 -41.2636 13 -41.5623 14 -42.5021 15 -40.7321
16 -41.1823 17 -41.1991 18 -41.3736 19 -40.7076 20 -41.5343
21 -42.8501 22 -41.4230 23 -41.1815 24 -41.5114 25 -41.5882
26 -41.3113 27 -41.2844 28 -41.2440 29 -75.3825 30 -74.7348
31 -74.7891 32 -74.8110 33 -61.8907 34 -60.2612 35 -62.5382
36 -59.7903 37 -61.7304 38 -62.7287 39 -62.7018 40 -62.5254
E-fermi : -5.5195 XC(G=0): -2.4992 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.6695 2.00000
2 -26.6123 2.00000
3 -26.5973 2.00000
4 -26.4475 2.00000
5 -26.3561 2.00000
6 -23.9889 2.00000
7 -20.3780 2.00000
8 -17.3097 2.00000
9 -17.0073 2.00000
10 -16.9892 2.00000
11 -16.6378 2.00000
12 -16.4052 2.00000
13 -16.0546 2.00000
14 -15.9110 2.00000
15 -14.0419 2.00000
16 -14.0026 2.00000
17 -13.9928 2.00000
18 -13.9121 2.00000
19 -11.8455 2.00000
20 -10.5934 2.00000
21 -10.2802 2.00000
22 -10.0640 2.00000
23 -9.9164 2.00000
24 -9.8907 2.00000
25 -9.7595 2.00000
26 -9.5867 2.00000
27 -9.4773 2.00000
28 -7.9979 2.00000
29 -7.8039 2.00000
30 -7.6629 2.00000
31 -7.6327 2.00000
32 -5.8864 2.02630
33 -5.7271 2.05727
34 -5.7008 2.02495
35 -5.6845 1.99227
36 -5.6635 1.93326
37 -5.6557 1.90618
38 -5.6359 1.82364
39 -5.6207 1.74695
40 -5.6161 1.72121
41 -5.6049 1.65504
42 -5.5937 1.58244
43 -5.5788 1.47791
44 -5.5668 1.38771
45 -5.5536 1.28358
46 -5.5408 1.17930
47 -5.5319 1.10426
48 -5.5275 1.06757
49 -5.5224 1.02424
50 -5.5090 0.91131
51 -5.5034 0.86447
52 -5.4942 0.78805
53 -5.4849 0.71201
54 -5.4770 0.64903
55 -5.4742 0.62738
56 -5.4638 0.54842
57 -5.4603 0.52254
58 -5.4495 0.44558
59 -5.4383 0.37182
60 -5.4243 0.28658
61 -5.4074 0.19678
62 -5.3999 0.16153
63 -5.3896 0.11796
64 -5.3791 0.07876
65 -5.3366 -0.02763
66 -5.3158 -0.05386
67 -5.2852 -0.06999
68 -5.2233 -0.05699
69 -5.1972 -0.04506
70 -5.1196 -0.01601
71 -5.0710 -0.00677
72 -3.2757 -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
-25.949 -0.041 0.058 -0.062 -0.005 8.066 0.020 -0.028
-0.041 -25.932 -0.041 -0.048 0.062 0.020 8.058 0.019
0.058 -0.041 -25.999 -0.017 0.068 -0.028 0.019 8.090
-0.062 -0.048 -0.017 -26.046 -0.029 0.030 0.023 0.009
-0.005 0.062 0.068 -0.029 -25.943 0.002 -0.030 -0.033
8.066 0.020 -0.028 0.030 0.002 2.193 -0.005 0.011
0.020 8.058 0.019 0.023 -0.030 -0.005 2.196 -0.007
-0.028 0.019 8.090 0.009 -0.033 0.011 -0.007 2.182
0.030 0.023 0.009 8.112 0.015 -0.012 -0.010 -0.003
0.002 -0.030 -0.033 0.015 8.063 0.000 0.012 0.012
-0.003 -0.004 -0.001 0.001 -0.003 0.009 0.012 0.005
0.010 0.013 0.005 0.003 0.012 -0.017 -0.021 -0.008
-0.001 -0.001 -0.002 -0.000 -0.003 0.008 0.008 0.006
-0.000 0.003 -0.001 -0.001 -0.000 -0.002 -0.012 0.006
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald -158.06395 -342.12687 234.75488 27.62246 -122.59036 205.20850
Hartree 1278.11094 877.96620 1671.59210 -17.24786 -48.05401 130.91530
E(xc) -348.35189 -347.00417 -348.39077 0.26088 -0.72116 0.30135
Local -2205.67207 -1582.58878 -2985.18794 21.11114 161.66367 -323.28285
n-local -12.04990 -3.79441 -4.18412 -2.96641 -3.30981 2.63491
augment 189.95571 188.90709 189.50063 0.01433 0.48217 -0.53489
Kinetic 1232.34212 1186.62576 1217.13961 -29.67100 11.21113 -16.46827
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.6211773 -9.9073137 -12.6677565 -0.8764624 -1.3183733 -1.2259500
in kB -5.5167961 -4.7031921 -6.0136273 -0.4160735 -0.6258571 -0.5819820
external PRESSURE = -5.4112052 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.771E+02 -.264E+03 0.944E+02 -.794E+02 0.268E+03 -.970E+02 0.146E+01 -.293E+01 0.184E+01 0.485E-03 -.102E-01 -.243E-01
-.223E+02 0.482E+02 0.920E+00 0.229E+02 -.484E+02 -.544E+00 -.764E+00 0.236E+00 -.445E+00 0.142E-02 0.142E-02 -.130E-01
0.925E+01 0.221E+01 -.769E+01 -.110E+02 -.636E+01 0.985E+01 0.177E+01 0.413E+01 -.214E+01 0.541E-03 -.135E-02 0.761E-03
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0.255E+01 -.286E+01 -.161E+01 -.267E+01 0.284E+01 0.149E+01 -.293E-02 0.498E-02 -.131E-01 -.105E-03 0.563E-03 -.516E-03
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0.475E+01 0.143E+01 -.334E+00 -.450E+01 -.129E+01 0.433E+00 0.213E-01 0.109E-01 0.623E-01 -.847E-03 -.128E-03 0.303E-02
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0.141E+01 0.137E+03 -.486E+02 -.335E+01 -.142E+03 0.501E+02 0.170E+01 0.451E+01 -.192E+01 0.590E-02 0.126E-02 0.163E-01
0.183E+01 0.190E+02 -.102E+02 -.206E+01 -.190E+02 0.101E+02 0.382E+00 0.121E+00 0.950E-01 -.159E-02 -.164E-02 -.406E-02
0.128E+02 -.390E+02 -.189E+01 -.132E+02 0.396E+02 0.200E+01 0.475E+00 -.925E+00 -.880E-01 -.102E-02 -.222E-02 -.263E-02
0.481E+02 0.275E+02 0.672E+02 -.492E+02 -.273E+02 -.697E+02 0.127E+01 -.121E+00 0.265E+01 -.187E-02 -.624E-03 0.815E-02
0.380E+02 0.177E+02 -.149E+02 -.471E+02 -.117E+02 0.287E+02 0.908E+01 -.578E+01 -.138E+02 -.229E-02 -.377E-02 -.256E-02
-.968E+02 -.175E+03 0.123E+02 0.107E+03 0.200E+03 -.147E+02 -.102E+02 -.251E+02 0.224E+01 0.604E-02 0.246E-02 0.120E-01
0.244E+02 0.570E+01 -.153E+02 -.240E+02 -.622E+01 0.153E+02 -.756E+00 0.751E+00 -.180E+00 0.368E-02 0.525E-03 0.362E-03
-.656E+02 0.153E+03 -.753E+02 0.613E+02 -.163E+03 0.728E+02 0.435E+01 0.108E+02 0.273E+01 -.138E-02 -.580E-02 -.103E-01
-.226E+02 0.146E+02 -.379E+01 0.384E+02 -.205E+02 0.843E+01 -.155E+02 0.586E+01 -.460E+01 -.105E-01 0.793E-03 -.602E-03
-.970E+01 0.224E+02 0.225E+01 0.973E+01 -.227E+02 -.251E+01 -.217E-01 0.361E+00 0.487E+00 0.388E-02 0.593E-03 -.112E-01
0.177E+02 -.104E+02 0.810E+01 -.178E+02 0.109E+02 -.805E+01 0.862E-01 -.686E+00 -.423E-01 -.104E-01 -.217E-02 0.597E-02
0.387E+01 0.844E+01 0.626E+01 -.391E+01 -.831E+01 -.644E+01 0.625E-01 -.198E+00 0.272E+00 -.602E-03 0.256E-02 0.876E-03
-----------------------------------------------------------------------------------------------
0.597E+01 0.776E+01 0.815E+01 0.560E-13 -.533E-14 0.115E-13 -.596E+01 -.773E+01 -.814E+01 0.817E-02 -.244E-01 -.389E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.73600 7.41664 7.85737 -0.901128 0.739093 -0.756009
-9.06556 -0.01327 24.64740 -0.132259 0.064371 -0.082084
3.40210 4.89132 3.56319 -0.016476 -0.026833 0.019341
2.45986 13.21596 3.74388 -0.027220 0.159426 -0.317889
1.20571 9.53078 8.69475 -0.117637 -0.018305 -0.133989
2.59598 0.56137 9.68853 0.008601 0.188163 -0.031001
7.18524 4.79754 12.48691 -0.000415 0.000909 -0.102933
2.32945 13.99957 1.91035 -0.066830 0.376903 -0.867361
11.03181 3.73349 3.67426 0.043778 0.090787 -0.118909
5.49561 15.48181 0.68872 0.008028 -0.082301 0.043503
5.62158 14.39380 4.78810 -0.192792 0.053897 -0.140432
-0.35670 15.47281 7.36072 0.093128 0.056342 0.141167
6.47411 1.61514 4.05917 0.209592 0.098402 0.059547
2.39627 13.67631 2.62115 0.084666 -0.499941 1.175755
6.43069 5.07301 1.51202 0.074251 0.155921 -0.075271
12.39031 5.83452 1.78550 0.131377 0.217449 -0.113178
7.08729 9.25188 14.66256 0.000504 -0.012843 -0.000144
0.83475 4.96669 6.66454 0.077757 -0.120449 0.049670
6.70405 5.74132 1.28805 -0.062886 -0.071013 0.090115
7.18376 1.83250 4.21633 -0.151439 -0.020065 -0.046345
9.07872 6.62327 9.18547 0.611228 -1.047784 0.468434
5.07754 14.65866 4.33051 0.137137 -0.123600 0.155505
12.73439 6.44026 1.48266 -0.131074 -0.217812 0.112987
14.05243 3.03655 -0.81940 0.268197 0.158211 0.164822
2.03331 4.86408 13.94781 -0.278156 -0.207429 -0.091093
3.66613 5.51724 3.23817 0.036560 0.029840 -0.020368
5.56143 11.50585 7.67591 0.058725 -0.037776 0.045454
13.49149 9.22049 5.97302 0.110465 0.077680 0.034825
5.83159 1.43036 0.60731 -0.232963 -0.132051 -0.332780
12.05485 -12.44496 -19.47232 0.153634 0.051161 0.032467
0.90328 19.51515 40.49264 0.105655 -0.390407 0.017923
49.64852 -43.61102 28.61323 0.161845 0.108295 0.183107
2.00573 1.03599 10.54286 -0.038270 0.151529 0.015209
6.25335 2.53227 0.47600 0.004286 0.069464 -0.065819
3.57168 2.44006 4.59430 -0.308962 0.223037 -0.089559
8.45185 5.76175 8.67304 -0.011723 0.130682 0.210787
12.08891 3.38710 3.92184 0.266240 -0.088576 0.039189
37.16811 2.99318 -8.15500 0.017251 0.123699 0.213204
15.63065 3.81670 17.50551 -0.017036 -0.157837 0.016117
-47.05588 56.90992 -12.44732 0.024360 -0.070239 0.096039
-----------------------------------------------------------------------------------
total drift: 0.017542 0.007152 0.001749
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -87.0295469756 eV
energy without entropy= -86.1846885257 energy(sigma->0) = -86.74792749
d Force =-0.1429903E+00[-0.158E+00,-0.128E+00] d Energy =-0.1419916E+00-0.999E-03
d Force = 0.5188180E-01[-0.124E+00, 0.228E+00] d Ewald = 0.5311758E-01-0.124E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.295E+00 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 12.9573
eigenvalue spectrum of G is103.9194 39.3529 15.8794 15.8794 5.2107 4.4241 4.4241 1.3275 1.3275 0.8295
0.5800 0.5800 0.4692 0.1051 0.0504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.7734926E+00 (-0.2346159E+02)
number of electron 98.0000009 magnetization
augmentation part 8.7130619 magnetization
free energy = -0.862560475671E+02 energy without entropy= -0.853417540126E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 2) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.1082053E+02 (-0.2862706E+01)
number of electron 97.9999999 magnetization
augmentation part 9.5719578 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1201
0.1201
free energy = -0.970765815716E+02 energy without entropy= -0.969093768927E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 3) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.5923955E+01 (-0.1128284E+01)
number of electron 97.9999993 magnetization
augmentation part 9.2354703 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0934
0.1376 0.0491
free energy = -0.911526268390E+02 energy without entropy= -0.909788721297E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 4) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1968736E+01 (-0.6912410E+00)
number of electron 98.0000030 magnetization
augmentation part 8.8136585 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1113
0.2369 0.0602 0.0370
free energy = -0.891838908767E+02 energy without entropy= -0.889918023292E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 5) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.7176971E+00 (-0.4157978E+00)
number of electron 97.9999980 magnetization
augmentation part 8.0039355 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1190
0.3315 0.0609 0.0609 0.0226
free energy = -0.884661937926E+02 energy without entropy= -0.881290694617E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 6) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1023060E+01 (-0.3406799E+00)
number of electron 98.0000006 magnetization
augmentation part 9.1550033 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1268
0.3864 0.1297 0.0476 0.0476 0.0227
free energy = -0.874431334304E+02 energy without entropy= -0.869150352516E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 7) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.2547707E+00 (-0.2701518E+00)
number of electron 98.0000000 magnetization
augmentation part 8.6873777 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1379
0.4775 0.1911 0.0564 0.0528 0.0286 0.0213
free energy = -0.876979040900E+02 energy without entropy= -0.870859340347E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 8) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2787659E+00 (-0.2687402E+00)
number of electron 98.0000005 magnetization
augmentation part 8.9614200 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1380
0.5338 0.2322 0.0648 0.0511 0.0404 0.0238 0.0196
free energy = -0.879766700236E+02 energy without entropy= -0.875322583754E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 9) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.8300834E+00 (-0.3795111E+00)
number of electron 98.0000007 magnetization
augmentation part 9.0188064 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1306
0.4882 0.2985 0.0681 0.0681 0.0462 0.0332 0.0223 0.0203
free energy = -0.871465866714E+02 energy without entropy= -0.866923331673E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 10) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.2362659E+00 (-0.9352396E-01)
number of electron 98.0000013 magnetization
augmentation part 8.9632028 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1264
0.4037 0.4037 0.0874 0.0619 0.0619 0.0407 0.0358 0.0229 0.0199
free energy = -0.869103207881E+02 energy without entropy= -0.861719286911E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 11) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.3954526E-01 (-0.4537053E-01)
number of electron 98.0000005 magnetization
augmentation part 8.9185017 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1412
0.4897 0.4897 0.1397 0.0681 0.0634 0.0537 0.0324 0.0324 0.0228 0.0199
free energy = -0.869498660505E+02 energy without entropy= -0.861727403050E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 12) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.1080525E+00 (-0.8497469E-01)
number of electron 98.0000015 magnetization
augmentation part 8.7760757 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1389
0.5272 0.5272 0.1558 0.0741 0.0579 0.0579 0.0340 0.0340 0.0226 0.0200
0.0178
free energy = -0.870579185985E+02 energy without entropy= -0.863260264027E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 13) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.1713196E+00 (-0.6667512E-01)
number of electron 98.0000011 magnetization
augmentation part 8.7052648 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1483
0.5625 0.5625 0.2305 0.1130 0.0737 0.0553 0.0553 0.0327 0.0327 0.0228
0.0199 0.0182
free energy = -0.868865990026E+02 energy without entropy= -0.860365948534E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 14) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.6813636E-03 (-0.1243355E-01)
number of electron 98.0000008 magnetization
augmentation part 8.7662032 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1513
0.5947 0.5947 0.2802 0.1319 0.0702 0.0590 0.0590 0.0512 0.0327 0.0327
0.0228 0.0199 0.0179
free energy = -0.868872803662E+02 energy without entropy= -0.860151387218E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 15) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.3344140E-02 (-0.1440491E-01)
number of electron 98.0000006 magnetization
augmentation part 8.7996725 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1495
0.6134 0.6134 0.2917 0.1503 0.0752 0.0752 0.0547 0.0547 0.0384 0.0327
0.0327 0.0228 0.0199 0.0179
free energy = -0.868839362258E+02 energy without entropy= -0.859763442628E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 16) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.3008149E-02 (-0.1096654E-01)
number of electron 98.0000006 magnetization
augmentation part 8.8137252 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1743
0.7430 0.7430 0.3079 0.3079 0.1126 0.0768 0.0580 0.0580 0.0537 0.0327
0.0327 0.0228 0.0270 0.0199 0.0179
free energy = -0.868809280770E+02 energy without entropy= -0.859889084744E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 17) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.7612795E-02 (-0.1164996E-01)
number of electron 98.0000005 magnetization
augmentation part 8.8506274 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2090
0.9945 0.9945 0.3749 0.3749 0.1238 0.0932 0.0694 0.0578 0.0578 0.0507
0.0326 0.0326 0.0228 0.0199 0.0265 0.0179
free energy = -0.868885408719E+02 energy without entropy= -0.860273138197E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 18) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1086551E-01 (-0.6571288E-02)
number of electron 98.0000006 magnetization
augmentation part 8.7735887 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2233
1.1357 1.1357 0.4048 0.4048 0.1489 0.1050 0.0780 0.0675 0.0568 0.0568
0.0499 0.0327 0.0327 0.0228 0.0199 0.0265 0.0179
free energy = -0.868776753642E+02 energy without entropy= -0.859767130002E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 19) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.4944373E-02 (-0.1972761E-02)
number of electron 98.0000007 magnetization
augmentation part 8.7776045 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2316
1.2120 1.2120 0.4359 0.4359 0.1986 0.1071 0.1071 0.0790 0.0604 0.0593
0.0593 0.0506 0.0327 0.0327 0.0228 0.0199 0.0265 0.0179
free energy = -0.868727309911E+02 energy without entropy= -0.859642147795E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 20) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.1166897E-02 (-0.5519335E-03)
number of electron 98.0000007 magnetization
augmentation part 8.7693048 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2346
1.2542 1.2542 0.4730 0.4730 0.2115 0.1258 0.1258 0.0855 0.0766 0.0612
0.0573 0.0573 0.0501 0.0327 0.0327 0.0228 0.0199 0.0265 0.0179
free energy = -0.868738978876E+02 energy without entropy= -0.859600900505E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 21) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.7267024E-03 (-0.4814422E-03)
number of electron 98.0000008 magnetization
augmentation part 8.7611676 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2621
1.3855 1.3855 0.6008 0.6008 0.2518 0.2518 0.1408 0.0996 0.0780 0.0697
0.0591 0.0591 0.0568 0.0505 0.0327 0.0327 0.0228 0.0199 0.0265 0.0179
free energy = -0.868746245900E+02 energy without entropy= -0.859713915889E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 22) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.1040373E-01 (-0.2238915E-02)
number of electron 98.0000009 magnetization
augmentation part 8.7251597 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2858
1.5211 1.5211 0.7224 0.7224 0.3224 0.3224 0.1460 0.1017 0.1017 0.0761
0.0689 0.0583 0.0583 0.0570 0.0503 0.0327 0.0327 0.0228 0.0199 0.0179
0.0265
free energy = -0.868850283172E+02 energy without entropy= -0.859695175022E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 23) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.5489509E-02 (-0.6546631E-03)
number of electron 98.0000009 magnetization
augmentation part 8.7239631 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2986
1.6670 1.6670 0.7728 0.7728 0.3578 0.3578 0.1514 0.1068 0.1068 0.0820
0.0820 0.0672 0.0586 0.0586 0.0572 0.0504 0.0327 0.0327 0.0228 0.0199
0.0179 0.0265
free energy = -0.868795388081E+02 energy without entropy= -0.859674860656E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 24) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.8393049E-02 (-0.9696551E-03)
number of electron 98.0000009 magnetization
augmentation part 8.7595972 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2969
1.6958 1.6958 0.7871 0.7871 0.3741 0.3741 0.1495 0.1349 0.1349 0.1009
0.0757 0.0757 0.0651 0.0585 0.0585 0.0579 0.0504 0.0327 0.0327 0.0228
0.0199 0.0179 0.0265
free energy = -0.868711457594E+02 energy without entropy= -0.859709705615E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 25) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1284037E-03 (-0.6094208E-03)
number of electron 98.0000008 magnetization
augmentation part 8.7826640 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3030
2.1571 1.1774 0.8625 0.8625 0.4270 0.4270 0.2791 0.1656 0.1260 0.1049
0.0931 0.0774 0.0700 0.0650 0.0585 0.0585 0.0574 0.0504 0.0327 0.0327
0.0228 0.0265 0.0199 0.0179
free energy = -0.868710173557E+02 energy without entropy= -0.859770761568E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 26) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.1536517E-02 (-0.2168883E-03)
number of electron 98.0000008 magnetization
augmentation part 8.7821222 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3018
2.2915 1.0549 0.9102 0.9102 0.4505 0.4505 0.3077 0.1673 0.1304 0.1015
0.1015 0.0800 0.0800 0.0678 0.0637 0.0585 0.0585 0.0575 0.0504 0.0327
0.0327 0.0199 0.0179 0.0228 0.0265
free energy = -0.868725538729E+02 energy without entropy= -0.859809711639E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 27) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.1585779E-03 (-0.1871101E-03)
number of electron 98.0000007 magnetization
augmentation part 8.7945795 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3125
2.3613 0.9876 0.9509 0.9509 0.5010 0.5010 0.3511 0.3511 0.1598 0.1176
0.1176 0.1034 0.0806 0.0806 0.0681 0.0645 0.0585 0.0585 0.0574 0.0504
0.0327 0.0327 0.0199 0.0179 0.0228 0.0265
free energy = -0.868723952950E+02 energy without entropy= -0.859816139330E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 28) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.6223021E-03 (-0.8838385E-04)
number of electron 98.0000007 magnetization
augmentation part 8.8053799 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3215
2.3976 1.0143 1.0143 0.9473 0.6371 0.6371 0.3531 0.3531 0.1611 0.1611
0.1232 0.1083 0.1027 0.0802 0.0802 0.0680 0.0644 0.0585 0.0585 0.0574
0.0504 0.0327 0.0327 0.0228 0.0199 0.0179 0.0265
free energy = -0.868730175971E+02 energy without entropy= -0.859867248524E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 29) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.2102446E-03 (-0.9111202E-04)
number of electron 98.0000008 magnetization
augmentation part 8.7945072 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3451
2.4352 1.1310 1.1310 0.9547 0.9547 0.5808 0.4481 0.3646 0.3646 0.1600
0.1340 0.1158 0.1158 0.1015 0.0804 0.0804 0.0681 0.0644 0.0585 0.0585
0.0574 0.0504 0.0327 0.0327 0.0228 0.0199 0.0179 0.0265
free energy = -0.868732278417E+02 energy without entropy= -0.859825734103E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 30) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) : 0.1069911E-03 (-0.2265957E-04)
number of electron 98.0000007 magnetization
augmentation part 8.7990878 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3408
2.4349 1.3222 1.0592 0.9450 0.9450 0.5595 0.5032 0.3596 0.3596 0.1599
0.1375 0.1216 0.1116 0.1021 0.0925 0.0803 0.0803 0.0681 0.0644 0.0585
0.0585 0.0574 0.0504 0.0327 0.0327 0.0228 0.0199 0.0179 0.0265
free energy = -0.868731208506E+02 energy without entropy= -0.859833605772E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 31) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.2730627E-04 (-0.5393248E-05)
number of electron 98.0000007 magnetization
augmentation part 8.8001623 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3629
2.4693 1.3667 1.3667 0.8875 0.8875 0.8508 0.5143 0.4320 0.3699 0.3699
0.1597 0.1337 0.1154 0.1154 0.1014 0.0199 0.0179 0.0228 0.0327 0.0327
0.0265 0.0804 0.0804 0.0504 0.0585 0.0585 0.0574 0.0644 0.0681 0.0756
free energy = -0.868731481569E+02 energy without entropy= -0.859840010378E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 32) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.4001128E-04 (-0.1280228E-05)
number of electron 98.0000007 magnetization
augmentation part 8.7994506 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3933
2.5745 1.7766 1.2835 1.0242 1.0242 0.7639 0.7639 0.4428 0.4428 0.3628
0.3628 0.1598 0.1336 0.1154 0.1154 0.1014 0.0199 0.0179 0.0228 0.0327
0.0327 0.0265 0.0804 0.0804 0.0504 0.0585 0.0585 0.0574 0.0681 0.0644
0.0753
free energy = -0.868731881681E+02 energy without entropy= -0.859836716941E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 33) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.3283608E-04 (-0.7021672E-05)
number of electron 98.0000007 magnetization
augmentation part 8.8031673 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4170
2.7408 1.9952 1.4002 1.0603 1.0603 0.8162 0.8162 0.5112 0.4763 0.3705
0.3705 0.3548 0.1599 0.1336 0.1154 0.1154 0.1014 0.0199 0.0179 0.0228
0.0327 0.0327 0.0265 0.0804 0.0804 0.0504 0.0585 0.0585 0.0574 0.0681
0.0644 0.0753
free energy = -0.868732210042E+02 energy without entropy= -0.859854972132E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 34) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.6054790E-05 (-0.3014767E-05)
number of electron 98.0000007 magnetization
augmentation part 8.8031673 magnetization
free energy = -0.868732270590E+02 energy without entropy= -0.859847715045E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201 0.7089 0.6991
(the norm of the test charge is 1.0000)
1-112.1375 2 -79.6933 3 -41.3334 4 -41.9094 5 -41.3899
6 -42.8792 7 -41.5978 8 -42.4401 9 -43.2505 10 -45.9985
11 -41.4415 12 -41.2658 13 -41.5768 14 -42.4667 15 -40.7322
16 -41.2384 17 -41.2152 18 -41.3803 19 -40.7085 20 -41.5495
21 -42.8806 22 -41.4468 23 -41.2366 24 -41.5105 25 -41.5952
26 -41.3239 27 -41.2749 28 -41.2430 29 -75.2581 30 -74.7338
31 -74.7943 32 -74.8054 33 -61.9116 34 -60.1450 35 -62.5446
36 -59.8201 37 -61.7120 38 -62.7353 39 -62.7060 40 -62.5395
E-fermi : -5.5281 XC(G=0): -2.5019 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.6771 2.00000
2 -26.6201 2.00000
3 -26.6062 2.00000
4 -26.4542 2.00000
5 -26.3638 2.00000
6 -23.8748 2.00000
7 -20.3866 2.00000
8 -17.2663 2.00000
9 -17.0133 2.00000
10 -17.0013 2.00000
11 -16.5585 2.00000
12 -16.4340 2.00000
13 -16.1461 2.00000
14 -15.9366 2.00000
15 -14.0495 2.00000
16 -14.0110 2.00000
17 -14.0022 2.00000
18 -13.9304 2.00000
19 -11.7314 2.00000
20 -10.6031 2.00000
21 -10.2586 2.00000
22 -10.0718 2.00000
23 -9.9619 2.00000
24 -9.8962 2.00000
25 -9.6539 2.00000
26 -9.5480 2.00000
27 -9.4113 2.00000
28 -8.0342 2.00000
29 -7.8069 2.00000
30 -7.6519 2.00000
31 -7.5824 2.00000
32 -5.8873 2.02918
33 -5.7418 2.06165
34 -5.7099 2.02575
35 -5.6902 1.98518
36 -5.6670 1.91566
37 -5.6582 1.88265
38 -5.6418 1.81068
39 -5.6251 1.72314
40 -5.6163 1.67174
41 -5.6093 1.62800
42 -5.5969 1.54518
43 -5.5783 1.41013
44 -5.5743 1.37964
45 -5.5572 1.24312
46 -5.5460 1.15011
47 -5.5403 1.10245
48 -5.5338 1.04806
49 -5.5318 1.03049
50 -5.5178 0.91225
51 -5.5163 0.89993
52 -5.5046 0.80182
53 -5.4944 0.71918
54 -5.4863 0.65452
55 -5.4837 0.63394
56 -5.4829 0.62806
57 -5.4729 0.55151
58 -5.4686 0.52022
59 -5.4505 0.39463
60 -5.4363 0.30633
61 -5.4206 0.21972
62 -5.4091 0.16433
63 -5.4027 0.13621
64 -5.3945 0.10351
65 -5.3473 -0.02427
66 -5.3156 -0.06098
67 -5.2967 -0.06937
68 -5.2203 -0.05173
69 -5.2153 -0.04943
70 -5.1464 -0.02122
71 -5.1109 -0.01198
72 -3.2637 -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
-25.953 -0.042 0.057 -0.061 -0.005 8.068 0.020 -0.027
-0.042 -25.938 -0.041 -0.046 0.061 0.020 8.061 0.019
0.057 -0.041 -26.005 -0.017 0.068 -0.027 0.019 8.093
-0.061 -0.046 -0.017 -26.051 -0.029 0.029 0.022 0.009
-0.005 0.061 0.068 -0.029 -25.947 0.002 -0.029 -0.033
8.068 0.020 -0.027 0.029 0.002 2.192 -0.005 0.010
0.020 8.061 0.019 0.022 -0.029 -0.005 2.195 -0.007
-0.027 0.019 8.093 0.009 -0.033 0.010 -0.007 2.181
0.029 0.022 0.009 8.115 0.015 -0.012 -0.009 -0.003
0.002 -0.029 -0.033 0.015 8.065 0.000 0.012 0.012
-0.003 -0.004 -0.001 0.001 -0.003 0.009 0.012 0.005
0.010 0.013 0.005 0.003 0.012 -0.016 -0.021 -0.009
-0.001 -0.001 -0.002 -0.000 -0.003 0.008 0.008 0.007
-0.000 0.004 -0.001 -0.001 -0.000 -0.002 -0.012 0.006
0.004 -0.000 0.000 -0.001 -0.001 -0.012 -0.002 -0.004
-0.001 -0.001 -0.003 0.000 -0.005 0.014 0.014 0.011
0.000 0.006 -0.002 -0.001 -0.000 -0.003 -0.020 0.010
0.006 0.000 0.001 -0.002 -0.001 -0.020 -0.003 -0.006
total augmentation occupancy for first ion, spin component: 1
2.003 0.003 0.001 -0.001 0.001 0.011 0.008 0.005 -0.004 0.005 -0.010 -0.010 0.059 -0.021 -0.027 -0.026
0.003 2.003 0.001 -0.001 0.002 0.008 0.013 0.002 -0.005 0.008 -0.011 -0.012 0.069 -0.038 -0.021 -0.033
0.001 0.001 2.002 0.000 0.000 0.005 0.002 0.006 0.000 0.004 -0.004 -0.005 0.037 -0.015 -0.014 -0.018
-0.001 -0.001 0.000 2.002 0.000 -0.004 -0.005 0.000 0.006 0.000 0.003 -0.000 -0.022 0.013 0.010 0.010
0.001 0.002 0.000 0.000 2.003 0.005 0.008 0.004 0.000 0.011 -0.009 -0.010 0.075 -0.030 -0.022 -0.037
0.011 0.008 0.005 -0.004 0.005 0.030 0.016 0.013 -0.016 0.009 -0.034 -0.011 0.201 -0.060 -0.183 -0.060
0.008 0.013 0.002 -0.005 0.008 0.016 0.035 0.001 -0.015 0.021 -0.038 -0.012 0.234 -0.208 -0.053 -0.068
0.005 0.002 0.006 0.000 0.004 0.013 0.001 0.017 0.004 0.016 -0.017 -0.004 0.143 0.061 -0.056 -0.033
-0.004 -0.005 0.000 0.006 0.000 -0.016 -0.015 0.004 0.020 0.008 0.032 0.007 -0.055 0.119 0.124 0.026
0.005 0.008 0.004 0.000 0.011 0.009 0.021 0.016 0.008 0.040 -0.033 -0.007 0.274 -0.051 0.038 -0.065
-0.010 -0.011 -0.004 0.003 -0.009 -0.034 -0.038 -0.017 0.032 -0.033 2.004 0.016 -0.245 0.112 0.117 0.167
-0.010 -0.012 -0.005 -0.000 -0.010 -0.011 -0.012 -0.004 0.007 -0.007 0.016 0.006 -0.104 0.060 0.055 0.034
0.059 0.069 0.037 -0.022 0.075 0.201 0.234 0.143 -0.055 0.274 -0.245 -0.104 2.713 -0.873 -0.723 -0.693
-0.021 -0.038 -0.015 0.013 -0.030 -0.060 -0.208 0.061 0.119 -0.051 0.112 0.060 -0.873 1.487 0.234 0.279
-0.027 -0.021 -0.014 0.010 -0.022 -0.183 -0.053 -0.056 0.124 0.038 0.117 0.055 -0.723 0.234 1.366 0.240
-0.026 -0.033 -0.018 0.010 -0.037 -0.060 -0.068 -0.033 0.026 -0.065 0.167 0.034 -0.693 0.279 0.240 0.212
0.010 0.017 0.010 -0.005 0.014 0.033 0.051 -0.004 -0.037 0.012 -0.082 -0.022 0.279 -0.329 -0.184 -0.105
0.012 0.010 0.005 -0.004 0.012 0.045 0.032 0.007 -0.037 -0.001 -0.078 -0.020 0.241 -0.184 -0.304 -0.094
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald -171.19613 -336.19909 237.78490 27.57451 -122.66431 197.93645
Hartree 1265.68457 882.60498 1675.44747 -16.24806 -47.89863 125.87963
E(xc) -348.48894 -347.13572 -348.52751 0.26990 -0.70436 0.28599
Local -2180.12419 -1592.25138 -2992.52759 19.51796 160.91331 -311.74486
n-local -12.54039 -3.82479 -4.89048 -3.11542 -3.42677 2.46897
augment 189.97247 188.87105 189.54289 0.03471 0.50328 -0.48431
Kinetic 1234.07271 1186.33793 1218.82405 -29.00217 11.71468 -15.26821
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.5120457 -9.4891440 -12.2384111 -0.9685660 -1.5628077 -0.9263508
in kB -4.9902700 -4.5046790 -5.8098089 -0.4597969 -0.7418949 -0.4397565
external PRESSURE = -5.1015859 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.775E+02 -.266E+03 0.951E+02 -.800E+02 0.269E+03 -.978E+02 0.152E+01 -.282E+01 0.189E+01 0.714E-02 -.775E-02 -.856E-02
-.227E+02 0.485E+02 0.315E+01 0.233E+02 -.487E+02 -.286E+01 -.829E+00 0.278E+00 -.319E+00 -.110E-03 -.854E-03 -.124E-01
0.956E+01 0.246E+01 -.785E+01 -.114E+02 -.664E+01 0.100E+02 0.177E+01 0.414E+01 -.214E+01 0.568E-04 -.133E-02 0.106E-02
0.392E+01 0.134E+02 -.103E+02 -.391E+01 -.135E+02 0.106E+02 -.414E-01 0.297E+00 -.637E+00 -.656E-04 0.124E-02 -.380E-03
0.273E+01 -.290E+01 -.148E+01 -.282E+01 0.288E+01 0.138E+01 -.912E-03 0.542E-02 -.108E-01 -.704E-03 0.859E-04 -.153E-03
-.107E+02 0.227E+02 0.294E+02 0.136E+02 -.248E+02 -.334E+02 -.281E+01 0.232E+01 0.399E+01 -.345E-02 0.108E-02 -.220E-03
-.334E+01 -.665E+01 -.281E+01 0.332E+01 0.662E+01 0.273E+01 0.109E-01 0.309E-01 -.155E-01 0.103E-02 0.859E-03 -.154E-03
0.765E+01 0.224E+01 0.204E+02 -.799E+01 -.161E+00 -.256E+02 0.269E+00 -.163E+01 0.409E+01 -.263E-03 -.404E-03 0.283E-02
0.332E+02 -.107E+02 0.991E+01 -.386E+02 0.125E+02 -.113E+02 0.511E+01 -.163E+01 0.116E+01 0.555E-02 -.176E-02 0.212E-02
0.186E+02 0.784E+02 -.110E+02 -.212E+02 -.856E+02 0.114E+02 0.263E+01 0.714E+01 -.434E+00 -.156E-03 -.754E-03 0.329E-02
-.163E+02 0.201E+02 -.138E+02 0.198E+02 -.218E+02 0.169E+02 -.360E+01 0.175E+01 -.307E+01 -.963E-03 0.886E-03 -.322E-04
0.423E+01 0.688E+01 0.173E+01 -.417E+01 -.682E+01 -.161E+01 0.328E-01 -.791E-02 0.115E-01 -.423E-03 0.112E-02 0.190E-03
0.992E+01 0.103E+02 0.235E+01 -.145E+02 -.117E+02 -.333E+01 0.467E+01 0.144E+01 0.101E+01 -.629E-03 0.710E-03 0.146E-02
0.502E+01 0.132E+02 -.911E+01 -.475E+01 -.152E+02 0.140E+02 -.175E+00 0.137E+01 -.350E+01 -.433E-04 -.716E-04 0.225E-02
0.313E+01 0.155E+01 -.608E+01 -.490E+01 -.594E+01 0.745E+01 0.181E+01 0.447E+01 -.142E+01 0.863E-04 0.165E-03 0.144E-02
0.985E+01 0.706E+01 -.295E+01 -.121E+02 -.111E+02 0.491E+01 0.226E+01 0.401E+01 -.197E+01 -.126E-03 -.118E-02 0.112E-02
-.109E+01 -.367E+01 -.494E+00 0.109E+01 0.366E+01 0.483E+00 0.353E-02 0.463E-02 0.105E-01 0.394E-03 -.110E-03 0.362E-03
0.325E+01 -.606E+01 0.399E+00 -.320E+01 0.598E+01 -.294E+00 0.205E-01 -.109E-01 -.198E-01 -.782E-03 -.123E-02 -.103E-03
-.107E+02 -.306E+02 0.726E+01 0.125E+02 0.350E+02 -.873E+01 -.181E+01 -.438E+01 0.154E+01 0.220E-03 0.162E-03 0.119E-02
-.275E+02 -.116E+00 -.298E+01 0.321E+02 0.153E+01 0.395E+01 -.466E+01 -.140E+01 -.987E+00 -.172E-03 0.718E-03 0.152E-02
-.511E+02 -.171E+02 -.467E+02 0.541E+02 0.186E+02 0.492E+02 -.237E+01 -.261E+01 -.207E+01 0.119E-02 -.395E-03 -.433E-03
0.135E+02 0.723E+01 0.923E+01 -.171E+02 -.558E+01 -.122E+02 0.360E+01 -.171E+01 0.299E+01 -.140E-02 0.798E-03 0.357E-03
-.841E+01 -.242E+02 0.117E+02 0.107E+02 0.282E+02 -.137E+02 -.229E+01 -.401E+01 0.202E+01 -.203E-03 -.862E-03 0.584E-03
0.455E+01 0.149E+01 -.377E+00 -.434E+01 -.136E+01 0.485E+00 0.174E-01 0.898E-02 0.622E-01 -.472E-03 0.559E-05 -.737E-03
0.301E+01 -.993E+01 -.111E+01 -.323E+01 0.975E+01 0.936E+00 -.299E-01 -.500E-02 0.184E-01 -.132E-02 0.532E-04 0.123E-03
-.418E+01 -.295E+02 0.950E+01 0.597E+01 0.337E+02 -.117E+02 -.175E+01 -.417E+01 0.217E+01 -.114E-03 -.941E-03 0.881E-03
0.321E+01 -.208E+00 0.111E+01 -.316E+01 0.181E+00 -.106E+01 0.206E-01 -.586E-01 -.222E-01 0.676E-04 0.924E-04 -.837E-03
-.170E+01 -.318E+01 -.446E+00 0.180E+01 0.325E+01 0.467E+00 -.113E-01 0.113E-01 -.163E-01 -.179E-03 -.535E-03 0.764E-04
0.226E+01 0.138E+03 -.491E+02 -.409E+01 -.142E+03 0.509E+02 0.164E+01 0.449E+01 -.208E+01 0.244E-02 0.778E-03 0.172E-01
-.302E+01 0.189E+02 -.101E+02 0.286E+01 -.190E+02 0.100E+02 0.252E+00 0.727E-01 0.139E+00 0.604E-02 0.170E-02 -.502E-02
0.149E+02 -.382E+02 -.129E+01 -.154E+02 0.387E+02 0.130E+01 0.573E+00 -.762E+00 0.758E-01 -.905E-02 -.458E-02 -.344E-02
0.468E+02 0.273E+02 0.630E+02 -.476E+02 -.270E+02 -.650E+02 0.923E+00 -.194E+00 0.207E+01 -.684E-02 -.271E-03 0.504E-02
0.399E+02 0.168E+02 -.139E+02 -.491E+02 -.106E+02 0.275E+02 0.919E+01 -.604E+01 -.136E+02 -.103E-01 0.213E-02 -.348E-02
-.959E+02 -.175E+03 0.141E+02 0.106E+03 0.200E+03 -.167E+02 -.998E+01 -.250E+02 0.263E+01 0.238E-02 0.294E-02 0.107E-01
0.252E+02 0.551E+01 -.157E+02 -.248E+02 -.596E+01 0.158E+02 -.652E+00 0.634E+00 -.186E+00 -.618E-03 -.106E-02 0.203E-02
-.664E+02 0.153E+03 -.754E+02 0.620E+02 -.163E+03 0.730E+02 0.438E+01 0.109E+02 0.261E+01 0.367E-02 -.283E-02 -.443E-02
-.237E+02 0.148E+02 -.449E+01 0.398E+02 -.208E+02 0.924E+01 -.155E+02 0.581E+01 -.464E+01 -.162E-02 0.512E-03 0.298E-02
-.956E+01 0.240E+02 0.329E+01 0.953E+01 -.243E+02 -.357E+01 0.892E-01 0.461E+00 0.525E+00 0.189E-02 0.694E-03 -.519E-02
0.165E+02 -.102E+02 0.771E+01 -.165E+02 0.107E+02 -.756E+01 -.694E-01 -.646E+00 -.203E+00 -.283E-02 -.163E-02 0.453E-02
0.376E+01 0.853E+01 0.608E+01 -.380E+01 -.840E+01 -.626E+01 0.633E-01 -.207E+00 0.279E+00 0.102E-02 0.112E-02 0.237E-03
-----------------------------------------------------------------------------------------------
0.571E+01 0.774E+01 0.799E+01 0.125E-12 -.853E-13 0.888E-14 -.569E+01 -.773E+01 -.802E+01 -.967E-02 -.107E-01 0.180E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.73600 7.41664 7.85737 -0.955862 0.808487 -0.798112
-9.06132 0.01906 24.71874 -0.154180 0.083346 -0.043413
3.40212 4.89078 3.56313 -0.022597 -0.044937 0.028793
2.46636 13.19774 3.76144 -0.038292 0.168128 -0.266104
1.24152 9.53620 8.73313 -0.087579 -0.016640 -0.106247
2.60914 0.53737 9.69173 0.036712 0.164915 -0.037336
7.18331 4.79471 12.49295 -0.000719 -0.000786 -0.097388
2.34027 13.99374 1.90148 -0.066758 0.451304 -1.113396
11.05492 3.72422 3.68111 -0.320140 0.209950 -0.211191
5.49497 15.48000 0.69261 0.022364 -0.026330 0.030078
5.62008 14.39695 4.78605 -0.063977 -0.007823 -0.033731
-0.35212 15.46162 7.34749 0.095492 0.051261 0.130872
6.47559 1.61821 4.06468 0.089677 0.062502 0.032730
2.38216 13.70913 2.61369 0.095509 -0.580261 1.370666
6.43090 5.07514 1.51241 0.046955 0.086148 -0.053561
12.39205 5.83998 1.78323 0.009492 0.002427 -0.005936
7.08732 9.25231 14.66137 0.000715 -0.012807 -0.000022
0.80798 5.00367 6.72670 0.067740 -0.094547 0.085208
6.70396 5.74089 1.28825 -0.035308 -0.001961 0.068365
7.18280 1.83331 4.21750 -0.033218 0.017490 -0.016372
9.07009 6.63754 9.17766 0.639188 -1.098047 0.467347
5.07911 14.65741 4.33119 0.010423 -0.061426 0.049005
12.73249 6.43940 1.48419 -0.009008 -0.001351 0.005422
14.00365 3.01346 -0.89875 0.226195 0.137625 0.169586
2.05558 4.87922 13.93925 -0.257183 -0.184125 -0.150682
3.66550 5.51693 3.23966 0.040176 0.044258 -0.028081
5.55289 11.42179 7.64414 0.065946 -0.085843 0.033084
13.45039 9.20806 5.94291 0.083824 0.076433 0.005088
5.83895 1.42767 0.62402 -0.186905 -0.144544 -0.250224
11.90428 -12.47364 -19.43218 0.096667 0.032215 0.048189
1.02193 19.60129 40.54580 0.140296 -0.330951 0.077107
49.63398 -43.61971 28.58676 0.080698 0.074842 0.047880
2.02274 1.02178 10.54168 -0.006831 0.142969 0.046398
6.25715 2.52808 0.48198 0.014620 0.053358 -0.029416
3.57924 2.41844 4.56906 -0.264347 0.186866 -0.085705
8.45098 5.76178 8.66893 -0.011245 0.101991 0.225231
12.09960 3.38580 3.92426 0.651519 -0.205588 0.120215
37.23651 3.02542 -8.16456 0.057220 0.169203 0.233277
15.58048 3.82108 17.42996 -0.082348 -0.154299 -0.046002
-47.05847 56.92197 -12.46213 0.025070 -0.073451 0.098378
-----------------------------------------------------------------------------------
total drift: 0.012828 0.000360 -0.009514
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -86.8732270590 eV
energy without entropy= -85.9847715045 energy(sigma->0) = -86.57707521
d Force =-0.1576314E+00[-0.133E+00,-0.183E+00] d Energy =-0.1563199E+00-0.131E-02
d Force = 0.4188954E+01[ 0.329E+01, 0.509E+01] d Ewald = 0.4174406E+01 0.145E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.354E+00 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 20.7683
eigenvalue spectrum of G is197.1996 52.8848 22.2571 18.1716 5.2969 3.5502 3.5502 2.2626 2.2626 2.5303
0.7461 0.4504 0.1333 0.1333 0.0950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.6903829E-01 (-0.2563754E+01)
number of electron 98.0000020 magnetization
augmentation part 8.8138416 magnetization
free energy = -0.869422592942E+02 energy without entropy= -0.860906078437E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 2) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1194829E+01 (-0.2869903E+00)
number of electron 97.9999996 magnetization
augmentation part 8.1573146 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0323
0.0323
free energy = -0.881370882275E+02 energy without entropy= -0.875282556991E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 3) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.5120776E+00 (-0.2771547E+00)
number of electron 98.0000026 magnetization
augmentation part 8.9664447 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0897
0.1561 0.0232
free energy = -0.876250106363E+02 energy without entropy= -0.870046975929E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 4) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.1167347E+00 (-0.2237618E+00)
number of electron 98.0000019 magnetization
augmentation part 8.9417513 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0811
0.1895 0.0320 0.0217
free energy = -0.875082759786E+02 energy without entropy= -0.868173457269E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 5) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.3846276E+00 (-0.2153910E+00)
number of electron 98.0000015 magnetization
augmentation part 8.8014101 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0760
0.2081 0.0557 0.0202 0.0202
free energy = -0.871236483529E+02 energy without entropy= -0.863218413631E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 6) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.1317302E+00 (-0.9712771E-01)
number of electron 98.0000020 magnetization
augmentation part 8.7406340 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0910
0.2533 0.1288 0.0357 0.0208 0.0165
free energy = -0.869919181082E+02 energy without entropy= -0.861565965473E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 7) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.6691632E-01 (-0.7136366E-01)
number of electron 98.0000022 magnetization
augmentation part 8.8664863 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1114
0.4003 0.1560 0.0472 0.0276 0.0210 0.0162
free energy = -0.870588344282E+02 energy without entropy= -0.862555067326E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 8) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.2913101E-01 (-0.9208748E-01)
number of electron 98.0000017 magnetization
augmentation part 8.7115454 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1193
0.5188 0.1614 0.0614 0.0339 0.0161 0.0217 0.0217
free energy = -0.870879654426E+02 energy without entropy= -0.862673007540E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 9) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.6382772E-01 (-0.8136775E-01)
number of electron 98.0000022 magnetization
augmentation part 8.9139143 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1236
0.6078 0.1648 0.0885 0.0414 0.0300 0.0160 0.0200 0.0200
free energy = -0.870241377254E+02 energy without entropy= -0.862496010712E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 10) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.3379649E-01 (-0.4168521E-01)
number of electron 98.0000018 magnetization
augmentation part 8.8140026 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1218
0.6461 0.1735 0.1103 0.0498 0.0349 0.0260 0.0160 0.0201 0.0201
free energy = -0.869903412389E+02 energy without entropy= -0.861697960814E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 11) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1835564E-01 (-0.1242501E-01)
number of electron 98.0000020 magnetization
augmentation part 8.8150234 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1221
0.6754 0.2056 0.1236 0.0658 0.0398 0.0296 0.0255 0.0160 0.0198 0.0198
free energy = -0.869719855956E+02 energy without entropy= -0.861420892477E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 12) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.1500317E-02 (-0.1527257E-01)
number of electron 98.0000020 magnetization
augmentation part 8.7857617 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1314
0.7400 0.2994 0.1290 0.0907 0.0454 0.0361 0.0277 0.0160 0.0214 0.0198
0.0198
free energy = -0.869734859130E+02 energy without entropy= -0.860679697879E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 13) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2627883E-02 (-0.1082114E-01)
number of electron 98.0000019 magnetization
augmentation part 8.8423540 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1401
0.8362 0.3863 0.1316 0.1040 0.0522 0.0385 0.0314 0.0254 0.0160 0.0202
0.0202 0.0188
free energy = -0.869761137961E+02 energy without entropy= -0.861359366577E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 14) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.8311248E-02 (-0.9482724E-02)
number of electron 98.0000018 magnetization
augmentation part 8.7619380 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1553
1.0091 0.4712 0.1378 0.1203 0.0707 0.0455 0.0353 0.0282 0.0253 0.0160
0.0201 0.0201 0.0189
free energy = -0.869678025478E+02 energy without entropy= -0.860859650169E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 15) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.8363885E-02 (-0.5591199E-02)
number of electron 98.0000019 magnetization
augmentation part 8.8038394 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1671
1.0915 0.5168 0.2302 0.1156 0.1156 0.0625 0.0446 0.0351 0.0282 0.0242
0.0160 0.0200 0.0200 0.0188
free energy = -0.869594386632E+02 energy without entropy= -0.860850421004E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 16) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.2467956E-02 (-0.2311273E-02)
number of electron 98.0000019 magnetization
augmentation part 8.8041830 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2252
1.4732 0.8956 0.4248 0.1257 0.1257 0.0718 0.0551 0.0441 0.0350 0.0282
0.0243 0.0160 0.0200 0.0200 0.0188
free energy = -0.869619066197E+02 energy without entropy= -0.860901820547E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 17) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.5399358E-04 (-0.3332333E-02)
number of electron 98.0000019 magnetization
augmentation part 8.7846604 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2373
1.7520 0.9518 0.4341 0.1275 0.1275 0.0807 0.0650 0.0521 0.0441 0.0350
0.0281 0.0243 0.0160 0.0200 0.0200 0.0188
free energy = -0.869618526261E+02 energy without entropy= -0.860949215087E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 18) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1590514E-02 (-0.1220291E-02)
number of electron 98.0000020 magnetization
augmentation part 8.8099110 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2553
2.0560 0.9789 0.4447 0.2307 0.1220 0.1220 0.0731 0.0580 0.0476 0.0439
0.0350 0.0281 0.0243 0.0160 0.0200 0.0200 0.0188
free energy = -0.869602621117E+02 energy without entropy= -0.860829823009E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 19) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.3571388E-04 (-0.2001457E-03)
number of electron 98.0000019 magnetization
augmentation part 8.8035636 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2567
2.1699 0.9685 0.4462 0.3016 0.1239 0.1239 0.1025 0.0727 0.0575 0.0477
0.0439 0.0350 0.0281 0.0243 0.0160 0.0200 0.0200 0.0188
free energy = -0.869602978256E+02 energy without entropy= -0.860869200030E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 20) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) : 0.1217813E-03 (-0.1081361E-03)
number of electron 98.0000019 magnetization
augmentation part 8.8006896 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2640
2.2907 0.9307 0.4611 0.4611 0.1726 0.1242 0.1242 0.0740 0.0673 0.0573
0.0474 0.0439 0.0350 0.0281 0.0243 0.0160 0.0200 0.0200 0.0188
free energy = -0.869601760442E+02 energy without entropy= -0.860864929707E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 21) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.2603995E-03 (-0.1674396E-03)
number of electron 98.0000019 magnetization
augmentation part 8.7963119 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2699
2.3194 0.9265 0.5197 0.5197 0.2627 0.1498 0.1248 0.1248 0.0738 0.0653
0.0573 0.0474 0.0439 0.0350 0.0281 0.0243 0.0160 0.0200 0.0200 0.0188
free energy = -0.869599156447E+02 energy without entropy= -0.860818218781E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 22) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.2216976E-03 (-0.4701602E-04)
number of electron 98.0000019 magnetization
augmentation part 8.7951516 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2777
2.3405 0.9431 0.7348 0.5245 0.3423 0.1610 0.1249 0.1249 0.0852 0.0734
0.0652 0.0573 0.0474 0.0439 0.0350 0.0281 0.0243 0.0160 0.0200 0.0200
0.0188
free energy = -0.869601373423E+02 energy without entropy= -0.860819928201E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 23) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) : 0.1469119E-03 (-0.3056905E-04)
number of electron 98.0000019 magnetization
augmentation part 8.7961460 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2791
2.3500 0.9236 0.8437 0.5405 0.3303 0.2059 0.1707 0.1237 0.1237 0.0778
0.0736 0.0647 0.0573 0.0474 0.0439 0.0350 0.0281 0.0243 0.0160 0.0200
0.0200 0.0188
free energy = -0.869599904304E+02 energy without entropy= -0.860828315210E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 24) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.1204915E-04 (-0.1348362E-04)
number of electron 98.0000019 magnetization
augmentation part 8.7970643 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3006
2.3837 1.0710 1.0181 0.6379 0.3911 0.3911 0.1647 0.1242 0.1242 0.0884
0.0741 0.0700 0.0648 0.0573 0.0474 0.0439 0.0350 0.0281 0.0243 0.0160
0.0200 0.0200 0.0188
free energy = -0.869600024795E+02 energy without entropy= -0.860817976676E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 25) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) : 0.1933372E-04 (-0.1143539E-04)
number of electron 98.0000019 magnetization
augmentation part 8.7977264 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3004
2.4097 1.1990 1.0074 0.6608 0.4007 0.4007 0.1656 0.1243 0.1243 0.1123
0.0859 0.0736 0.0699 0.0646 0.0573 0.0474 0.0439 0.0350 0.0281 0.0160
0.0243 0.0200 0.0200 0.0188
free energy = -0.869599831458E+02 energy without entropy= -0.860831302002E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 26) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.1762425E-05 (-0.3373408E-05)
number of electron 98.0000019 magnetization
augmentation part 8.7977264 magnetization
free energy = -0.869599849082E+02 energy without entropy= -0.860832671561E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201 0.7089 0.6991
(the norm of the test charge is 1.0000)
1-112.1326 2 -79.6856 3 -41.3443 4 -41.9605 5 -41.3807
6 -42.8003 7 -41.5849 8 -42.4869 9 -43.2312 10 -46.0752
11 -41.4512 12 -41.2575 13 -41.5856 14 -42.5188 15 -40.7252
16 -41.2419 17 -41.2029 18 -41.3740 19 -40.7006 20 -41.5584
21 -42.8499 22 -41.4568 23 -41.2402 24 -41.5090 25 -41.5882
26 -41.3331 27 -41.2692 28 -41.2343 29 -75.3569 30 -74.7288
31 -74.7874 32 -74.8146 33 -61.9046 34 -60.2604 35 -62.5356
36 -59.7973 37 -61.7083 38 -62.7284 39 -62.6971 40 -62.5307
E-fermi : -5.5215 XC(G=0): -2.5026 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.6721 2.00000
2 -26.6149 2.00000
3 -26.5997 2.00000
4 -26.4485 2.00000
5 -26.3570 2.00000
6 -23.9397 2.00000
7 -20.3795 2.00000
8 -17.2979 2.00000
9 -17.0069 2.00000
10 -16.9924 2.00000
11 -16.6273 2.00000
12 -16.4076 2.00000
13 -16.1320 2.00000
14 -15.8780 2.00000
15 -14.0425 2.00000
16 -14.0055 2.00000
17 -13.9949 2.00000
18 -13.9166 2.00000
19 -11.8304 2.00000
20 -10.6115 2.00000
21 -10.2814 2.00000
22 -10.0804 2.00000
23 -9.9636 2.00000
24 -9.9096 2.00000
25 -9.7279 2.00000
26 -9.5666 2.00000
27 -9.4544 2.00000
28 -8.0060 2.00000
29 -7.8025 2.00000
30 -7.6643 2.00000
31 -7.6369 2.00000
32 -5.8819 2.02873
33 -5.7337 2.06072
34 -5.7039 2.02692
35 -5.6822 1.98193
36 -5.6594 1.91233
37 -5.6535 1.89043
38 -5.6360 1.81447
39 -5.6207 1.73564
40 -5.6115 1.68293
41 -5.6044 1.63895
42 -5.5926 1.56162
43 -5.5747 1.43283
44 -5.5685 1.38553
45 -5.5514 1.24992
46 -5.5411 1.16537
47 -5.5340 1.10516
48 -5.5280 1.05534
49 -5.5248 1.02767
50 -5.5107 0.90889
51 -5.5092 0.89613
52 -5.4975 0.79840
53 -5.4875 0.71645
54 -5.4794 0.65269
55 -5.4762 0.62714
56 -5.4728 0.60105
57 -5.4647 0.54031
58 -5.4615 0.51700
59 -5.4419 0.38177
60 -5.4266 0.28821
61 -5.4128 0.21406
62 -5.4010 0.15795
63 -5.3941 0.12813
64 -5.3857 0.09526
65 -5.3383 -0.02812
66 -5.3115 -0.05915
67 -5.2931 -0.06857
68 -5.2165 -0.05307
69 -5.1988 -0.04488
70 -5.1280 -0.01775
71 -5.0843 -0.00838
72 -3.2733 -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
-25.950 -0.042 0.058 -0.062 -0.005 8.066 0.020 -0.028
-0.042 -25.933 -0.041 -0.048 0.062 0.020 8.058 0.020
0.058 -0.041 -26.001 -0.017 0.069 -0.028 0.020 8.091
-0.062 -0.048 -0.017 -26.048 -0.029 0.030 0.023 0.009
-0.005 0.062 0.069 -0.029 -25.943 0.002 -0.030 -0.033
8.066 0.020 -0.028 0.030 0.002 2.193 -0.005 0.011
0.020 8.058 0.020 0.023 -0.030 -0.005 2.196 -0.007
-0.028 0.020 8.091 0.009 -0.033 0.011 -0.007 2.182
0.030 0.023 0.009 8.113 0.015 -0.012 -0.010 -0.003
0.002 -0.030 -0.033 0.015 8.063 0.000 0.012 0.013
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0.005 0.000 0.001 -0.002 -0.002 -0.020 -0.003 -0.006
total augmentation occupancy for first ion, spin component: 1
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0.003 2.003 0.001 -0.001 0.002 0.008 0.013 0.002 -0.005 0.008 -0.011 -0.013 0.071 -0.038 -0.021 -0.033
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0.001 0.002 0.000 0.000 2.003 0.005 0.008 0.004 0.000 0.011 -0.009 -0.010 0.074 -0.031 -0.021 -0.037
0.011 0.008 0.005 -0.004 0.005 0.029 0.016 0.013 -0.016 0.009 -0.034 -0.011 0.201 -0.058 -0.180 -0.059
0.008 0.013 0.002 -0.005 0.008 0.016 0.035 0.001 -0.015 0.021 -0.038 -0.012 0.235 -0.207 -0.052 -0.068
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0.060 0.071 0.036 -0.022 0.074 0.201 0.235 0.143 -0.055 0.275 -0.243 -0.103 2.713 -0.877 -0.724 -0.691
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0.011 0.010 0.006 -0.004 0.011 0.044 0.031 0.008 -0.036 -0.000 -0.078 -0.020 0.238 -0.178 -0.297 -0.092
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald -166.09597 -338.77073 238.58813 27.51954 -123.02504 201.50002
Hartree 1270.25322 881.36631 1675.15126 -16.90497 -48.65100 127.37104
E(xc) -348.44676 -347.08891 -348.48230 0.26302 -0.71374 0.29457
Local -2189.50650 -1589.64558 -2992.40747 20.70697 162.51083 -316.04347
n-local -12.39372 -3.92305 -4.47325 -3.03169 -3.36109 2.58299
augment 189.96877 188.91577 189.50728 0.03507 0.50033 -0.52575
Kinetic 1233.25811 1187.10825 1217.55004 -29.54054 11.18004 -16.14450
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.8549813 -9.9300773 -12.4584433 -0.9526068 -1.5596829 -0.9651115
in kB -5.1530681 -4.7139984 -5.9142623 -0.4522207 -0.7404114 -0.4581570
external PRESSURE = -5.2604430 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.770E+02 -.265E+03 0.947E+02 -.793E+02 0.269E+03 -.973E+02 0.140E+01 -.288E+01 0.180E+01 -.360E-02 0.169E-01 -.254E-02
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0.246E+02 0.574E+01 -.157E+02 -.242E+02 -.622E+01 0.158E+02 -.758E+00 0.694E+00 -.228E+00 0.764E-02 -.798E-02 -.698E-02
-.659E+02 0.153E+03 -.754E+02 0.614E+02 -.163E+03 0.729E+02 0.446E+01 0.107E+02 0.268E+01 0.258E-02 0.107E-02 0.650E-03
-.234E+02 0.149E+02 -.421E+01 0.395E+02 -.209E+02 0.895E+01 -.155E+02 0.588E+01 -.462E+01 -.844E-02 -.593E-02 0.136E-02
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0.173E+02 -.103E+02 0.794E+01 -.173E+02 0.109E+02 -.790E+01 0.599E-01 -.670E+00 -.898E-02 -.248E-02 -.227E-02 -.774E-02
0.380E+01 0.845E+01 0.615E+01 -.383E+01 -.832E+01 -.634E+01 0.655E-01 -.217E+00 0.294E+00 0.473E-03 0.348E-02 0.240E-04
-----------------------------------------------------------------------------------------------
0.567E+01 0.796E+01 0.797E+01 -.169E-13 -.320E-13 -.639E-13 -.563E+01 -.795E+01 -.790E+01 -.272E-01 -.662E-02 -.682E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.73600 7.41664 7.85737 -0.924990 0.789332 -0.771445
-9.06301 0.01449 24.70203 -0.146229 0.081301 -0.052473
3.40255 4.89257 3.56228 -0.047586 -0.101660 0.057791
2.46370 13.20777 3.74631 -0.034966 0.164918 -0.282931
1.24015 9.53540 8.73110 -0.087388 -0.015748 -0.106100
2.60313 0.55069 9.68801 -0.066667 0.252034 0.094191
7.18344 4.79504 12.49047 -0.001270 -0.000857 -0.098871
2.33736 13.99536 1.90840 -0.069306 0.435955 -1.042552
11.05304 3.72726 3.68015 -0.274492 0.198905 -0.198334
5.49471 15.47784 0.69242 -0.003982 -0.113170 0.043104
5.61952 14.39611 4.78605 -0.058267 -0.011013 -0.028510
-0.35208 15.46582 7.35329 0.094801 0.053458 0.134146
6.47655 1.61805 4.06338 0.080038 0.059076 0.030985
2.38751 13.69647 2.62142 0.094825 -0.563169 1.316039
6.43058 5.07373 1.51242 0.088764 0.190766 -0.086793
12.39222 5.83987 1.78313 -0.005469 -0.023474 0.007182
7.08733 9.25194 14.66151 0.000592 -0.012834 -0.000030
0.80977 4.99307 6.70381 0.070986 -0.103966 0.065885
6.70445 5.74318 1.28834 -0.077348 -0.106526 0.101725
7.18335 1.83324 4.21624 -0.024062 0.019553 -0.015995
9.08040 6.62208 9.18610 0.609271 -1.076001 0.443984
5.07863 14.65688 4.33171 0.004404 -0.057719 0.044062
12.73245 6.43840 1.48449 0.005954 0.023813 -0.007442
14.01758 3.02121 -0.89097 0.230915 0.141348 0.136978
2.04202 4.87033 13.93750 -0.264953 -0.193332 -0.143708
3.66553 5.51677 3.23937 0.067102 0.104244 -0.058095
5.55501 11.43755 7.65191 0.063649 -0.076569 0.034929
13.45197 9.21488 5.93691 0.082247 0.080270 -0.000154
5.83019 1.42571 0.60987 -0.092113 0.220993 -0.362081
11.94066 -12.46963 -19.43923 0.111569 0.034943 0.048647
1.00198 19.56271 40.52512 0.135175 -0.361511 0.065264
49.64548 -43.61456 28.60516 0.152972 0.100745 0.156050
2.01309 1.03715 10.54429 0.069360 0.079012 -0.101133
6.25487 2.52982 0.47756 -0.114803 -0.244081 -0.022897
3.57023 2.42900 4.56783 -0.308958 0.207177 -0.105771
8.45032 5.76304 8.67143 -0.008940 0.094214 0.223900
12.09781 3.38454 3.92452 0.597911 -0.195609 0.114912
37.21913 3.01860 -8.16026 0.055073 0.162067 0.237831
15.60884 3.82151 17.48216 -0.029929 -0.160540 0.023710
-47.05692 56.91452 -12.45285 0.026111 -0.076345 0.103999
-----------------------------------------------------------------------------------
total drift: 0.014257 0.002473 -0.006029
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -86.9599849082 eV
energy without entropy= -86.0832671561 energy(sigma->0) = -86.66774566
d Force = 0.8697550E-01[ 0.918E-01, 0.822E-01] d Energy = 0.8675785E-01 0.218E-03
d Force =-0.3332574E+01[-0.346E+01,-0.321E+01] d Ewald =-0.3331768E+01-0.806E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.346E+00 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 13.1944
eigenvalue spectrum of G is103.6272 38.1651 22.0448 10.4346 7.7943 3.7733 3.7733 2.6364 2.6364 1.0713
1.0713 0.4304 0.1432 0.1432 0.1707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.2531729E+00 (-0.7426612E+01)
number of electron 97.9999991 magnetization
augmentation part 8.7830552 magnetization
free energy = -0.867068102536E+02 energy without entropy= -0.858379700521E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 2) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.4768746E+01 (-0.1075669E+01)
number of electron 97.9999979 magnetization
augmentation part 9.1698234 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0578
0.0578
free energy = -0.914755567446E+02 energy without entropy= -0.911504660279E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 3) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.3769327E+01 (-0.4679669E+00)
number of electron 97.9999998 magnetization
augmentation part 8.5858738 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0663
0.0995 0.0332
free energy = -0.877062292890E+02 energy without entropy= -0.870250794653E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 4) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.8994687E-02 (-0.3644788E+00)
number of electron 97.9999989 magnetization
augmentation part 8.8535943 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0883
0.1960 0.0344 0.0344
free energy = -0.877152239762E+02 energy without entropy= -0.872599016398E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 5) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.7683387E+00 (-0.1354061E+00)
number of electron 97.9999993 magnetization
augmentation part 8.8276953 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0804
0.2133 0.0507 0.0289 0.0289
free energy = -0.869468852510E+02 energy without entropy= -0.861272522085E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 6) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.7396453E-01 (-0.1017130E+00)
number of electron 97.9999988 magnetization
augmentation part 8.8100227 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0905
0.2524 0.1142 0.0315 0.0315 0.0232
free energy = -0.868729207234E+02 energy without entropy= -0.861016931412E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 7) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.4062206E-01 (-0.9295130E-01)
number of electron 97.9999989 magnetization
augmentation part 8.9037535 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1339
0.4815 0.1920 0.0464 0.0324 0.0324 0.0187
free energy = -0.869135427787E+02 energy without entropy= -0.861681315836E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 8) ---------------------------------------
eigenvalue-minimisations : 234
total energy-change (2. order) :-0.1372652E+00 (-0.9835532E-01)
number of electron 97.9999997 magnetization
augmentation part 8.6080757 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1342
0.5900 0.1812 0.0593 0.0319 0.0319 0.0261 0.0187
free energy = -0.870508080023E+02 energy without entropy= -0.862127337168E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 9) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.1671322E+00 (-0.1318858E+00)
number of electron 97.9999991 magnetization
augmentation part 8.8414933 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1308
0.6378 0.1720 0.0925 0.0391 0.0324 0.0324 0.0187 0.0216
free energy = -0.868836757844E+02 energy without entropy= -0.861238478423E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 10) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.9124242E-02 (-0.6188489E-01)
number of electron 97.9999986 magnetization
augmentation part 8.7640280 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1272
0.6720 0.1508 0.1508 0.0444 0.0326 0.0326 0.0234 0.0180 0.0202
free energy = -0.868745515424E+02 energy without entropy= -0.860577996139E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 11) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.7522731E-01 (-0.3082816E-01)
number of electron 97.9999993 magnetization
augmentation part 8.8417953 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1296
0.6718 0.1971 0.1971 0.0626 0.0440 0.0322 0.0322 0.0235 0.0189 0.0164
free energy = -0.867993242370E+02 energy without entropy= -0.859404488841E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 12) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.2558892E-01 (-0.2052484E-01)
number of electron 97.9999989 magnetization
augmentation part 8.8579106 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1529
0.6138 0.6138 0.1591 0.0964 0.0458 0.0322 0.0322 0.0303 0.0227 0.0189
0.0164
free energy = -0.868249131606E+02 energy without entropy= -0.860447307106E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 13) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.5152264E-01 (-0.3458388E-01)
number of electron 97.9999992 magnetization
augmentation part 8.5493253 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1788
0.8242 0.8242 0.1520 0.1144 0.0467 0.0384 0.0317 0.0317 0.0252 0.0219
0.0189 0.0162
free energy = -0.868764357998E+02 energy without entropy= -0.860462319816E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 14) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.7416029E-01 (-0.2914468E-01)
number of electron 97.9999991 magnetization
augmentation part 8.8001752 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1883
0.9295 0.9295 0.1410 0.1410 0.0792 0.0447 0.0384 0.0317 0.0317 0.0245
0.0214 0.0190 0.0163
free energy = -0.868022755068E+02 energy without entropy= -0.859493962903E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 15) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.3485949E-02 (-0.7110147E-02)
number of electron 97.9999991 magnetization
augmentation part 8.7701862 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1994
1.0806 0.9690 0.2025 0.1605 0.1031 0.0514 0.0445 0.0362 0.0318 0.0318
0.0243 0.0213 0.0190 0.0163
free energy = -0.868057614562E+02 energy without entropy= -0.859304981561E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 16) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.2762371E-02 (-0.6119832E-02)
number of electron 97.9999991 magnetization
augmentation part 8.7642016 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2345
1.5409 0.9414 0.4103 0.1524 0.1167 0.0857 0.0460 0.0434 0.0357 0.0317
0.0317 0.0243 0.0213 0.0190 0.0163
free energy = -0.868029990856E+02 energy without entropy= -0.859183606146E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 17) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.7188404E-03 (-0.2095091E-02)
number of electron 97.9999991 magnetization
augmentation part 8.7946393 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2583
1.9168 0.9630 0.5116 0.1468 0.1468 0.1054 0.0736 0.0462 0.0427 0.0358
0.0317 0.0317 0.0243 0.0213 0.0190 0.0163
free energy = -0.868022802452E+02 energy without entropy= -0.859355410835E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 18) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.2400674E-02 (-0.1893432E-02)
number of electron 97.9999991 magnetization
augmentation part 8.8152632 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2633
2.0679 0.9687 0.5364 0.1953 0.1531 0.1204 0.0959 0.0700 0.0459 0.0430
0.0357 0.0317 0.0317 0.0243 0.0213 0.0190 0.0163
free energy = -0.867998795710E+02 energy without entropy= -0.859429230827E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 19) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.6715961E-03 (-0.7011072E-03)
number of electron 97.9999991 magnetization
augmentation part 8.8177131 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2697
2.1763 0.9708 0.5562 0.3353 0.1444 0.1444 0.1064 0.0841 0.0683 0.0459
0.0430 0.0358 0.0317 0.0317 0.0243 0.0213 0.0190 0.0163
free energy = -0.867992079749E+02 energy without entropy= -0.859409299012E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 20) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.4897451E-04 (-0.6559590E-03)
number of electron 97.9999991 magnetization
augmentation part 8.8099281 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2758
2.2533 0.9748 0.6299 0.4370 0.1547 0.1547 0.1222 0.1005 0.0770 0.0666
0.0459 0.0430 0.0357 0.0317 0.0317 0.0243 0.0213 0.0190 0.0163
free energy = -0.867991590004E+02 energy without entropy= -0.859362150203E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 21) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2453349E-03 (-0.6036700E-03)
number of electron 97.9999991 magnetization
augmentation part 8.8113956 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2710
2.2757 0.9677 0.6811 0.4457 0.1795 0.1410 0.1410 0.1047 0.0832 0.0692
0.0617 0.0459 0.0430 0.0357 0.0317 0.0317 0.0243 0.0213 0.0190 0.0163
free energy = -0.867989136655E+02 energy without entropy= -0.859352939613E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 22) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.2414007E-03 (-0.2668201E-03)
number of electron 97.9999991 magnetization
augmentation part 8.8024369 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2938
2.3465 0.9847 0.9847 0.4272 0.4272 0.1542 0.1542 0.1199 0.0996 0.0780
0.0676 0.0570 0.0459 0.0430 0.0357 0.0317 0.0317 0.0243 0.0163 0.0213
0.0190
free energy = -0.867986722648E+02 energy without entropy= -0.859371563802E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 23) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.7018721E-04 (-0.1047114E-03)
number of electron 97.9999991 magnetization
augmentation part 8.7981249 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2928
2.3680 1.0260 1.0260 0.4428 0.4428 0.1681 0.1405 0.1405 0.1140 0.1020
0.0777 0.0674 0.0562 0.0459 0.0430 0.0357 0.0317 0.0317 0.0243 0.0163
0.0213 0.0190
free energy = -0.867986020776E+02 energy without entropy= -0.859366251783E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 24) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.6077694E-04 (-0.3268703E-04)
number of electron 97.9999991 magnetization
augmentation part 8.7979675 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3055
2.3867 1.0805 1.0805 0.4907 0.4907 0.4141 0.1545 0.1545 0.1193 0.1010
0.0842 0.0772 0.0674 0.0563 0.0459 0.0430 0.0357 0.0317 0.0317 0.0243
0.0163 0.0213 0.0190
free energy = -0.867986628546E+02 energy without entropy= -0.859344665484E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 25) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.8429525E-04 (-0.3160586E-04)
number of electron 97.9999991 magnetization
augmentation part 8.7955636 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3044
2.3919 1.1084 1.1084 0.6476 0.4427 0.4427 0.1545 0.1545 0.1202 0.1017
0.0955 0.0776 0.0163 0.0190 0.0213 0.0243 0.0317 0.0317 0.0357 0.0430
0.0459 0.0681 0.0668 0.0563
free energy = -0.867987471498E+02 energy without entropy= -0.859325097808E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 26) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) : 0.5980600E-04 (-0.1421820E-04)
number of electron 97.9999991 magnetization
augmentation part 8.7949414 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3079
2.3934 1.2395 1.0031 0.6923 0.4644 0.4644 0.2833 0.1547 0.1547 0.1190
0.1012 0.0912 0.0777 0.0163 0.0190 0.0213 0.0243 0.0317 0.0317 0.0357
0.0430 0.0459 0.0674 0.0661 0.0563
free energy = -0.867986873438E+02 energy without entropy= -0.859333291272E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 27) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.2092245E-05 (-0.5224282E-05)
number of electron 97.9999991 magnetization
augmentation part 8.7949414 magnetization
free energy = -0.867986894361E+02 energy without entropy= -0.859346259322E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201 0.7089 0.6991
(the norm of the test charge is 1.0000)
1-112.1222 2 -79.6930 3 -41.3244 4 -41.9342 5 -41.3938
6 -42.8713 7 -41.5960 8 -42.5845 9 -43.2188 10 -45.9877
11 -41.4248 12 -41.2745 13 -41.6010 14 -42.6242 15 -40.7302
16 -41.2605 17 -41.2139 18 -41.3855 19 -40.7055 20 -41.5744
21 -42.9003 22 -41.4304 23 -41.2593 24 -41.5156 25 -41.5885
26 -41.3110 27 -41.2850 28 -41.2522 29 -75.3030 30 -74.7443
31 -74.7970 32 -74.8064 33 -61.9175 34 -60.1718 35 -62.5481
36 -59.8586 37 -61.7245 38 -62.7396 39 -62.7054 40 -62.5374
E-fermi : -5.5284 XC(G=0): -2.5005 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.6636 2.00000
2 -26.6081 2.00000
3 -26.5905 2.00000
4 -26.4425 2.00000
5 -26.3541 2.00000
6 -23.9332 2.00000
7 -20.3861 2.00000
8 -17.2879 2.00000
9 -17.0163 2.00000
10 -17.0013 2.00000
11 -16.5554 2.00000
12 -16.4519 2.00000
13 -16.1316 2.00000
14 -15.9338 2.00000
15 -14.0507 2.00000
16 -14.0170 2.00000
17 -14.0022 2.00000
18 -13.9123 2.00000
19 -11.8318 2.00000
20 -10.6127 2.00000
21 -10.1810 2.00000
22 -10.0660 2.00000
23 -9.9784 2.00000
24 -9.8951 2.00000
25 -9.7056 2.00000
26 -9.5646 2.00000
27 -9.4468 2.00000
28 -8.0827 2.00000
29 -7.8131 2.00000
30 -7.6550 2.00000
31 -7.5968 2.00000
32 -5.8802 2.03210
33 -5.7391 2.05966
34 -5.7066 2.01966
35 -5.6903 1.98487
36 -5.6693 1.92283
37 -5.6618 1.89563
38 -5.6423 1.81200
39 -5.6293 1.74534
40 -5.6219 1.70335
41 -5.6130 1.64976
42 -5.6010 1.57196
43 -5.5831 1.44431
44 -5.5760 1.39074
45 -5.5613 1.27417
46 -5.5495 1.17764
47 -5.5405 1.10258
48 -5.5341 1.04824
49 -5.5323 1.03297
50 -5.5170 0.90419
51 -5.5134 0.87353
52 -5.5028 0.78552
53 -5.4927 0.70357
54 -5.4858 0.64824
55 -5.4833 0.62919
56 -5.4748 0.56411
57 -5.4697 0.52621
58 -5.4638 0.48349
59 -5.4470 0.37043
60 -5.4375 0.31194
61 -5.4206 0.21873
62 -5.4100 0.16735
63 -5.4010 0.12842
64 -5.3929 0.09666
65 -5.3463 -0.02630
66 -5.3311 -0.04733
67 -5.3091 -0.06490
68 -5.2377 -0.05934
69 -5.2254 -0.05395
70 -5.1517 -0.02288
71 -5.0613 -0.00468
72 -3.2206 -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
-25.940 -0.041 0.054 -0.058 -0.005 8.061 0.020 -0.025
-0.041 -25.928 -0.039 -0.044 0.057 0.020 8.055 0.018
0.054 -0.039 -25.994 -0.017 0.065 -0.025 0.018 8.087
-0.058 -0.044 -0.017 -26.037 -0.028 0.028 0.021 0.009
-0.005 0.057 0.065 -0.028 -25.934 0.002 -0.027 -0.031
8.061 0.020 -0.025 0.028 0.002 2.195 -0.005 0.010
0.020 8.055 0.018 0.021 -0.027 -0.005 2.197 -0.006
-0.025 0.018 8.087 0.009 -0.031 0.010 -0.006 2.184
0.028 0.021 0.009 8.108 0.014 -0.011 -0.009 -0.003
0.002 -0.027 -0.031 0.014 8.058 0.000 0.011 0.012
-0.003 -0.003 -0.002 0.001 -0.003 0.008 0.011 0.005
0.010 0.012 0.005 0.003 0.011 -0.015 -0.020 -0.009
-0.000 -0.001 -0.002 -0.000 -0.004 0.008 0.009 0.007
-0.000 0.004 -0.001 -0.000 -0.000 -0.002 -0.012 0.006
0.004 -0.000 0.000 -0.001 -0.001 -0.012 -0.002 -0.004
-0.001 -0.001 -0.003 0.000 -0.005 0.014 0.014 0.011
0.000 0.006 -0.001 -0.001 -0.000 -0.003 -0.020 0.011
0.006 0.000 0.000 -0.001 -0.001 -0.020 -0.003 -0.006
total augmentation occupancy for first ion, spin component: 1
2.003 0.003 0.001 -0.001 0.001 0.012 0.009 0.005 -0.004 0.005 -0.009 -0.010 0.056 -0.021 -0.029 -0.024
0.003 2.003 0.001 -0.001 0.002 0.009 0.013 0.002 -0.005 0.008 -0.011 -0.012 0.065 -0.039 -0.021 -0.030
0.001 0.001 2.002 0.000 0.000 0.005 0.002 0.007 0.000 0.004 -0.004 -0.005 0.038 -0.018 -0.012 -0.019
-0.001 -0.001 0.000 2.002 0.000 -0.004 -0.005 0.001 0.007 0.001 0.003 -0.000 -0.022 0.012 0.010 0.010
0.001 0.002 0.000 0.000 2.003 0.005 0.008 0.004 0.001 0.012 -0.008 -0.010 0.076 -0.028 -0.024 -0.038
0.012 0.009 0.005 -0.004 0.005 0.030 0.016 0.013 -0.017 0.008 -0.034 -0.012 0.204 -0.062 -0.189 -0.061
0.009 0.013 0.002 -0.005 0.008 0.016 0.035 0.000 -0.016 0.020 -0.038 -0.012 0.233 -0.211 -0.056 -0.068
0.005 0.002 0.007 0.001 0.004 0.013 0.000 0.018 0.005 0.017 -0.018 -0.004 0.145 0.065 -0.054 -0.034
-0.004 -0.005 0.000 0.007 0.001 -0.017 -0.016 0.005 0.022 0.009 0.033 0.008 -0.057 0.129 0.134 0.027
0.005 0.008 0.004 0.001 0.012 0.008 0.020 0.017 0.009 0.040 -0.034 -0.007 0.273 -0.044 0.045 -0.065
-0.009 -0.011 -0.004 0.003 -0.008 -0.034 -0.038 -0.018 0.033 -0.034 2.003 0.017 -0.248 0.110 0.115 0.169
-0.010 -0.012 -0.005 -0.000 -0.010 -0.012 -0.012 -0.004 0.008 -0.007 0.017 0.007 -0.105 0.063 0.059 0.035
0.056 0.065 0.038 -0.022 0.076 0.204 0.233 0.145 -0.057 0.273 -0.248 -0.105 2.719 -0.861 -0.726 -0.698
-0.021 -0.039 -0.018 0.012 -0.028 -0.062 -0.211 0.065 0.129 -0.044 0.110 0.063 -0.861 1.523 0.272 0.281
-0.029 -0.021 -0.012 0.010 -0.024 -0.189 -0.056 -0.054 0.134 0.045 0.115 0.059 -0.726 0.272 1.427 0.248
-0.024 -0.030 -0.019 0.010 -0.038 -0.061 -0.068 -0.034 0.027 -0.065 0.169 0.035 -0.698 0.281 0.248 0.216
0.010 0.018 0.011 -0.004 0.013 0.035 0.052 -0.005 -0.040 0.010 -0.082 -0.023 0.282 -0.344 -0.199 -0.107
0.013 0.010 0.004 -0.003 0.013 0.048 0.034 0.007 -0.040 -0.002 -0.080 -0.021 0.249 -0.199 -0.323 -0.098
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald -161.57766 -334.47240 230.58558 26.82949 -122.16059 201.63433
Hartree 1276.46190 882.20847 1668.06934 -15.87885 -46.13623 128.47196
E(xc) -348.51132 -347.15011 -348.56806 0.25219 -0.71682 0.30322
Local -2201.17745 -1593.39137 -2977.67917 20.31310 158.42806 -317.77931
n-local -12.13542 -3.78356 -4.70572 -2.72436 -2.98639 2.56895
augment 189.95766 188.85503 189.53825 -0.00087 0.47063 -0.51585
Kinetic 1233.99423 1186.09336 1218.88434 -29.58822 11.30546 -15.66046
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.8801939 -9.5327142 -11.7675806 -0.7975207 -1.7958695 -0.9771742
in kB -5.1650371 -4.5253625 -5.5862966 -0.3785984 -0.8525337 -0.4638834
external PRESSURE = -5.0922320 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.793E+02 -.266E+03 0.947E+02 -.821E+02 0.269E+03 -.977E+02 0.184E+01 -.274E+01 0.214E+01 -.490E-01 0.928E-01 0.121E-02
-.223E+02 0.481E+02 0.162E+01 0.230E+02 -.483E+02 -.132E+01 -.782E+00 0.264E+00 -.398E+00 -.407E-02 -.323E-01 0.370E-01
0.906E+01 0.217E+01 -.783E+01 -.108E+02 -.635E+01 0.999E+01 0.176E+01 0.414E+01 -.214E+01 0.304E-02 0.696E-02 -.356E-02
0.399E+01 0.132E+02 -.103E+02 -.399E+01 -.133E+02 0.107E+02 -.273E-01 0.262E+00 -.617E+00 0.156E-02 -.584E-02 0.283E-02
0.262E+01 -.290E+01 -.156E+01 -.272E+01 0.287E+01 0.144E+01 -.242E-02 0.521E-02 -.122E-01 0.632E-02 0.309E-02 0.302E-02
-.112E+02 0.221E+02 0.293E+02 0.141E+02 -.241E+02 -.333E+02 -.284E+01 0.223E+01 0.399E+01 0.220E-01 -.864E-02 0.433E-02
-.337E+01 -.662E+01 -.266E+01 0.336E+01 0.660E+01 0.258E+01 0.107E-01 0.305E-01 -.150E-01 -.432E-02 -.530E-02 0.114E-02
0.837E+01 0.120E+01 0.206E+02 -.899E+01 0.148E+01 -.265E+02 0.467E+00 -.194E+01 0.427E+01 -.349E-03 0.463E-02 -.203E-01
0.328E+02 -.108E+02 0.101E+02 -.381E+02 0.126E+02 -.114E+02 0.505E+01 -.163E+01 0.116E+01 0.582E-02 -.266E-02 -.269E-02
0.186E+02 0.782E+02 -.105E+02 -.211E+02 -.852E+02 0.109E+02 0.262E+01 0.705E+01 -.352E+00 -.110E-02 0.503E-02 -.206E-01
-.162E+02 0.201E+02 -.137E+02 0.196E+02 -.219E+02 0.167E+02 -.357E+01 0.176E+01 -.305E+01 0.859E-02 -.510E-02 0.696E-02
0.422E+01 0.705E+01 0.189E+01 -.415E+01 -.699E+01 -.176E+01 0.332E-01 -.857E-02 0.120E-01 0.218E-03 -.454E-02 -.452E-03
0.100E+02 0.104E+02 0.249E+01 -.148E+02 -.118E+02 -.355E+01 0.472E+01 0.147E+01 0.106E+01 0.568E-02 -.354E-02 -.356E-02
0.410E+01 0.145E+02 -.904E+01 -.355E+01 -.170E+02 0.146E+02 -.385E+00 0.172E+01 -.370E+01 -.161E-03 0.261E-02 -.179E-01
0.310E+01 0.141E+01 -.613E+01 -.486E+01 -.575E+01 0.750E+01 0.181E+01 0.445E+01 -.143E+01 0.163E-02 -.868E-03 -.303E-02
0.970E+01 0.721E+01 -.294E+01 -.120E+02 -.113E+02 0.498E+01 0.228E+01 0.404E+01 -.200E+01 -.202E-02 -.151E-02 -.123E-02
-.108E+01 -.367E+01 -.458E+00 0.108E+01 0.365E+01 0.448E+00 0.349E-02 0.467E-02 0.105E-01 0.171E-03 0.268E-02 -.136E-02
0.324E+01 -.623E+01 0.104E+00 -.319E+01 0.612E+01 -.364E-01 0.215E-01 -.128E-01 -.250E-01 0.127E-02 0.505E-02 -.403E-03
-.108E+02 -.306E+02 0.735E+01 0.125E+02 0.350E+02 -.882E+01 -.181E+01 -.436E+01 0.155E+01 0.140E-02 0.258E-03 -.179E-02
-.275E+02 -.260E+00 -.322E+01 0.323E+02 0.176E+01 0.428E+01 -.471E+01 -.143E+01 -.105E+01 0.409E-02 -.365E-02 -.418E-02
-.509E+02 -.172E+02 -.475E+02 0.538E+02 0.185E+02 0.499E+02 -.222E+01 -.252E+01 -.200E+01 -.309E-02 0.627E-02 0.123E-02
0.134E+02 0.711E+01 0.927E+01 -.170E+02 -.547E+01 -.121E+02 0.357E+01 -.172E+01 0.297E+01 0.109E-01 -.330E-02 0.341E-02
-.853E+01 -.241E+02 0.118E+02 0.109E+02 0.282E+02 -.139E+02 -.231E+01 -.405E+01 0.205E+01 -.223E-02 -.705E-03 -.901E-03
0.453E+01 0.142E+01 -.713E+00 -.432E+01 -.129E+01 0.755E+00 0.166E-01 0.853E-02 0.542E-01 -.320E-03 -.220E-02 0.591E-02
0.305E+01 -.990E+01 -.842E+00 -.328E+01 0.971E+01 0.704E+00 -.306E-01 -.635E-02 0.210E-01 0.215E-02 -.400E-02 -.242E-03
-.440E+01 -.297E+02 0.957E+01 0.617E+01 0.339E+02 -.118E+02 -.174E+01 -.417E+01 0.217E+01 0.304E-02 0.534E-02 -.294E-02
0.308E+01 0.294E+00 0.111E+01 -.303E+01 -.300E+00 -.105E+01 0.194E-01 -.574E-01 -.228E-01 0.173E-02 0.312E-02 0.679E-02
-.161E+01 -.321E+01 -.387E+00 0.172E+01 0.327E+01 0.430E+00 -.973E-02 0.112E-01 -.144E-01 -.893E-03 0.228E-02 -.172E-02
0.876E+00 0.138E+03 -.508E+02 -.268E+01 -.143E+03 0.531E+02 0.146E+01 0.459E+01 -.247E+01 -.224E-01 -.358E-02 -.101E+00
0.587E+00 0.189E+02 -.102E+02 -.780E+00 -.189E+02 0.101E+02 0.360E+00 0.106E+00 0.138E+00 -.224E-01 -.145E-01 0.297E-01
0.130E+02 -.384E+02 -.195E+01 -.134E+02 0.389E+02 0.199E+01 0.479E+00 -.831E+00 -.145E-01 0.334E-01 0.109E-01 0.196E-01
0.474E+02 0.278E+02 0.656E+02 -.484E+02 -.275E+02 -.678E+02 0.107E+01 -.151E+00 0.232E+01 0.224E-01 -.203E-01 -.345E-01
0.387E+02 0.174E+02 -.149E+02 -.480E+02 -.115E+02 0.285E+02 0.921E+01 -.577E+01 -.137E+02 0.624E-01 -.247E-01 0.303E-01
-.957E+02 -.176E+03 0.152E+02 0.106E+03 0.201E+03 -.180E+02 -.988E+01 -.251E+02 0.273E+01 -.214E-01 -.337E-01 -.502E-01
0.241E+02 0.616E+01 -.159E+02 -.236E+02 -.668E+01 0.161E+02 -.948E+00 0.759E+00 -.327E+00 0.173E-01 0.188E-02 0.129E-04
-.678E+02 0.153E+03 -.753E+02 0.638E+02 -.164E+03 0.729E+02 0.409E+01 0.113E+02 0.263E+01 -.156E-01 0.116E-01 0.197E-02
-.240E+02 0.148E+02 -.364E+01 0.400E+02 -.207E+02 0.829E+01 -.155E+02 0.581E+01 -.452E+01 -.140E-01 -.114E-02 -.198E-01
-.953E+01 0.237E+02 0.284E+01 0.950E+01 -.239E+02 -.314E+01 0.912E-01 0.353E+00 0.521E+00 -.413E-02 -.214E-01 0.203E-01
0.187E+02 -.106E+02 0.819E+01 -.189E+02 0.111E+02 -.824E+01 0.324E+00 -.721E+00 0.174E+00 -.227E-01 0.258E-02 -.268E-01
0.385E+01 0.854E+01 0.622E+01 -.387E+01 -.842E+01 -.638E+01 0.627E-01 -.190E+00 0.262E+00 -.165E-01 -.215E-02 -.109E-01
-----------------------------------------------------------------------------------------------
0.543E+01 0.708E+01 0.777E+01 0.888E-13 -.675E-13 0.533E-13 -.543E+01 -.704E+01 -.762E+01 0.831E-02 -.387E-01 -.154E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.73600 7.41664 7.85737 -1.009336 0.836489 -0.858247
-9.05976 0.00595 24.67535 -0.137513 0.077121 -0.064662
3.40287 4.89010 3.56254 -0.019547 -0.031631 0.020888
2.46329 13.20352 3.76172 -0.020755 0.119221 -0.195588
1.22485 9.53237 8.71566 -0.105203 -0.018033 -0.122027
2.60128 0.53983 9.68381 0.010987 0.178450 -0.013498
7.18399 4.79590 12.49954 -0.002754 -0.002416 -0.093396
2.32472 13.99312 1.91834 -0.155037 0.741157 -1.672387
11.00917 3.73474 3.67527 -0.227833 0.174111 -0.171680
5.49729 15.48692 0.68660 0.080305 0.114904 0.033591
5.62215 14.39527 4.78710 -0.113320 0.015850 -0.074685
-0.36771 15.47352 7.35760 0.096555 0.054149 0.142587
6.47613 1.61305 4.05878 -0.053987 0.017158 0.000071
2.39350 13.68504 2.59534 0.166492 -0.820438 1.860304
6.42994 5.07124 1.51277 0.058621 0.115506 -0.062932
12.39281 5.83777 1.78392 -0.040978 -0.085756 0.039073
7.08722 9.25277 14.66379 0.000707 -0.013065 -0.000010
0.82331 4.98055 6.67161 0.073532 -0.113395 0.042336
6.70387 5.73690 1.28632 -0.046433 -0.027409 0.078921
7.17677 1.82873 4.21703 0.112258 0.062527 0.013757
9.04788 6.67353 9.16044 0.641125 -1.207527 0.493634
5.08158 14.66024 4.33107 0.058556 -0.087242 0.090827
12.73157 6.43412 1.48486 0.041689 0.084578 -0.038215
14.02142 3.01955 -0.87635 0.225732 0.139062 0.102403
2.05306 4.87811 13.95042 -0.263165 -0.194278 -0.116071
3.66538 5.51690 3.23852 0.041885 0.038282 -0.022325
5.55465 11.46982 7.66080 0.062605 -0.060136 0.040021
13.47764 9.20840 5.96922 0.100196 0.073348 0.027246
5.84550 1.43768 0.62725 -0.366892 -0.570223 -0.242583
12.02949 -12.44908 -19.46606 0.143891 0.046052 0.048861
0.93450 19.57187 40.50875 0.104681 -0.357925 0.045474
49.64906 -43.61696 28.60764 0.112695 0.094311 0.097686
2.00616 1.00678 10.53908 -0.014129 0.132602 -0.003222
6.25759 2.53728 0.47910 0.112006 0.316961 -0.075335
3.54043 2.42282 4.55906 -0.389907 0.239202 -0.150077
8.45425 5.75755 8.65797 0.058772 0.192560 0.267705
12.05591 3.39196 3.92111 0.506820 -0.173467 0.104893
37.22147 3.00139 -8.14354 0.053852 0.145677 0.237903
15.65534 3.81936 17.52714 0.077970 -0.178515 0.096446
-47.05845 56.92170 -12.46242 0.024857 -0.067820 0.092315
-----------------------------------------------------------------------------------
total drift: 0.010804 0.005847 -0.011198
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -86.7986894361 eV
energy without entropy= -85.9346259322 energy(sigma->0) = -86.51066827
d Force =-0.1617365E+00[-0.167E+00,-0.157E+00] d Energy =-0.1612955E+00-0.441E-03
d Force =-0.8173785E+00[-0.107E+01,-0.563E+00] d Ewald =-0.8141333E+00-0.325E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.577E+00 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 15.9115
eigenvalue spectrum of G is 98.1838 73.6362 30.8741 8.6695 8.6695 6.5462 4.0145 2.6103 2.6103 0.9790
0.6209 0.5604 0.1545 0.2428 0.3003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.6920077E-03 (-0.6218865E+00)
number of electron 97.9999972 magnetization
augmentation part 8.8190401 magnetization
free energy = -0.867993793515E+02 energy without entropy= -0.859590414489E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 2) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.2704779E+01 (-0.3447441E+00)
number of electron 97.9999993 magnetization
augmentation part 7.9096836 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0379
0.0379
free energy = -0.895041584036E+02 energy without entropy= -0.889013371120E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 3) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1437830E+01 (-0.4775385E+00)
number of electron 97.9999960 magnetization
augmentation part 9.2064139 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0444
0.0550 0.0338
free energy = -0.880663285490E+02 energy without entropy= -0.876024821653E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 4) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1178680E+01 (-0.1623936E+00)
number of electron 97.9999965 magnetization
augmentation part 8.8198330 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0358
0.0550 0.0352 0.0171
free energy = -0.868876489915E+02 energy without entropy= -0.861109858873E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 5) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.1212667E+00 (-0.8564365E-01)
number of electron 97.9999977 magnetization
augmentation part 8.8015914 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0422
0.0619 0.0619 0.0286 0.0163
free energy = -0.867663822812E+02 energy without entropy= -0.858865265865E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 6) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.6339268E-01 (-0.2758606E-01)
number of electron 97.9999968 magnetization
augmentation part 8.7896975 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0510
0.0960 0.0854 0.0347 0.0233 0.0155
free energy = -0.868297749635E+02 energy without entropy= -0.860531862474E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 7) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3766675E-01 (-0.4745652E-01)
number of electron 97.9999969 magnetization
augmentation part 8.7870334 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0765
0.2819 0.0673 0.0471 0.0285 0.0191 0.0154
free energy = -0.868674417120E+02 energy without entropy= -0.860725784174E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 8) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.1127147E-02 (-0.5235288E-01)
number of electron 97.9999977 magnetization
augmentation part 8.7595991 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0969
0.4617 0.0697 0.0547 0.0357 0.0230 0.0150 0.0180
free energy = -0.868663145651E+02 energy without entropy= -0.860124405254E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 9) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.5140512E-01 (-0.3259463E-01)
number of electron 97.9999971 magnetization
augmentation part 8.8254358 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1073
0.5858 0.0862 0.0575 0.0452 0.0298 0.0212 0.0150 0.0177
free energy = -0.868149094501E+02 energy without entropy= -0.859605123037E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 10) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.6433723E-02 (-0.1539144E-01)
number of electron 97.9999973 magnetization
augmentation part 8.8100739 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1094
0.6434 0.1148 0.0555 0.0555 0.0347 0.0277 0.0202 0.0150 0.0177
free energy = -0.868084757266E+02 energy without entropy= -0.859709567609E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 11) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.9087075E-02 (-0.7636105E-02)
number of electron 97.9999973 magnetization
augmentation part 8.7790102 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1150
0.6752 0.1852 0.0659 0.0659 0.0467 0.0326 0.0257 0.0201 0.0150 0.0177
free energy = -0.867993886519E+02 energy without entropy= -0.859427949316E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 12) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.4189882E-02 (-0.4540016E-02)
number of electron 97.9999973 magnetization
augmentation part 8.8016703 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1300
0.6831 0.3949 0.0909 0.0601 0.0541 0.0384 0.0306 0.0251 0.0150 0.0200
0.0177
free energy = -0.868035785342E+02 energy without entropy= -0.859534949189E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 13) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.4261903E-02 (-0.3573418E-02)
number of electron 97.9999974 magnetization
augmentation part 8.7827978 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1445
0.7084 0.6282 0.1011 0.0593 0.0593 0.0429 0.0320 0.0150 0.0265 0.0177
0.0200 0.0236
free energy = -0.868078404369E+02 energy without entropy= -0.859431394123E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 14) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.4002351E-02 (-0.4720782E-02)
number of electron 97.9999972 magnetization
augmentation part 8.8090040 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1598
0.9335 0.6868 0.1122 0.0675 0.0623 0.0488 0.0380 0.0308 0.0254 0.0150
0.0177 0.0201 0.0196
free energy = -0.868038380855E+02 energy without entropy= -0.859729954462E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 15) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.4985304E-02 (-0.2936977E-02)
number of electron 97.9999973 magnetization
augmentation part 8.8007417 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1770
1.1709 0.7180 0.1601 0.0979 0.0600 0.0600 0.0467 0.0363 0.0305 0.0252
0.0150 0.0177 0.0201 0.0192
free energy = -0.867988527815E+02 energy without entropy= -0.859393753594E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 16) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.8860977E-04 (-0.6876217E-03)
number of electron 97.9999972 magnetization
augmentation part 8.8015896 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1873
1.2625 0.7552 0.2609 0.1165 0.0858 0.0598 0.0598 0.0458 0.0362 0.0303
0.0253 0.0150 0.0177 0.0201 0.0192
free energy = -0.867987641717E+02 energy without entropy= -0.859448525768E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 17) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.2484337E-03 (-0.1599910E-03)
number of electron 97.9999973 magnetization
augmentation part 8.7972099 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2283
1.5306 0.9307 0.5434 0.1486 0.0993 0.0718 0.0592 0.0592 0.0457 0.0362
0.0304 0.0253 0.0150 0.0177 0.0201 0.0192
free energy = -0.867990126054E+02 energy without entropy= -0.859445672961E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 18) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) : 0.5803527E-04 (-0.1171975E-03)
number of electron 97.9999973 magnetization
augmentation part 8.7957592 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2393
1.7146 0.9850 0.5895 0.1663 0.1171 0.0984 0.0685 0.0594 0.0594 0.0457
0.0362 0.0304 0.0253 0.0150 0.0177 0.0201 0.0192
free energy = -0.867989545701E+02 energy without entropy= -0.859417490780E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 19) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1511876E-03 (-0.6833172E-04)
number of electron 97.9999973 magnetization
augmentation part 8.7956704 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2480
1.8718 1.0047 0.6132 0.2549 0.1422 0.1014 0.0794 0.0680 0.0592 0.0592
0.0457 0.0362 0.0304 0.0253 0.0150 0.0177 0.0201 0.0192
free energy = -0.867988033825E+02 energy without entropy= -0.859417869887E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 20) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) : 0.5891263E-05 (-0.2526442E-04)
number of electron 97.9999973 magnetization
augmentation part 8.7951450 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2684
2.1230 0.9988 0.6646 0.4635 0.1580 0.1255 0.0989 0.0734 0.0659 0.0593
0.0593 0.0457 0.0362 0.0304 0.0253 0.0150 0.0177 0.0201 0.0192
free energy = -0.867987974913E+02 energy without entropy= -0.859436405121E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 21) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.4957737E-05 (-0.1131798E-04)
number of electron 97.9999973 magnetization
augmentation part 8.7960338 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2655
2.1670 0.9655 0.6982 0.4917 0.1712 0.1446 0.1075 0.0993 0.0722 0.0656
0.0592 0.0592 0.0457 0.0362 0.0304 0.0253 0.0150 0.0177 0.0201 0.0192
free energy = -0.867988024490E+02 energy without entropy= -0.859420255172E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 22) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.2512657E-05 (-0.7254662E-05)
number of electron 97.9999973 magnetization
augmentation part 8.7960338 magnetization
free energy = -0.867988049617E+02 energy without entropy= -0.859430644376E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201 0.7089 0.6991
(the norm of the test charge is 1.0000)
1-112.1230 2 -79.6926 3 -41.2890 4 -41.9537 5 -41.3957
6 -42.8317 7 -41.5934 8 -42.6674 9 -43.0642 10 -46.0121
11 -41.4187 12 -41.2748 13 -41.5835 14 -42.7148 15 -40.7583
16 -41.2659 17 -41.2126 18 -41.3846 19 -40.7339 20 -41.5559
21 -42.8607 22 -41.4244 23 -41.2648 24 -41.5149 25 -41.5903
26 -41.2766 27 -41.2895 28 -41.2528 29 -75.3070 30 -74.7452
31 -74.7966 32 -74.8055 33 -61.9227 34 -60.1749 35 -62.5483
36 -59.8678 37 -61.7505 38 -62.7397 39 -62.7051 40 -62.5349
E-fermi : -5.5274 XC(G=0): -2.5006 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.6614 2.00000
2 -26.6076 2.00000
3 -26.5914 2.00000
4 -26.4427 2.00000
5 -26.3550 2.00000
6 -23.9420 2.00000
7 -20.3854 2.00000
8 -17.2920 2.00000
9 -17.0156 2.00000
10 -16.9997 2.00000
11 -16.5720 2.00000
12 -16.4220 2.00000
13 -16.0304 2.00000
14 -15.9077 2.00000
15 -14.0491 2.00000
16 -14.0145 2.00000
17 -14.0012 2.00000
18 -13.9147 2.00000
19 -11.8962 2.00000
20 -10.6038 2.00000
21 -10.1778 2.00000
22 -10.0391 2.00000
23 -9.9824 2.00000
24 -9.8868 2.00000
25 -9.7100 2.00000
26 -9.5789 2.00000
27 -9.4562 2.00000
28 -8.0842 2.00000
29 -7.8140 2.00000
30 -7.6537 2.00000
31 -7.5979 2.00000
32 -5.8838 2.03025
33 -5.7377 2.05934
34 -5.7068 2.02180
35 -5.6907 1.98828
36 -5.6697 1.92765
37 -5.6613 1.89749
38 -5.6425 1.81746
39 -5.6283 1.74501
40 -5.6217 1.70831
41 -5.6120 1.64985
42 -5.6008 1.57750
43 -5.5832 1.45276
44 -5.5752 1.39211
45 -5.5612 1.28150
46 -5.5485 1.17747
47 -5.5397 1.10383
48 -5.5337 1.05387
49 -5.5317 1.03633
50 -5.5162 0.90588
51 -5.5118 0.86876
52 -5.5014 0.78191
53 -5.4918 0.70439
54 -5.4848 0.64885
55 -5.4823 0.62941
56 -5.4733 0.56037
57 -5.4681 0.52228
58 -5.4599 0.46316
59 -5.4460 0.37062
60 -5.4360 0.30915
61 -5.4191 0.21581
62 -5.4084 0.16435
63 -5.3999 0.12799
64 -5.3904 0.09088
65 -5.3448 -0.02707
66 -5.3282 -0.04941
67 -5.3033 -0.06708
68 -5.2350 -0.05864
69 -5.2243 -0.05391
70 -5.1506 -0.02285
71 -5.0698 -0.00566
72 -3.2220 -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
-25.940 -0.041 0.054 -0.058 -0.005 8.061 0.020 -0.025
-0.041 -25.928 -0.039 -0.044 0.057 0.020 8.055 0.018
0.054 -0.039 -25.994 -0.017 0.066 -0.025 0.018 8.087
-0.058 -0.044 -0.017 -26.038 -0.028 0.028 0.021 0.008
-0.005 0.057 0.066 -0.028 -25.934 0.002 -0.027 -0.032
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0.020 8.055 0.018 0.021 -0.027 -0.005 2.197 -0.006
-0.025 0.018 8.087 0.008 -0.032 0.010 -0.006 2.184
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0.006 0.000 0.000 -0.001 -0.001 -0.020 -0.003 -0.006
total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald -161.96954 -334.83766 230.18381 28.28062 -121.93532 201.39459
Hartree 1276.29406 882.00457 1667.54901 -15.33204 -45.33718 128.68055
E(xc) -348.45034 -347.09341 -348.50489 0.25640 -0.71726 0.30312
Local -2200.83813 -1592.63146 -2976.62448 18.22211 157.22617 -317.68411
n-local -11.99811 -3.69986 -4.67024 -2.76192 -2.89716 2.61009
augment 189.98072 188.87793 189.55635 -0.01319 0.45698 -0.51096
Kinetic 1233.41529 1185.77275 1218.62708 -29.35689 11.21432 -15.87201
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.4581854 -9.4992781 -11.7755053 -0.7049116 -1.9894467 -1.0787196
in kB -5.4394207 -4.5094898 -5.5900586 -0.3346351 -0.9444286 -0.5120889
external PRESSURE = -5.1796564 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.785E+02 -.266E+03 0.942E+02 -.814E+02 0.269E+03 -.972E+02 0.187E+01 -.279E+01 0.217E+01 0.411E-01 -.404E-01 0.285E-01
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0.183E+02 -.104E+02 0.809E+01 -.185E+02 0.110E+02 -.809E+01 0.243E+00 -.717E+00 0.700E-01 -.161E-01 -.343E-03 -.855E-02
0.386E+01 0.857E+01 0.620E+01 -.389E+01 -.844E+01 -.637E+01 0.628E-01 -.182E+00 0.253E+00 0.143E-03 -.978E-02 0.546E-02
-----------------------------------------------------------------------------------------------
0.544E+01 0.695E+01 0.785E+01 -.702E-13 0.146E-12 0.568E-13 -.550E+01 -.690E+01 -.787E+01 0.826E-01 -.487E-01 0.102E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.73600 7.41664 7.85737 -0.981012 0.806963 -0.829212
-9.06444 0.00109 24.66582 -0.137037 0.072749 -0.069994
3.40223 4.88698 3.56419 0.042175 0.114546 -0.054660
2.45963 13.21095 3.76016 -0.016145 0.105270 -0.175080
1.21556 9.53085 8.70577 -0.115090 -0.019145 -0.131193
2.60322 0.54157 9.68073 -0.045594 0.218352 0.067113
7.18469 4.79676 12.49857 -0.002680 -0.002176 -0.094869
2.32266 13.98960 1.92550 -0.199501 0.891934 -1.953446
10.99576 3.74007 3.66763 0.181979 0.038278 -0.076119
5.49876 15.49072 0.68461 0.043073 0.010074 0.042866
5.62246 14.39433 4.78762 -0.132178 0.025190 -0.090409
-0.37013 15.47635 7.36023 0.095444 0.054874 0.143915
6.47452 1.61209 4.05779 0.026516 0.042328 0.018256
2.39684 13.67638 2.58937 0.205493 -0.955974 2.119856
6.43042 5.07305 1.51272 0.001554 -0.021986 -0.015384
12.39321 5.83723 1.78397 -0.054691 -0.109828 0.051083
7.08720 9.25276 14.66450 0.000621 -0.012974 -0.000027
0.83076 4.97568 6.67112 0.074175 -0.114380 0.046528
6.70321 5.73382 1.28608 0.010419 0.110635 0.031901
7.17721 1.82863 4.21785 0.031799 0.038086 -0.004384
9.05193 6.67160 9.16162 0.574759 -1.266704 0.433945
5.08196 14.66076 4.33101 0.077424 -0.096862 0.106942
12.73108 6.43303 1.48502 0.054965 0.108730 -0.050435
14.03210 3.02405 -0.85430 0.239618 0.144595 0.130164
2.05058 4.87655 13.95153 -0.267029 -0.196391 -0.107855
3.66607 5.51819 3.23723 -0.021271 -0.110613 0.054012
5.55632 11.48193 7.66529 0.061547 -0.054390 0.040730
13.49022 9.20823 5.98232 0.110432 0.071928 0.040216
5.84616 1.43925 0.62702 -0.333380 -0.473385 -0.253180
12.05618 -12.44186 -19.47576 0.151496 0.048900 0.041696
0.92020 19.56640 40.50879 0.098661 -0.360833 0.041211
49.65120 -43.61748 28.60951 0.114383 0.095472 0.102833
2.00372 1.00155 10.54242 0.041528 0.092089 -0.085171
6.25711 2.53910 0.47814 0.114599 0.324515 -0.077443
3.54534 2.41938 4.56780 -0.368414 0.231366 -0.135649
8.45092 5.75314 8.65780 0.093178 0.274735 0.297259
12.05772 3.39288 3.92087 0.101976 -0.037550 0.005776
37.21759 3.00242 -8.13910 0.055639 0.147946 0.240183
15.64289 3.81600 17.51216 0.045670 -0.171422 0.059018
-47.05842 56.92193 -12.46343 0.024900 -0.064940 0.089007
-----------------------------------------------------------------------------------
total drift: 0.015061 0.005053 -0.009456
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -86.7988049617 eV
energy without entropy= -85.9430644376 energy(sigma->0) = -86.51355812
d Force = 0.2529845E-03[-0.512E-02, 0.563E-02] d Energy = 0.1155256E-03 0.137E-03
d Force = 0.1158986E+01[ 0.112E+01, 0.119E+01] d Ewald = 0.1158925E+01 0.617E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.682E+00 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 20.6258
eigenvalue spectrum of G is166.6606 99.1426 12.4059 7.6360 7.6360 5.3283 2.9504 2.2666 2.2666 0.7926
0.7926 0.7451 0.4590 0.1525 0.1525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 1) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1755702E+00 (-0.7601816E+01)
number of electron 97.9999979 magnetization
augmentation part 8.7606749 magnetization
free energy = -0.866232322252E+02 energy without entropy= -0.858017692245E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 2) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1159705E+02 (-0.2857316E+01)
number of electron 97.9999985 magnetization
augmentation part 9.6235247 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1433
0.1433
free energy = -0.982202780239E+02 energy without entropy= -0.978505395008E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 3) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2776963E+01 (-0.3227919E+01)
number of electron 98.0000001 magnetization
augmentation part 7.7797650 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1672
0.2717 0.0628
free energy = -0.100997241122E+03 energy without entropy= -0.100800139671E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 4) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.8353851E+01 (-0.1579185E+01)
number of electron 97.9999977 magnetization
augmentation part 8.6094464 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1490
0.3087 0.0691 0.0691
free energy = -0.926433898134E+02 energy without entropy= -0.927373538677E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 5) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.3716619E+01 (-0.1068641E+01)
number of electron 97.9999982 magnetization
augmentation part 9.0334994 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1228
0.2908 0.0974 0.0515 0.0515
free energy = -0.889267704192E+02 energy without entropy= -0.886855668440E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 6) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1119027E+01 (-0.3602660E+00)
number of electron 97.9999990 magnetization
augmentation part 8.7112484 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1367
0.2672 0.2672 0.0609 0.0609 0.0270
free energy = -0.878077437552E+02 energy without entropy= -0.870991962911E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 7) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.5333203E+00 (-0.4233236E+00)
number of electron 97.9999981 magnetization
augmentation part 9.0519460 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1407
0.3277 0.3277 0.0649 0.0649 0.0338 0.0249
free energy = -0.883410640974E+02 energy without entropy= -0.877741139114E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 8) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.6168283E+00 (-0.2784008E+00)
number of electron 97.9999978 magnetization
augmentation part 8.8438424 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1320
0.3435 0.3435 0.0702 0.0702 0.0448 0.0290 0.0228
free energy = -0.877242358253E+02 energy without entropy= -0.872540941368E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 9) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.2909545E+00 (-0.1746102E+00)
number of electron 97.9999987 magnetization
augmentation part 8.7946546 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1220
0.3477 0.3477 0.0795 0.0619 0.0619 0.0319 0.0260 0.0194
free energy = -0.874332813581E+02 energy without entropy= -0.868797135635E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 10) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.2577021E+00 (-0.1062003E+00)
number of electron 97.9999982 magnetization
augmentation part 8.7750272 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1162
0.3420 0.3420 0.0881 0.0881 0.0571 0.0571 0.0263 0.0263 0.0186
free energy = -0.871755792462E+02 energy without entropy= -0.864246981484E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 11) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1902083E-01 (-0.9665366E-01)
number of electron 97.9999981 magnetization
augmentation part 8.9658907 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1202
0.3550 0.3550 0.1784 0.0923 0.0623 0.0623 0.0287 0.0287 0.0225 0.0173
free energy = -0.871565584194E+02 energy without entropy= -0.864888800396E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 12) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1201651E+00 (-0.4506276E-01)
number of electron 97.9999983 magnetization
augmentation part 8.7381644 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1408
0.4503 0.4503 0.2671 0.1037 0.0636 0.0636 0.0520 0.0295 0.0268 0.0245
0.0178
free energy = -0.870363933345E+02 energy without entropy= -0.862743790038E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 13) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.4110595E-01 (-0.5756919E-01)
number of electron 97.9999988 magnetization
augmentation part 8.9003956 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1657
0.6115 0.6115 0.3172 0.1224 0.0706 0.0624 0.0624 0.0349 0.0276 0.0276
0.0229 0.0177
free energy = -0.869952873879E+02 energy without entropy= -0.862367543225E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 14) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2235093E+00 (-0.6995805E-01)
number of electron 97.9999989 magnetization
augmentation part 8.6241969 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1827
0.7399 0.7399 0.3284 0.1724 0.0841 0.0644 0.0644 0.0537 0.0320 0.0274
0.0274 0.0229 0.0178
free energy = -0.867717781067E+02 energy without entropy= -0.859640230211E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 15) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.1151625E+00 (-0.2544799E-01)
number of electron 97.9999989 magnetization
augmentation part 8.6637700 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1873
0.8021 0.8021 0.3205 0.2405 0.0914 0.0642 0.0642 0.0658 0.0453 0.0315
0.0273 0.0273 0.0229 0.0178
free energy = -0.866566156453E+02 energy without entropy= -0.858413277376E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 16) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1716204E-01 (-0.3463354E-01)
number of electron 97.9999988 magnetization
augmentation part 8.8061188 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1924
0.8342 0.8342 0.3760 0.2880 0.1237 0.0861 0.0641 0.0641 0.0552 0.0178
0.0352 0.0229 0.0275 0.0275 0.0292
free energy = -0.866394536098E+02 energy without entropy= -0.857918240893E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 17) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.5338545E-03 (-0.3723562E-01)
number of electron 97.9999982 magnetization
augmentation part 8.8792147 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1894
0.7659 0.7659 0.5289 0.2220 0.2220 0.1048 0.0798 0.0640 0.0640 0.0534
0.0178 0.0348 0.0229 0.0275 0.0275 0.0290
free energy = -0.866389197553E+02 energy without entropy= -0.858156762189E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 18) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.5017511E-01 (-0.1518054E-01)
number of electron 97.9999983 magnetization
augmentation part 8.8299579 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1928
0.6941 0.6941 0.6827 0.2934 0.2934 0.1248 0.0860 0.0644 0.0644 0.0665
0.0540 0.0178 0.0347 0.0229 0.0275 0.0275 0.0290
free energy = -0.865887446493E+02 energy without entropy= -0.857590209266E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 19) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.1654543E-01 (-0.1832914E-01)
number of electron 97.9999983 magnetization
augmentation part 8.8078404 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2156
0.9071 0.7039 0.7039 0.4600 0.3388 0.1693 0.1020 0.0862 0.0644 0.0644
0.0670 0.0537 0.0178 0.0347 0.0229 0.0275 0.0275 0.0290
free energy = -0.866052900816E+02 energy without entropy= -0.858173501102E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 20) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.1668737E-01 (-0.8331064E-02)
number of electron 97.9999985 magnetization
augmentation part 8.7132244 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2389
1.2175 0.7218 0.7218 0.6710 0.2409 0.2409 0.1344 0.1004 0.0852 0.0643
0.0643 0.0634 0.0539 0.0178 0.0347 0.0229 0.0275 0.0275 0.0290
free energy = -0.866219774546E+02 energy without entropy= -0.858063484003E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 21) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.2697336E-01 (-0.2781397E-02)
number of electron 97.9999985 magnetization
augmentation part 8.7237140 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2579
1.6185 0.7273 0.7273 0.6798 0.2686 0.2686 0.1740 0.1151 0.0894 0.0833
0.0644 0.0644 0.0640 0.0538 0.0178 0.0347 0.0229 0.0275 0.0275 0.0290
free energy = -0.865950040926E+02 energy without entropy= -0.857497934602E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 22) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.9269499E-02 (-0.5164294E-02)
number of electron 97.9999983 magnetization
augmentation part 8.8039188 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2777
2.0514 0.7235 0.7235 0.6283 0.4007 0.2498 0.2498 0.1381 0.0986 0.0869
0.0644 0.0644 0.0742 0.0642 0.0538 0.0178 0.0347 0.0229 0.0275 0.0275
0.0290
free energy = -0.865857345937E+02 energy without entropy= -0.857526847499E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 23) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.9412751E-02 (-0.2180609E-02)
number of electron 97.9999983 magnetization
augmentation part 8.8269111 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2815
2.2114 0.7258 0.7258 0.5483 0.5483 0.2567 0.2567 0.1515 0.1115 0.0940
0.0856 0.0644 0.0644 0.0707 0.0641 0.0538 0.0178 0.0347 0.0229 0.0275
0.0275 0.0290
free energy = -0.865951473444E+02 energy without entropy= -0.857748293237E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 24) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.5599519E-02 (-0.1003455E-02)
number of electron 97.9999983 magnetization
augmentation part 8.8119395 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2799
2.2737 0.7253 0.7253 0.5276 0.5276 0.2522 0.2522 0.2563 0.1415 0.0979
0.0979 0.0842 0.0644 0.0644 0.0704 0.0640 0.0538 0.0178 0.0347 0.0229
0.0275 0.0275 0.0290
free energy = -0.865895478258E+02 energy without entropy= -0.857543600420E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 25) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.9992968E-03 (-0.3521802E-03)
number of electron 97.9999983 magnetization
augmentation part 8.8080772 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2893
2.3319 0.7362 0.7362 0.5663 0.5176 0.5176 0.2648 0.2648 0.1499 0.1117
0.1007 0.0867 0.0839 0.0644 0.0644 0.0698 0.0640 0.0538 0.0178 0.0347
0.0229 0.0275 0.0275 0.0290
free energy = -0.865905471226E+02 energy without entropy= -0.857544634823E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 26) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.1333175E-02 (-0.3899726E-03)
number of electron 97.9999983 magnetization
augmentation part 8.7987231 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2956
2.3774 0.7524 0.7524 0.6546 0.6546 0.5574 0.2666 0.2666 0.1580 0.1254
0.1026 0.0913 0.0854 0.0644 0.0644 0.0696 0.0696 0.0639 0.0538 0.0178
0.0347 0.0229 0.0275 0.0275 0.0290
free energy = -0.865918802976E+02 energy without entropy= -0.857496420333E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 27) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) : 0.1509754E-02 (-0.2110698E-03)
number of electron 97.9999983 magnetization
augmentation part 8.8010372 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2961
2.3934 0.7545 0.7545 0.7265 0.7265 0.5437 0.2683 0.2683 0.1721 0.1383
0.1287 0.0974 0.0936 0.0855 0.0644 0.0644 0.0721 0.0640 0.0681 0.0538
0.0178 0.0347 0.0229 0.0275 0.0275 0.0290
free energy = -0.865903705432E+02 energy without entropy= -0.857505777876E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 28) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.3702170E-03 (-0.1626616E-03)
number of electron 97.9999983 magnetization
augmentation part 8.8070684 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3235
2.4801 1.0383 1.0383 0.7263 0.7263 0.5032 0.5032 0.2620 0.2620 0.1591
0.1280 0.1022 0.0905 0.0905 0.0644 0.0644 0.0178 0.0229 0.0275 0.0275
0.0290 0.0347 0.0817 0.0538 0.0708 0.0640 0.0664
free energy = -0.865900003262E+02 energy without entropy= -0.857552514735E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 29) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1806217E-02 (-0.1083709E-02)
number of electron 97.9999983 magnetization
augmentation part 8.8050203 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3142
2.4929 0.9472 0.9472 0.7301 0.7301 0.6488 0.4677 0.2645 0.2645 0.1609
0.1211 0.1211 0.1011 0.0960 0.0644 0.0644 0.0178 0.0229 0.0275 0.0275
0.0290 0.0347 0.0848 0.0538 0.0778 0.0704 0.0641 0.0656
free energy = -0.865918065429E+02 energy without entropy= -0.857699331647E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 30) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) : 0.1399339E-02 (-0.1313395E-03)
number of electron 97.9999983 magnetization
augmentation part 8.7990646 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3066
2.4937 0.9569 0.7354 0.7354 0.7672 0.7672 0.4140 0.2663 0.2663 0.2245
0.1551 0.1299 0.1027 0.0644 0.0644 0.0178 0.0229 0.0275 0.0275 0.0290
0.0347 0.0918 0.0878 0.0538 0.0802 0.0746 0.0699 0.0640 0.0656
free energy = -0.865904072044E+02 energy without entropy= -0.857612666041E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 31) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.3725018E-03 (-0.2862879E-03)
number of electron 97.9999983 magnetization
augmentation part 8.7979290 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3222
2.5074 1.1567 0.8539 0.7340 0.7340 0.6099 0.6099 0.3854 0.2992 0.2560
0.2560 0.1558 0.1289 0.1023 0.0644 0.0644 0.0178 0.0229 0.0275 0.0275
0.0290 0.0347 0.0904 0.0904 0.0824 0.0538 0.0721 0.0698 0.0640 0.0653
free energy = -0.865900347027E+02 energy without entropy= -0.857552970232E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 32) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.4505263E-03 (-0.6357431E-04)
number of electron 97.9999983 magnetization
augmentation part 8.7960241 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3609
2.5730 1.6656 1.0092 0.7365 0.7365 0.7770 0.7770 0.4951 0.4109 0.2649
0.2649 0.2166 0.1546 0.1294 0.1022 0.0644 0.0644 0.0178 0.0229 0.0275
0.0275 0.0290 0.0347 0.0908 0.0896 0.0821 0.0538 0.0718 0.0696 0.0640
0.0653
free energy = -0.865904852290E+02 energy without entropy= -0.857569302166E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 33) ---------------------------------------
eigenvalue-minimisations : 81
total energy-change (2. order) : 0.7357615E-04 (-0.1039090E-04)
number of electron 97.9999983 magnetization
augmentation part 8.8005219 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3781
2.6670 1.9476 1.0402 0.7358 0.7358 0.7450 0.7450 0.6733 0.4183 0.3783
0.2653 0.2653 0.2212 0.1547 0.1293 0.1022 0.0644 0.0644 0.0178 0.0229
0.0275 0.0275 0.0290 0.0347 0.0907 0.0897 0.0821 0.0538 0.0718 0.0696
0.0640 0.0653
free energy = -0.865904116528E+02 energy without entropy= -0.857582654901E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 34) ---------------------------------------
eigenvalue-minimisations : 81
total energy-change (2. order) : 0.1182652E-04 (-0.1360991E-04)
number of electron 97.9999983 magnetization
augmentation part 8.7990951 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4012
2.7499 2.1438 0.9816 0.9816 0.7362 0.7362 0.7624 0.7624 0.5644 0.4459
0.3579 0.2658 0.2658 0.2234 0.1547 0.1293 0.1022 0.0644 0.0644 0.0178
0.0229 0.0275 0.0275 0.0290 0.0347 0.0906 0.0897 0.0821 0.0538 0.0718
0.0696 0.0640 0.0653
free energy = -0.865903998263E+02 energy without entropy= -0.857568141873E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 35) ---------------------------------------
eigenvalue-minimisations : 90
total energy-change (2. order) :-0.4108781E-04 (-0.3324679E-05)
number of electron 97.9999983 magnetization
augmentation part 8.7995513 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4257
2.8185 2.2789 1.1216 1.1216 0.7359 0.7359 0.8211 0.7616 0.7616 0.5163
0.4269 0.3592 0.2656 0.2656 0.2229 0.1547 0.1293 0.1022 0.0644 0.0644
0.0178 0.0229 0.0275 0.0275 0.0290 0.0347 0.0907 0.0897 0.0821 0.0538
0.0718 0.0696 0.0640 0.0653
free energy = -0.865904409141E+02 energy without entropy= -0.857564760874E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 36) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.1753823E-04 (-0.2771386E-05)
number of electron 97.9999983 magnetization
augmentation part 8.7999396 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4547
3.0799 2.4972 1.4718 1.1437 0.7361 0.7361 0.8225 0.8225 0.6723 0.6723
0.4604 0.4256 0.3569 0.2656 0.2656 0.2228 0.1547 0.1293 0.1022 0.0644
0.0644 0.0178 0.0229 0.0275 0.0275 0.0290 0.0347 0.0907 0.0897 0.0821
0.0538 0.0718 0.0696 0.0640 0.0653
free energy = -0.865904584524E+02 energy without entropy= -0.857570377965E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 37) ---------------------------------------
eigenvalue-minimisations : 81
total energy-change (2. order) :-0.1201028E-04 (-0.2029917E-05)
number of electron 97.9999983 magnetization
augmentation part 8.7990766 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4872
3.5515 2.5973 1.7570 1.0933 0.7361 0.7361 0.8347 0.8347 0.8003 0.8003
0.5673 0.4344 0.4167 0.3622 0.2656 0.2656 0.2228 0.1547 0.1293 0.1022
0.0644 0.0644 0.0178 0.0229 0.0275 0.0275 0.0290 0.0347 0.0907 0.0897
0.0538 0.0821 0.0718 0.0696 0.0640 0.0653
free energy = -0.865904704627E+02 energy without entropy= -0.857563250981E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 38) ---------------------------------------
eigenvalue-minimisations : 81
total energy-change (2. order) :-0.9037037E-05 (-0.6511075E-06)
number of electron 97.9999983 magnetization
augmentation part 8.7990766 magnetization
free energy = -0.865904794997E+02 energy without entropy= -0.857564225855E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201 0.7089 0.6991
(the norm of the test charge is 1.0000)
1-112.0975 2 -79.6850 3 -41.3395 4 -41.9692 5 -41.4002
6 -42.9267 7 -41.5793 8 -42.9371 9 -43.5071 10 -45.9919
11 -41.4421 12 -41.2738 13 -41.6208 14 -43.0064 15 -40.7406
16 -41.2409 17 -41.2018 18 -41.3825 19 -40.7139 20 -41.5934
21 -42.8594 22 -41.4491 23 -41.2401 24 -41.5018 25 -41.5744
26 -41.3274 27 -41.2949 28 -41.2588 29 -75.4377 30 -74.7433
31 -74.7948 32 -74.8221 33 -61.9235 34 -60.3015 35 -62.5331
36 -59.9043 37 -61.6668 38 -62.7272 39 -62.7004 40 -62.5230
E-fermi : -5.5215 XC(G=0): -2.4980 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.6376 2.00000
2 -26.5875 2.00000
3 -26.5654 2.00000
4 -26.4200 2.00000
5 -26.3343 2.00000
6 -24.0427 2.00000
7 -20.3794 2.00000
8 -17.3398 2.00000
9 -17.0114 2.00000
10 -16.9963 2.00000
11 -16.5745 2.00000
12 -16.4159 2.00000
13 -16.3079 2.00000
14 -15.9791 2.00000
15 -14.0418 2.00000
16 -14.0069 2.00000
17 -13.9951 2.00000
18 -13.9149 2.00000
19 -12.0420 2.00000
20 -10.6350 2.00000
21 -10.1040 2.00000
22 -10.0762 2.00000
23 -9.9654 2.00000
24 -9.9231 2.00000
25 -9.8147 2.00000
26 -9.6249 2.00000
27 -9.5047 2.00000
28 -8.1304 2.00000
29 -7.8008 2.00000
30 -7.6836 2.00000
31 -7.6694 2.00000
32 -5.8730 2.03223
33 -5.7358 2.06210
34 -5.7038 2.02666
35 -5.6873 1.99417
36 -5.6685 1.94319
37 -5.6548 1.89533
38 -5.6382 1.82489
39 -5.6198 1.73071
40 -5.6171 1.71559
41 -5.6065 1.65225
42 -5.5958 1.58334
43 -5.5823 1.48933
44 -5.5692 1.39156
45 -5.5580 1.30354
46 -5.5417 1.17032
47 -5.5341 1.10643
48 -5.5307 1.07809
49 -5.5270 1.04630
50 -5.5096 0.89930
51 -5.5027 0.84174
52 -5.4937 0.76748
53 -5.4855 0.70118
54 -5.4792 0.65062
55 -5.4769 0.63304
56 -5.4672 0.55889
57 -5.4623 0.52237
58 -5.4473 0.41747
59 -5.4397 0.36812
60 -5.4274 0.29306
61 -5.4130 0.21507
62 -5.4001 0.15401
63 -5.3981 0.14500
64 -5.3846 0.09117
65 -5.3436 -0.01909
66 -5.3250 -0.04645
67 -5.2930 -0.06859
68 -5.2540 -0.06759
69 -5.2382 -0.06230
70 -5.1711 -0.03270
71 -5.0809 -0.00786
72 -3.1746 -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
-25.918 -0.040 0.051 -0.055 -0.006 8.049 0.020 -0.024
-0.040 -25.908 -0.037 -0.042 0.054 0.020 8.045 0.018
0.051 -0.037 -25.975 -0.016 0.066 -0.024 0.018 8.077
-0.055 -0.042 -0.016 -26.018 -0.027 0.026 0.020 0.008
-0.006 0.054 0.066 -0.027 -25.912 0.003 -0.026 -0.031
8.049 0.020 -0.024 0.026 0.003 2.200 -0.005 0.009
0.020 8.045 0.018 0.020 -0.026 -0.005 2.202 -0.006
-0.024 0.018 8.077 0.008 -0.031 0.009 -0.006 2.189
0.026 0.020 0.008 8.097 0.014 -0.011 -0.008 -0.003
0.003 -0.026 -0.031 0.014 8.047 0.000 0.011 0.012
-0.003 -0.003 -0.002 0.001 -0.003 0.008 0.010 0.005
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0.000 0.006 -0.001 -0.000 -0.000 -0.003 -0.020 0.011
0.006 0.000 -0.000 -0.001 -0.000 -0.020 -0.003 -0.006
total augmentation occupancy for first ion, spin component: 1
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0.003 2.003 0.001 -0.001 0.002 0.008 0.013 0.002 -0.005 0.008 -0.011 -0.012 0.061 -0.038 -0.020 -0.028
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0.012 0.008 0.005 -0.004 0.005 0.031 0.016 0.013 -0.018 0.008 -0.034 -0.012 0.205 -0.065 -0.194 -0.062
0.008 0.013 0.002 -0.005 0.008 0.016 0.036 0.000 -0.017 0.020 -0.037 -0.013 0.233 -0.213 -0.058 -0.069
0.005 0.002 0.007 0.001 0.004 0.013 0.000 0.018 0.005 0.017 -0.018 -0.004 0.148 0.066 -0.052 -0.035
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0.052 0.061 0.039 -0.021 0.076 0.205 0.233 0.148 -0.057 0.278 -0.248 -0.106 2.753 -0.853 -0.722 -0.710
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-0.022 -0.028 -0.019 0.010 -0.038 -0.062 -0.069 -0.035 0.028 -0.066 0.170 0.036 -0.710 0.283 0.252 0.221
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0.013 0.010 0.002 -0.002 0.015 0.049 0.034 0.007 -0.042 -0.003 -0.079 -0.022 0.253 -0.208 -0.336 -0.100
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald -164.79394 -324.63867 226.90616 29.69009 -114.62718 203.86575
Hartree 1272.93359 892.48298 1663.31265 -11.98164 -37.79083 129.19119
E(xc) -348.66177 -347.30093 -348.70867 0.26418 -0.71369 0.31018
Local -2194.50841 -1613.83986 -2968.20100 12.23006 141.82457 -319.03112
n-local -12.49246 -3.92701 -4.93536 -2.57050 -2.50375 3.03301
augment 190.00933 188.90833 189.54551 -0.02265 0.41674 -0.58839
Kinetic 1235.43709 1186.88704 1219.05134 -29.31164 10.67005 -17.68591
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.9687066 -9.3202573 -10.9215149 -1.7020922 -2.7240924 -0.9052946
in kB -4.7323365 -4.4245052 -5.1846529 -0.8080159 -1.2931790 -0.4297607
external PRESSURE = -4.7804982 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.792E+02 -.267E+03 0.933E+02 -.824E+02 0.271E+03 -.965E+02 0.215E+01 -.280E+01 0.237E+01 -.257E-02 0.645E-02 -.646E-02
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0.417E+01 0.128E+02 -.103E+02 -.416E+01 -.130E+02 0.108E+02 -.912E-02 0.208E+00 -.565E+00 0.219E-04 -.639E-04 0.329E-04
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0.249E+01 0.188E+02 -.999E+01 -.274E+01 -.189E+02 0.992E+01 0.421E+00 0.128E+00 0.112E+00 -.213E-02 -.265E-02 0.336E-03
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0.249E+02 0.589E+01 -.158E+02 -.244E+02 -.635E+01 0.160E+02 -.829E+00 0.671E+00 -.276E+00 0.434E-03 -.129E-02 -.182E-03
-.677E+02 0.153E+03 -.750E+02 0.638E+02 -.164E+03 0.728E+02 0.411E+01 0.114E+02 0.251E+01 -.825E-03 0.438E-04 -.102E-02
-.266E+02 0.152E+02 -.403E+01 0.435E+02 -.214E+02 0.891E+01 -.155E+02 0.571E+01 -.457E+01 -.218E-02 -.115E-03 -.173E-02
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0.184E+02 -.101E+02 0.767E+01 -.186E+02 0.107E+02 -.757E+01 0.247E+00 -.707E+00 -.972E-01 -.459E-02 -.291E-03 0.589E-03
0.387E+01 0.865E+01 0.615E+01 -.391E+01 -.855E+01 -.629E+01 0.598E-01 -.148E+00 0.216E+00 -.808E-03 0.619E-03 0.152E-03
-----------------------------------------------------------------------------------------------
0.435E+01 0.690E+01 0.736E+01 0.888E-14 -.105E-12 -.178E-13 -.434E+01 -.688E+01 -.734E+01 0.734E-02 -.169E-01 -.144E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.73600 7.41664 7.85737 -1.041891 0.864564 -0.889490
-9.08004 -0.05039 24.65977 -0.150983 0.043150 -0.070622
3.40558 4.88768 3.56283 -0.060878 -0.132400 0.073883
2.45429 13.21873 3.76174 -0.001431 0.057748 -0.066816
1.20140 9.52680 8.69122 -0.139515 -0.023113 -0.153611
2.61946 0.52053 9.67511 0.078938 0.104742 -0.114742
7.18436 4.79632 12.50939 -0.006755 -0.006425 -0.087098
2.30888 13.97937 1.94738 -0.442231 1.552031 -3.068951
10.97413 3.74420 3.65975 -1.055978 0.435056 -0.367761
5.50234 15.49209 0.68249 0.185348 0.396548 0.025938
5.62317 14.39287 4.78726 -0.059376 -0.010780 -0.030258
-0.38476 15.48686 7.36991 0.102404 0.055842 0.158857
6.47327 1.60819 4.05424 -0.085188 0.008723 -0.009123
2.40456 13.65568 2.56470 0.432445 -1.562565 3.126224
6.42779 5.06773 1.51561 0.073705 0.154869 -0.074561
12.39287 5.83112 1.78638 0.025683 0.029136 -0.018715
7.08710 9.25326 14.66766 0.000647 -0.013041 -0.000233
0.83022 4.98288 6.69508 0.066089 -0.103224 0.081776
6.70464 5.73102 1.28196 -0.061112 -0.060586 0.092756
7.17078 1.82485 4.22007 0.143857 0.073248 0.020167
9.03760 6.69250 9.14195 0.569679 -1.419861 0.418684
5.08681 14.66246 4.33254 0.005187 -0.062942 0.046977
12.73092 6.43153 1.48393 -0.025078 -0.030760 0.019333
14.02676 3.01625 -0.83535 0.238326 0.140624 0.154972
2.06863 4.88851 13.94890 -0.257872 -0.187040 -0.095755
3.66343 5.51178 3.23877 0.080017 0.138712 -0.075706
5.56017 11.52142 7.68223 0.058715 -0.022687 0.052626
13.52000 9.19650 6.02331 0.135532 0.063925 0.075816
5.84677 1.45221 0.61844 -0.538161 -0.889818 -0.326473
12.11306 -12.41722 -19.49717 0.168349 0.053857 0.037332
0.88198 19.61094 40.50913 0.071645 -0.330015 0.021192
49.68284 -43.61544 28.64112 0.216096 0.134981 0.253582
2.00870 0.94894 10.53207 -0.080276 0.159695 0.058953
6.25717 2.55458 0.46980 0.087727 0.311352 -0.119486
3.56568 2.38717 4.57097 -0.338145 0.208731 -0.125323
8.44416 5.74450 8.64301 0.148407 0.342661 0.348360
11.99188 3.41195 3.90616 1.308722 -0.438036 0.306660
37.22885 3.03590 -8.14162 0.080026 0.180202 0.247798
15.64086 3.80403 17.49294 0.043227 -0.165918 -0.003886
-47.06068 56.93399 -12.48083 0.024100 -0.051185 0.076723
-----------------------------------------------------------------------------------
total drift: 0.014332 0.001923 0.002824
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -86.5904794997 eV
energy without entropy= -85.7564225855 energy(sigma->0) = -86.31246053
d Force =-0.2098144E+00[-0.255E+00,-0.165E+00] d Energy =-0.2083255E+00-0.149E-02
d Force =-0.4097903E+01[-0.454E+01,-0.366E+01] d Ewald =-0.4096951E+01-0.952E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.161E+01 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 17.9692
eigenvalue spectrum of G is138.3002 73.9071 21.1109 7.8636 7.8636 9.8229 2.6712 2.6712 1.5258 1.5258
0.6219 0.6953 0.1133 0.4230 0.4230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.5761662E-01 (-0.2190592E+02)
number of electron 97.9999998 magnetization
augmentation part 8.7975938 magnetization
free energy = -0.866480870833E+02 energy without entropy= -0.858062454075E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 2) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1024649E+02 (-0.1518666E+01)
number of electron 97.9999995 magnetization
augmentation part 8.9677584 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1119
0.1119
free energy = -0.968945803793E+02 energy without entropy= -0.966827054898E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 3) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.3008882E+01 (-0.1277529E+01)
number of electron 97.9999999 magnetization
augmentation part 9.0366073 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1196
0.1853 0.0539
free energy = -0.938856983691E+02 energy without entropy= -0.934549274546E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 4) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.5280256E+01 (-0.8463253E+00)
number of electron 97.9999998 magnetization
augmentation part 8.3791072 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1012
0.1920 0.0720 0.0398
free energy = -0.886054421492E+02 energy without entropy= -0.882403025665E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 5) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.7746313E+00 (-0.5362405E+00)
number of electron 97.9999989 magnetization
augmentation part 8.7834045 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1158
0.2585 0.1203 0.0541 0.0301
free energy = -0.878308108221E+02 energy without entropy= -0.872433052481E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 6) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.5627673E-01 (-0.4176142E+00)
number of electron 98.0000001 magnetization
augmentation part 9.2077472 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1508
0.4789 0.1469 0.0623 0.0329 0.0329
free energy = -0.878870875513E+02 energy without entropy= -0.874566739962E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 7) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.1498892E+01 (-0.5334237E+00)
number of electron 98.0000006 magnetization
augmentation part 8.1705817 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1577
0.6344 0.1438 0.0733 0.0374 0.0285 0.0285
free energy = -0.893859795549E+02 energy without entropy= -0.892287900833E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 8) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.2006603E+01 (-0.4036889E+00)
number of electron 97.9999999 magnetization
augmentation part 9.2207035 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1399
0.6280 0.1393 0.0824 0.0427 0.0328 0.0271 0.0271
free energy = -0.873793769362E+02 energy without entropy= -0.869467019226E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 9) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.3176420E+00 (-0.1447879E+00)
number of electron 97.9999995 magnetization
augmentation part 8.7701361 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1385
0.6178 0.1526 0.1526 0.0657 0.0397 0.0271 0.0271 0.0254
free energy = -0.870617349748E+02 energy without entropy= -0.862595478237E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 10) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.1386915E+00 (-0.1206288E+00)
number of electron 97.9999997 magnetization
augmentation part 9.0423348 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1386
0.5599 0.3132 0.1530 0.0715 0.0402 0.0319 0.0284 0.0284 0.0208
free energy = -0.872004264810E+02 energy without entropy= -0.865359793182E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 11) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.3622785E-01 (-0.1116287E+00)
number of electron 97.9999996 magnetization
augmentation part 8.9839629 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1639
0.6079 0.6079 0.1527 0.0726 0.0609 0.0384 0.0274 0.0274 0.0237 0.0197
free energy = -0.872366543321E+02 energy without entropy= -0.867071525842E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 12) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.8744433E-01 (-0.1284932E+00)
number of electron 97.9999993 magnetization
augmentation part 8.8868479 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1682
0.6897 0.6897 0.1504 0.0850 0.0615 0.0434 0.0325 0.0271 0.0271 0.0252
0.0182
free energy = -0.871492099973E+02 energy without entropy= -0.864503036255E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 13) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.1023425E+00 (-0.9557377E-01)
number of electron 97.9999999 magnetization
augmentation part 8.8296088 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1857
0.8166 0.8166 0.1514 0.1467 0.0732 0.0609 0.0388 0.0271 0.0271 0.0275
0.0243 0.0184
free energy = -0.870468674547E+02 energy without entropy= -0.862736505255E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 14) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.4550674E-03 (-0.5385848E-01)
number of electron 98.0000000 magnetization
augmentation part 8.8049304 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1942
0.9007 0.9007 0.2265 0.1467 0.0817 0.0640 0.0409 0.0409 0.0274 0.0274
0.0250 0.0250 0.0183
free energy = -0.870464123874E+02 energy without entropy= -0.861752151487E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 15) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.5139673E-01 (-0.3989169E-01)
number of electron 97.9999997 magnetization
augmentation part 8.7252039 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2199
1.0800 1.0800 0.3336 0.1405 0.1169 0.0681 0.0616 0.0375 0.0375 0.0273
0.0273 0.0249 0.0249 0.0183
free energy = -0.869950156613E+02 energy without entropy= -0.861770913629E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 16) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1698287E-01 (-0.3814292E-01)
number of electron 97.9999998 magnetization
augmentation part 8.7103619 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2430
1.2624 1.2624 0.4269 0.1491 0.1491 0.0763 0.0652 0.0581 0.0366 0.0366
0.0272 0.0272 0.0248 0.0248 0.0183
free energy = -0.870119985263E+02 energy without entropy= -0.861299212230E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 17) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.2942970E-01 (-0.1963743E-01)
number of electron 97.9999997 magnetization
augmentation part 8.7266135 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2467
1.4764 1.1864 0.4339 0.1996 0.1406 0.1203 0.0690 0.0690 0.0561 0.0366
0.0366 0.0272 0.0272 0.0248 0.0248 0.0183
free energy = -0.869825688278E+02 energy without entropy= -0.860652427221E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 18) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1075579E-01 (-0.6980896E-02)
number of electron 97.9999998 magnetization
augmentation part 8.7572654 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2689
1.8729 1.0093 0.4472 0.4472 0.1501 0.1422 0.1146 0.0688 0.0676 0.0560
0.0366 0.0366 0.0272 0.0272 0.0248 0.0248 0.0183
free energy = -0.869718130409E+02 energy without entropy= -0.860703344880E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 19) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.9131246E-02 (-0.5600694E-02)
number of electron 97.9999997 magnetization
augmentation part 8.7853871 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2726
2.0485 0.9107 0.5266 0.5266 0.1612 0.1330 0.1330 0.0819 0.0672 0.0672
0.0558 0.0366 0.0366 0.0272 0.0272 0.0248 0.0248 0.0183
free energy = -0.869809442870E+02 energy without entropy= -0.861131036407E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 20) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1135503E-01 (-0.3244712E-02)
number of electron 97.9999996 magnetization
augmentation part 8.8150635 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2716
2.1186 0.8290 0.5507 0.5507 0.2437 0.1512 0.1512 0.1081 0.0705 0.0705
0.0650 0.0559 0.0366 0.0366 0.0272 0.0272 0.0248 0.0248 0.0183
free energy = -0.869695892544E+02 energy without entropy= -0.861116276508E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 21) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.5491190E-03 (-0.1391626E-02)
number of electron 97.9999997 magnetization
augmentation part 8.8157281 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2893
2.2526 0.7179 0.6897 0.6897 0.4483 0.1632 0.1429 0.1237 0.1032 0.0683
0.0677 0.0677 0.0559 0.0366 0.0366 0.0272 0.0272 0.0248 0.0248 0.0183
free energy = -0.869690401353E+02 energy without entropy= -0.860939601651E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 22) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.6237074E-04 (-0.1423868E-02)
number of electron 97.9999997 magnetization
augmentation part 8.7926752 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2960
2.3255 0.7854 0.7854 0.7060 0.4716 0.1871 0.1462 0.1462 0.1112 0.0972
0.0689 0.0689 0.0650 0.0559 0.0366 0.0366 0.0272 0.0272 0.0248 0.0248
0.0183
free energy = -0.869691025061E+02 energy without entropy= -0.860974259672E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 23) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.5419323E-03 (-0.1144243E-02)
number of electron 97.9999998 magnetization
augmentation part 8.7818353 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3104
2.3788 0.8718 0.8718 0.7731 0.5046 0.3650 0.1560 0.1486 0.1230 0.1070
0.0759 0.0686 0.0686 0.0649 0.0559 0.0366 0.0366 0.0272 0.0272 0.0248
0.0248 0.0183
free energy = -0.869696444384E+02 energy without entropy= -0.860963538616E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 24) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.6849615E-04 (-0.5264539E-03)
number of electron 97.9999997 magnetization
augmentation part 8.7887565 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3131
2.4206 0.8830 0.8830 0.8675 0.5408 0.4227 0.1628 0.1412 0.1412 0.1135
0.1001 0.0723 0.0684 0.0684 0.0647 0.0559 0.0366 0.0366 0.0272 0.0272
0.0248 0.0248 0.0183
free energy = -0.869695759422E+02 energy without entropy= -0.860916315059E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 25) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.7522544E-03 (-0.1848985E-03)
number of electron 97.9999997 magnetization
augmentation part 8.7944955 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3082
2.4315 0.8991 0.8863 0.8863 0.5543 0.4350 0.1774 0.1499 0.1499 0.1205
0.1038 0.0183 0.0272 0.0272 0.0248 0.0248 0.0366 0.0366 0.0810 0.0559
0.0688 0.0688 0.0647 0.0678
free energy = -0.869688236878E+02 energy without entropy= -0.860950680860E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 26) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) : 0.4350013E-03 (-0.1031807E-03)
number of electron 97.9999997 magnetization
augmentation part 8.7952359 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3225
2.4504 0.9224 0.9224 0.8308 0.8308 0.4158 0.4158 0.1625 0.1489 0.1408
0.1217 0.1034 0.0183 0.0272 0.0272 0.0248 0.0248 0.0366 0.0366 0.0559
0.0779 0.0690 0.0690 0.0646 0.0661
free energy = -0.869683886865E+02 energy without entropy= -0.860955882537E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 27) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.3122687E-03 (-0.4053955E-04)
number of electron 97.9999997 magnetization
augmentation part 8.7979094 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3260
2.4637 0.9676 0.9676 0.9158 0.9158 0.4361 0.4361 0.1649 0.1498 0.1415
0.1240 0.1032 0.0925 0.0183 0.0272 0.0272 0.0248 0.0248 0.0366 0.0366
0.0559 0.0766 0.0688 0.0688 0.0646 0.0657
free energy = -0.869687009552E+02 energy without entropy= -0.860998957390E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 28) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) : 0.1079159E-03 (-0.4416485E-04)
number of electron 97.9999997 magnetization
augmentation part 8.8023693 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3304
2.4711 1.0062 1.0062 0.8948 0.8948 0.4583 0.4583 0.3720 0.1617 0.1500
0.1424 0.1212 0.1038 0.0183 0.0272 0.0272 0.0248 0.0248 0.0366 0.0366
0.0849 0.0559 0.0764 0.0688 0.0688 0.0644 0.0662
free energy = -0.869685930393E+02 energy without entropy= -0.860987459074E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 29) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) : 0.2241002E-05 (-0.2412041E-04)
number of electron 97.9999997 magnetization
augmentation part 8.8000392 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3347
2.4917 1.0848 1.0848 0.8637 0.7386 0.7386 0.5115 0.4177 0.1632 0.1460
0.1460 0.1212 0.1038 0.0183 0.0272 0.0272 0.0248 0.0248 0.0366 0.0366
0.0902 0.0559 0.0773 0.0729 0.0689 0.0689 0.0664 0.0645
free energy = -0.869685907983E+02 energy without entropy= -0.860983677933E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 30) ---------------------------------------
eigenvalue-minimisations : 81
total energy-change (2. order) : 0.2172850E-04 (-0.2731344E-04)
number of electron 97.9999997 magnetization
augmentation part 8.7963138 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3473
2.5291 1.1854 1.1854 0.8438 0.8438 0.6806 0.4843 0.4843 0.3966 0.1620
0.1507 0.1418 0.1215 0.1039 0.0183 0.0272 0.0272 0.0248 0.0248 0.0366
0.0366 0.0881 0.0559 0.0773 0.0717 0.0689 0.0689 0.0663 0.0644
free energy = -0.869685690698E+02 energy without entropy= -0.860975615282E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 31) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.7226981E-04 (-0.5603062E-05)
number of electron 97.9999997 magnetization
augmentation part 8.7964618 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3784
2.5640 1.5218 1.2010 0.9100 0.9100 0.8713 0.5828 0.5828 0.4042 0.3681
0.1619 0.1510 0.1418 0.1216 0.1039 0.0183 0.0272 0.0272 0.0248 0.0248
0.0366 0.0366 0.0883 0.0559 0.0773 0.0689 0.0689 0.0644 0.0663 0.0715
free energy = -0.869686413396E+02 energy without entropy= -0.860974131849E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 32) ---------------------------------------
eigenvalue-minimisations : 90
total energy-change (2. order) :-0.5907352E-04 (-0.5902260E-05)
number of electron 97.9999997 magnetization
augmentation part 8.7974699 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4004
2.7070 1.9583 1.1558 0.9983 0.9983 0.7322 0.7322 0.4857 0.4857 0.3822
0.3390 0.1618 0.1511 0.1417 0.1216 0.1039 0.0183 0.0272 0.0272 0.0248
0.0248 0.0366 0.0366 0.0883 0.0559 0.0773 0.0689 0.0689 0.0644 0.0663
0.0715
free energy = -0.869687004132E+02 energy without entropy= -0.860978951231E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 33) ---------------------------------------
eigenvalue-minimisations : 81
total energy-change (2. order) :-0.3923204E-04 (-0.6286796E-05)
number of electron 97.9999997 magnetization
augmentation part 8.7978744 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4236
2.8373 2.2275 1.2132 0.9279 0.9279 0.8142 0.7519 0.7519 0.4762 0.4762
0.3683 0.3439 0.1618 0.1511 0.1417 0.1216 0.1039 0.0183 0.0272 0.0272
0.0248 0.0248 0.0366 0.0366 0.0883 0.0559 0.0773 0.0689 0.0689 0.0644
0.0663 0.0715
free energy = -0.869687396452E+02 energy without entropy= -0.860979005357E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 34) ---------------------------------------
eigenvalue-minimisations : 81
total energy-change (2. order) :-0.3317703E-04 (-0.1926951E-05)
number of electron 97.9999997 magnetization
augmentation part 8.7974886 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4660
3.3881 2.4387 1.4130 1.0253 0.9827 0.9827 0.7553 0.7553 0.5305 0.5305
0.4360 0.3620 0.3411 0.1618 0.1511 0.1417 0.1216 0.1039 0.0183 0.0272
0.0272 0.0248 0.0248 0.0366 0.0366 0.0883 0.0559 0.0773 0.0689 0.0689
0.0644 0.0663 0.0715
free energy = -0.869687728222E+02 energy without entropy= -0.860978956427E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 35) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.2756232E-04 (-0.5170920E-06)
number of electron 97.9999997 magnetization
augmentation part 8.7978346 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4952
3.9099 2.4940 1.5953 1.0467 0.9896 0.9896 0.7892 0.7892 0.6575 0.4968
0.4968 0.4395 0.3654 0.3403 0.1618 0.1511 0.1417 0.1216 0.1039 0.0183
0.0272 0.0272 0.0248 0.0248 0.0366 0.0366 0.0883 0.0559 0.0773 0.0689
0.0689 0.0644 0.0663 0.0715
free energy = -0.869688003846E+02 energy without entropy= -0.860981234749E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 36) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.1501711E-04 (-0.2668625E-06)
number of electron 97.9999997 magnetization
augmentation part 8.7978473 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5317
4.4586 2.5466 1.8947 1.0717 1.0542 1.0542 0.8497 0.8497 0.6628 0.6628
0.4810 0.4810 0.4022 0.3682 0.3357 0.1618 0.1511 0.1417 0.1216 0.1039
0.0183 0.0272 0.0272 0.0248 0.0248 0.0366 0.0366 0.0883 0.0559 0.0773
0.0689 0.0689 0.0644 0.0663 0.0715
free energy = -0.869688154017E+02 energy without entropy= -0.860981822259E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 37) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.1087031E-04 (-0.2027750E-06)
number of electron 97.9999997 magnetization
augmentation part 8.7976164 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5679
5.0916 2.5977 2.1379 1.1324 1.1324 1.0788 0.8860 0.8860 0.7291 0.7291
0.5126 0.5126 0.4769 0.4025 0.3625 0.3380 0.1618 0.1511 0.1417 0.1216
0.1039 0.0183 0.0272 0.0272 0.0248 0.0248 0.0366 0.0366 0.0883 0.0559
0.0773 0.0689 0.0689 0.0644 0.0663 0.0715
free energy = -0.869688262720E+02 energy without entropy= -0.860981195268E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 38) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.6553524E-05 (-0.1243547E-06)
number of electron 97.9999997 magnetization
augmentation part 8.7976164 magnetization
free energy = -0.869688328255E+02 energy without entropy= -0.860981321169E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201 0.7089 0.6991
(the norm of the test charge is 1.0000)
1-112.1398 2 -79.6910 3 -41.3389 4 -41.9628 5 -41.3920
6 -42.8875 7 -41.5944 8 -42.4947 9 -42.8996 10 -45.9585
11 -41.4528 12 -41.2650 13 -41.5971 14 -42.5269 15 -40.7267
16 -41.2456 17 -41.2112 18 -41.3757 19 -40.7025 20 -41.5702
21 -42.8047 22 -41.4586 23 -41.2435 24 -41.5106 25 -41.6017
26 -41.3299 27 -41.2785 28 -41.2467 29 -75.2571 30 -74.7339
31 -74.7929 32 -74.7999 33 -61.9010 34 -60.1334 35 -62.5437
36 -59.8235 37 -61.7753 38 -62.7381 39 -62.7042 40 -62.5338
E-fermi : -5.5260 XC(G=0): -2.5041 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.6758 2.00000
2 -26.6223 2.00000
3 -26.6054 2.00000
4 -26.4548 2.00000
5 -26.3648 2.00000
6 -23.8803 2.00000
7 -20.3842 2.00000
8 -17.2664 2.00000
9 -17.0118 2.00000
10 -16.9974 2.00000
11 -16.5282 2.00000
12 -16.3763 2.00000
13 -15.9389 2.00000
14 -15.9138 2.00000
15 -14.0459 2.00000
16 -14.0067 2.00000
17 -13.9997 2.00000
18 -13.9278 2.00000
19 -11.8293 2.00000
20 -10.6138 2.00000
21 -10.2733 2.00000
22 -10.0745 2.00000
23 -9.9655 2.00000
24 -9.9082 2.00000
25 -9.6593 2.00000
26 -9.5461 2.00000
27 -9.4139 2.00000
28 -8.0215 2.00000
29 -7.8084 2.00000
30 -7.6446 2.00000
31 -7.5708 2.00000
32 -5.8958 2.02521
33 -5.7388 2.06118
34 -5.7099 2.02927
35 -5.6903 1.99085
36 -5.6675 1.92498
37 -5.6583 1.89160
38 -5.6424 1.82398
39 -5.6243 1.73089
40 -5.6162 1.68409
41 -5.6076 1.63107
42 -5.5969 1.56079
43 -5.5783 1.42691
44 -5.5732 1.38811
45 -5.5579 1.26667
46 -5.5448 1.15895
47 -5.5382 1.10359
48 -5.5328 1.05762
49 -5.5294 1.02938
50 -5.5157 0.91348
51 -5.5127 0.88829
52 -5.5012 0.79242
53 -5.4921 0.71784
54 -5.4838 0.65208
55 -5.4807 0.62767
56 -5.4750 0.58360
57 -5.4687 0.53675
58 -5.4650 0.50946
59 -5.4478 0.39135
60 -5.4335 0.30245
61 -5.4171 0.21290
62 -5.4052 0.15649
63 -5.3982 0.12656
64 -5.3893 0.09234
65 -5.3429 -0.02788
66 -5.3096 -0.06334
67 -5.2826 -0.07090
68 -5.2113 -0.04861
69 -5.2093 -0.04770
70 -5.1370 -0.01904
71 -5.1054 -0.01132
72 -3.2771 -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
-25.955 -0.041 0.057 -0.062 -0.005 8.069 0.020 -0.027
-0.041 -25.938 -0.041 -0.047 0.062 0.020 8.061 0.019
0.057 -0.041 -26.007 -0.017 0.070 -0.027 0.019 8.094
-0.062 -0.047 -0.017 -26.055 -0.028 0.030 0.023 0.008
-0.005 0.062 0.070 -0.028 -25.949 0.002 -0.030 -0.034
8.069 0.020 -0.027 0.030 0.002 2.191 -0.005 0.010
0.020 8.061 0.019 0.023 -0.030 -0.005 2.194 -0.007
-0.027 0.019 8.094 0.008 -0.034 0.010 -0.007 2.181
0.030 0.023 0.008 8.117 0.014 -0.012 -0.009 -0.003
0.002 -0.030 -0.034 0.014 8.066 0.000 0.012 0.013
-0.003 -0.004 -0.001 0.001 -0.003 0.009 0.012 0.005
0.010 0.013 0.005 0.003 0.012 -0.016 -0.022 -0.009
-0.001 -0.001 -0.002 -0.000 -0.003 0.008 0.008 0.006
-0.000 0.003 -0.001 -0.001 -0.000 -0.002 -0.012 0.006
0.003 -0.000 0.000 -0.001 -0.001 -0.012 -0.002 -0.003
-0.001 -0.001 -0.003 0.000 -0.005 0.013 0.014 0.011
0.000 0.005 -0.002 -0.001 -0.000 -0.003 -0.019 0.010
0.005 0.000 0.001 -0.002 -0.001 -0.019 -0.003 -0.006
total augmentation occupancy for first ion, spin component: 1
2.003 0.003 0.001 -0.001 0.001 0.011 0.008 0.005 -0.004 0.005 -0.009 -0.010 0.058 -0.020 -0.025 -0.026
0.003 2.003 0.001 -0.001 0.002 0.008 0.013 0.002 -0.004 0.008 -0.011 -0.012 0.069 -0.037 -0.020 -0.033
0.001 0.001 2.002 0.000 0.000 0.005 0.002 0.006 0.000 0.004 -0.004 -0.005 0.036 -0.015 -0.014 -0.017
-0.001 -0.001 0.000 2.002 0.000 -0.004 -0.004 0.000 0.006 0.000 0.003 -0.000 -0.021 0.013 0.010 0.009
0.001 0.002 0.000 0.000 2.003 0.005 0.008 0.004 0.000 0.011 -0.009 -0.011 0.074 -0.030 -0.022 -0.037
0.011 0.008 0.005 -0.004 0.005 0.029 0.016 0.013 -0.015 0.009 -0.033 -0.011 0.198 -0.058 -0.179 -0.059
0.008 0.013 0.002 -0.004 0.008 0.016 0.035 0.001 -0.015 0.021 -0.037 -0.012 0.234 -0.206 -0.052 -0.068
0.005 0.002 0.006 0.000 0.004 0.013 0.001 0.017 0.004 0.016 -0.017 -0.004 0.143 0.058 -0.055 -0.033
-0.004 -0.004 0.000 0.006 0.000 -0.015 -0.015 0.004 0.019 0.007 0.031 0.007 -0.054 0.114 0.120 0.025
0.005 0.008 0.004 0.000 0.011 0.009 0.021 0.016 0.007 0.040 -0.033 -0.007 0.276 -0.053 0.035 -0.065
-0.009 -0.011 -0.004 0.003 -0.009 -0.033 -0.037 -0.017 0.031 -0.033 2.003 0.016 -0.238 0.109 0.113 0.165
-0.010 -0.012 -0.005 -0.000 -0.011 -0.011 -0.012 -0.004 0.007 -0.007 0.016 0.006 -0.103 0.059 0.054 0.034
0.058 0.069 0.036 -0.021 0.074 0.198 0.234 0.143 -0.054 0.276 -0.238 -0.103 2.712 -0.873 -0.713 -0.690
-0.020 -0.037 -0.015 0.013 -0.030 -0.058 -0.206 0.058 0.114 -0.053 0.109 0.059 -0.873 1.465 0.220 0.276
-0.025 -0.020 -0.014 0.010 -0.022 -0.179 -0.052 -0.055 0.120 0.035 0.113 0.054 -0.713 0.220 1.332 0.234
-0.026 -0.033 -0.017 0.009 -0.037 -0.059 -0.068 -0.033 0.025 -0.065 0.165 0.034 -0.690 0.276 0.234 0.211
0.010 0.017 0.010 -0.005 0.015 0.032 0.050 -0.004 -0.035 0.012 -0.080 -0.021 0.276 -0.320 -0.176 -0.103
0.010 0.010 0.006 -0.003 0.012 0.044 0.031 0.007 -0.036 -0.000 -0.076 -0.019 0.235 -0.176 -0.294 -0.091
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald -168.20290 -338.83561 235.99240 30.11917 -123.09323 197.77729
Hartree 1269.65524 879.73199 1673.32074 -15.22271 -47.81539 126.48392
E(xc) -348.37556 -347.02979 -348.40663 0.27591 -0.71146 0.29111
Local -2187.22591 -1586.71027 -2988.70400 16.11374 161.29542 -312.22895
n-local -12.24762 -3.50888 -4.73998 -3.17395 -3.32890 2.47672
augment 189.97085 188.87496 189.54468 0.01748 0.49054 -0.47660
Kinetic 1232.70712 1185.65070 1218.44928 -28.86792 11.53440 -15.55632
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.6109058 -9.7190371 -12.4356549 -0.7382700 -1.6286269 -1.2328167
in kB -5.5119200 -4.6138136 -5.9034443 -0.3504709 -0.7731405 -0.5852418
external PRESSURE = -5.3430593 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.760E+02 -.265E+03 0.941E+02 -.783E+02 0.269E+03 -.967E+02 0.148E+01 -.297E+01 0.188E+01 0.129E-02 -.227E-03 0.227E-02
-.226E+02 0.485E+02 0.238E+01 0.233E+02 -.487E+02 -.207E+01 -.811E+00 0.271E+00 -.357E+00 0.907E-03 0.114E-02 0.539E-03
0.956E+01 0.252E+01 -.784E+01 -.114E+02 -.677E+01 0.101E+02 0.177E+01 0.416E+01 -.216E+01 -.160E-03 -.191E-04 -.164E-03
0.402E+01 0.133E+02 -.107E+02 -.402E+01 -.135E+02 0.112E+02 -.323E-01 0.299E+00 -.713E+00 0.185E-03 0.901E-04 -.458E-04
0.263E+01 -.289E+01 -.153E+01 -.274E+01 0.286E+01 0.142E+01 -.228E-02 0.519E-02 -.123E-01 -.712E-04 -.146E-04 0.726E-04
-.110E+02 0.221E+02 0.296E+02 0.139E+02 -.242E+02 -.338E+02 -.284E+01 0.224E+01 0.404E+01 0.377E-03 -.444E-04 -.202E-04
-.334E+01 -.660E+01 -.283E+01 0.333E+01 0.657E+01 0.274E+01 0.109E-01 0.310E-01 -.161E-01 0.239E-04 -.571E-05 -.153E-03
0.803E+01 0.164E+01 0.201E+02 -.848E+01 0.562E+00 -.251E+02 0.369E+00 -.174E+01 0.395E+01 0.183E-03 0.120E-03 -.262E-04
0.317E+02 -.103E+02 0.987E+01 -.356E+02 0.116E+02 -.109E+02 0.458E+01 -.146E+01 0.107E+01 -.237E-03 0.133E-03 0.556E-04
0.185E+02 0.782E+02 -.107E+02 -.210E+02 -.851E+02 0.111E+02 0.260E+01 0.705E+01 -.390E+00 -.450E-04 0.154E-04 0.446E-04
-.163E+02 0.202E+02 -.137E+02 0.199E+02 -.220E+02 0.168E+02 -.361E+01 0.177E+01 -.308E+01 -.865E-05 0.423E-04 0.582E-04
0.423E+01 0.699E+01 0.185E+01 -.417E+01 -.692E+01 -.173E+01 0.329E-01 -.824E-02 0.109E-01 -.666E-04 0.738E-04 0.303E-04
0.998E+01 0.103E+02 0.249E+01 -.148E+02 -.118E+02 -.353E+01 0.473E+01 0.146E+01 0.104E+01 0.832E-05 0.126E-04 0.565E-04
0.441E+01 0.138E+02 -.820E+01 -.403E+01 -.159E+02 0.128E+02 -.283E+00 0.148E+01 -.328E+01 0.197E-03 0.949E-04 0.411E-05
0.316E+01 0.150E+01 -.615E+01 -.493E+01 -.589E+01 0.753E+01 0.182E+01 0.447E+01 -.143E+01 -.145E-03 -.649E-04 -.790E-04
0.988E+01 0.707E+01 -.297E+01 -.122E+02 -.112E+02 0.499E+01 0.228E+01 0.404E+01 -.199E+01 0.219E-03 -.123E-03 -.442E-04
-.108E+01 -.368E+01 -.480E+00 0.108E+01 0.366E+01 0.469E+00 0.343E-02 0.482E-02 0.105E-01 -.671E-04 0.221E-04 -.210E-03
0.324E+01 -.615E+01 0.363E+00 -.319E+01 0.606E+01 -.263E+00 0.212E-01 -.121E-01 -.212E-01 -.936E-04 -.328E-04 -.118E-03
-.108E+02 -.306E+02 0.732E+01 0.125E+02 0.350E+02 -.880E+01 -.181E+01 -.438E+01 0.155E+01 -.157E-03 -.600E-04 -.903E-04
-.276E+02 -.208E+00 -.310E+01 0.325E+02 0.170E+01 0.414E+01 -.472E+01 -.142E+01 -.102E+01 -.561E-04 0.144E-04 0.100E-03
-.510E+02 -.166E+02 -.460E+02 0.539E+02 0.180E+02 0.484E+02 -.238E+01 -.253E+01 -.203E+01 0.192E-04 -.996E-04 0.688E-04
0.135E+02 0.715E+01 0.935E+01 -.171E+02 -.546E+01 -.123E+02 0.361E+01 -.173E+01 0.300E+01 -.489E-05 0.140E-04 -.522E-05
-.839E+01 -.243E+02 0.118E+02 0.107E+02 0.284E+02 -.138E+02 -.230E+01 -.404E+01 0.204E+01 0.182E-03 -.203E-03 -.594E-04
0.474E+01 0.151E+01 -.125E+00 -.450E+01 -.136E+01 0.271E+00 0.214E-01 0.109E-01 0.677E-01 0.137E-03 0.119E-03 0.793E-04
0.292E+01 -.996E+01 -.102E+01 -.316E+01 0.977E+01 0.866E+00 -.311E-01 -.586E-02 0.196E-01 0.225E-04 -.394E-04 0.166E-03
-.417E+01 -.295E+02 0.960E+01 0.599E+01 0.338E+02 -.118E+02 -.175E+01 -.419E+01 0.219E+01 -.125E-03 -.548E-04 -.126E-03
0.310E+01 0.123E+00 0.112E+01 -.306E+01 -.133E+00 -.106E+01 0.197E-01 -.580E-01 -.229E-01 0.141E-03 0.569E-04 0.113E-03
-.161E+01 -.318E+01 -.413E+00 0.172E+01 0.324E+01 0.454E+00 -.995E-02 0.113E-01 -.147E-01 -.469E-04 -.169E-03 0.263E-03
0.192E+01 0.138E+03 -.494E+02 -.381E+01 -.143E+03 0.514E+02 0.158E+01 0.453E+01 -.219E+01 -.904E-04 0.379E-03 0.349E-03
-.832E+00 0.189E+02 -.101E+02 0.660E+00 -.189E+02 0.100E+02 0.291E+00 0.846E-01 0.996E-01 -.139E-02 0.186E-03 -.566E-03
0.141E+02 -.386E+02 -.144E+01 -.145E+02 0.391E+02 0.147E+01 0.542E+00 -.821E+00 0.341E-01 -.697E-04 -.123E-04 0.425E-03
0.465E+02 0.275E+02 0.634E+02 -.474E+02 -.273E+02 -.655E+02 0.939E+00 -.188E+00 0.211E+01 0.187E-05 -.349E-05 -.609E-03
0.394E+02 0.175E+02 -.145E+02 -.487E+02 -.116E+02 0.283E+02 0.921E+01 -.571E+01 -.137E+02 0.878E-03 -.185E-03 -.723E-05
-.957E+02 -.175E+03 0.143E+02 0.106E+03 0.201E+03 -.170E+02 -.992E+01 -.250E+02 0.264E+01 -.218E-03 0.157E-03 0.127E-03
0.251E+02 0.544E+01 -.153E+02 -.247E+02 -.589E+01 0.154E+02 -.635E+00 0.632E+00 -.145E+00 -.783E-04 0.128E-04 -.309E-03
-.650E+02 0.152E+03 -.754E+02 0.605E+02 -.162E+03 0.730E+02 0.456E+01 0.107E+02 0.261E+01 0.357E-03 -.939E-04 0.577E-03
-.214E+02 0.142E+02 -.419E+01 0.365E+02 -.199E+02 0.887E+01 -.154E+02 0.582E+01 -.479E+01 0.631E-03 0.298E-03 0.385E-03
-.959E+01 0.238E+02 0.324E+01 0.956E+01 -.242E+02 -.356E+01 0.919E-01 0.489E+00 0.567E+00 0.281E-03 -.411E-03 0.838E-03
0.161E+02 -.101E+02 0.773E+01 -.161E+02 0.106E+02 -.750E+01 -.165E+00 -.663E+00 -.314E+00 0.224E-03 0.903E-04 -.249E-03
0.383E+01 0.853E+01 0.613E+01 -.387E+01 -.841E+01 -.630E+01 0.629E-01 -.195E+00 0.267E+00 0.410E-03 -.283E-04 0.102E-03
-----------------------------------------------------------------------------------------------
0.611E+01 0.760E+01 0.847E+01 -.266E-13 -.604E-13 -.471E-13 -.609E+01 -.760E+01 -.848E+01 0.355E-02 0.118E-02 0.384E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.73600 7.41664 7.85737 -0.891938 0.745591 -0.735580
-9.07198 0.01249 24.68811 -0.147651 0.080465 -0.051403
3.40290 4.89042 3.56366 -0.043968 -0.095115 0.055561
2.45823 13.21582 3.75276 -0.027186 0.152397 -0.282376
1.22071 9.53252 8.71066 -0.106426 -0.018271 -0.123692
2.60552 0.55226 9.68894 0.056254 0.148719 -0.073434
7.18489 4.79679 12.48893 -0.000088 0.000683 -0.101166
2.33274 13.99319 1.90912 -0.081112 0.461762 -1.080666
11.02579 3.73705 3.66441 0.608493 -0.093818 0.008262
5.49553 15.48273 0.68725 0.082085 0.135108 0.019962
5.61920 14.39502 4.78622 -0.027286 -0.025867 -0.002169
-0.35691 15.46987 7.35644 0.093519 0.053517 0.134597
6.47769 1.61784 4.06290 -0.069540 0.013007 -0.003120
2.39284 13.68197 2.61356 0.098695 -0.574470 1.354002
6.43049 5.07484 1.51310 0.044965 0.081725 -0.052148
12.39294 5.83893 1.78315 -0.029949 -0.066256 0.028352
7.08725 9.25205 14.66286 0.000483 -0.012716 -0.000159
0.82591 4.98589 6.70869 0.071574 -0.103419 0.078189
6.70409 5.73953 1.28707 -0.033314 0.004631 0.067401
7.17930 1.83182 4.21741 0.126572 0.065209 0.016745
9.08403 6.62142 9.18359 0.508194 -1.186005 0.355018
5.08055 14.65748 4.33232 -0.026490 -0.043098 0.017513
12.73145 6.43660 1.48475 0.029923 0.067684 -0.029196
14.03635 3.02876 -0.84633 0.261596 0.154077 0.213884
2.04021 4.86963 13.94046 -0.270774 -0.194433 -0.132424
3.66485 5.51442 3.23920 0.060640 0.093908 -0.054966
5.55750 11.45258 7.65649 0.062226 -0.068191 0.036676
13.47791 9.21196 5.96689 0.101116 0.074885 0.026638
5.84195 1.43399 0.62334 -0.306071 -0.462854 -0.220291
11.98120 -12.45746 -19.45777 0.116742 0.038610 0.035324
0.98101 19.56698 40.53573 0.126758 -0.351892 0.060681
49.63678 -43.61977 28.58941 0.080597 0.075772 0.054725
2.01600 1.01707 10.54521 -0.040552 0.173192 0.075313
6.25723 2.53379 0.48085 0.074420 0.206840 -0.050601
3.57942 2.41784 4.58500 -0.256217 0.185949 -0.068201
8.44326 5.75511 8.67080 0.050251 0.230852 0.270315
12.10535 3.38585 3.92409 -0.263328 0.098763 -0.102866
37.22292 3.02087 -8.14657 0.061201 0.174470 0.245641
15.56947 3.81634 17.42970 -0.119619 -0.151965 -0.084358
-47.05735 56.91830 -12.45824 0.025207 -0.069447 0.094015
-----------------------------------------------------------------------------------
total drift: 0.019356 0.001735 -0.004350
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -86.9688328255 eV
energy without entropy= -86.0981321169 energy(sigma->0) = -86.67859926
d Force = 0.3856269E+00[ 0.282E+00, 0.489E+00] d Energy = 0.3783533E+00 0.727E-02
d Force = 0.8533470E+01[ 0.725E+01, 0.981E+01] d Ewald = 0.8519706E+01 0.138E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.361E+00 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 43.6723
eigenvalue spectrum of G is458.6248 95.9155 45.1037 25.1011 11.1869 7.7312 3.2094 3.2094 1.3903 1.3903
0.6941 0.1182 0.4039 0.4039 0.6022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 1) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2599871E+00 (-0.3307007E+01)
number of electron 97.9999987 magnetization
augmentation part 8.8471814 magnetization
free energy = -0.872288133983E+02 energy without entropy= -0.863783396765E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 2) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3167336E+01 (-0.7608573E+00)
number of electron 97.9999992 magnetization
augmentation part 8.1086932 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0798
0.0798
free energy = -0.903961489920E+02 energy without entropy= -0.897930778137E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 3) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1319974E+01 (-0.1123028E+01)
number of electron 97.9999985 magnetization
augmentation part 9.6595364 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1334
0.2285 0.0383
free energy = -0.917161234270E+02 energy without entropy= -0.916280090906E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 4) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.5435835E+00 (-0.1304342E+01)
number of electron 97.9999983 magnetization
augmentation part 8.4821300 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1184
0.2732 0.0515 0.0304
free energy = -0.922597069536E+02 energy without entropy= -0.920915182211E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 5) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.4062796E+01 (-0.4280578E+00)
number of electron 97.9999986 magnetization
augmentation part 8.7315802 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0959
0.2533 0.0497 0.0497 0.0307
free energy = -0.881969108674E+02 energy without entropy= -0.878300422170E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 6) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.3632868E+00 (-0.1340681E+00)
number of electron 97.9999986 magnetization
augmentation part 8.7414577 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0860
0.1643 0.1643 0.0517 0.0297 0.0199
free energy = -0.878336240437E+02 energy without entropy= -0.872699355315E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 7) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.2488040E+00 (-0.2213350E+00)
number of electron 97.9999987 magnetization
augmentation part 8.8435930 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1252
0.3043 0.3043 0.0573 0.0388 0.0289 0.0177
free energy = -0.875848199978E+02 energy without entropy= -0.869274089260E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 8) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.6648127E-01 (-0.1025077E+00)
number of electron 97.9999988 magnetization
augmentation part 8.9905305 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1207
0.3321 0.3321 0.0583 0.0451 0.0300 0.0300 0.0172
free energy = -0.875183387236E+02 energy without entropy= -0.867399636900E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 9) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.2389924E+00 (-0.7168934E-01)
number of electron 97.9999984 magnetization
augmentation part 8.8332393 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1177
0.3478 0.3478 0.0768 0.0602 0.0385 0.0174 0.0280 0.0254
free energy = -0.872793463118E+02 energy without entropy= -0.864726248747E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 10) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.6152115E-01 (-0.8077751E-01)
number of electron 98.0000000 magnetization
augmentation part 8.5381140 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1143
0.3518 0.3518 0.1289 0.0651 0.0368 0.0296 0.0296 0.0175 0.0179
free energy = -0.873408674667E+02 energy without entropy= -0.864372672684E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 11) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.4352377E-01 (-0.4170593E-01)
number of electron 97.9999983 magnetization
augmentation part 8.8382779 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1208
0.3451 0.3451 0.2771 0.0670 0.0461 0.0384 0.0276 0.0276 0.0171 0.0171
free energy = -0.872973436921E+02 energy without entropy= -0.864999897832E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 12) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.2280052E-01 (-0.5491013E-01)
number of electron 97.9999992 magnetization
augmentation part 8.7252299 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1248
0.4278 0.3293 0.3293 0.0727 0.0528 0.0384 0.0342 0.0277 0.0265 0.0172
0.0165
free energy = -0.872745431741E+02 energy without entropy= -0.864299746008E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 13) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.1601333E-01 (-0.7247143E-01)
number of electron 97.9999987 magnetization
augmentation part 8.8089651 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1469
0.7526 0.3230 0.3230 0.1091 0.0634 0.0445 0.0386 0.0277 0.0277 0.0199
0.0172 0.0162
free energy = -0.872905565083E+02 energy without entropy= -0.865345754837E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 14) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.7522340E-01 (-0.4430331E-01)
number of electron 97.9999988 magnetization
augmentation part 8.8203329 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1643
1.0091 0.3286 0.3286 0.1456 0.0774 0.0564 0.0426 0.0390 0.0274 0.0274
0.0198 0.0172 0.0163
free energy = -0.872153331078E+02 energy without entropy= -0.863791491373E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 15) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.4081645E-02 (-0.1547437E-01)
number of electron 97.9999986 magnetization
augmentation part 8.8567985 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1810
1.1479 0.3358 0.3358 0.2821 0.1204 0.0646 0.0595 0.0401 0.0401 0.0275
0.0275 0.0197 0.0172 0.0162
free energy = -0.872112514627E+02 energy without entropy= -0.863729600158E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 16) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.4636388E-02 (-0.6078054E-02)
number of electron 97.9999986 magnetization
augmentation part 8.8486729 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1950
1.2775 0.4789 0.3255 0.3255 0.1287 0.0789 0.0641 0.0574 0.0402 0.0402
0.0275 0.0275 0.0197 0.0172 0.0162
free energy = -0.872158878503E+02 energy without entropy= -0.863888783505E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 17) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1181774E-01 (-0.4147689E-02)
number of electron 97.9999986 magnetization
augmentation part 8.8210273 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2091
1.4173 0.6157 0.3180 0.3180 0.1674 0.1281 0.0746 0.0601 0.0576 0.0402
0.0402 0.0275 0.0275 0.0197 0.0172 0.0162
free energy = -0.872040701133E+02 energy without entropy= -0.863533578975E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 18) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.2145679E-02 (-0.3006680E-02)
number of electron 97.9999987 magnetization
augmentation part 8.8183515 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2337
1.6288 0.8148 0.3198 0.3198 0.3009 0.1347 0.0844 0.0691 0.0562 0.0562
0.0402 0.0402 0.0275 0.0275 0.0197 0.0172 0.0162
free energy = -0.872062157919E+02 energy without entropy= -0.863476890212E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 19) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.2255423E-02 (-0.2033758E-02)
number of electron 97.9999987 magnetization
augmentation part 8.8090876 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2586
2.0192 0.8976 0.3870 0.3213 0.3213 0.1489 0.1167 0.0769 0.0645 0.0583
0.0543 0.0402 0.0402 0.0275 0.0275 0.0197 0.0172 0.0162
free energy = -0.872039603690E+02 energy without entropy= -0.863245142841E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 20) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1496078E-02 (-0.1084000E-02)
number of electron 97.9999988 magnetization
augmentation part 8.8042197 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2571
2.1052 0.9129 0.4009 0.3204 0.3204 0.1737 0.1263 0.0870 0.0738 0.0643
0.0578 0.0534 0.0402 0.0402 0.0275 0.0275 0.0197 0.0172 0.0162
free energy = -0.872054564474E+02 energy without entropy= -0.863327834382E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 21) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1475732E-02 (-0.6128814E-03)
number of electron 97.9999988 magnetization
augmentation part 8.8001460 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2499
2.0981 0.8691 0.3788 0.3184 0.3184 0.2410 0.1369 0.1231 0.0809 0.0726
0.0596 0.0596 0.0532 0.0402 0.0402 0.0275 0.0275 0.0197 0.0172 0.0162
free energy = -0.872039807157E+02 energy without entropy= -0.863275519438E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 22) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.7917854E-03 (-0.3608196E-03)
number of electron 97.9999987 magnetization
augmentation part 8.8044480 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2496
2.0962 0.8130 0.3921 0.3921 0.3174 0.3174 0.1678 0.1331 0.1021 0.0793
0.0701 0.0612 0.0588 0.0532 0.0402 0.0402 0.0275 0.0275 0.0197 0.0162
0.0172
free energy = -0.872031889303E+02 energy without entropy= -0.863335544827E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 23) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.4464779E-03 (-0.1991499E-03)
number of electron 97.9999987 magnetization
augmentation part 8.8033548 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2567
2.1169 0.7453 0.5260 0.5260 0.3176 0.3176 0.2358 0.1484 0.1211 0.0877
0.0757 0.0699 0.0595 0.0595 0.0531 0.0402 0.0402 0.0275 0.0275 0.0197
0.0162 0.0172
free energy = -0.872036354083E+02 energy without entropy= -0.863352264192E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 24) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2958287E-04 (-0.8490790E-04)
number of electron 97.9999987 magnetization
augmentation part 8.8028553 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2813
2.2179 0.8061 0.8061 0.6775 0.3175 0.3175 0.3508 0.1608 0.1272 0.1045
0.0816 0.0739 0.0681 0.0596 0.0596 0.0531 0.0402 0.0402 0.0275 0.0275
0.0197 0.0162 0.0172
free energy = -0.872036058254E+02 energy without entropy= -0.863362861001E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 25) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.9505352E-04 (-0.2595581E-03)
number of electron 97.9999988 magnetization
augmentation part 8.7994114 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2828
2.2614 0.8918 0.8918 0.6480 0.3827 0.3177 0.3177 0.1629 0.1286 0.1127
0.0913 0.0808 0.0719 0.0679 0.0594 0.0594 0.0531 0.0402 0.0402 0.0275
0.0275 0.0197 0.0162 0.0172
free energy = -0.872037008789E+02 energy without entropy= -0.863301760639E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 26) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.3339801E-04 (-0.5445178E-04)
number of electron 97.9999988 magnetization
augmentation part 8.8001331 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3039
2.3382 0.9867 0.9867 0.8281 0.4788 0.3178 0.3178 0.2734 0.1631 0.1294
0.1115 0.0876 0.0787 0.0720 0.0674 0.0595 0.0595 0.0531 0.0402 0.0402
0.0275 0.0275 0.0197 0.0162 0.0172
free energy = -0.872037342769E+02 energy without entropy= -0.863302237828E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 27) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) : 0.3235870E-03 (-0.5576561E-04)
number of electron 97.9999988 magnetization
augmentation part 8.8004585 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3091
2.4027 1.1131 1.1131 0.8027 0.5159 0.3176 0.3176 0.2994 0.1630 0.1300
0.1126 0.0172 0.0162 0.0197 0.0275 0.0275 0.0906 0.0402 0.0402 0.0816
0.0771 0.0531 0.0595 0.0595 0.0715 0.0674
free energy = -0.872034106899E+02 energy without entropy= -0.863314964737E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 28) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.4825601E-04 (-0.4580185E-04)
number of electron 97.9999988 magnetization
augmentation part 8.8014869 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3112
2.4476 1.3203 0.8853 0.8853 0.5345 0.3177 0.3177 0.3316 0.2231 0.1641
0.1289 0.1113 0.0883 0.0172 0.0162 0.0197 0.0275 0.0275 0.0402 0.0402
0.0787 0.0729 0.0531 0.0595 0.0595 0.0673 0.0673
free energy = -0.872034589459E+02 energy without entropy= -0.863346832571E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 29) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.2628301E-04 (-0.2339825E-05)
number of electron 97.9999988 magnetization
augmentation part 8.8017698 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3179
2.4850 1.3430 0.8085 0.7890 0.7890 0.4500 0.3177 0.3177 0.2885 0.1749
0.1616 0.1294 0.1117 0.0882 0.0172 0.0162 0.0197 0.0275 0.0275 0.0402
0.0402 0.0788 0.0728 0.0531 0.0595 0.0595 0.0673 0.0673
free energy = -0.872034852289E+02 energy without entropy= -0.863343498892E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 30) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.6643070E-05 (-0.1143256E-04)
number of electron 97.9999988 magnetization
augmentation part 8.8018881 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3545
2.5702 1.5585 1.0735 1.0735 0.8499 0.5293 0.3977 0.3177 0.3177 0.2798
0.1762 0.1618 0.1292 0.1116 0.0882 0.0172 0.0162 0.0197 0.0275 0.0275
0.0402 0.0402 0.0788 0.0728 0.0531 0.0595 0.0595 0.0674 0.0674
free energy = -0.872034918720E+02 energy without entropy= -0.863334949385E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 31) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.2743705E-04 (-0.1377715E-05)
number of electron 97.9999988 magnetization
augmentation part 8.8016519 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3822
2.7260 1.9955 1.0246 0.9764 0.9764 0.6691 0.4791 0.3177 0.3177 0.3910
0.2799 0.1744 0.1618 0.1293 0.1116 0.0882 0.0172 0.0162 0.0197 0.0275
0.0275 0.0402 0.0402 0.0788 0.0728 0.0531 0.0595 0.0595 0.0673 0.0673
free energy = -0.872035193090E+02 energy without entropy= -0.863334311938E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 32) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.2692340E-04 (-0.4099655E-06)
number of electron 97.9999987 magnetization
augmentation part 8.8018320 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4070
2.8936 2.2172 1.1044 1.0061 0.8975 0.8975 0.4994 0.4994 0.3177 0.3177
0.3740 0.2790 0.1745 0.1618 0.1293 0.1116 0.0882 0.0172 0.0162 0.0197
0.0275 0.0275 0.0402 0.0402 0.0788 0.0728 0.0531 0.0595 0.0595 0.0673
0.0673
free energy = -0.872035462324E+02 energy without entropy= -0.863337032089E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 33) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.1916700E-04 (-0.2700870E-06)
number of electron 97.9999988 magnetization
augmentation part 8.8016864 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4460
3.2206 2.4054 1.3492 1.1244 0.9805 0.9805 0.6765 0.5174 0.3177 0.3177
0.4203 0.3684 0.2797 0.1745 0.1618 0.1293 0.1116 0.0882 0.0172 0.0162
0.0197 0.0275 0.0275 0.0402 0.0402 0.0788 0.0728 0.0531 0.0595 0.0595
0.0673 0.0673
free energy = -0.872035653994E+02 energy without entropy= -0.863335795961E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 34) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.1486703E-04 (-0.2343923E-06)
number of electron 97.9999988 magnetization
augmentation part 8.8016659 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4889
3.8056 2.5159 1.7261 1.1114 0.9892 0.9892 0.8058 0.6783 0.4927 0.3177
0.3177 0.4259 0.3668 0.2796 0.1745 0.1618 0.1293 0.1116 0.0882 0.0172
0.0162 0.0197 0.0275 0.0275 0.0402 0.0402 0.0788 0.0728 0.0531 0.0595
0.0595 0.0673 0.0673
free energy = -0.872035802664E+02 energy without entropy= -0.863336052880E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 35) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.1001833E-04 (-0.2147546E-06)
number of electron 97.9999988 magnetization
augmentation part 8.8017185 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5253
4.4960 2.5944 1.9290 1.2242 1.0135 1.0135 0.8767 0.7130 0.5241 0.3177
0.3177 0.4639 0.4213 0.3646 0.2796 0.1745 0.1618 0.1293 0.1116 0.0882
0.0162 0.0172 0.0197 0.0275 0.0275 0.0402 0.0402 0.0788 0.0728 0.0531
0.0595 0.0595 0.0673 0.0673
free energy = -0.872035902848E+02 energy without entropy= -0.863337510493E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 36) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.3799172E-05 (-0.8357283E-07)
number of electron 97.9999988 magnetization
augmentation part 8.8017185 magnetization
free energy = -0.872035940839E+02 energy without entropy= -0.863337619816E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201 0.7089 0.6991
(the norm of the test charge is 1.0000)
1-112.1428 2 -79.6841 3 -41.3034 4 -42.1208 5 -41.3841
6 -42.8630 7 -41.5872 8 -42.5662 9 -43.0196 10 -45.8962
11 -41.4864 12 -41.2545 13 -41.5650 14 -42.6164 15 -40.7463
16 -41.2343 17 -41.2020 18 -41.3655 19 -40.7227 20 -41.5384
21 -42.6748 22 -41.4928 23 -41.2321 24 -41.4968 25 -41.6084
26 -41.2964 27 -41.2724 28 -41.2361 29 -75.1595 30 -74.7250
31 -74.7874 32 -74.7769 33 -61.8913 34 -60.0424 35 -62.5307
36 -59.7841 37 -61.7376 38 -62.7315 39 -62.6954 40 -62.5213
E-fermi : -5.5196 XC(G=0): -2.5011 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.6787 2.00000
2 -26.6341 2.00000
3 -26.5907 2.00000
4 -26.4524 2.00000
5 -26.3602 2.00000
6 -23.7915 2.00000
7 -20.3780 2.00000
8 -17.2277 2.00000
9 -17.0050 2.00000
10 -16.9898 2.00000
11 -16.4623 2.00000
12 -16.2624 2.00000
13 -15.9900 2.00000
14 -15.9185 2.00000
15 -14.0348 2.00000
16 -13.9958 2.00000
17 -13.9923 2.00000
18 -13.9270 2.00000
19 -12.0629 2.00000
20 -10.6068 2.00000
21 -10.3774 2.00000
22 -10.0459 2.00000
23 -9.9572 2.00000
24 -9.9138 2.00000
25 -9.5804 2.00000
26 -9.5287 2.00000
27 -9.3492 2.00000
28 -7.9503 2.00000
29 -7.7972 2.00000
30 -7.6313 2.00000
31 -7.5050 2.00000
32 -5.9031 2.02069
33 -5.7380 2.06445
34 -5.7145 2.04458
35 -5.6874 1.99880
36 -5.6636 1.93337
37 -5.6535 1.89744
38 -5.6396 1.84020
39 -5.6156 1.71813
40 -5.6083 1.67515
41 -5.5996 1.62059
42 -5.5899 1.55607
43 -5.5704 1.41516
44 -5.5673 1.39120
45 -5.5513 1.26420
46 -5.5378 1.15353
47 -5.5313 1.09896
48 -5.5260 1.05441
49 -5.5221 1.02154
50 -5.5090 0.91039
51 -5.5071 0.89427
52 -5.4938 0.78341
53 -5.4866 0.72527
54 -5.4775 0.65236
55 -5.4742 0.62644
56 -5.4685 0.58257
57 -5.4632 0.54298
58 -5.4585 0.50898
59 -5.4435 0.40483
60 -5.4287 0.31201
61 -5.4105 0.21207
62 -5.3963 0.14537
63 -5.3924 0.12883
64 -5.3816 0.08751
65 -5.3343 -0.03139
66 -5.2844 -0.07014
67 -5.2494 -0.06679
68 -5.1970 -0.04493
69 -5.1930 -0.04310
70 -5.1210 -0.01635
71 -5.1073 -0.01304
72 -3.3321 -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
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald -170.82568 -338.51699 234.95508 32.66847 -121.27976 194.41969
Hartree 1265.79675 881.28050 1673.40062 -14.53268 -46.09564 125.24734
E(xc) -348.39763 -347.06754 -348.39285 0.29665 -0.71151 0.29420
Local -2179.73731 -1588.66693 -2988.53281 12.73597 158.06672 -308.57514
n-local -12.99911 -3.31324 -5.28163 -3.45428 -3.54196 2.08795
augment 189.94952 188.84739 189.53543 0.04847 0.51229 -0.43432
Kinetic 1232.67937 1185.41341 1219.20577 -28.86665 11.24965 -14.31767
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.4262333 -9.9155246 -13.0025233 -1.1040563 -1.8002210 -1.2779659
in kB -5.4242524 -4.7070900 -6.1725476 -0.5241167 -0.8545995 -0.6066750
external PRESSURE = -5.4346300 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.722E+02 -.265E+03 0.920E+02 -.741E+02 0.269E+03 -.943E+02 0.106E+01 -.339E+01 0.165E+01 0.644E-03 -.227E-02 0.130E-03
-.231E+02 0.486E+02 0.303E+01 0.238E+02 -.488E+02 -.276E+01 -.855E+00 0.230E+00 -.315E+00 -.254E-03 0.675E-03 -.504E-03
0.973E+01 0.265E+01 -.788E+01 -.115E+02 -.673E+01 0.100E+02 0.174E+01 0.411E+01 -.216E+01 0.204E-04 -.643E-03 0.273E-03
0.411E+01 0.136E+02 -.121E+02 -.410E+01 -.138E+02 0.128E+02 -.351E-01 0.372E+00 -.982E+00 0.186E-03 0.138E-03 0.490E-03
0.264E+01 -.288E+01 -.152E+01 -.274E+01 0.285E+01 0.140E+01 -.267E-02 0.527E-02 -.130E-01 -.796E-04 -.177E-03 -.768E-04
-.111E+02 0.210E+02 0.301E+02 0.140E+02 -.230E+02 -.342E+02 -.287E+01 0.210E+01 0.408E+01 0.152E-03 0.144E-03 -.256E-03
-.333E+01 -.655E+01 -.290E+01 0.332E+01 0.652E+01 0.282E+01 0.113E-01 0.317E-01 -.175E-01 0.112E-03 -.445E-04 -.303E-04
0.795E+01 0.176E+01 0.194E+02 -.834E+01 0.115E+00 -.236E+02 0.345E+00 -.159E+01 0.351E+01 0.109E-03 0.640E-03 -.617E-03
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0.189E+02 0.779E+02 -.975E+01 -.215E+02 -.848E+02 0.101E+02 0.264E+01 0.703E+01 -.297E+00 0.108E-03 0.323E-03 0.158E-03
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0.424E+01 0.697E+01 0.193E+01 -.418E+01 -.691E+01 -.181E+01 0.335E-01 -.883E-02 0.970E-02 -.510E-04 0.377E-03 -.489E-04
0.982E+01 0.103E+02 0.242E+01 -.145E+02 -.118E+02 -.346E+01 0.470E+01 0.145E+01 0.105E+01 -.420E-03 0.342E-03 0.133E-03
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0.320E+01 -.610E+01 0.547E+00 -.315E+01 0.601E+01 -.433E+00 0.206E-01 -.111E-01 -.193E-01 -.686E-04 -.201E-03 -.180E-03
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-.512E+02 -.153E+02 -.442E+02 0.541E+02 0.165E+02 0.464E+02 -.259E+01 -.246E+01 -.207E+01 0.317E-04 -.169E-03 0.350E-04
0.135E+02 0.715E+01 0.939E+01 -.172E+02 -.540E+01 -.124E+02 0.363E+01 -.176E+01 0.302E+01 0.112E-03 0.804E-03 0.193E-03
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0.487E+01 0.155E+01 0.153E+00 -.461E+01 -.140E+01 0.413E-01 0.242E-01 0.126E-01 0.740E-01 -.105E-03 0.200E-03 0.134E-03
0.282E+01 -.994E+01 -.132E+01 -.306E+01 0.975E+01 0.113E+01 -.314E-01 -.533E-02 0.158E-01 -.701E-04 -.221E-04 0.787E-04
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0.304E+01 0.186E+00 0.116E+01 -.300E+01 -.187E+00 -.110E+01 0.187E-01 -.572E-01 -.237E-01 0.748E-04 0.447E-04 0.280E-04
-.159E+01 -.316E+01 -.411E+00 0.170E+01 0.323E+01 0.458E+00 -.959E-02 0.114E-01 -.143E-01 0.127E-04 -.339E-03 0.121E-03
0.223E+01 0.139E+03 -.489E+02 -.398E+01 -.143E+03 0.511E+02 0.148E+01 0.453E+01 -.230E+01 0.355E-03 0.138E-02 0.124E-02
-.571E+00 0.189E+02 -.996E+01 0.404E+00 -.189E+02 0.991E+01 0.283E+00 0.799E-01 0.718E-01 -.302E-03 0.911E-03 -.563E-03
0.142E+02 -.387E+02 -.125E+01 -.147E+02 0.392E+02 0.122E+01 0.564E+00 -.816E+00 0.118E+00 -.515E-03 -.182E-03 -.241E-03
0.447E+02 0.273E+02 0.604E+02 -.454E+02 -.270E+02 -.622E+02 0.701E+00 -.238E+00 0.173E+01 0.319E-03 0.866E-03 -.209E-03
0.401E+02 0.182E+02 -.146E+02 -.495E+02 -.128E+02 0.285E+02 0.935E+01 -.527E+01 -.138E+02 0.161E-03 0.682E-03 -.493E-03
-.947E+02 -.176E+03 0.152E+02 0.105E+03 0.201E+03 -.180E+02 -.974E+01 -.250E+02 0.282E+01 0.126E-03 0.599E-03 0.775E-03
0.256E+02 0.513E+01 -.150E+02 -.253E+02 -.553E+01 0.151E+02 -.509E+00 0.567E+00 -.882E-01 0.250E-03 0.874E-03 0.275E-03
-.615E+02 0.150E+03 -.753E+02 0.564E+02 -.160E+03 0.731E+02 0.519E+01 0.976E+01 0.255E+01 0.159E-03 -.559E-03 0.132E-03
-.221E+02 0.145E+02 -.483E+01 0.375E+02 -.204E+02 0.984E+01 -.153E+02 0.589E+01 -.504E+01 0.156E-03 0.484E-03 0.271E-03
-.919E+01 0.248E+02 0.378E+01 0.909E+01 -.253E+02 -.419E+01 0.204E+00 0.767E+00 0.694E+00 -.273E-03 0.650E-04 -.345E-03
0.149E+02 -.966E+01 0.736E+01 -.147E+02 0.102E+02 -.701E+01 -.379E+00 -.644E+00 -.507E+00 -.689E-03 0.332E-04 0.101E-02
0.387E+01 0.850E+01 0.609E+01 -.390E+01 -.838E+01 -.626E+01 0.581E-01 -.193E+00 0.262E+00 -.174E-03 -.252E-03 0.106E-03
-----------------------------------------------------------------------------------------------
0.585E+01 0.846E+01 0.909E+01 0.657E-13 0.107E-13 -.604E-13 -.585E+01 -.846E+01 -.909E+01 0.174E-02 0.364E-02 0.295E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.73600 7.41664 7.85737 -0.790782 0.674942 -0.635044
-9.10179 -0.00827 24.69240 -0.160979 0.067295 -0.037750
3.40326 4.88681 3.56602 0.008853 0.028130 -0.008217
2.44682 13.24837 3.71892 -0.020978 0.155157 -0.346623
1.21831 9.52950 8.70655 -0.111467 -0.019019 -0.129085
2.61795 0.56579 9.68498 0.047152 0.155055 -0.047730
7.18515 4.79702 12.48546 0.001221 0.002339 -0.105377
2.33261 13.98184 1.91297 -0.043882 0.285210 -0.695184
11.03398 3.74390 3.64699 0.274643 0.016424 -0.079323
5.49811 15.48872 0.68188 0.086420 0.150205 0.011932
5.61718 14.39170 4.78613 0.036304 -0.058791 0.052257
-0.35761 15.47937 7.36986 0.091496 0.053865 0.134146
6.47759 1.61931 4.06255 -0.009583 0.032328 0.009250
2.39745 13.65219 2.64195 0.057897 -0.400867 1.033258
6.43198 5.07861 1.51171 -0.032579 -0.108712 0.011487
12.39322 5.83601 1.78346 -0.004085 -0.022871 0.006134
7.08715 9.25106 14.66440 0.000722 -0.012640 -0.000184
0.82243 4.98978 6.73588 0.066830 -0.095417 0.094491
6.70280 5.73838 1.28890 0.044861 0.196529 0.003945
7.18067 1.83348 4.21906 0.065532 0.045518 0.004645
9.13297 6.54506 9.20799 0.317516 -1.240645 0.169419
5.08089 14.65512 4.33426 -0.089246 -0.009101 -0.037171
12.73076 6.43605 1.48470 0.004660 0.025243 -0.007695
14.05446 3.03823 -0.82135 0.286372 0.166467 0.268937
2.02108 4.85882 13.91619 -0.279518 -0.195350 -0.170512
3.66497 5.51367 3.23687 0.005736 -0.032710 0.009343
5.56552 11.45643 7.66642 0.057992 -0.057908 0.039346
13.48895 9.21386 5.97391 0.106435 0.074615 0.032231
5.85014 1.43872 0.63092 -0.270038 -0.443415 -0.173484
11.99885 -12.44852 -19.47140 0.115362 0.035400 0.025990
1.00190 19.55945 40.55307 0.130186 -0.348333 0.089340
49.62859 -43.62523 28.56386 0.023955 0.050977 -0.025802
2.02094 1.00243 10.55192 -0.011263 0.166010 0.065223
6.26132 2.53872 0.48569 0.081227 0.190219 -0.025298
3.61106 2.39682 4.59632 -0.201612 0.164199 -0.038572
8.42793 5.74954 8.67882 0.097623 0.272551 0.306055
12.09486 3.39373 3.91545 0.082934 -0.011594 -0.027820
37.23511 3.06694 -8.13575 0.112727 0.260627 0.285155
15.52450 3.80800 17.40621 -0.201613 -0.144132 -0.153194
-47.05610 56.91556 -12.45616 0.022972 -0.067798 0.091482
-----------------------------------------------------------------------------------
total drift: 0.007591 0.003389 -0.001647
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -87.2035940839 eV
energy without entropy= -86.3337619816 energy(sigma->0) = -86.91365005
d Force = 0.2346794E+00[ 0.232E+00, 0.238E+00] d Energy = 0.2347613E+00-0.818E-04
d Force = 0.3343023E+01[ 0.316E+01, 0.352E+01] d Ewald = 0.3341485E+01 0.154E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.259E+00 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 37.6946
eigenvalue spectrum of G is406.0011 73.1340 43.5987 18.9870 11.3949 3.5821 2.3523 1.6584 1.6584 0.4562
0.6562 0.3252 0.3252 0.1081 1.1812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1029459E+00 (-0.1147505E+01)
number of electron 97.9999979 magnetization
augmentation part 8.8032153 magnetization
free energy = -0.873065361522E+02 energy without entropy= -0.864468105337E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 2) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.7819562E+00 (-0.2047675E+00)
number of electron 97.9999986 magnetization
augmentation part 8.6696691 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0478
0.0478
free energy = -0.880884923965E+02 energy without entropy= -0.873126945068E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 3) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.4217380E+00 (-0.2530421E+00)
number of electron 97.9999972 magnetization
augmentation part 9.0918228 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0550
0.0896 0.0204
free energy = -0.876667543568E+02 energy without entropy= -0.870942935332E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 4) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.2513885E+00 (-0.1316553E+00)
number of electron 97.9999983 magnetization
augmentation part 8.7325597 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0602
0.1266 0.0365 0.0176
free energy = -0.874153658414E+02 energy without entropy= -0.866322942540E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 5) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.5980625E-01 (-0.5025380E-01)
number of electron 97.9999977 magnetization
augmentation part 8.7757137 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0729
0.1935 0.0560 0.0263 0.0157
free energy = -0.873555595890E+02 energy without entropy= -0.865296101854E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 6) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.1302262E-01 (-0.2970289E-01)
number of electron 97.9999979 magnetization
augmentation part 8.7984888 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1022
0.3558 0.0755 0.0421 0.0215 0.0159
free energy = -0.873425369657E+02 energy without entropy= -0.865134220172E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 7) ---------------------------------------
eigenvalue-minimisations : 234
total energy-change (2. order) :-0.1168806E+00 (-0.7120505E-01)
number of electron 97.9999982 magnetization
augmentation part 8.9259031 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1370
0.6188 0.0917 0.0513 0.0255 0.0156 0.0192
free energy = -0.874594175593E+02 energy without entropy= -0.866829673757E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 8) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.6494585E-01 (-0.5511170E-01)
number of electron 97.9999970 magnetization
augmentation part 8.8735717 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1304
0.6790 0.0949 0.0551 0.0287 0.0220 0.0155 0.0178
free energy = -0.873944717091E+02 energy without entropy= -0.866233800655E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 9) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.8201840E-01 (-0.3702297E-01)
number of electron 97.9999983 magnetization
augmentation part 8.7350798 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1252
0.7017 0.1018 0.0764 0.0432 0.0268 0.0201 0.0153 0.0166
free energy = -0.873124533086E+02 energy without entropy= -0.864484555562E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 10) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.1800587E-01 (-0.1884241E-01)
number of electron 97.9999976 magnetization
augmentation part 8.8846631 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1303
0.7161 0.2116 0.0916 0.0482 0.0310 0.0236 0.0192 0.0160 0.0150
free energy = -0.873304591812E+02 energy without entropy= -0.865077918329E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 11) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.6325001E-02 (-0.1223164E-01)
number of electron 97.9999980 magnetization
augmentation part 8.7665034 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1361
0.7319 0.3421 0.0934 0.0465 0.0465 0.0275 0.0229 0.0190 0.0159 0.0150
free energy = -0.873241341802E+02 energy without entropy= -0.864307917307E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 12) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.8471295E-02 (-0.7658373E-02)
number of electron 97.9999978 magnetization
augmentation part 8.8359293 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1730
0.8572 0.6967 0.0980 0.0753 0.0507 0.0298 0.0249 0.0205 0.0185 0.0159
0.0149
free energy = -0.873326054751E+02 energy without entropy= -0.865115594804E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 13) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.1015318E-02 (-0.1493776E-01)
number of electron 97.9999977 magnetization
augmentation part 8.8190138 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2104
1.3907 0.7219 0.1105 0.0863 0.0516 0.0407 0.0296 0.0243 0.0200 0.0183
0.0159 0.0149
free energy = -0.873336207935E+02 energy without entropy= -0.864717676642E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 14) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.1742911E-01 (-0.6435246E-02)
number of electron 97.9999979 magnetization
augmentation part 8.8359852 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2249
1.6905 0.7297 0.1293 0.0920 0.0738 0.0502 0.0361 0.0291 0.0244 0.0200
0.0183 0.0149 0.0159
free energy = -0.873161916824E+02 energy without entropy= -0.864349912321E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 15) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1243529E-03 (-0.2738503E-02)
number of electron 97.9999979 magnetization
augmentation part 8.7850470 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2335
1.9016 0.7275 0.1870 0.1111 0.0846 0.0526 0.0466 0.0349 0.0292 0.0243
0.0200 0.0183 0.0149 0.0159
free energy = -0.873160673295E+02 energy without entropy= -0.864575268565E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 16) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.1431695E-02 (-0.2170514E-02)
number of electron 97.9999979 magnetization
augmentation part 8.8167846 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2385
2.0220 0.7230 0.2913 0.1243 0.0900 0.0742 0.0512 0.0445 0.0341 0.0291
0.0243 0.0200 0.0183 0.0149 0.0159
free energy = -0.873146356342E+02 energy without entropy= -0.864483542969E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 17) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.7617254E-03 (-0.2124555E-02)
number of electron 97.9999979 magnetization
augmentation part 8.8118191 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2575
2.1466 0.6601 0.6601 0.1527 0.1060 0.0835 0.0605 0.0507 0.0431 0.0343
0.0291 0.0243 0.0200 0.0183 0.0149 0.0159
free energy = -0.873153973596E+02 energy without entropy= -0.864472098314E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 18) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.3267246E-03 (-0.1274215E-02)
number of electron 97.9999979 magnetization
augmentation part 8.8054292 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2621
2.2127 0.7379 0.7379 0.1702 0.1129 0.0930 0.0814 0.0585 0.0505 0.0432
0.0342 0.0291 0.0243 0.0149 0.0159 0.0200 0.0183
free energy = -0.873150706350E+02 energy without entropy= -0.864389867755E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 19) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.7541448E-03 (-0.4436196E-03)
number of electron 97.9999979 magnetization
augmentation part 8.8040192 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2630
2.2521 0.7683 0.7683 0.2281 0.1447 0.1081 0.0845 0.0727 0.0571 0.0505
0.0432 0.0342 0.0291 0.0243 0.0149 0.0159 0.0200 0.0183
free energy = -0.873143164902E+02 energy without entropy= -0.864402106692E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 20) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1294467E-03 (-0.8459945E-04)
number of electron 97.9999979 magnetization
augmentation part 8.8022670 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2763
2.2815 0.8128 0.8128 0.4691 0.1755 0.1290 0.1064 0.0837 0.0709 0.0571
0.0505 0.0432 0.0342 0.0291 0.0243 0.0149 0.0159 0.0200 0.0183
free energy = -0.873141870436E+02 energy without entropy= -0.864418919717E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 21) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.2343915E-03 (-0.5680811E-04)
number of electron 97.9999979 magnetization
augmentation part 8.8026783 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2783
2.3024 0.8613 0.8613 0.5698 0.1850 0.1363 0.1081 0.0846 0.0799 0.0693
0.0570 0.0505 0.0432 0.0342 0.0291 0.0243 0.0149 0.0159 0.0200 0.0183
free energy = -0.873144214350E+02 energy without entropy= -0.864427587903E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 22) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) : 0.1980942E-03 (-0.4216556E-04)
number of electron 97.9999979 magnetization
augmentation part 8.8037601 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2930
2.3406 0.9153 0.9153 0.6948 0.3422 0.1775 0.1302 0.1064 0.0838 0.0731
0.0672 0.0570 0.0505 0.0432 0.0342 0.0291 0.0243 0.0149 0.0159 0.0200
0.0183
free energy = -0.873142233409E+02 energy without entropy= -0.864420556653E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 23) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.6386052E-04 (-0.9299958E-05)
number of electron 97.9999979 magnetization
augmentation part 8.8034992 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3060
2.4024 1.0426 1.0426 0.7798 0.4305 0.1797 0.1314 0.1067 0.0876 0.0840
0.0722 0.0660 0.0570 0.0505 0.0432 0.0342 0.0291 0.0243 0.0149 0.0159
0.0200 0.0183
free energy = -0.873142872014E+02 energy without entropy= -0.864418365354E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 24) ---------------------------------------
eigenvalue-minimisations : 90
total energy-change (2. order) : 0.4451928E-04 (-0.5960038E-05)
number of electron 97.9999979 magnetization
augmentation part 8.8035823 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3081
2.4182 1.0568 1.0568 0.8174 0.4516 0.2518 0.1794 0.1324 0.1070 0.0838
0.0848 0.0718 0.0660 0.0570 0.0505 0.0432 0.0342 0.0291 0.0243 0.0149
0.0159 0.0200 0.0183
free energy = -0.873142426821E+02 energy without entropy= -0.864423294816E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 25) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.1864210E-04 (-0.2427191E-05)
number of electron 97.9999979 magnetization
augmentation part 8.8032858 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3193
2.4429 1.1933 0.9595 0.9595 0.5972 0.3966 0.1796 0.1322 0.1068 0.0899
0.0834 0.0766 0.0715 0.0659 0.0570 0.0505 0.0432 0.0342 0.0291 0.0243
0.0149 0.0159 0.0200 0.0183
free energy = -0.873142613242E+02 energy without entropy= -0.864425560429E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 26) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) : 0.1050924E-05 (-0.1543393E-05)
number of electron 97.9999979 magnetization
augmentation part 8.8032858 magnetization
free energy = -0.873142602733E+02 energy without entropy= -0.864424626954E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201 0.7089 0.6991
(the norm of the test charge is 1.0000)
1-112.1454 2 -79.6854 3 -41.3041 4 -42.1515 5 -41.3827
6 -42.8757 7 -41.5878 8 -42.5569 9 -43.0258 10 -45.8837
11 -41.4775 12 -41.2535 13 -41.5559 14 -42.6093 15 -40.7330
16 -41.2443 17 -41.2026 18 -41.3645 19 -40.7096 20 -41.5295
21 -42.7041 22 -41.4832 23 -41.2417 24 -41.4997 25 -41.6155
26 -41.2972 27 -41.2701 28 -41.2345 29 -75.1102 30 -74.7241
31 -74.7876 32 -74.7703 33 -61.8755 34 -60.0076 35 -62.5340
36 -59.7426 37 -61.7354 38 -62.7333 39 -62.6965 40 -62.5224
E-fermi : -5.5200 XC(G=0): -2.5012 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.6832 2.00000
2 -26.6400 2.00000
3 -26.5853 2.00000
4 -26.4541 2.00000
5 -26.3598 2.00000
6 -23.7352 2.00000
7 -20.3786 2.00000
8 -17.2077 2.00000
9 -17.0050 2.00000
10 -16.9887 2.00000
11 -16.4447 2.00000
12 -16.2658 2.00000
13 -15.9928 2.00000
14 -15.9200 2.00000
15 -14.0346 2.00000
16 -13.9956 2.00000
17 -13.9925 2.00000
18 -13.9254 2.00000
19 -12.0924 2.00000
20 -10.5962 2.00000
21 -10.4524 2.00000
22 -10.0460 2.00000
23 -9.9644 2.00000
24 -9.9074 2.00000
25 -9.5483 2.00000
26 -9.4901 2.00000
27 -9.3056 2.00000
28 -7.9034 2.00000
29 -7.7963 2.00000
30 -7.6203 2.00000
31 -7.4830 2.00000
32 -5.9105 2.01857
33 -5.7358 2.06304
34 -5.7165 2.04648
35 -5.6884 2.00016
36 -5.6644 1.93461
37 -5.6553 1.90302
38 -5.6399 1.83950
39 -5.6175 1.72650
40 -5.6091 1.67741
41 -5.6004 1.62360
42 -5.5905 1.55753
43 -5.5694 1.40431
44 -5.5677 1.39165
45 -5.5510 1.25877
46 -5.5383 1.15430
47 -5.5319 1.10099
48 -5.5262 1.05243
49 -5.5218 1.01539
50 -5.5093 0.91025
51 -5.5080 0.89850
52 -5.4945 0.78599
53 -5.4870 0.72526
54 -5.4779 0.65225
55 -5.4743 0.62444
56 -5.4681 0.57662
57 -5.4632 0.54071
58 -5.4599 0.51587
59 -5.4443 0.40778
60 -5.4299 0.31655
61 -5.4099 0.20695
62 -5.3963 0.14404
63 -5.3899 0.11748
64 -5.3803 0.08157
65 -5.3324 -0.03478
66 -5.2813 -0.07060
67 -5.2463 -0.06571
68 -5.1916 -0.04228
69 -5.1767 -0.03566
70 -5.1030 -0.01204
71 -5.1001 -0.01145
72 -3.3622 -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
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-0.037 -25.935 -0.046 -0.055 0.072 0.018 8.060 0.022
0.067 -0.046 -26.009 -0.015 0.077 -0.032 0.022 8.095
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald -166.98817 -345.40117 237.14472 31.25415 -124.51176 194.30821
Hartree 1268.42108 875.93807 1675.82572 -16.56483 -49.59645 125.51373
E(xc) -348.41163 -347.09120 -348.40413 0.29555 -0.71307 0.29397
Local -2185.73194 -1576.60678 -2993.41623 16.60702 165.15285 -309.34869
n-local -13.22357 -3.52446 -5.40367 -3.61980 -3.82996 1.94856
augment 189.92372 188.86116 189.51672 0.07497 0.54403 -0.42921
Kinetic 1232.50951 1185.65506 1219.58385 -29.07413 11.38894 -13.48432
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.3931291 -10.0614640 -13.0451604 -1.0270797 -1.5654206 -1.1977542
in kB -5.4085372 -4.7763702 -6.1927882 -0.4875745 -0.7431352 -0.5685969
external PRESSURE = -5.4592319 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.717E+02 -.264E+03 0.925E+02 -.733E+02 0.268E+03 -.946E+02 0.819E+00 -.355E+01 0.152E+01 0.505E-02 -.542E-02 0.208E-01
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0.263E+01 -.286E+01 -.153E+01 -.274E+01 0.284E+01 0.142E+01 -.257E-02 0.522E-02 -.129E-01 -.771E-04 -.888E-03 0.892E-03
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0.319E+01 0.170E+01 -.598E+01 -.503E+01 -.632E+01 0.739E+01 0.182E+01 0.455E+01 -.141E+01 0.552E-03 0.983E-03 -.189E-02
0.994E+01 0.698E+01 -.294E+01 -.122E+02 -.111E+02 0.495E+01 0.227E+01 0.405E+01 -.198E+01 -.387E-03 0.709E-03 -.220E-02
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0.324E+01 -.616E+01 0.469E+00 -.319E+01 0.607E+01 -.367E+00 0.211E-01 -.117E-01 -.205E-01 -.410E-03 0.485E-03 0.254E-02
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-.277E+02 -.174E+00 -.317E+01 0.324E+02 0.163E+01 0.418E+01 -.470E+01 -.141E+01 -.100E+01 0.151E-03 -.395E-04 0.107E-02
-.514E+02 -.152E+02 -.440E+02 0.546E+02 0.166E+02 0.464E+02 -.278E+01 -.256E+01 -.218E+01 0.929E-03 -.131E-02 0.254E-02
0.135E+02 0.714E+01 0.937E+01 -.172E+02 -.543E+01 -.124E+02 0.362E+01 -.174E+01 0.300E+01 0.110E-03 -.532E-03 0.946E-03
-.832E+01 -.244E+02 0.117E+02 0.106E+02 0.285E+02 -.138E+02 -.229E+01 -.405E+01 0.203E+01 -.331E-03 0.375E-03 -.199E-02
0.495E+01 0.153E+01 0.207E+00 -.468E+01 -.137E+01 -.232E-02 0.254E-01 0.133E-01 0.750E-01 -.179E-02 0.257E-03 -.284E-02
0.280E+01 -.999E+01 -.135E+01 -.305E+01 0.979E+01 0.116E+01 -.322E-01 -.586E-02 0.159E-01 -.919E-03 0.102E-02 -.208E-02
-.402E+01 -.293E+02 0.966E+01 0.576E+01 0.334E+02 -.118E+02 -.173E+01 -.413E+01 0.218E+01 0.531E-03 0.872E-03 -.159E-04
0.306E+01 0.990E-01 0.113E+01 -.302E+01 -.104E+00 -.107E+01 0.188E-01 -.571E-01 -.235E-01 0.204E-03 0.620E-03 0.926E-03
-.159E+01 -.313E+01 -.449E+00 0.170E+01 0.320E+01 0.487E+00 -.988E-02 0.117E-01 -.150E-01 0.220E-04 -.614E-03 0.136E-02
0.285E+01 0.138E+03 -.475E+02 -.456E+01 -.143E+03 0.494E+02 0.153E+01 0.448E+01 -.214E+01 0.104E-01 0.174E-02 0.770E-02
-.643E+00 0.189E+02 -.998E+01 0.482E+00 -.190E+02 0.993E+01 0.276E+00 0.810E-01 0.675E-01 -.200E-02 0.657E-02 0.330E-02
0.146E+02 -.392E+02 -.111E+01 -.151E+02 0.397E+02 0.108E+01 0.583E+00 -.862E+00 0.125E+00 -.862E-02 0.272E-02 -.880E-03
0.437E+02 0.269E+02 0.583E+02 -.443E+02 -.266E+02 -.599E+02 0.579E+00 -.263E+00 0.152E+01 0.459E-02 0.404E-02 -.858E-02
0.400E+02 0.183E+02 -.145E+02 -.493E+02 -.128E+02 0.284E+02 0.929E+01 -.536E+01 -.138E+02 -.397E-02 0.461E-02 -.315E-02
-.948E+02 -.175E+03 0.149E+02 0.105E+03 0.200E+03 -.177E+02 -.975E+01 -.250E+02 0.279E+01 0.860E-02 0.905E-02 -.240E-02
0.253E+02 0.513E+01 -.149E+02 -.250E+02 -.555E+01 0.149E+02 -.515E+00 0.592E+00 -.768E-01 0.170E-02 -.429E-03 0.409E-02
-.605E+02 0.150E+03 -.754E+02 0.552E+02 -.159E+03 0.730E+02 0.524E+01 0.940E+01 0.259E+01 0.454E-02 -.253E-02 0.120E-01
-.216E+02 0.146E+02 -.497E+01 0.370E+02 -.205E+02 0.999E+01 -.153E+02 0.594E+01 -.505E+01 -.130E-02 0.301E-03 0.252E-02
-.937E+01 0.243E+02 0.373E+01 0.929E+01 -.248E+02 -.417E+01 0.178E+00 0.781E+00 0.707E+00 0.176E-02 -.135E-03 0.675E-02
0.147E+02 -.970E+01 0.749E+01 -.145E+02 0.102E+02 -.713E+01 -.416E+00 -.652E+00 -.511E+00 -.157E-03 0.103E-02 -.453E-02
0.388E+01 0.846E+01 0.611E+01 -.392E+01 -.833E+01 -.629E+01 0.581E-01 -.204E+00 0.277E+00 0.816E-04 0.232E-03 -.231E-02
-----------------------------------------------------------------------------------------------
0.632E+01 0.907E+01 0.932E+01 -.275E-13 -.497E-13 0.382E-13 -.633E+01 -.909E+01 -.935E+01 0.269E-01 0.250E-01 0.327E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.73600 7.41664 7.85737 -0.779559 0.647696 -0.626514
-9.09880 0.00742 24.68840 -0.155255 0.076110 -0.039843
3.40227 4.88809 3.56608 0.011125 0.032930 -0.010762
2.44880 13.24826 3.70877 -0.032193 0.175560 -0.367149
1.21632 9.53030 8.70410 -0.109185 -0.018182 -0.127180
2.61183 0.57775 9.68999 0.080270 0.139873 -0.097054
7.18552 4.79750 12.47817 0.003266 0.004940 -0.111353
2.34148 13.98063 1.90848 -0.027625 0.218713 -0.545530
11.05672 3.73994 3.65101 0.261126 0.023266 -0.087339
5.49629 15.48524 0.68343 0.061102 0.091200 0.006242
5.61651 14.39159 4.78643 -0.002078 -0.039580 0.020284
-0.34927 15.47614 7.36891 0.088788 0.054092 0.128906
6.47915 1.62206 4.06450 0.002038 0.035007 0.011565
2.39108 13.66387 2.65688 0.052693 -0.357205 0.903613
6.43301 5.07954 1.51000 -0.016090 -0.070837 -0.003280
12.39346 5.83830 1.78245 -0.031477 -0.071065 0.029762
7.08720 9.25053 14.66306 0.000576 -0.012557 -0.000231
0.82696 4.98314 6.72829 0.071248 -0.101355 0.084150
6.70254 5.74276 1.29145 0.027900 0.156256 0.017681
7.18342 1.83572 4.21799 0.053244 0.041035 0.001909
9.14793 6.51261 9.22273 0.433595 -1.087535 0.265936
5.07800 14.65352 4.33380 -0.050959 -0.026606 -0.005884
12.73072 6.43699 1.48514 0.031791 0.073594 -0.031624
14.06471 3.04559 -0.81435 0.297363 0.172250 0.277044
2.00910 4.85005 13.91534 -0.286596 -0.202196 -0.170511
3.66608 5.51444 3.23695 0.003594 -0.038657 0.012203
5.56641 11.44845 7.66385 0.057151 -0.061605 0.037126
13.48472 9.22015 5.96425 0.103115 0.078289 0.025104
5.84894 1.43319 0.63222 -0.161995 -0.196283 -0.171009
11.98810 -12.45299 -19.46395 0.111950 0.035602 0.025250
1.00579 19.53220 40.55349 0.138602 -0.364598 0.092334
49.61312 -43.62512 28.54595 -0.003270 0.038489 -0.062935
2.02197 1.02393 10.55405 -0.045303 0.202460 0.131271
6.26275 2.53392 0.49011 0.019338 0.013648 0.005891
3.60194 2.41517 4.59942 -0.203956 0.171737 -0.034144
8.43210 5.75723 8.69075 -0.025192 0.149077 0.210982
12.11647 3.38791 3.91808 0.114522 -0.018529 -0.023616
37.22382 3.05564 -8.13211 0.100666 0.252452 0.282206
15.51938 3.80799 17.40295 -0.216302 -0.145223 -0.151115
-47.05477 56.90970 -12.44762 0.021974 -0.072264 0.097611
-----------------------------------------------------------------------------------
total drift: 0.012493 0.004832 0.000808
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -87.3142602733 eV
energy without entropy= -86.4424626954 energy(sigma->0) = -87.02366108
d Force = 0.1106219E+00[ 0.109E+00, 0.112E+00] d Energy = 0.1106662E+00-0.443E-04
d Force = 0.8574686E+00[ 0.809E+00, 0.906E+00] d Ewald = 0.8570446E+00 0.424E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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= 33.9449
eigenvalue spectrum of G is327.2878100.2875 37.6327 20.3785 11.9346 3.7620 3.0739 1.3485 1.3485 0.6561
0.5270 0.5270 0.3137 0.0479 0.0479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 1) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1699488E+00 (-0.1168231E+01)
number of electron 97.9999997 magnetization
augmentation part 8.8285778 magnetization
free energy = -0.874842101344E+02 energy without entropy= -0.866316015983E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 2) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1371216E+01 (-0.4349580E+00)
number of electron 98.0000001 magnetization
augmentation part 8.3053429 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0533
0.0533
free energy = -0.888554256451E+02 energy without entropy= -0.880999888934E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 3) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.2924898E+00 (-0.3339458E+00)
number of electron 97.9999993 magnetization
augmentation part 9.1682188 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0916
0.1558 0.0274
free energy = -0.891479154327E+02 energy without entropy= -0.888415411875E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 4) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.7737915E-03 (-0.4350095E+00)
number of electron 98.0000006 magnetization
augmentation part 9.0130455 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0851
0.1980 0.0349 0.0224
free energy = -0.891486892242E+02 energy without entropy= -0.888352849185E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 5) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1612329E+01 (-0.2179172E+00)
number of electron 97.9999999 magnetization
augmentation part 8.7921696 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0731
0.1785 0.0563 0.0358 0.0218
free energy = -0.875363600770E+02 energy without entropy= -0.867473116025E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 6) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1321483E-01 (-0.5832769E-01)
number of electron 97.9999997 magnetization
augmentation part 8.8392143 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0753
0.1419 0.1419 0.0419 0.0291 0.0216
free energy = -0.875231452432E+02 energy without entropy= -0.867016447832E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 7) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2828315E-01 (-0.3057129E-01)
number of electron 97.9999998 magnetization
augmentation part 8.8843297 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0965
0.2234 0.2234 0.0571 0.0305 0.0210 0.0237
free energy = -0.875514283933E+02 energy without entropy= -0.868183611738E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 8) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2316776E-01 (-0.9108257E-01)
number of electron 97.9999997 magnetization
augmentation part 8.6018956 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1031
0.2774 0.2774 0.0622 0.0370 0.0270 0.0221 0.0187
free energy = -0.875745961489E+02 energy without entropy= -0.867396238754E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 9) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.6792290E-01 (-0.4991153E-01)
number of electron 97.9999998 magnetization
augmentation part 8.7882489 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0993
0.2911 0.2911 0.0652 0.0502 0.0299 0.0254 0.0227 0.0190
free energy = -0.875066732501E+02 energy without entropy= -0.866357611323E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 10) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.2785976E-01 (-0.3030319E-01)
number of electron 97.9999996 magnetization
augmentation part 8.7903542 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1092
0.3047 0.3047 0.1901 0.0603 0.0367 0.0267 0.0220 0.0206 0.0173
free energy = -0.875345330123E+02 energy without entropy= -0.866918732155E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 11) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1610275E-01 (-0.2556015E-01)
number of electron 97.9999998 magnetization
augmentation part 8.8146468 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1208
0.4829 0.2490 0.2490 0.0633 0.0430 0.0356 0.0261 0.0220 0.0196 0.0170
free energy = -0.875184302620E+02 energy without entropy= -0.866508294546E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 12) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.1391282E-01 (-0.1782520E-01)
number of electron 97.9999998 magnetization
augmentation part 8.7447450 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1334
0.6946 0.2480 0.2480 0.0748 0.0542 0.0368 0.0279 0.0235 0.0227 0.0196
0.0170
free energy = -0.875045174441E+02 energy without entropy= -0.866354684436E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 13) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.6997906E-02 (-0.1473590E-01)
number of electron 97.9999996 magnetization
augmentation part 8.7817980 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1455
0.8944 0.2550 0.2550 0.1034 0.0580 0.0426 0.0345 0.0263 0.0218 0.0204
0.0184 0.0169
free energy = -0.874975195379E+02 energy without entropy= -0.866682331434E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 14) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1164332E-01 (-0.1016139E-01)
number of electron 97.9999998 magnetization
augmentation part 8.8243906 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1703
1.2059 0.2703 0.2703 0.1722 0.0676 0.0554 0.0381 0.0311 0.0263 0.0219
0.0202 0.0180 0.0168
free energy = -0.874858762131E+02 energy without entropy= -0.866179642256E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 15) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.3256178E-02 (-0.5775235E-02)
number of electron 97.9999997 magnetization
augmentation part 8.8270919 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1800
1.3606 0.2783 0.2783 0.2186 0.0947 0.0636 0.0529 0.0381 0.0313 0.0262
0.0218 0.0202 0.0180 0.0168
free energy = -0.874826200350E+02 energy without entropy= -0.866289315196E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 16) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.5797072E-03 (-0.1664586E-02)
number of electron 97.9999997 magnetization
augmentation part 8.8328725 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2058
1.5483 0.4876 0.2630 0.2630 0.1630 0.0763 0.0607 0.0526 0.0381 0.0312
0.0262 0.0218 0.0202 0.0180 0.0168
free energy = -0.874831997422E+02 energy without entropy= -0.866256658598E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 17) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.3115818E-02 (-0.1912652E-02)
number of electron 97.9999998 magnetization
augmentation part 8.8038622 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2243
1.7660 0.6984 0.2617 0.2617 0.1731 0.0840 0.0638 0.0557 0.0516 0.0380
0.0312 0.0262 0.0218 0.0202 0.0180 0.0168
free energy = -0.874863155607E+02 energy without entropy= -0.866435966690E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 18) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.3731044E-02 (-0.1892329E-02)
number of electron 97.9999998 magnetization
augmentation part 8.8197466 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2385
1.9749 0.8487 0.2636 0.2636 0.1802 0.1178 0.0742 0.0623 0.0522 0.0444
0.0380 0.0312 0.0262 0.0218 0.0202 0.0168 0.0180
free energy = -0.874825845171E+02 energy without entropy= -0.866311636997E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 19) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1828813E-02 (-0.5686724E-03)
number of electron 97.9999998 magnetization
augmentation part 8.8077940 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2423
2.0769 0.8967 0.2680 0.2680 0.1787 0.1787 0.0931 0.0727 0.0613 0.0523
0.0428 0.0380 0.0312 0.0262 0.0218 0.0202 0.0168 0.0180
free energy = -0.874807557041E+02 energy without entropy= -0.866183217077E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 20) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.7848859E-04 (-0.1846306E-03)
number of electron 97.9999998 magnetization
augmentation part 8.8092143 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2551
2.2115 0.9543 0.3507 0.2737 0.2737 0.1855 0.1212 0.0795 0.0692 0.0609
0.0523 0.0426 0.0379 0.0312 0.0262 0.0218 0.0202 0.0168 0.0180
free energy = -0.874806772155E+02 energy without entropy= -0.866120655864E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 21) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.3382474E-03 (-0.3555700E-03)
number of electron 97.9999998 magnetization
augmentation part 8.8029757 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2532
2.2237 0.9651 0.3827 0.2727 0.2727 0.1890 0.1625 0.1189 0.0795 0.0687
0.0611 0.0523 0.0426 0.0379 0.0312 0.0262 0.0218 0.0202 0.0168 0.0180
free energy = -0.874810154629E+02 energy without entropy= -0.866093563645E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 22) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.2358543E-03 (-0.4918059E-04)
number of electron 97.9999998 magnetization
augmentation part 8.8036099 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2645
2.2353 0.9970 0.5939 0.3164 0.2728 0.2728 0.1852 0.1229 0.0846 0.0762
0.0687 0.0609 0.0523 0.0426 0.0379 0.0312 0.0262 0.0218 0.0202 0.0168
0.0180
free energy = -0.874812513172E+02 energy without entropy= -0.866097642297E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 23) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.3239786E-03 (-0.4858682E-04)
number of electron 97.9999998 magnetization
augmentation part 8.8063990 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2674
2.2461 1.0183 0.7468 0.3228 0.2736 0.2736 0.1888 0.1485 0.1176 0.0792
0.0726 0.0675 0.0611 0.0523 0.0426 0.0379 0.0312 0.0262 0.0218 0.0202
0.0168 0.0180
free energy = -0.874809273386E+02 energy without entropy= -0.866111737481E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 24) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) : 0.1151140E-03 (-0.2645972E-04)
number of electron 97.9999998 magnetization
augmentation part 8.8059616 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2682
2.2582 1.0134 0.7965 0.2747 0.2747 0.3003 0.3003 0.1824 0.1207 0.0997
0.0802 0.0709 0.0681 0.0610 0.0523 0.0426 0.0379 0.0312 0.0262 0.0218
0.0202 0.0168 0.0180
free energy = -0.874808122246E+02 energy without entropy= -0.866113742449E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 25) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.1633976E-04 (-0.6100862E-05)
number of electron 97.9999998 magnetization
augmentation part 8.8061648 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2901
2.3082 1.0004 1.0004 0.6323 0.3998 0.2738 0.2738 0.1846 0.1386 0.1201
0.0869 0.0790 0.0705 0.0673 0.0610 0.0523 0.0426 0.0379 0.0312 0.0262
0.0218 0.0202 0.0168 0.0180
free energy = -0.874808285643E+02 energy without entropy= -0.866113832680E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 26) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.7252221E-05 (-0.9418567E-05)
number of electron 97.9999998 magnetization
augmentation part 8.8061648 magnetization
free energy = -0.874808358165E+02 energy without entropy= -0.866119535624E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201 0.7089 0.6991
(the norm of the test charge is 1.0000)
1-112.1345 2 -79.6796 3 -41.3036 4 -42.2734 5 -41.3758
6 -42.8520 7 -41.5853 8 -42.6633 9 -43.0740 10 -45.8810
11 -41.4765 12 -41.2467 13 -41.5342 14 -42.7475 15 -40.7188
16 -41.2516 17 -41.1949 18 -41.3567 19 -40.6951 20 -41.5083
21 -42.6597 22 -41.4820 23 -41.2491 24 -41.5006 25 -41.6169
26 -41.2966 27 -41.2583 28 -41.2274 29 -75.0869 30 -74.7182
31 -74.7828 32 -74.7621 33 -61.8637 34 -59.9832 35 -62.5287
36 -59.7117 37 -61.7189 38 -62.7312 39 -62.6895 40 -62.5142
E-fermi : -5.5155 XC(G=0): -2.4984 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.6750 2.00000
2 -26.6360 2.00000
3 -26.5618 2.00000
4 -26.4420 2.00000
5 -26.3457 2.00000
6 -23.7163 2.00000
7 -20.3735 2.00000
8 -17.1958 2.00000
9 -17.0003 2.00000
10 -16.9827 2.00000
11 -16.4375 2.00000
12 -16.2098 2.00000
13 -16.0226 2.00000
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--------------------------------------------------------------------------------------------------------
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
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald -163.20503 -349.30780 237.85594 31.59199 -126.96845 192.86936
Hartree 1271.59533 872.12422 1677.55113 -16.99657 -51.98846 124.37169
E(xc) -348.45992 -347.14489 -348.43873 0.29883 -0.71726 0.30304
Local -2192.12157 -1569.28961 -2995.98557 17.08780 170.29512 -307.30979
n-local -13.64471 -3.70138 -5.64811 -3.73859 -4.00792 1.83613
augment 189.89527 188.86517 189.48447 0.09877 0.56854 -0.43489
Kinetic 1232.41907 1186.17254 1219.91202 -29.44323 11.10701 -12.82368
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.4136971 -10.1738858 -13.1609804 -1.1010117 -1.7114190 -1.1881569
in kB -5.4183012 -4.8297390 -6.2477702 -0.5226714 -0.8124435 -0.5640409
external PRESSURE = -5.4986035 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.701E+02 -.264E+03 0.920E+02 -.715E+02 0.268E+03 -.940E+02 0.562E+00 -.389E+01 0.148E+01 0.188E-02 0.645E-01 -.250E-02
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0.248E+02 0.535E+01 -.150E+02 -.244E+02 -.576E+01 0.151E+02 -.625E+00 0.609E+00 -.142E+00 -.883E-02 -.214E-01 0.776E-02
-.586E+02 0.149E+03 -.754E+02 0.530E+02 -.157E+03 0.731E+02 0.550E+01 0.869E+01 0.257E+01 0.144E-01 0.327E-01 -.201E-01
-.217E+02 0.148E+02 -.521E+01 0.371E+02 -.209E+02 0.104E+02 -.152E+02 0.602E+01 -.516E+01 0.399E-02 0.226E-02 0.120E-01
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0.147E+02 -.965E+01 0.753E+01 -.145E+02 0.102E+02 -.721E+01 -.382E+00 -.705E+00 -.468E+00 0.846E-02 0.542E-02 0.123E-01
0.391E+01 0.846E+01 0.610E+01 -.396E+01 -.833E+01 -.629E+01 0.592E-01 -.206E+00 0.282E+00 0.169E-01 -.724E-04 0.396E-02
-----------------------------------------------------------------------------------------------
0.631E+01 0.995E+01 0.943E+01 -.147E-12 0.213E-13 -.160E-13 -.631E+01 -.982E+01 -.946E+01 0.202E-01 -.124E+00 0.321E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.73600 7.41664 7.85737 -0.760617 0.645036 -0.615130
-9.10739 0.02530 24.68796 -0.154391 0.083524 -0.033887
3.40239 4.88807 3.56632 0.006215 0.021561 -0.005183
2.44596 13.26093 3.68445 -0.031468 0.158284 -0.328767
1.21315 9.52924 8.69997 -0.111907 -0.018187 -0.130230
2.61224 0.59019 9.68818 0.063715 0.156765 -0.072230
7.18576 4.79788 12.47326 0.004482 0.007942 -0.114182
2.34387 13.97258 1.91528 -0.028367 0.232166 -0.582054
11.06529 3.74351 3.64401 0.122202 0.070422 -0.124376
5.49773 15.48638 0.68206 0.046680 0.059176 0.001410
5.61586 14.38938 4.78715 -0.033523 -0.024780 -0.005687
-0.34725 15.48104 7.37747 0.088191 0.055059 0.128745
6.47998 1.62368 4.06488 0.028099 0.042126 0.016447
2.38950 13.65780 2.67363 0.052977 -0.354250 0.901139
6.43400 5.07970 1.50802 -0.001591 -0.037020 -0.015695
12.39411 5.83801 1.78209 -0.052297 -0.108858 0.048267
7.08719 9.24983 14.66348 0.000489 -0.012542 -0.000239
0.83253 4.97539 6.72772 0.076090 -0.107039 0.072306
6.70203 5.74629 1.29399 0.013407 0.121873 0.029534
7.18496 1.83727 4.21821 0.025380 0.032657 -0.004050
9.17544 6.46079 9.24018 0.400688 -1.075260 0.233756
5.07630 14.65193 4.33407 -0.019352 -0.039700 0.019749
12.72998 6.43618 1.48557 0.052837 0.111119 -0.050181
14.08166 3.05537 -0.80669 0.310911 0.178038 0.281984
1.99141 4.83774 13.90647 -0.298401 -0.210075 -0.190446
3.66698 5.51345 3.23667 0.009264 -0.027713 0.006799
5.56852 11.43400 7.66199 0.054922 -0.063647 0.035614
13.48968 9.22348 5.96521 0.105235 0.079521 0.026509
5.84917 1.43370 0.63037 -0.142989 -0.172376 -0.154498
11.99896 -12.45132 -19.46483 0.113743 0.035119 0.021506
1.02100 19.51456 40.56119 0.142254 -0.377861 0.111298
49.60892 -43.62521 28.53490 -0.017486 0.031052 -0.083345
2.02020 1.02717 10.55695 -0.028539 0.200566 0.113408
6.26485 2.53382 0.49307 0.025801 0.027182 0.009038
3.57205 2.42492 4.58700 -0.248504 0.181440 -0.060242
8.42720 5.75903 8.69839 -0.032937 0.080759 0.200470
12.11571 3.38767 3.91618 0.258541 -0.067190 0.012033
37.24394 3.06641 -8.10480 0.142472 0.311344 0.331318
15.51427 3.79964 17.40707 -0.205090 -0.154164 -0.131376
-47.05363 56.90663 -12.44330 0.022862 -0.072068 0.100469
-----------------------------------------------------------------------------------
total drift: 0.012272 0.007096 0.000884
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -87.4808358165 eV
energy without entropy= -86.6119535624 energy(sigma->0) = -87.19120840
d Force = 0.1666809E+00[ 0.167E+00, 0.166E+00] d Energy = 0.1665755E+00 0.105E-03
d Force =-0.5870892E+00[-0.628E+00,-0.546E+00] d Ewald =-0.5877452E+00 0.656E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.211E+00 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 28.6278
eigenvalue spectrum of G is202.7648119.8879 58.2568 21.0576 13.1282 3.7889 3.7889 2.7304 1.3308 0.8123
0.8123 0.5707 0.1550 0.1550 0.1779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.6196609E-01 (-0.4717407E+00)
number of electron 98.0000007 magnetization
augmentation part 8.7927299 magnetization
free energy = -0.874188624712E+02 energy without entropy= -0.865432780165E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 2) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.4562823E+00 (-0.1306819E+00)
number of electron 98.0000011 magnetization
augmentation part 9.1430005 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0441
0.0441
free energy = -0.878751447331E+02 energy without entropy= -0.871953779925E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 3) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.1162125E+00 (-0.1048729E+00)
number of electron 98.0000000 magnetization
augmentation part 8.5131852 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0601
0.1028 0.0173
free energy = -0.877589322337E+02 energy without entropy= -0.869750655591E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 4) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2936125E+00 (-0.9193975E-01)
number of electron 98.0000008 magnetization
augmentation part 8.8286204 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0562
0.1094 0.0432 0.0160
free energy = -0.874653197644E+02 energy without entropy= -0.867016656091E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 5) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.2338500E-01 (-0.3253763E-01)
number of electron 98.0000005 magnetization
augmentation part 8.8020263 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0514
0.1066 0.0604 0.0159 0.0226
free energy = -0.874419347610E+02 energy without entropy= -0.866155017177E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 6) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.2568242E-01 (-0.1997425E-01)
number of electron 98.0000007 magnetization
augmentation part 8.8361611 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0583
0.1020 0.1020 0.0513 0.0158 0.0203
free energy = -0.874162523441E+02 energy without entropy= -0.865570374203E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 7) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.3947882E-01 (-0.2137903E-01)
number of electron 98.0000006 magnetization
augmentation part 8.7138875 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0984
0.3471 0.1267 0.0596 0.0230 0.0158 0.0181
free energy = -0.874557311645E+02 energy without entropy= -0.865492030990E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 8) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.1034603E-01 (-0.2413170E-01)
number of electron 98.0000006 magnetization
augmentation part 8.8520949 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1104
0.5021 0.1246 0.0608 0.0305 0.0218 0.0158 0.0174
free energy = -0.874453851357E+02 energy without entropy= -0.865985088620E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 9) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.2911379E-02 (-0.2416516E-01)
number of electron 98.0000007 magnetization
augmentation part 8.8316143 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1238
0.6715 0.1229 0.0711 0.0528 0.0233 0.0184 0.0159 0.0145
free energy = -0.874424737566E+02 energy without entropy= -0.865656949269E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 10) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2178154E-01 (-0.7699359E-02)
number of electron 98.0000007 magnetization
augmentation part 8.7869034 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1197
0.7132 0.1210 0.0847 0.0547 0.0324 0.0229 0.0181 0.0158 0.0143
free energy = -0.874206922121E+02 energy without entropy= -0.865358010169E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 11) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2977938E-02 (-0.3302199E-02)
number of electron 98.0000006 magnetization
augmentation part 8.8089155 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1224
0.7511 0.1338 0.1338 0.0568 0.0568 0.0238 0.0204 0.0179 0.0158 0.0141
free energy = -0.874236701500E+02 energy without entropy= -0.865588311614E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 12) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.4954303E-03 (-0.2296617E-02)
number of electron 98.0000007 magnetization
augmentation part 8.8165836 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1288
0.7729 0.2573 0.1268 0.0681 0.0589 0.0414 0.0235 0.0199 0.0179 0.0158
0.0141
free energy = -0.874231747197E+02 energy without entropy= -0.865440388048E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 13) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.8651436E-04 (-0.1248722E-02)
number of electron 98.0000006 magnetization
augmentation part 8.7917763 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1631
0.8553 0.6302 0.1252 0.1028 0.0645 0.0523 0.0354 0.0235 0.0197 0.0178
0.0158 0.0141
free energy = -0.874232612340E+02 energy without entropy= -0.865638180886E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 14) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.5084037E-03 (-0.1674221E-02)
number of electron 98.0000007 magnetization
augmentation part 8.8179470 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1840
1.1058 0.7491 0.1218 0.1218 0.0669 0.0545 0.0473 0.0334 0.0235 0.0198
0.0178 0.0158 0.0141
free energy = -0.874237696378E+02 energy without entropy= -0.865568193465E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 15) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1407861E-02 (-0.1082029E-02)
number of electron 98.0000006 magnetization
augmentation part 8.8100795 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1935
1.3358 0.7662 0.1299 0.1299 0.0766 0.0621 0.0524 0.0354 0.0297 0.0235
0.0198 0.0178 0.0158 0.0141
free energy = -0.874223617768E+02 energy without entropy= -0.865481798590E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 16) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) : 0.9113993E-03 (-0.4568008E-03)
number of electron 98.0000007 magnetization
augmentation part 8.8088314 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2010
1.4592 0.8002 0.1783 0.1404 0.1041 0.0697 0.0584 0.0511 0.0352 0.0141
0.0158 0.0178 0.0198 0.0235 0.0280
free energy = -0.874214503775E+02 energy without entropy= -0.865492201456E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 17) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.2594830E-03 (-0.1573820E-03)
number of electron 98.0000007 magnetization
augmentation part 8.8155025 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2246
1.7227 0.8569 0.3680 0.1380 0.1165 0.0763 0.0623 0.0528 0.0463 0.0350
0.0235 0.0141 0.0158 0.0178 0.0198 0.0279
free energy = -0.874217098605E+02 energy without entropy= -0.865496704871E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 18) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.9849858E-04 (-0.9018267E-04)
number of electron 98.0000007 magnetization
augmentation part 8.8068966 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2367
1.9064 0.8984 0.4635 0.1454 0.1194 0.1068 0.0728 0.0611 0.0523 0.0441
0.0350 0.0141 0.0158 0.0235 0.0178 0.0198 0.0278
free energy = -0.874216113620E+02 energy without entropy= -0.865480762371E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 19) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.6362916E-05 (-0.4506289E-04)
number of electron 98.0000007 magnetization
augmentation part 8.8075903 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2440
2.0277 0.9251 0.5284 0.2005 0.1302 0.1198 0.0805 0.0695 0.0605 0.0524
0.0440 0.0350 0.0141 0.0158 0.0235 0.0178 0.0198 0.0278
free energy = -0.874216049990E+02 energy without entropy= -0.865478711221E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 20) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.4293228E-04 (-0.2797610E-04)
number of electron 98.0000007 magnetization
augmentation part 8.8061248 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2564
2.1040 0.9456 0.6283 0.3404 0.1501 0.1297 0.1161 0.0789 0.0679 0.0605
0.0523 0.0440 0.0350 0.0141 0.0158 0.0235 0.0178 0.0198 0.0278
free energy = -0.874215620668E+02 energy without entropy= -0.865469044067E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 21) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.1530861E-04 (-0.7492734E-05)
number of electron 98.0000007 magnetization
augmentation part 8.8054003 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2656
2.1871 0.9253 0.7972 0.4116 0.1705 0.1277 0.1277 0.1080 0.0786 0.0678
0.0605 0.0523 0.0440 0.0350 0.0141 0.0158 0.0235 0.0178 0.0198 0.0278
free energy = -0.874215773754E+02 energy without entropy= -0.865469124321E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 22) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) : 0.9320465E-06 (-0.6765391E-05)
number of electron 98.0000007 magnetization
augmentation part 8.8054003 magnetization
free energy = -0.874215764433E+02 energy without entropy= -0.865469426476E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201 0.7089 0.6991
(the norm of the test charge is 1.0000)
1-112.1393 2 -79.6825 3 -41.3102 4 -42.2263 5 -41.3786
6 -42.8587 7 -41.5839 8 -42.6215 9 -43.0681 10 -45.8957
11 -41.4748 12 -41.2479 13 -41.5367 14 -42.6934 15 -40.7140
16 -41.2570 17 -41.1991 18 -41.3596 19 -40.6905 20 -41.5109
21 -42.6838 22 -41.4800 23 -41.2545 24 -41.5019 25 -41.6194
26 -41.3029 27 -41.2619 28 -41.2270 29 -75.0836 30 -74.7192
31 -74.7845 32 -74.7643 33 -61.8666 34 -59.9736 35 -62.5311
36 -59.7196 37 -61.7229 38 -62.7323 39 -62.6918 40 -62.5184
E-fermi : -5.5176 XC(G=0): -2.5009 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.6792 2.00000
2 -26.6388 2.00000
3 -26.5706 2.00000
4 -26.4472 2.00000
5 -26.3512 2.00000
6 -23.7239 2.00000
7 -20.3760 2.00000
8 -17.1969 2.00000
9 -17.0021 2.00000
10 -16.9854 2.00000
11 -16.4479 2.00000
12 -16.2339 2.00000
13 -16.0199 2.00000
14 -15.9043 2.00000
15 -14.0288 2.00000
16 -13.9945 2.00000
17 -13.9898 2.00000
18 -13.9190 2.00000
19 -12.2159 2.00000
20 -10.5847 2.00000
21 -10.5086 2.00000
22 -10.0495 2.00000
23 -9.9736 2.00000
24 -9.9004 2.00000
25 -9.5306 2.00000
26 -9.4699 2.00000
27 -9.2914 2.00000
28 -7.8696 2.00000
29 -7.7924 2.00000
30 -7.6104 2.00000
31 -7.4576 2.00000
32 -5.9140 2.01693
33 -5.7367 2.06486
34 -5.7200 2.05267
35 -5.6861 2.00042
36 -5.6618 1.93405
37 -5.6553 1.91160
38 -5.6366 1.83554
39 -5.6159 1.73073
40 -5.6061 1.67376
41 -5.5975 1.62015
42 -5.5877 1.55525
43 -5.5658 1.39556
44 -5.5651 1.38987
45 -5.5468 1.24446
46 -5.5365 1.15922
47 -5.5296 1.10184
48 -5.5232 1.04739
49 -5.5191 1.01257
50 -5.5078 0.91762
51 -5.5054 0.89717
52 -5.4919 0.78494
53 -5.4840 0.72039
54 -5.4756 0.65360
55 -5.4719 0.62453
56 -5.4669 0.58600
57 -5.4609 0.54100
58 -5.4583 0.52208
59 -5.4422 0.40932
60 -5.4275 0.31663
61 -5.4099 0.21938
62 -5.3920 0.13563
63 -5.3859 0.11093
64 -5.3776 0.08053
65 -5.3259 -0.04045
66 -5.2701 -0.07087
67 -5.2365 -0.06313
68 -5.1868 -0.04118
69 -5.1629 -0.03097
70 -5.0907 -0.01011
71 -5.0896 -0.00991
72 -3.3789 -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
-25.960 -0.035 0.070 -0.074 -0.004 8.071 0.017 -0.033
-0.035 -25.929 -0.047 -0.057 0.075 0.017 8.056 0.023
0.070 -0.047 -26.002 -0.014 0.078 -0.033 0.023 8.092
-0.074 -0.057 -0.014 -26.060 -0.024 0.036 0.028 0.007
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0.017 8.056 0.023 0.028 -0.036 -0.004 2.196 -0.008
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald -165.03707 -347.70070 238.21513 31.25790 -126.71802 192.74623
Hartree 1269.45878 874.89179 1676.70476 -17.52816 -51.69957 124.41319
E(xc) -348.47169 -347.15367 -348.45704 0.29688 -0.71474 0.29969
Local -2188.33346 -1573.38552 -2995.47643 18.06445 169.70677 -307.19195
n-local -13.52741 -3.64474 -5.58639 -3.71971 -3.99021 1.84032
augment 189.90705 188.86025 189.49944 0.09628 0.56774 -0.42828
Kinetic 1232.65411 1186.12380 1220.02234 -29.39729 11.19392 -12.86550
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.2418153 -9.9009171 -12.9703226 -0.9296576 -1.6541174 -1.1862996
in kB -5.3367057 -4.7001556 -6.1572613 -0.4413263 -0.7852413 -0.5631592
external PRESSURE = -5.3980408 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.707E+02 -.264E+03 0.923E+02 -.721E+02 0.268E+03 -.944E+02 0.617E+00 -.378E+01 0.147E+01 -.458E-03 -.249E-01 0.140E-01
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0.995E+01 0.702E+01 -.295E+01 -.123E+02 -.112E+02 0.500E+01 0.228E+01 0.408E+01 -.199E+01 -.162E-03 -.235E-03 -.200E-02
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0.327E+01 -.618E+01 0.417E+00 -.322E+01 0.609E+01 -.325E+00 0.211E-01 -.116E-01 -.210E-01 -.651E-03 -.343E-02 0.266E-02
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-.516E+02 -.146E+02 -.435E+02 0.550E+02 0.161E+02 0.460E+02 -.292E+01 -.254E+01 -.225E+01 0.578E-02 -.978E-03 0.105E-01
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0.498E+01 0.150E+01 0.156E+00 -.471E+01 -.134E+01 0.405E-01 0.253E-01 0.133E-01 0.738E-01 -.107E-02 0.799E-03 -.349E-02
0.280E+01 -.100E+02 -.150E+01 -.306E+01 0.980E+01 0.130E+01 -.328E-01 -.600E-02 0.137E-01 0.286E-03 -.977E-03 -.304E-02
-.409E+01 -.293E+02 0.968E+01 0.586E+01 0.335E+02 -.119E+02 -.174E+01 -.414E+01 0.219E+01 -.629E-03 -.802E-03 0.907E-03
0.311E+01 -.154E+00 0.111E+01 -.307E+01 0.137E+00 -.105E+01 0.189E-01 -.569E-01 -.232E-01 0.197E-02 0.393E-02 0.207E-02
-.160E+01 -.311E+01 -.473E+00 0.171E+01 0.318E+01 0.507E+00 -.104E-01 0.119E-01 -.156E-01 -.145E-02 -.382E-02 0.294E-03
0.346E+01 0.139E+03 -.467E+02 -.522E+01 -.143E+03 0.486E+02 0.159E+01 0.445E+01 -.202E+01 0.222E-01 0.232E-01 -.223E-03
-.113E+01 0.189E+02 -.999E+01 0.972E+00 -.190E+02 0.995E+01 0.261E+00 0.753E-01 0.698E-01 0.593E-02 0.749E-02 -.311E-02
0.151E+02 -.394E+02 -.917E+00 -.156E+02 0.400E+02 0.865E+00 0.605E+00 -.876E+00 0.189E+00 -.657E-02 -.218E-01 -.217E-01
0.431E+02 0.268E+02 0.570E+02 -.437E+02 -.265E+02 -.585E+02 0.510E+00 -.283E+00 0.140E+01 0.112E-01 0.232E-01 -.249E-01
0.402E+02 0.186E+02 -.143E+02 -.495E+02 -.132E+02 0.282E+02 0.930E+01 -.529E+01 -.138E+02 -.613E-02 0.167E-01 -.119E-01
-.951E+02 -.175E+03 0.145E+02 0.105E+03 0.200E+03 -.172E+02 -.977E+01 -.249E+02 0.275E+01 0.177E-01 0.270E-01 -.162E-01
0.249E+02 0.530E+01 -.151E+02 -.245E+02 -.574E+01 0.151E+02 -.615E+00 0.605E+00 -.144E+00 -.283E-02 0.152E-01 0.157E-01
-.593E+02 0.149E+03 -.754E+02 0.538E+02 -.158E+03 0.730E+02 0.542E+01 0.890E+01 0.257E+01 -.348E-02 -.270E-01 0.241E-01
-.217E+02 0.148E+02 -.515E+01 0.372E+02 -.208E+02 0.103E+02 -.152E+02 0.601E+01 -.511E+01 0.606E-02 0.283E-02 0.823E-02
-.931E+01 0.249E+02 0.433E+01 0.917E+01 -.255E+02 -.483E+01 0.277E+00 0.904E+00 0.810E+00 -.379E-02 -.564E-02 0.111E-01
0.148E+02 -.971E+01 0.756E+01 -.146E+02 0.102E+02 -.725E+01 -.367E+00 -.690E+00 -.429E+00 0.866E-04 0.614E-02 0.496E-02
0.391E+01 0.846E+01 0.610E+01 -.394E+01 -.832E+01 -.628E+01 0.588E-01 -.211E+00 0.286E+00 -.511E-02 -.197E-02 0.380E-04
-----------------------------------------------------------------------------------------------
0.630E+01 0.949E+01 0.937E+01 -.113E-12 -.266E-13 -.666E-13 -.632E+01 -.958E+01 -.938E+01 0.381E-01 0.988E-01 0.563E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.73600 7.41664 7.85737 -0.767840 0.646074 -0.618853
-9.10259 0.02695 24.69700 -0.156575 0.085093 -0.033257
3.40243 4.88886 3.56577 -0.005513 -0.005950 0.009327
2.44841 13.25400 3.69236 -0.035811 0.169889 -0.335992
1.22071 9.53061 8.70819 -0.103882 -0.017220 -0.122821
2.61193 0.58514 9.68955 0.072686 0.149572 -0.082990
7.18533 4.79727 12.47508 0.003625 0.005108 -0.113342
2.34579 13.97429 1.91168 -0.027216 0.226839 -0.567424
11.06740 3.74081 3.64856 0.142669 0.064178 -0.118954
5.49750 15.48653 0.68339 0.021802 -0.008632 0.006774
5.61614 14.39040 4.78693 -0.034211 -0.024402 -0.006460
-0.34630 15.47769 7.37300 0.088122 0.054359 0.126702
6.47983 1.62368 4.06547 0.030112 0.043044 0.017326
2.38704 13.66621 2.66981 0.056409 -0.360642 0.895528
6.43376 5.07952 1.50842 0.004429 -0.022355 -0.020592
12.39410 5.83910 1.78183 -0.064522 -0.130049 0.058932
7.08721 9.25005 14.66297 0.000647 -0.012417 -0.000167
0.82658 4.98151 6.73126 0.074029 -0.103844 0.074233
6.70226 5.74624 1.29360 0.007464 0.106864 0.034365
7.18514 1.83723 4.21806 0.023631 0.032307 -0.004153
9.16716 6.47610 9.23579 0.430649 -1.064791 0.256593
5.07628 14.65222 4.33374 -0.019157 -0.040814 0.020402
12.73006 6.43645 1.48567 0.065016 0.132487 -0.060687
14.06970 3.04966 -0.82426 0.299277 0.172914 0.266366
1.99802 4.84227 13.90779 -0.292525 -0.205476 -0.193859
3.66664 5.51372 3.23719 0.021272 0.000554 -0.007886
5.56658 11.42554 7.65778 0.056669 -0.070712 0.033347
13.47966 9.22212 5.95644 0.098756 0.080373 0.018036
5.84905 1.43205 0.63212 -0.151559 -0.198923 -0.144548
11.97437 -12.45721 -19.45737 0.105884 0.032348 0.026380
1.03238 19.52584 40.56323 0.146298 -0.369792 0.115212
49.60751 -43.62572 28.53457 -0.019352 0.030799 -0.089911
2.02211 1.02906 10.55594 -0.032445 0.203005 0.127547
6.26419 2.53105 0.49340 0.061407 0.121991 -0.000941
3.57676 2.42333 4.58450 -0.244658 0.179588 -0.062477
8.42979 5.75988 8.69651 -0.049145 0.085788 0.189235
12.11982 3.38606 3.91813 0.236678 -0.059526 0.006494
37.24492 3.06427 -8.11404 0.133296 0.298405 0.320178
15.51791 3.80343 17.40838 -0.199095 -0.152473 -0.119363
-47.05407 56.90777 -12.44459 0.022678 -0.073562 0.101698
-----------------------------------------------------------------------------------
total drift: 0.009354 0.003319 -0.000583
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -87.4215764433 eV
energy without entropy= -86.5469426476 energy(sigma->0) = -87.13003184
d Force =-0.5936305E-01[-0.590E-01,-0.597E-01] d Energy =-0.5925937E-01-0.104E-03
d Force =-0.1341874E+00[-0.147E+00,-0.122E+00] d Ewald =-0.1342216E+00 0.342E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.210E+00 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 36.2415
eigenvalue spectrum of G is327.6586132.0062 49.0096 12.7619 8.8466 4.4690 2.6033 2.6033 1.0029 1.0029
0.4655 0.4758 0.1432 0.2867 0.2867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 1) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.8799401E-02 (-0.9944866E+00)
number of electron 97.9999995 magnetization
augmentation part 8.8216254 magnetization
free energy = -0.874127779746E+02 energy without entropy= -0.865368679298E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 2) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.7978934E+00 (-0.2043632E+00)
number of electron 97.9999993 magnetization
augmentation part 8.5546516 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0773
0.0773
free energy = -0.882106714163E+02 energy without entropy= -0.874899128707E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 3) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.1691436E+00 (-0.3674509E+00)
number of electron 97.9999997 magnetization
augmentation part 9.0748172 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0790
0.1332 0.0247
free energy = -0.883798149914E+02 energy without entropy= -0.879652089909E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 4) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.7607369E+00 (-0.2237693E+00)
number of electron 97.9999994 magnetization
augmentation part 8.9506261 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0646
0.1372 0.0378 0.0189
free energy = -0.876190780859E+02 energy without entropy= -0.868667827330E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 5) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1948386E+00 (-0.7683863E-01)
number of electron 97.9999995 magnetization
augmentation part 8.7069459 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0577
0.1223 0.0672 0.0248 0.0167
free energy = -0.874242394530E+02 energy without entropy= -0.865406678631E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 6) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1408460E-01 (-0.3048507E-01)
number of electron 97.9999993 magnetization
augmentation part 8.8565749 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0709
0.1406 0.1406 0.0365 0.0207 0.0162
free energy = -0.874383240520E+02 energy without entropy= -0.866395341062E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 7) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1396090E-01 (-0.2299278E-01)
number of electron 97.9999995 magnetization
augmentation part 8.7196581 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0847
0.1988 0.1988 0.0458 0.0305 0.0190 0.0157
free energy = -0.874522849525E+02 energy without entropy= -0.865918262731E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 8) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.4096175E-01 (-0.3407853E-01)
number of electron 97.9999993 magnetization
augmentation part 8.8613055 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0949
0.2567 0.2567 0.0618 0.0349 0.0214 0.0174 0.0157
free energy = -0.874932466992E+02 energy without entropy= -0.867115165262E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 9) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.3279670E-01 (-0.3774107E-01)
number of electron 97.9999995 magnetization
augmentation part 8.7901620 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0975
0.3856 0.2002 0.0755 0.0389 0.0280 0.0201 0.0157 0.0157
free energy = -0.874604499992E+02 energy without entropy= -0.866119144755E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 10) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.4514197E-01 (-0.1946137E-01)
number of electron 97.9999995 magnetization
augmentation part 8.8072067 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1069
0.4716 0.1599 0.1599 0.0575 0.0357 0.0264 0.0199 0.0157 0.0157
free energy = -0.874153080307E+02 energy without entropy= -0.865481969452E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 11) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.1908818E-01 (-0.7525658E-02)
number of electron 97.9999994 magnetization
augmentation part 8.8060269 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1247
0.6322 0.2051 0.2051 0.0627 0.0364 0.0293 0.0245 0.0199 0.0157 0.0157
free energy = -0.874343962151E+02 energy without entropy= -0.865814698870E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 12) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.9604014E-02 (-0.1302314E-01)
number of electron 97.9999994 magnetization
augmentation part 8.8253757 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1401
0.8267 0.2281 0.2281 0.0685 0.0539 0.0367 0.0270 0.0157 0.0157 0.0199
0.0210
free energy = -0.874247922015E+02 energy without entropy= -0.865303760916E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 13) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.3577347E-03 (-0.5971839E-02)
number of electron 97.9999994 magnetization
augmentation part 8.8503673 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1457
0.9559 0.2399 0.2399 0.0854 0.0621 0.0364 0.0305 0.0261 0.0157 0.0157
0.0198 0.0204
free energy = -0.874251499361E+02 energy without entropy= -0.865712573615E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 14) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.4403685E-02 (-0.3764459E-02)
number of electron 97.9999995 magnetization
augmentation part 8.7765318 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1574
1.1299 0.2499 0.2499 0.1415 0.0671 0.0483 0.0362 0.0277 0.0242 0.0157
0.0157 0.0201 0.0196
free energy = -0.874207462511E+02 energy without entropy= -0.865338175495E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 15) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.2782036E-02 (-0.2177711E-02)
number of electron 97.9999994 magnetization
augmentation part 8.8290048 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1666
1.2213 0.3496 0.2051 0.2051 0.0828 0.0634 0.0461 0.0364 0.0275 0.0237
0.0157 0.0157 0.0202 0.0195
free energy = -0.874179642148E+02 energy without entropy= -0.865554304324E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 16) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.9133830E-03 (-0.1670286E-02)
number of electron 97.9999994 magnetization
augmentation part 8.8054489 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2106
1.5051 0.7420 0.2313 0.2313 0.1226 0.0685 0.0564 0.0439 0.0363 0.0275
0.0238 0.0157 0.0157 0.0202 0.0195
free energy = -0.874188775977E+02 energy without entropy= -0.865579870803E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 17) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.8475144E-04 (-0.1452576E-02)
number of electron 97.9999994 magnetization
augmentation part 8.8090587 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2298
1.8007 0.8737 0.2351 0.2351 0.1329 0.0789 0.0656 0.0534 0.0434 0.0363
0.0275 0.0157 0.0157 0.0238 0.0202 0.0195
free energy = -0.874187928463E+02 energy without entropy= -0.865497214997E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 18) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.8534737E-03 (-0.6552440E-03)
number of electron 97.9999994 magnetization
augmentation part 8.8084460 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2432
2.0138 0.9333 0.2464 0.2464 0.1848 0.1234 0.0703 0.0627 0.0521 0.0434
0.0363 0.0275 0.0157 0.0157 0.0238 0.0202 0.0195
free energy = -0.874179393726E+02 energy without entropy= -0.865459185966E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 19) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2447047E-04 (-0.8697616E-04)
number of electron 97.9999994 magnetization
augmentation part 8.8058606 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2474
2.0944 0.9543 0.2695 0.2695 0.2311 0.1384 0.1108 0.0703 0.0618 0.0519
0.0434 0.0363 0.0275 0.0157 0.0157 0.0238 0.0202 0.0195
free energy = -0.874179149021E+02 energy without entropy= -0.865452197148E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 20) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1095195E-03 (-0.6609128E-04)
number of electron 97.9999994 magnetization
augmentation part 8.8064547 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2578
2.1923 0.9721 0.4843 0.2428 0.2428 0.1730 0.1228 0.0822 0.0699 0.0617
0.0520 0.0434 0.0363 0.0275 0.0157 0.0157 0.0238 0.0202 0.0195
free energy = -0.874180244216E+02 energy without entropy= -0.865448540692E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 21) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1140471E-04 (-0.5804928E-04)
number of electron 97.9999994 magnetization
augmentation part 8.8065812 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2604
2.2540 0.9589 0.5925 0.2447 0.2447 0.1926 0.1422 0.1169 0.0765 0.0693
0.0617 0.0519 0.0434 0.0363 0.0275 0.0157 0.0157 0.0238 0.0202 0.0195
free energy = -0.874180130169E+02 energy without entropy= -0.865442208829E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 22) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.5021135E-04 (-0.1912829E-04)
number of electron 97.9999994 magnetization
augmentation part 8.8052008 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2637
2.2894 0.9241 0.7002 0.2641 0.2641 0.2442 0.1748 0.1214 0.0973 0.0739
0.0696 0.0616 0.0519 0.0434 0.0363 0.0275 0.0157 0.0157 0.0238 0.0202
0.0195
free energy = -0.874179628056E+02 energy without entropy= -0.865443618336E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 23) ---------------------------------------
eigenvalue-minimisations : 81
total energy-change (2. order) :-0.5188232E-05 (-0.1027987E-04)
number of electron 97.9999994 magnetization
augmentation part 8.8060794 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2752
2.3359 0.9177 0.9177 0.4111 0.2465 0.2465 0.1928 0.1299 0.1185 0.0814
0.0720 0.0680 0.0617 0.0519 0.0434 0.0363 0.0275 0.0157 0.0157 0.0238
0.0202 0.0195
free energy = -0.874179679938E+02 energy without entropy= -0.865432050033E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 24) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) : 0.2449986E-04 (-0.5483904E-05)
number of electron 97.9999994 magnetization
augmentation part 8.8058264 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2731
2.3453 0.9454 0.9454 0.4267 0.2374 0.2374 0.2242 0.1436 0.1294 0.1099
0.0813 0.0711 0.0689 0.0616 0.0519 0.0434 0.0363 0.0275 0.0157 0.0157
0.0238 0.0195 0.0202
free energy = -0.874179434939E+02 energy without entropy= -0.865442173213E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 25) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.4410581E-05 (-0.2203282E-05)
number of electron 97.9999994 magnetization
augmentation part 8.8058264 magnetization
free energy = -0.874179479045E+02 energy without entropy= -0.865445027038E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201 0.7089 0.6991
(the norm of the test charge is 1.0000)
1-112.1308 2 -79.6804 3 -41.2976 4 -42.3103 5 -41.3739
6 -42.8371 7 -41.5829 8 -42.7163 9 -43.0870 10 -45.8614
11 -41.4851 12 -41.2458 13 -41.5400 14 -42.8118 15 -40.7140
16 -41.2438 17 -41.1961 18 -41.3585 19 -40.6902 20 -41.5141
21 -42.6484 22 -41.4910 23 -41.2414 24 -41.4991 25 -41.6153
26 -41.2903 27 -41.2622 28 -41.2236 29 -75.0631 30 -74.7186
31 -74.7832 32 -74.7577 33 -61.8706 34 -59.9665 35 -62.5257
36 -59.7185 37 -61.7177 38 -62.7270 39 -62.6889 40 -62.5143
E-fermi : -5.5156 XC(G=0): -2.4992 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.6716 2.00000
2 -26.6307 2.00000
3 -26.5624 2.00000
4 -26.4400 2.00000
5 -26.3431 2.00000
6 -23.6898 2.00000
7 -20.3742 2.00000
8 -17.1885 2.00000
9 -17.0004 2.00000
10 -16.9834 2.00000
11 -16.4165 2.00000
12 -16.2120 2.00000
13 -16.0318 2.00000
14 -15.8910 2.00000
15 -14.0268 2.00000
16 -13.9907 2.00000
17 -13.9873 2.00000
18 -13.9200 2.00000
19 -12.3594 2.00000
20 -10.5909 2.00000
21 -10.5028 2.00000
22 -10.0396 2.00000
23 -9.9638 2.00000
24 -9.9065 2.00000
25 -9.5254 2.00000
26 -9.4472 2.00000
27 -9.2677 2.00000
28 -7.8667 2.00000
29 -7.7905 2.00000
30 -7.6097 2.00000
31 -7.4519 2.00000
32 -5.9095 2.01762
33 -5.7364 2.06565
34 -5.7171 2.05180
35 -5.6845 2.00112
36 -5.6595 1.93309
37 -5.6519 1.90657
38 -5.6358 1.84121
39 -5.6130 1.72575
40 -5.6039 1.67270
41 -5.5955 1.62046
42 -5.5862 1.55807
43 -5.5643 1.39900
44 -5.5636 1.39340
45 -5.5456 1.25071
46 -5.5345 1.15951
47 -5.5276 1.10155
48 -5.5211 1.04634
49 -5.5172 1.01345
50 -5.5054 0.91435
51 -5.5033 0.89641
52 -5.4894 0.78047
53 -5.4827 0.72611
54 -5.4735 0.65222
55 -5.4698 0.62329
56 -5.4637 0.57661
57 -5.4593 0.54407
58 -5.4557 0.51760
59 -5.4402 0.40939
60 -5.4261 0.32029
61 -5.4066 0.21244
62 -5.3906 0.13838
63 -5.3858 0.11848
64 -5.3756 0.08018
65 -5.3253 -0.03866
66 -5.2686 -0.07088
67 -5.2317 -0.06210
68 -5.1902 -0.04365
69 -5.1625 -0.03159
70 -5.0938 -0.01107
71 -5.0901 -0.01036
72 -3.3714 -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
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald -166.32598 -345.55827 236.85503 31.25690 -124.95402 193.30267
Hartree 1268.75325 876.37977 1675.92494 -17.08149 -49.27630 125.01369
E(xc) -348.46435 -347.15309 -348.44602 0.29779 -0.71694 0.30068
Local -2186.33099 -1577.17506 -2993.31828 17.24599 165.33125 -308.36758
n-local -13.59282 -3.56187 -5.66405 -3.75379 -3.94289 1.80371
augment 189.92025 188.85393 189.51274 0.10908 0.57459 -0.42790
Kinetic 1232.64041 1186.04109 1220.17492 -29.25714 11.15242 -12.77655
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.2923688 -10.0656270 -12.8528640 -1.1826667 -1.8318808 -1.1512854
in kB -5.3607044 -4.7783465 -6.1015014 -0.5614346 -0.8696290 -0.5465373
external PRESSURE = -5.4135174 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.705E+02 -.264E+03 0.919E+02 -.719E+02 0.269E+03 -.940E+02 0.591E+00 -.379E+01 0.145E+01 0.618E-02 -.296E-03 0.319E-01
-.234E+02 0.490E+02 0.351E+01 0.241E+02 -.492E+02 -.325E+01 -.851E+00 0.248E+00 -.299E+00 0.722E-02 0.127E-02 0.239E-02
0.969E+01 0.255E+01 -.783E+01 -.114E+02 -.662E+01 0.998E+01 0.175E+01 0.410E+01 -.216E+01 0.123E-02 0.500E-03 -.148E-02
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0.267E+01 -.286E+01 -.152E+01 -.277E+01 0.283E+01 0.141E+01 -.214E-02 0.531E-02 -.125E-01 -.939E-03 0.428E-03 -.159E-02
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0.755E+01 0.223E+01 0.192E+02 -.784E+01 -.539E+00 -.232E+02 0.257E+00 -.142E+01 0.330E+01 0.182E-03 -.344E-02 0.520E-02
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0.494E+01 0.150E+01 0.631E-01 -.467E+01 -.134E+01 0.119E+00 0.251E-01 0.132E-01 0.727E-01 0.584E-03 0.345E-03 -.102E-02
0.280E+01 -.997E+01 -.157E+01 -.306E+01 0.977E+01 0.135E+01 -.328E-01 -.605E-02 0.126E-01 0.127E-02 0.590E-03 -.588E-03
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0.297E+01 0.138E+03 -.472E+02 -.456E+01 -.143E+03 0.493E+02 0.147E+01 0.447E+01 -.223E+01 0.133E-03 0.490E-02 -.210E-02
-.508E+00 0.189E+02 -.997E+01 0.354E+00 -.189E+02 0.992E+01 0.280E+00 0.800E-01 0.691E-01 -.107E-01 0.566E-02 0.948E-02
0.148E+02 -.394E+02 -.105E+01 -.153E+02 0.399E+02 0.959E+00 0.594E+00 -.876E+00 0.193E+00 0.470E-02 0.746E-02 0.128E-01
0.428E+02 0.268E+02 0.566E+02 -.433E+02 -.265E+02 -.581E+02 0.472E+00 -.289E+00 0.135E+01 0.702E-02 0.102E-01 0.545E-03
0.402E+02 0.189E+02 -.145E+02 -.495E+02 -.136E+02 0.283E+02 0.935E+01 -.509E+01 -.138E+02 0.450E-02 0.208E-02 0.591E-02
-.942E+02 -.175E+03 0.154E+02 0.104E+03 0.200E+03 -.183E+02 -.967E+01 -.250E+02 0.289E+01 0.111E-02 0.906E-02 -.109E-01
0.252E+02 0.522E+01 -.150E+02 -.248E+02 -.563E+01 0.150E+02 -.567E+00 0.593E+00 -.117E+00 0.184E-02 -.972E-02 -.596E-02
-.591E+02 0.149E+03 -.758E+02 0.536E+02 -.158E+03 0.735E+02 0.552E+01 0.878E+01 0.257E+01 -.320E-02 0.743E-02 0.158E-01
-.220E+02 0.148E+02 -.510E+01 0.375E+02 -.209E+02 0.103E+02 -.152E+02 0.602E+01 -.516E+01 0.745E-03 0.575E-03 -.479E-02
-.920E+01 0.249E+02 0.408E+01 0.907E+01 -.256E+02 -.457E+01 0.263E+00 0.936E+00 0.795E+00 -.267E-02 0.304E-02 0.930E-02
0.147E+02 -.966E+01 0.748E+01 -.146E+02 0.102E+02 -.718E+01 -.376E+00 -.665E+00 -.392E+00 0.143E-01 -.922E-03 -.112E-01
0.389E+01 0.843E+01 0.611E+01 -.394E+01 -.829E+01 -.630E+01 0.576E-01 -.211E+00 0.285E+00 0.756E-02 -.543E-02 0.329E-02
-----------------------------------------------------------------------------------------------
0.619E+01 0.954E+01 0.942E+01 0.107E-13 -.480E-13 0.115E-13 -.620E+01 -.957E+01 -.945E+01 0.147E-01 0.341E-01 0.270E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.73600 7.41664 7.85737 -0.778473 0.686469 -0.634302
-9.11293 0.00515 24.69467 -0.161805 0.073631 -0.031008
3.40306 4.88768 3.56616 0.008936 0.028803 -0.008882
2.44296 13.26853 3.68154 -0.023463 0.133234 -0.291456
1.22450 9.52952 8.71159 -0.103448 -0.017376 -0.122081
2.61564 0.58706 9.68611 0.040325 0.170765 -0.032648
7.18509 4.79669 12.47807 0.003107 0.005014 -0.111835
2.34150 13.97041 1.92066 -0.035482 0.273927 -0.685237
11.05685 3.74517 3.64258 0.094335 0.082088 -0.131726
5.49830 15.48903 0.68067 0.052568 0.068632 0.004089
5.61632 14.38937 4.78703 -0.024402 -0.030202 0.002277
-0.35114 15.48231 7.37710 0.087405 0.054336 0.128735
6.47968 1.62258 4.06403 0.015252 0.039273 0.013924
2.39318 13.64838 2.67124 0.052510 -0.370226 0.967992
6.43327 5.07922 1.50926 -0.001594 -0.036508 -0.015476
12.39372 5.83694 1.78255 -0.032630 -0.073782 0.031216
7.08718 9.25000 14.66397 0.000596 -0.012533 -0.000089
0.82040 4.98540 6.73342 0.069226 -0.099653 0.077217
6.70243 5.74444 1.29241 0.013629 0.123030 0.029967
7.18407 1.83630 4.21858 0.038921 0.036467 -0.000413
9.17356 6.47114 9.23571 0.353414 -1.115573 0.196273
5.07733 14.65249 4.33418 -0.028684 -0.035227 0.012164
12.73028 6.43597 1.48535 0.033141 0.076016 -0.032794
14.06859 3.04871 -0.82530 0.295467 0.172264 0.253387
1.99703 4.84330 13.90063 -0.293049 -0.205191 -0.202141
3.66593 5.51370 3.23610 0.006359 -0.033462 0.009887
5.56950 11.43943 7.66576 0.055022 -0.061290 0.037022
13.48123 9.22187 5.95664 0.097871 0.080067 0.017098
5.85377 1.43556 0.63735 -0.119128 -0.112048 -0.160531
11.99711 -12.45040 -19.46737 0.114542 0.034349 0.025597
1.02512 19.52437 40.56030 0.140291 -0.369021 0.116970
49.60914 -43.62793 28.53193 -0.026248 0.027039 -0.097409
2.02138 1.01879 10.55835 0.002779 0.180768 0.074591
6.26593 2.53677 0.49365 0.003869 -0.041162 0.023517
3.60201 2.40768 4.59150 -0.224672 0.174195 -0.049518
8.42605 5.76025 8.69469 0.037186 0.089679 0.260679
12.10600 3.39056 3.91520 0.282614 -0.077474 0.021975
37.23747 3.07672 -8.12315 0.133268 0.303361 0.313090
15.52039 3.80508 17.42958 -0.201065 -0.148768 -0.111190
-47.05406 56.90699 -12.44493 0.021508 -0.073911 0.101066
-----------------------------------------------------------------------------------
total drift: 0.010966 0.006194 -0.002063
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -87.4179479045 eV
energy without entropy= -86.5445027038 energy(sigma->0) = -87.12679950
d Force =-0.3544004E-02[-0.444E-02,-0.265E-02] d Energy =-0.3628539E-02 0.845E-04
d Force = 0.5065662E+00[ 0.494E+00, 0.519E+00] d Ewald = 0.5065300E+00 0.362E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.221E+00 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 38.8877
eigenvalue spectrum of G is413.1277 78.3495 49.2980 16.9319 10.2723 4.8324 3.9148 2.2400 2.2400 0.7095
0.3144 0.4331 0.3138 0.3138 0.0242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.4399232E+01 (-0.9014397E+02)
number of electron 97.9999979 magnetization
augmentation part 8.7310213 magnetization
free energy = -0.830187113931E+02 energy without entropy= -0.822686182357E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 2) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.4992508E+02 (-0.1144941E+02)
number of electron 97.9999951 magnetization
augmentation part 9.9244915 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2401
0.2401
free energy = -0.132943786423E+03 energy without entropy= -0.132833759606E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 3) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.3838721E+02 (-0.6751695E+01)
number of electron 98.0000012 magnetization
augmentation part 8.1103162 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2064
0.3137 0.0992
free energy = -0.945565809430E+02 energy without entropy= -0.944045382994E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 4) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.8331627E+00 (-0.2389983E+01)
number of electron 97.9999949 magnetization
augmentation part 9.1196152 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1990
0.2816 0.2546 0.0607
free energy = -0.937234182379E+02 energy without entropy= -0.935201301820E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 5) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1857228E+01 (-0.1186593E+01)
number of electron 97.9999951 magnetization
augmentation part 9.2462942 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1999
0.4480 0.2276 0.0663 0.0578
free energy = -0.955806461064E+02 energy without entropy= -0.956087386706E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 6) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.4830559E+01 (-0.1349163E+01)
number of electron 97.9999957 magnetization
augmentation part 9.2127966 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1984
0.5258 0.2311 0.0977 0.0977 0.0400
free energy = -0.907500866164E+02 energy without entropy= -0.905719328963E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 7) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.9845163E+00 (-0.7151951E+00)
number of electron 97.9999957 magnetization
augmentation part 9.0659539 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1744
0.5147 0.2246 0.1107 0.1107 0.0482 0.0375
free energy = -0.897655703226E+02 energy without entropy= -0.895498909473E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 8) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.6288571E+00 (-0.1718593E+00)
number of electron 97.9999969 magnetization
augmentation part 8.8533157 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1600
0.4684 0.2545 0.1651 0.1025 0.0592 0.0421 0.0279
free energy = -0.891367131810E+02 energy without entropy= -0.888736666382E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 9) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.9819371E+00 (-0.1822633E+00)
number of electron 97.9999966 magnetization
augmentation part 9.0009031 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1761
0.4513 0.4513 0.1876 0.1145 0.0734 0.0658 0.0360 0.0287
free energy = -0.881547761267E+02 energy without entropy= -0.875648521252E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 10) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.7574385E-02 (-0.1968533E+00)
number of electron 97.9999955 magnetization
augmentation part 8.8731704 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1738
0.5074 0.5074 0.1791 0.1152 0.0770 0.0770 0.0406 0.0304 0.0304
free energy = -0.881623505120E+02 energy without entropy= -0.876598841215E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 11) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1645910E+00 (-0.1188362E+00)
number of electron 97.9999989 magnetization
augmentation part 8.8366140 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1853
0.5896 0.5896 0.1664 0.1664 0.1261 0.0705 0.0561 0.0352 0.0287 0.0244
free energy = -0.879977595130E+02 energy without entropy= -0.873607900979E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 12) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1617038E+00 (-0.1199689E+00)
number of electron 97.9999990 magnetization
augmentation part 8.4680797 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1782
0.5990 0.5990 0.1867 0.1867 0.1278 0.0656 0.0656 0.0422 0.0347 0.0279
0.0246
free energy = -0.878360557043E+02 energy without entropy= -0.870867977257E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 13) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.1392738E-01 (-0.1367908E+00)
number of electron 97.9999967 magnetization
augmentation part 9.0548576 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1752
0.6161 0.6161 0.2078 0.2078 0.1354 0.0791 0.0791 0.0534 0.0354 0.0284
0.0226 0.0211
free energy = -0.878499830801E+02 energy without entropy= -0.872569400830E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 14) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.1649926E+00 (-0.4957928E-01)
number of electron 97.9999970 magnetization
augmentation part 8.8469608 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1848
0.6717 0.6717 0.2735 0.1807 0.1807 0.1191 0.0719 0.0719 0.0518 0.0352
0.0289 0.0227 0.0227
free energy = -0.876849904387E+02 energy without entropy= -0.869460048422E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 15) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.4409907E-02 (-0.2081323E-01)
number of electron 97.9999970 magnetization
augmentation part 8.9051170 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1968
0.7496 0.7496 0.3264 0.2038 0.2038 0.1412 0.0867 0.0679 0.0679 0.0493
0.0350 0.0289 0.0225 0.0225
free energy = -0.876894003452E+02 energy without entropy= -0.868976872347E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 16) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.5301647E-01 (-0.4301816E-01)
number of electron 97.9999967 magnetization
augmentation part 8.9541685 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2093
0.8586 0.8586 0.3239 0.3239 0.1668 0.1668 0.0987 0.0712 0.0712 0.0516
0.0393 0.0351 0.0289 0.0225 0.0225
free energy = -0.877424168175E+02 energy without entropy= -0.869693114592E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 17) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.7738215E-02 (-0.2126119E-01)
number of electron 97.9999968 magnetization
augmentation part 8.9531705 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2505
1.1243 1.1243 0.4466 0.4466 0.1730 0.1730 0.1123 0.0831 0.0692 0.0649
0.0501 0.0353 0.0317 0.0290 0.0225 0.0225
free energy = -0.877501550329E+02 energy without entropy= -0.869757005110E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 18) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.1044608E-01 (-0.8221835E-01)
number of electron 97.9999978 magnetization
augmentation part 8.7915391 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2533
1.2123 1.2123 0.4682 0.4682 0.1752 0.1752 0.1196 0.0818 0.0780 0.0694
0.0576 0.0484 0.0352 0.0291 0.0310 0.0225 0.0225
free energy = -0.877606011118E+02 energy without entropy= -0.869257760741E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 19) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.7992485E-01 (-0.2963933E-01)
number of electron 97.9999982 magnetization
augmentation part 8.7575160 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2580
1.2596 1.2596 0.4864 0.4864 0.2201 0.1686 0.1686 0.1138 0.0906 0.0704
0.0704 0.0591 0.0494 0.0352 0.0291 0.0311 0.0225 0.0225
free energy = -0.876806762626E+02 energy without entropy= -0.868359061762E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 20) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.2022362E-02 (-0.6836011E-02)
number of electron 97.9999981 magnetization
augmentation part 8.7681299 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2611
1.3017 1.3017 0.5289 0.5289 0.2447 0.1711 0.1711 0.1374 0.1079 0.0799
0.0705 0.0705 0.0575 0.0491 0.0352 0.0291 0.0311 0.0225 0.0225
free energy = -0.876826986247E+02 energy without entropy= -0.868457404711E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 21) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1808506E-02 (-0.6622277E-02)
number of electron 97.9999983 magnetization
augmentation part 8.7459349 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2775
1.3521 1.3521 0.5983 0.5983 0.3233 0.3233 0.1712 0.1712 0.1159 0.0854
0.0781 0.0670 0.0670 0.0576 0.0492 0.0352 0.0291 0.0311 0.0225 0.0225
free energy = -0.876808901185E+02 energy without entropy= -0.868194377606E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 22) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1039326E-02 (-0.5633278E-02)
number of electron 97.9999980 magnetization
augmentation part 8.7860988 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3050
1.4720 1.4720 0.7743 0.7743 0.4009 0.4009 0.1727 0.1727 0.1165 0.0991
0.0896 0.0777 0.0673 0.0673 0.0574 0.0492 0.0352 0.0225 0.0225 0.0291
0.0311
free energy = -0.876798507923E+02 energy without entropy= -0.868366278797E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 23) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.5152636E-01 (-0.2639010E-01)
number of electron 97.9999972 magnetization
augmentation part 8.7997946 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3116
1.5431 1.5431 0.8379 0.8379 0.4082 0.4082 0.1874 0.1713 0.1713 0.1168
0.0880 0.0880 0.0738 0.0669 0.0669 0.0575 0.0492 0.0352 0.0225 0.0225
0.0291 0.0311
free energy = -0.877313771490E+02 energy without entropy= -0.869118882081E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 24) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.6538291E-01 (-0.1395246E-01)
number of electron 97.9999976 magnetization
augmentation part 8.7958273 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3098
1.5799 1.5799 0.8585 0.8585 0.4110 0.4110 0.2457 0.1703 0.1703 0.1171
0.1044 0.0830 0.0830 0.0721 0.0670 0.0670 0.0575 0.0492 0.0352 0.0225
0.0225 0.0291 0.0311
free energy = -0.876659942383E+02 energy without entropy= -0.868232232814E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 25) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.4448100E-02 (-0.5030428E-02)
number of electron 97.9999977 magnetization
augmentation part 8.7942652 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3169
1.6486 1.6486 0.8759 0.8759 0.4309 0.4309 0.3350 0.1993 0.1702 0.1702
0.1170 0.0890 0.0890 0.0756 0.0674 0.0674 0.0675 0.0575 0.0492 0.0352
0.0225 0.0225 0.0291 0.0311
free energy = -0.876615461386E+02 energy without entropy= -0.868321230607E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 26) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.4258560E-02 (-0.1869342E-02)
number of electron 97.9999975 magnetization
augmentation part 8.8115845 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3152
1.6952 1.6952 0.8686 0.8686 0.4582 0.4582 0.3529 0.2427 0.1699 0.1699
0.1169 0.0966 0.0849 0.0849 0.0707 0.0675 0.0675 0.0652 0.0575 0.0492
0.0352 0.0225 0.0225 0.0291 0.0311
free energy = -0.876658046988E+02 energy without entropy= -0.868480273995E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 27) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.9859477E-03 (-0.1275803E-02)
number of electron 97.9999973 magnetization
augmentation part 8.8255215 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3260
1.9731 1.4047 0.9123 0.9123 0.5586 0.5586 0.3671 0.3671 0.1710 0.1710
0.1807 0.1171 0.0931 0.0879 0.0819 0.0736 0.0672 0.0672 0.0643 0.0575
0.0492 0.0352 0.0225 0.0225 0.0291 0.0311
free energy = -0.876648187511E+02 energy without entropy= -0.868420732042E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 28) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1661794E-01 (-0.4118219E-02)
number of electron 97.9999975 magnetization
augmentation part 8.7782037 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3332
2.0667 1.3869 0.9294 0.9294 0.6914 0.6914 0.3890 0.3890 0.1976 0.1704
0.1704 0.1164 0.0997 0.0881 0.0881 0.0741 0.0741 0.0667 0.0667 0.0645
0.0575 0.0492 0.0352 0.0225 0.0225 0.0311 0.0291
free energy = -0.876814366890E+02 energy without entropy= -0.868457582377E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 29) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.1638560E-01 (-0.1307467E-02)
number of electron 97.9999975 magnetization
augmentation part 8.7903392 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3391
2.2723 1.1542 1.0141 1.0141 0.7898 0.7898 0.3987 0.3987 0.1963 0.1701
0.1701 0.1398 0.1172 0.0225 0.0225 0.0291 0.0352 0.0311 0.0968 0.0882
0.0882 0.0492 0.0755 0.0755 0.0575 0.0670 0.0670 0.0642
free energy = -0.876650510859E+02 energy without entropy= -0.868328592101E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 30) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.2163106E-02 (-0.4736477E-03)
number of electron 97.9999974 magnetization
augmentation part 8.7998155 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3473
2.3489 1.0898 1.0898 0.9508 0.8689 0.8689 0.4293 0.4293 0.3326 0.2172
0.1702 0.1702 0.1307 0.1181 0.0225 0.0225 0.0352 0.0291 0.0311 0.0901
0.0901 0.0492 0.0841 0.0575 0.0730 0.0730 0.0669 0.0669 0.0643
free energy = -0.876628879799E+02 energy without entropy= -0.868308215864E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 31) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.5347545E-03 (-0.2297973E-03)
number of electron 97.9999974 magnetization
augmentation part 8.8072297 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3486
2.3887 1.2154 1.2154 0.8418 0.8418 0.8124 0.4675 0.4675 0.3631 0.2331
0.1703 0.1703 0.1760 0.1193 0.1193 0.0225 0.0225 0.0291 0.0352 0.0311
0.0901 0.0901 0.0492 0.0840 0.0575 0.0733 0.0733 0.0669 0.0669 0.0642
free energy = -0.876634227344E+02 energy without entropy= -0.868373639298E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 32) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.1545201E-02 (-0.4451794E-04)
number of electron 97.9999974 magnetization
augmentation part 8.8110685 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3711
2.4837 1.4038 1.4038 0.8676 0.8676 0.7409 0.7409 0.4160 0.4160 0.3773
0.2122 0.1702 0.1702 0.1385 0.1199 0.1199 0.0225 0.0225 0.0291 0.0352
0.0311 0.0902 0.0902 0.0492 0.0839 0.0575 0.0732 0.0732 0.0669 0.0669
0.0642
free energy = -0.876649679357E+02 energy without entropy= -0.868392743383E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 33) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) : 0.4265803E-04 (-0.1058682E-03)
number of electron 97.9999974 magnetization
augmentation part 8.8125105 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3933
2.5072 1.6044 1.6044 0.9012 0.9012 0.7948 0.6662 0.6662 0.4066 0.4066
0.3393 0.2122 0.1702 0.1702 0.1399 0.1197 0.1197 0.0225 0.0225 0.0291
0.0352 0.0311 0.0902 0.0902 0.0492 0.0838 0.0575 0.0732 0.0732 0.0669
0.0669 0.0642
free energy = -0.876649252777E+02 energy without entropy= -0.868404428437E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 34) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.4856313E-03 (-0.2365868E-04)
number of electron 97.9999974 magnetization
augmentation part 8.8085762 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4192
2.6162 1.9510 1.5093 0.9389 0.9389 0.9029 0.9029 0.6037 0.5125 0.4108
0.4108 0.3474 0.2120 0.1702 0.1702 0.1394 0.1198 0.1198 0.0225 0.0225
0.0291 0.0352 0.0311 0.0902 0.0902 0.0492 0.0838 0.0575 0.0732 0.0732
0.0669 0.0669 0.0642
free energy = -0.876654109090E+02 energy without entropy= -0.868400138563E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 35) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1550011E-03 (-0.5052150E-04)
number of electron 97.9999973 magnetization
augmentation part 8.8172570 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4408
2.9156 2.1130 1.5155 1.0416 1.0416 0.8760 0.8760 0.6258 0.6258 0.4187
0.4187 0.3658 0.3658 0.2121 0.1702 0.1702 0.1394 0.1198 0.1198 0.0225
0.0225 0.0352 0.0291 0.0311 0.0902 0.0902 0.0492 0.0838 0.0575 0.0732
0.0732 0.0669 0.0669 0.0642
free energy = -0.876655659101E+02 energy without entropy= -0.868436062495E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 36) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.1350732E-03 (-0.7525863E-05)
number of electron 97.9999974 magnetization
augmentation part 8.8149789 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4594
2.8141 2.3847 1.6834 0.9871 0.9871 0.9037 0.9037 0.9121 0.6243 0.5560
0.4104 0.4104 0.3566 0.3566 0.2120 0.1702 0.1702 0.1394 0.1198 0.1198
0.0225 0.0225 0.0352 0.0291 0.0311 0.0902 0.0902 0.0492 0.0838 0.0575
0.0732 0.0732 0.0669 0.0669 0.0642
free energy = -0.876657009833E+02 energy without entropy= -0.868423418547E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 37) ---------------------------------------
eigenvalue-minimisations : 90
total energy-change (2. order) :-0.8265892E-04 (-0.1764520E-05)
number of electron 97.9999974 magnetization
augmentation part 8.8136854 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5082
3.7225 2.4238 1.5859 1.5859 0.9153 0.9153 0.9562 0.8877 0.8877 0.5771
0.5110 0.4113 0.4113 0.3586 0.3586 0.2120 0.1702 0.1702 0.1394 0.1198
0.1198 0.0225 0.0225 0.0352 0.0291 0.0311 0.0902 0.0902 0.0492 0.0838
0.0575 0.0732 0.0732 0.0669 0.0669 0.0642
free energy = -0.876657836422E+02 energy without entropy= -0.868420095240E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 38) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.1492151E-03 (-0.1226493E-04)
number of electron 97.9999974 magnetization
augmentation part 8.8153318 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5439
4.5136 2.3848 1.9716 1.5584 0.9750 0.9449 0.9449 0.9051 0.9051 0.6295
0.6295 0.4152 0.4152 0.3970 0.3970 0.3505 0.2120 0.1702 0.1702 0.1394
0.1198 0.1198 0.0225 0.0225 0.0291 0.0352 0.0311 0.0902 0.0902 0.0492
0.0838 0.0575 0.0732 0.0732 0.0669 0.0669 0.0642
free energy = -0.876659328573E+02 energy without entropy= -0.868432465646E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 39) ---------------------------------------
eigenvalue-minimisations : 81
total energy-change (2. order) : 0.4355970E-06 (-0.3102471E-05)
number of electron 97.9999974 magnetization
augmentation part 8.8153318 magnetization
free energy = -0.876659324217E+02 energy without entropy= -0.868425978891E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201 0.7089 0.6991
(the norm of the test charge is 1.0000)
1-112.0636 2 -79.6777 3 -41.2340 4 -43.6742 5 -41.3348
6 -42.6892 7 -41.5654 8 -43.4399 9 -43.1080 10 -45.6118
11 -41.5578 12 -41.2278 13 -41.5023 14 -44.2641 15 -40.6148
16 -41.2954 17 -41.1752 18 -41.3362 19 -40.5880 20 -41.4740
21 -42.3775 22 -41.5636 23 -41.2928 24 -41.5013 25 -41.6104
26 -41.2244 27 -41.3087 28 -41.1873 29 -74.7738 30 -74.7231
31 -74.7816 32 -74.6822 33 -61.8232 34 -59.6907 35 -62.5011
36 -59.6583 37 -61.6929 38 -62.6811 39 -62.6621 40 -62.4839
E-fermi : -5.4997 XC(G=0): -2.4889 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.6054 2.00000
2 -26.5733 2.00000
3 -26.4566 2.00000
4 -26.3843 2.00000
5 -26.2778 2.00000
6 -23.4557 2.00000
7 -20.3645 2.00000
8 -17.0802 2.00000
9 -16.9894 2.00000
10 -16.9613 2.00000
11 -16.1559 2.00000
12 -16.0395 2.00000
13 -15.9512 2.00000
14 -15.7630 2.00000
15 -14.0217 2.00000
16 -13.9668 2.00000
17 -13.9553 2.00000
18 -13.9087 2.00000
19 -13.8898 2.00000
20 -10.7011 2.00000
21 -10.6054 2.00000
22 -10.0001 2.00000
23 -9.9826 2.00000
24 -9.9334 2.00000
25 -9.4252 2.00000
26 -9.1941 2.00000
27 -9.0640 2.00000
28 -7.7766 2.00000
29 -7.7120 2.00000
30 -7.5428 2.00000
31 -7.2387 2.00000
32 -5.8877 2.01934
33 -5.7291 2.06883
34 -5.7084 2.05813
35 -5.6807 2.02444
36 -5.6480 1.94701
37 -5.6450 1.93745
38 -5.6281 1.87561
39 -5.6050 1.76835
40 -5.5929 1.70128
41 -5.5812 1.63026
42 -5.5753 1.59161
43 -5.5514 1.42141
44 -5.5498 1.40915
45 -5.5339 1.28435
46 -5.5179 1.15329
47 -5.5103 1.08929
48 -5.5070 1.06164
49 -5.4996 0.99862
50 -5.4916 0.93149
51 -5.4864 0.88699
52 -5.4761 0.80172
53 -5.4697 0.74925
54 -5.4579 0.65424
55 -5.4522 0.60979
56 -5.4462 0.56441
57 -5.4404 0.52138
58 -5.4235 0.40396
59 -5.4170 0.36204
60 -5.4061 0.29557
61 -5.3788 0.15590
62 -5.3764 0.14518
63 -5.3581 0.07475
64 -5.3489 0.04533
65 -5.3085 -0.03998
66 -5.2627 -0.07040
67 -5.2325 -0.06765
68 -5.1762 -0.04448
69 -5.0837 -0.01223
70 -5.0445 -0.00593
71 -4.9773 -0.00138
72 -3.3794 -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
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald -158.02109 -351.15898 233.04151 24.71080 -116.51983 203.40977
Hartree 1273.03974 877.46137 1671.87737 -23.40335 -38.38151 138.77415
E(xc) -348.56211 -347.39715 -348.56685 0.28650 -0.71047 0.33244
Local -2198.58580 -1572.88909 -2985.14285 30.09752 146.07560 -336.48675
n-local -14.31238 -4.24170 -6.43800 -4.43073 -4.10414 1.44941
augment 189.90320 188.90085 189.51267 0.20167 0.62989 -0.41320
Kinetic 1231.72102 1187.08455 1222.81072 -29.08854 10.17352 -8.62728
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -12.7095590 -10.1322838 -10.7975576 -1.6261218 -2.8369327 -1.5614669
in kB -6.0334718 -4.8099898 -5.1258080 -0.7719512 -1.3467465 -0.7412584
external PRESSURE = -5.3230899 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.659E+02 -.259E+03 0.895E+02 -.667E+02 0.264E+03 -.915E+02 0.114E+00 -.481E+01 0.140E+01 0.156E-02 0.312E-01 -.154E-02
-.244E+02 0.481E+02 0.170E+01 0.251E+02 -.480E+02 -.138E+01 -.856E+00 -.132E+00 -.435E+00 -.635E-02 -.528E-02 0.300E-01
0.940E+01 0.291E+01 -.769E+01 -.110E+02 -.686E+01 0.983E+01 0.167E+01 0.407E+01 -.220E+01 0.430E-02 0.803E-02 -.256E-02
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0.279E+01 -.271E+01 -.159E+01 -.287E+01 0.269E+01 0.151E+01 0.935E-04 0.568E-02 -.121E-01 -.674E-04 0.222E-02 -.125E-02
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0.480E+01 0.127E+01 -.109E+01 -.452E+01 -.110E+01 0.110E+01 0.236E-01 0.143E-01 0.532E-01 0.384E-03 -.213E-02 0.466E-02
0.275E+01 -.992E+01 -.216E+01 -.306E+01 0.968E+01 0.193E+01 -.377E-01 -.965E-02 0.935E-02 0.581E-02 -.569E-03 0.159E-02
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0.273E+01 0.141E+03 -.456E+02 -.370E+01 -.147E+03 0.491E+02 0.672E+00 0.468E+01 -.351E+01 -.201E-01 -.108E-01 -.674E-01
0.649E+01 0.188E+02 -.994E+01 -.681E+01 -.189E+02 0.990E+01 0.550E+00 0.168E+00 0.619E-01 -.142E-01 -.932E-02 0.248E-02
0.129E+02 -.409E+02 -.179E+01 -.133E+02 0.416E+02 0.174E+01 0.491E+00 -.119E+01 0.158E+00 0.309E-01 0.926E-02 0.649E-02
0.361E+02 0.251E+02 0.465E+02 -.361E+02 -.247E+02 -.472E+02 -.972E-01 -.372E+00 0.463E+00 0.121E-01 -.867E-02 0.270E-02
0.386E+02 0.212E+02 -.156E+02 -.479E+02 -.171E+02 0.296E+02 0.935E+01 -.389E+01 -.141E+02 0.317E-01 -.215E-01 0.203E-01
-.900E+02 -.176E+03 0.226E+02 0.990E+02 0.201E+03 -.264E+02 -.886E+01 -.248E+02 0.380E+01 -.151E-01 -.213E-01 -.363E-01
0.274E+02 0.443E+01 -.131E+02 -.273E+02 -.496E+01 0.130E+02 -.416E-01 0.752E+00 0.247E+00 0.985E-02 -.941E-02 -.247E-02
-.547E+02 0.145E+03 -.791E+02 0.492E+02 -.152E+03 0.771E+02 0.613E+01 0.697E+01 0.262E+01 -.733E-02 0.104E-01 0.242E-02
-.219E+02 0.153E+02 -.433E+01 0.372E+02 -.219E+02 0.986E+01 -.149E+02 0.639E+01 -.544E+01 -.194E-01 -.492E-02 -.381E-02
-.917E+01 0.207E+02 0.778E-02 0.949E+01 -.215E+02 -.299E+00 -.398E+00 0.107E+01 0.401E+00 0.949E-02 -.858E-03 0.331E-02
0.155E+02 -.968E+01 0.745E+01 -.153E+02 0.998E+01 -.766E+01 -.354E+00 -.396E+00 0.347E+00 -.161E-01 0.119E-02 -.558E-02
0.391E+01 0.783E+01 0.650E+01 -.395E+01 -.763E+01 -.675E+01 0.689E-01 -.295E+00 0.380E+00 -.207E-02 -.266E-02 -.274E-03
-----------------------------------------------------------------------------------------------
0.664E+01 0.108E+02 0.103E+02 -.666E-14 -.746E-13 -.231E-13 -.665E+01 -.108E+02 -.102E+02 0.196E-01 -.518E-01 -.901E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.73600 7.41664 7.85737 -0.731918 0.610125 -0.615748
-9.19567 -0.18862 24.63269 -0.157161 -0.057235 -0.081548
3.40666 4.88844 3.56610 0.046556 0.131414 -0.063154
2.40447 13.39321 3.54940 -0.008509 -0.419590 1.827339
1.25767 9.52310 8.73899 -0.080942 -0.012194 -0.099361
2.61818 0.65689 9.67900 -0.088924 0.262160 0.169771
7.18317 4.79102 12.47792 0.008526 0.013736 -0.129114
2.33935 13.93759 1.97204 -0.058454 0.434446 -1.048083
11.04072 3.77114 3.61151 -0.001501 0.143940 -0.159550
5.50237 15.50803 0.66345 0.176535 0.351891 0.004381
5.61625 14.37945 4.78948 -0.153711 0.023683 -0.097791
-0.36102 15.51149 7.41056 0.062970 0.062703 0.130555
6.48046 1.62122 4.05514 0.239956 0.114735 0.067714
2.42258 13.53646 2.75076 0.064947 0.012935 -0.779635
6.43275 5.07824 1.50950 0.056917 0.102317 -0.064968
12.39529 5.83506 1.78129 -0.172331 -0.320066 0.153941
7.08724 9.24747 14.66713 0.000079 -0.011910 0.000335
0.76818 4.99426 6.69074 0.039100 -0.104826 0.005997
6.70334 5.74816 1.29251 -0.043716 -0.008996 0.079403
7.19093 1.83775 4.21845 -0.180952 -0.038845 -0.049283
9.29071 6.31212 9.29882 -0.188636 -1.192057 -0.126083
5.07348 14.64892 4.33575 0.097504 -0.086303 0.112154
12.72843 6.42713 1.48813 0.172736 0.321577 -0.155358
14.08837 3.06591 -0.82860 0.298473 0.189530 0.068143
1.94052 4.81909 13.82380 -0.341680 -0.244273 -0.225056
3.66215 5.51680 3.22769 -0.034450 -0.128472 0.058143
5.60483 11.59059 7.75069 0.035342 0.089943 0.099026
13.46903 9.25370 5.90008 0.068280 0.105065 -0.042045
5.89067 1.44910 0.68468 -0.315980 -0.680581 -0.074217
12.19301 -12.40441 -19.53437 0.219670 0.059097 0.018193
0.92242 19.36793 40.49699 0.101338 -0.486221 0.110151
49.56090 -43.64508 28.43886 -0.154438 -0.023167 -0.242915
2.01827 1.03080 10.58650 0.110436 0.181302 -0.062191
6.28009 2.54899 0.51695 0.154749 0.278830 0.039764
3.83569 2.34378 4.68470 0.004223 0.207227 0.087722
8.42540 5.78335 8.73489 0.576262 0.246880 0.629438
12.07452 3.40175 3.90555 0.385330 -0.147978 0.083382
37.05098 3.13114 -8.23951 -0.060633 0.219730 0.113643
15.59784 3.83000 17.72811 -0.169836 -0.096559 0.123699
-47.04804 56.86579 -12.40088 0.023842 -0.103994 0.133205
-----------------------------------------------------------------------------------
total drift: 0.012727 -0.000436 0.000173
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -87.6659324217 eV
energy without entropy= -86.8425978891 energy(sigma->0) = -87.39148758
d Force = 0.1782955E+00[ 0.384E-01, 0.318E+00] d Energy = 0.2479845E+00-0.697E-01
d Force = 0.1029520E+01[-0.240E+01, 0.446E+01] d Ewald = 0.1109372E+01-0.799E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.508E+00 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 36.1594
eigenvalue spectrum of G is380.3756 73.4000 48.4332 16.4939 7.6474 6.5023 3.3443 1.7657 1.2651 1.2651
0.3338 0.4817 0.4817 0.3976 0.2034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.6672970E-03 (-0.3476948E+01)
number of electron 97.9999966 magnetization
augmentation part 8.7444999 magnetization
free energy = -0.876652655602E+02 energy without entropy= -0.868698494333E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 2) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.3454084E+01 (-0.1016898E+01)
number of electron 97.9999939 magnetization
augmentation part 9.8382496 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0799
0.0799
free energy = -0.911193498812E+02 energy without entropy= -0.908376211797E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 3) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.5470788E+00 (-0.1088962E+01)
number of electron 97.9999998 magnetization
augmentation part 7.8337405 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1295
0.2269 0.0322
free energy = -0.916664287039E+02 energy without entropy= -0.915651794134E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 4) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.7274517E+00 (-0.9493005E+00)
number of electron 97.9999955 magnetization
augmentation part 8.8146041 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1289
0.2996 0.0582 0.0288
free energy = -0.909389769990E+02 energy without entropy= -0.909092129421E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 5) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.6048868E-01 (-0.6569961E+00)
number of electron 98.0000009 magnetization
augmentation part 8.3592779 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1177
0.3346 0.0793 0.0313 0.0254
free energy = -0.909994656835E+02 energy without entropy= -0.908613509023E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 6) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2129550E+01 (-0.5069916E+00)
number of electron 97.9999938 magnetization
augmentation part 9.0224676 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1008
0.3218 0.0946 0.0361 0.0273 0.0244
free energy = -0.888699157637E+02 energy without entropy= -0.884207134166E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 7) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.6344472E+00 (-0.2642369E+00)
number of electron 97.9999964 magnetization
augmentation part 9.0685258 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0908
0.2864 0.1242 0.0544 0.0338 0.0229 0.0229
free energy = -0.882354685260E+02 energy without entropy= -0.876013186070E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 8) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.2200305E+00 (-0.1560146E+00)
number of electron 97.9999969 magnetization
augmentation part 8.7715270 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0823
0.2070 0.1833 0.0765 0.0363 0.0272 0.0272 0.0188
free energy = -0.880154380123E+02 energy without entropy= -0.873481342590E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 9) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.4358867E-01 (-0.7574146E-01)
number of electron 97.9999949 magnetization
augmentation part 8.8884295 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1024
0.2798 0.2798 0.1129 0.0516 0.0315 0.0229 0.0229 0.0174
free energy = -0.880590266816E+02 energy without entropy= -0.874408341798E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 10) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.2081849E+00 (-0.6341692E-01)
number of electron 97.9999962 magnetization
augmentation part 8.9398639 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1010
0.2996 0.2996 0.1164 0.0616 0.0370 0.0322 0.0229 0.0229 0.0169
free energy = -0.878508417507E+02 energy without entropy= -0.871226987329E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 11) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1138245E+00 (-0.9034992E-01)
number of electron 97.9999964 magnetization
augmentation part 8.9124423 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1020
0.3188 0.3188 0.1265 0.0843 0.0486 0.0319 0.0262 0.0237 0.0237 0.0170
free energy = -0.877370172697E+02 energy without entropy= -0.869832609981E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 12) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1057254E+00 (-0.5311481E-01)
number of electron 97.9999967 magnetization
augmentation part 8.7975415 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1212
0.3798 0.3798 0.2117 0.1254 0.0698 0.0471 0.0321 0.0235 0.0235 0.0238
0.0170
free energy = -0.876312918623E+02 energy without entropy= -0.867886520000E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 13) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.1318629E+00 (-0.3829631E-01)
number of electron 97.9999971 magnetization
augmentation part 8.8053224 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1624
0.5331 0.5331 0.4771 0.1276 0.0775 0.0486 0.0325 0.0325 0.0170 0.0233
0.0233 0.0232
free energy = -0.877631547751E+02 energy without entropy= -0.869337449820E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 14) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.5150009E-01 (-0.6721957E-01)
number of electron 97.9999970 magnetization
augmentation part 8.7182537 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1697
0.7715 0.4866 0.4866 0.1281 0.0813 0.0557 0.0474 0.0313 0.0313 0.0170
0.0233 0.0233 0.0230
free energy = -0.878146548688E+02 energy without entropy= -0.870235180423E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 15) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.8779078E-01 (-0.2879854E-01)
number of electron 97.9999969 magnetization
augmentation part 8.7153878 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1678
0.9173 0.4498 0.4498 0.1259 0.1027 0.0708 0.0488 0.0170 0.0233 0.0233
0.0231 0.0342 0.0328 0.0303
free energy = -0.877268640908E+02 energy without entropy= -0.869175986274E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 16) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.5888718E-01 (-0.8261694E-02)
number of electron 97.9999967 magnetization
augmentation part 8.7654550 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1758
1.0880 0.4142 0.4142 0.2104 0.1362 0.0778 0.0652 0.0479 0.0324 0.0324
0.0310 0.0170 0.0233 0.0233 0.0231
free energy = -0.876679769076E+02 energy without entropy= -0.868458681336E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 17) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.4464963E-01 (-0.1496974E-01)
number of electron 97.9999966 magnetization
augmentation part 8.7941647 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1972
1.3108 0.4400 0.4400 0.3415 0.1281 0.1281 0.0770 0.0598 0.0478 0.0323
0.0323 0.0308 0.0170 0.0233 0.0233 0.0231
free energy = -0.876233272741E+02 energy without entropy= -0.867796077465E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 18) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2459891E-01 (-0.1422607E-01)
number of electron 97.9999963 magnetization
augmentation part 8.8630728 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2150
1.5696 0.4378 0.4378 0.4454 0.1955 0.1332 0.0806 0.0710 0.0550 0.0481
0.0322 0.0322 0.0308 0.0170 0.0233 0.0233 0.0231
free energy = -0.876479261841E+02 energy without entropy= -0.868379675022E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 19) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.6862991E-02 (-0.3650785E-02)
number of electron 97.9999965 magnetization
augmentation part 8.8331144 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2390
1.8824 0.6344 0.4209 0.4209 0.2683 0.1383 0.1087 0.0782 0.0657 0.0540
0.0480 0.0323 0.0323 0.0308 0.0170 0.0233 0.0233 0.0231
free energy = -0.876410631935E+02 energy without entropy= -0.868223194687E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 20) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1446680E-01 (-0.7233783E-02)
number of electron 97.9999965 magnetization
augmentation part 8.8196308 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2462
2.0131 0.7350 0.4223 0.4223 0.3002 0.1421 0.1291 0.0889 0.0776 0.0640
0.0533 0.0481 0.0323 0.0323 0.0308 0.0170 0.0233 0.0233 0.0231
free energy = -0.876265963926E+02 energy without entropy= -0.867935958595E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 21) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.1902805E-02 (-0.2449584E-02)
number of electron 97.9999965 magnetization
augmentation part 8.7989844 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2552
2.0818 0.8314 0.4290 0.4290 0.3700 0.1939 0.1474 0.1160 0.0822 0.0761
0.0633 0.0531 0.0481 0.0170 0.0323 0.0323 0.0308 0.0233 0.0233 0.0231
free energy = -0.876284991976E+02 energy without entropy= -0.867800673438E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 22) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1017266E-02 (-0.6503614E-03)
number of electron 97.9999966 magnetization
augmentation part 8.7985817 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2649
2.1530 0.9685 0.4831 0.4285 0.4285 0.2373 0.1521 0.1233 0.0928 0.0787
0.0707 0.0631 0.0532 0.0481 0.0170 0.0323 0.0323 0.0308 0.0233 0.0233
0.0231
free energy = -0.876295164640E+02 energy without entropy= -0.867816988334E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 23) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.2751485E-02 (-0.4941137E-03)
number of electron 97.9999966 magnetization
augmentation part 8.7967982 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2650
2.1935 1.0164 0.5113 0.4262 0.4262 0.2600 0.1644 0.1375 0.1162 0.0873
0.0767 0.0693 0.0626 0.0531 0.0481 0.0170 0.0323 0.0323 0.0308 0.0233
0.0233 0.0231
free energy = -0.876267649786E+02 energy without entropy= -0.867811618549E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 24) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1125502E-02 (-0.3020599E-03)
number of electron 97.9999966 magnetization
augmentation part 8.8034751 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2665
2.2268 1.0403 0.5254 0.4252 0.4252 0.3355 0.2043 0.1530 0.1212 0.0993
0.0797 0.0797 0.0672 0.0628 0.0532 0.0481 0.0170 0.0233 0.0233 0.0231
0.0323 0.0323 0.0308
free energy = -0.876256394769E+02 energy without entropy= -0.867804693482E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 25) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.3395753E-03 (-0.1316854E-03)
number of electron 97.9999965 magnetization
augmentation part 8.8090351 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2836
2.3022 1.0627 0.7541 0.5092 0.4265 0.4265 0.2361 0.1717 0.1352 0.1232
0.0911 0.0803 0.0750 0.0672 0.0626 0.0531 0.0481 0.0170 0.0233 0.0233
0.0231 0.0323 0.0323 0.0308
free energy = -0.876259790522E+02 energy without entropy= -0.867804072975E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 26) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.7086170E-04 (-0.4506680E-04)
number of electron 97.9999965 magnetization
augmentation part 8.8110980 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2848
2.3406 1.0735 0.8907 0.5163 0.4265 0.4265 0.2380 0.1833 0.1402 0.1238
0.1047 0.0889 0.0791 0.0752 0.0669 0.0626 0.0531 0.0481 0.0170 0.0233
0.0233 0.0231 0.0323 0.0323 0.0308
free energy = -0.876260499139E+02 energy without entropy= -0.867832306363E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 27) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) : 0.3361847E-04 (-0.3795195E-04)
number of electron 97.9999965 magnetization
augmentation part 8.8096332 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2936
2.3850 1.1360 0.9682 0.5202 0.4263 0.4263 0.3577 0.2429 0.1703 0.1377
0.1224 0.0926 0.0837 0.0786 0.0738 0.0670 0.0626 0.0531 0.0481 0.0170
0.0233 0.0233 0.0231 0.0323 0.0323 0.0308
free energy = -0.876260162954E+02 energy without entropy= -0.867830531470E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 28) ---------------------------------------
eigenvalue-minimisations : 90
total energy-change (2. order) :-0.6648609E-04 (-0.7991562E-05)
number of electron 97.9999965 magnetization
augmentation part 8.8092249 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3062
2.4472 1.3283 0.9873 0.5811 0.5094 0.4263 0.4263 0.2391 0.1828 0.1391
0.1391 0.1223 0.0927 0.0820 0.0786 0.0736 0.0670 0.0626 0.0531 0.0481
0.0170 0.0233 0.0233 0.0231 0.0323 0.0323 0.0308
free energy = -0.876260827815E+02 energy without entropy= -0.867835510589E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 29) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.3259706E-04 (-0.4054102E-05)
number of electron 97.9999965 magnetization
augmentation part 8.8083766 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3299
2.5310 1.4775 1.0332 0.7759 0.4264 0.4264 0.5264 0.4820 0.2437 0.1782
0.1410 0.1348 0.1213 0.0924 0.0820 0.0785 0.0736 0.0670 0.0626 0.0531
0.0481 0.0170 0.0233 0.0233 0.0231 0.0323 0.0323 0.0308
free energy = -0.876261153786E+02 energy without entropy= -0.867826944591E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 30) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) : 0.4156621E-05 (-0.1184952E-04)
number of electron 97.9999965 magnetization
augmentation part 8.8097888 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3584
2.5892 1.6170 1.2865 0.9059 0.5802 0.5802 0.4265 0.4265 0.4240 0.2449
0.1777 0.1414 0.1340 0.1215 0.0924 0.0170 0.0233 0.0233 0.0231 0.0308
0.0323 0.0323 0.0481 0.0531 0.0820 0.0785 0.0736 0.0626 0.0670
free energy = -0.876261112220E+02 energy without entropy= -0.867833254286E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 31) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) :-0.7581898E-04 (-0.2731371E-05)
number of electron 97.9999965 magnetization
augmentation part 8.8094102 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3971
2.7655 2.1393 1.5118 0.9449 0.6909 0.5957 0.4264 0.4264 0.4798 0.3737
0.2452 0.1777 0.1415 0.1341 0.1214 0.0924 0.0170 0.0233 0.0233 0.0231
0.0323 0.0323 0.0308 0.0481 0.0531 0.0820 0.0785 0.0736 0.0626 0.0670
free energy = -0.876261870409E+02 energy without entropy= -0.867834246822E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 32) ---------------------------------------
eigenvalue-minimisations : 90
total energy-change (2. order) :-0.3457836E-04 (-0.1322945E-05)
number of electron 97.9999965 magnetization
augmentation part 8.8100048 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4374
3.3076 2.4481 1.5740 0.9768 0.7476 0.7476 0.4264 0.4264 0.4890 0.4890
0.3665 0.2451 0.1777 0.1415 0.1341 0.1214 0.0924 0.0170 0.0233 0.0233
0.0231 0.0308 0.0323 0.0323 0.0481 0.0531 0.0820 0.0785 0.0736 0.0626
0.0670
free energy = -0.876262216193E+02 energy without entropy= -0.867837242114E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 33) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.3431909E-04 (-0.7641758E-06)
number of electron 97.9999965 magnetization
augmentation part 8.8102565 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4757
3.9079 2.5389 1.6336 1.1236 0.8522 0.8522 0.4264 0.4264 0.5672 0.5353
0.4384 0.3609 0.2451 0.1777 0.1415 0.1341 0.1214 0.0924 0.0170 0.0233
0.0233 0.0231 0.0308 0.0323 0.0323 0.0481 0.0531 0.0820 0.0785 0.0736
0.0626 0.0670
free energy = -0.876262559384E+02 energy without entropy= -0.867838453644E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 34) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.1916550E-04 (-0.3681956E-06)
number of electron 97.9999965 magnetization
augmentation part 8.8103912 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5073
4.3778 2.5829 1.6889 1.4043 0.8651 0.8651 0.7118 0.4264 0.4264 0.5234
0.5234 0.4275 0.3580 0.2451 0.1777 0.1415 0.1341 0.1214 0.0924 0.0170
0.0233 0.0233 0.0231 0.0308 0.0323 0.0323 0.0481 0.0531 0.0820 0.0785
0.0736 0.0626 0.0670
free energy = -0.876262751039E+02 energy without entropy= -0.867839391523E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 35) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.1052262E-04 (-0.1645973E-06)
number of electron 97.9999965 magnetization
augmentation part 8.8103203 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5681
5.2208 2.6253 2.1999 1.5803 1.0842 0.8703 0.8703 0.6362 0.4264 0.4264
0.5185 0.5185 0.4206 0.3582 0.2451 0.1777 0.1415 0.1341 0.1214 0.0924
0.0170 0.0233 0.0233 0.0231 0.0308 0.0323 0.0323 0.0481 0.0531 0.0820
0.0785 0.0736 0.0626 0.0670
free energy = -0.876262856265E+02 energy without entropy= -0.867839161641E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 36) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.9684959E-05 (-0.1946993E-06)
number of electron 97.9999965 magnetization
augmentation part 8.8103203 magnetization
free energy = -0.876262953115E+02 energy without entropy= -0.867839133491E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201 0.7089 0.6991
(the norm of the test charge is 1.0000)
1-112.0921 2 -79.6886 3 -41.2390 4 -42.9370 5 -41.3508
6 -42.7445 7 -41.5777 8 -43.0834 9 -43.0887 10 -45.6737
11 -41.5819 12 -41.2425 13 -41.5360 14 -43.4459 15 -40.6121
16 -41.2546 17 -41.1911 18 -41.3473 19 -40.5853 20 -41.5068
21 -42.5189 22 -41.5891 23 -41.2522 24 -41.5089 25 -41.6111
26 -41.2308 27 -41.3271 28 -41.2037 29 -74.8353 30 -74.7303
31 -74.7897 32 -74.7035 33 -61.8416 34 -59.7461 35 -62.5155
36 -59.6519 37 -61.7096 38 -62.6868 39 -62.6768 40 -62.5039
E-fermi : -5.5099 XC(G=0): -2.4976 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.6331 2.00000
2 -26.5954 2.00000
3 -26.4995 2.00000
4 -26.4120 2.00000
5 -26.3062 2.00000
6 -23.5093 2.00000
7 -20.3748 2.00000
8 -17.1078 2.00000
9 -16.9986 2.00000
10 -16.9733 2.00000
11 -16.2214 2.00000
12 -16.0745 2.00000
13 -16.0298 2.00000
14 -15.8100 2.00000
15 -14.0366 2.00000
16 -13.9789 2.00000
17 -13.9651 2.00000
18 -13.9117 2.00000
19 -13.1464 2.00000
20 -10.6581 2.00000
21 -10.6264 2.00000
22 -9.9904 2.00000
23 -9.9706 2.00000
24 -9.9542 2.00000
25 -9.4285 2.00000
26 -9.2507 2.00000
27 -9.1097 2.00000
28 -7.7863 2.00000
29 -7.7522 2.00000
30 -7.5672 2.00000
31 -7.2829 2.00000
32 -5.8868 2.02279
33 -5.7273 2.06395
34 -5.7176 2.05734
35 -5.6867 2.01715
36 -5.6558 1.93968
37 -5.6529 1.93004
38 -5.6325 1.85159
39 -5.6090 1.73547
40 -5.5997 1.68195
41 -5.5904 1.62389
42 -5.5848 1.58721
43 -5.5611 1.41782
44 -5.5589 1.40103
45 -5.5463 1.30255
46 -5.5275 1.14882
47 -5.5209 1.09336
48 -5.5173 1.06272
49 -5.5108 1.00775
50 -5.5009 0.92394
51 -5.4971 0.89193
52 -5.4859 0.79897
53 -5.4831 0.77526
54 -5.4677 0.65191
55 -5.4625 0.61139
56 -5.4574 0.57269
57 -5.4519 0.53138
58 -5.4349 0.41245
59 -5.4303 0.38175
60 -5.4179 0.30565
61 -5.3902 0.16138
62 -5.3865 0.14520
63 -5.3666 0.06894
64 -5.3614 0.05243
65 -5.3296 -0.02337
66 -5.2796 -0.06908
67 -5.2494 -0.06924
68 -5.1849 -0.04385
69 -5.1147 -0.01726
70 -5.0470 -0.00510
71 -5.0131 -0.00249
72 -3.3867 -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
-25.934 -0.024 0.082 -0.078 -0.003 8.057 0.012 -0.039
-0.024 -25.888 -0.050 -0.067 0.080 0.012 8.034 0.024
0.082 -0.050 -25.952 -0.008 0.074 -0.039 0.024 8.065
-0.078 -0.067 -0.008 -26.012 -0.013 0.038 0.032 0.004
-0.003 0.080 0.074 -0.013 -25.928 0.002 -0.038 -0.035
8.057 0.012 -0.039 0.038 0.002 2.197 -0.002 0.015
0.012 8.034 0.024 0.032 -0.038 -0.002 2.205 -0.008
-0.039 0.024 8.065 0.004 -0.035 0.015 -0.008 2.192
0.038 0.032 0.004 8.094 0.007 -0.015 -0.013 -0.002
0.002 -0.038 -0.035 0.007 8.054 0.000 0.015 0.013
-0.004 -0.004 -0.001 0.001 -0.003 0.013 0.015 0.002
0.014 0.016 0.003 0.001 0.012 -0.023 -0.027 -0.003
-0.002 -0.002 -0.001 -0.000 -0.001 0.007 0.008 0.006
-0.000 0.001 -0.002 -0.002 -0.000 -0.002 -0.012 0.006
0.001 -0.000 0.001 -0.002 -0.002 -0.011 -0.002 -0.003
-0.003 -0.002 -0.001 0.000 -0.002 0.012 0.013 0.010
0.000 0.002 -0.003 -0.004 -0.000 -0.003 -0.019 0.010
0.002 0.000 0.002 -0.003 -0.004 -0.019 -0.003 -0.005
total augmentation occupancy for first ion, spin component: 1
2.003 0.002 0.000 -0.001 0.001 0.011 0.008 0.004 -0.004 0.005 -0.011 -0.012 0.075 -0.025 -0.009 -0.037
0.002 2.003 0.001 -0.001 0.001 0.008 0.013 0.002 -0.005 0.008 -0.013 -0.014 0.085 -0.030 -0.026 -0.042
0.000 0.001 2.002 0.000 0.000 0.004 0.002 0.005 -0.000 0.003 -0.003 -0.003 0.021 -0.009 -0.022 -0.009
-0.001 -0.001 0.000 2.002 0.000 -0.004 -0.005 -0.000 0.005 -0.001 0.004 0.001 -0.026 0.022 0.011 0.012
0.001 0.001 0.000 0.000 2.003 0.005 0.008 0.003 -0.001 0.010 -0.008 -0.011 0.057 -0.038 -0.017 -0.027
0.011 0.008 0.004 -0.004 0.005 0.026 0.016 0.013 -0.012 0.012 -0.033 -0.009 0.197 -0.057 -0.156 -0.054
0.008 0.013 0.002 -0.005 0.008 0.016 0.037 0.002 -0.012 0.025 -0.041 -0.012 0.252 -0.212 -0.054 -0.070
0.004 0.002 0.005 -0.000 0.003 0.013 0.002 0.015 0.001 0.014 -0.015 -0.004 0.136 0.043 -0.063 -0.032
-0.004 -0.005 -0.000 0.005 -0.001 -0.012 -0.012 0.001 0.012 0.002 0.031 0.005 -0.057 0.083 0.086 0.022
0.005 0.008 0.003 -0.001 0.010 0.012 0.025 0.014 0.002 0.037 -0.027 -0.009 0.280 -0.089 -0.004 -0.069
-0.011 -0.013 -0.003 0.004 -0.008 -0.033 -0.041 -0.015 0.031 -0.027 2.004 0.016 -0.209 0.134 0.139 0.155
-0.012 -0.014 -0.003 0.001 -0.011 -0.009 -0.012 -0.004 0.005 -0.009 0.016 0.005 -0.104 0.052 0.041 0.032
0.075 0.085 0.021 -0.026 0.057 0.197 0.252 0.136 -0.057 0.280 -0.209 -0.104 2.697 -0.987 -0.784 -0.684
-0.025 -0.030 -0.009 0.022 -0.038 -0.057 -0.212 0.043 0.083 -0.089 0.134 0.052 -0.987 1.448 0.172 0.283
-0.009 -0.026 -0.022 0.011 -0.017 -0.156 -0.054 -0.063 0.086 -0.004 0.139 0.041 -0.784 0.172 1.101 0.213
-0.037 -0.042 -0.009 0.012 -0.027 -0.054 -0.070 -0.032 0.022 -0.069 0.155 0.032 -0.684 0.283 0.213 0.201
0.012 0.011 0.006 -0.010 0.019 0.026 0.046 0.000 -0.023 0.021 -0.087 -0.017 0.281 -0.275 -0.121 -0.096
-0.000 0.012 0.011 -0.004 0.008 0.035 0.025 0.009 -0.023 0.006 -0.079 -0.014 0.211 -0.121 -0.218 -0.075
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald -162.47108 -347.98316 233.45691 25.19075 -114.38486 206.21925
Hartree 1268.02176 879.49842 1673.26422 -22.37981 -37.58454 139.77315
E(xc) -348.45298 -347.27840 -348.47046 0.28965 -0.70817 0.32197
Local -2189.50311 -1577.20213 -2987.96325 28.11710 143.00926 -339.28120
n-local -14.01914 -3.85157 -5.80847 -4.43365 -4.14031 1.37071
augment 189.90178 188.85185 189.51391 0.19272 0.62575 -0.41945
Kinetic 1232.15072 1185.76190 1221.89794 -28.56820 10.95222 -9.25615
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -12.2641852 -10.0952251 -12.0013417 -1.5914285 -2.2306527 -1.2717303
in kB -5.8220443 -4.7923973 -5.6972675 -0.7554817 -1.0589337 -0.6037148
external PRESSURE = -5.4372363 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.683E+02 -.259E+03 0.908E+02 -.693E+02 0.264E+03 -.927E+02 0.209E+00 -.433E+01 0.123E+01 -.876E-03 0.154E-02 -.266E-02
-.242E+02 0.477E+02 0.139E+01 0.249E+02 -.476E+02 -.103E+01 -.857E+00 -.144E+00 -.446E+00 0.315E-03 -.942E-03 -.863E-03
0.958E+01 0.302E+01 -.770E+01 -.112E+02 -.689E+01 0.978E+01 0.166E+01 0.405E+01 -.217E+01 0.142E-03 -.121E-03 0.804E-04
0.498E+01 0.134E+02 -.171E+02 -.499E+01 -.140E+02 0.197E+02 0.346E-01 0.499E+00 -.227E+01 -.113E-03 0.309E-03 -.770E-03
0.279E+01 -.272E+01 -.158E+01 -.287E+01 0.270E+01 0.149E+01 0.127E-03 0.537E-02 -.118E-01 -.361E-04 0.116E-03 -.235E-04
-.109E+02 0.193E+02 0.305E+02 0.136E+02 -.210E+02 -.346E+02 -.278E+01 0.188E+01 0.410E+01 -.416E-03 -.109E-03 -.849E-04
-.326E+01 -.619E+01 -.292E+01 0.325E+01 0.617E+01 0.282E+01 0.118E-01 0.317E-01 -.233E-01 0.271E-04 0.127E-03 0.690E-04
0.796E+01 0.148E+01 0.181E+02 -.830E+01 0.136E+00 -.214E+02 0.310E+00 -.135E+01 0.257E+01 -.797E-04 -.397E-03 0.102E-02
0.323E+02 -.111E+02 0.110E+02 -.370E+02 0.129E+02 -.124E+02 0.484E+01 -.164E+01 0.127E+01 -.440E-03 0.954E-04 -.111E-03
0.210E+02 0.767E+02 -.527E+01 -.237E+02 -.834E+02 0.517E+01 0.282E+01 0.691E+01 0.105E+00 -.192E-03 -.368E-03 0.560E-03
-.166E+02 0.209E+02 -.134E+02 0.203E+02 -.228E+02 0.166E+02 -.366E+01 0.180E+01 -.309E+01 -.402E-03 -.385E-04 -.322E-03
0.433E+01 0.725E+01 0.226E+01 -.430E+01 -.718E+01 -.213E+01 0.327E-01 -.109E-01 0.528E-02 0.602E-04 -.240E-03 -.210E-03
0.838E+01 0.110E+02 0.329E+01 -.127E+02 -.123E+02 -.426E+01 0.457E+01 0.140E+01 0.104E+01 -.190E-03 -.494E-04 0.275E-04
0.364E+01 0.133E+02 0.767E+00 -.334E+01 -.143E+02 -.817E-01 -.303E+00 0.875E+00 -.301E+00 -.230E-03 0.235E-03 0.387E-03
0.326E+01 0.131E+01 -.560E+01 -.494E+01 -.554E+01 0.688E+01 0.178E+01 0.444E+01 -.138E+01 0.134E-04 0.442E-04 0.219E-03
0.970E+01 0.721E+01 -.266E+01 -.121E+02 -.114E+02 0.472E+01 0.229E+01 0.407E+01 -.199E+01 -.792E-04 0.136E-03 0.324E-04
-.109E+01 -.365E+01 -.458E+00 0.108E+01 0.363E+01 0.447E+00 0.232E-02 0.601E-02 0.109E-01 0.757E-04 0.852E-04 0.134E-03
0.296E+01 -.637E+01 0.342E+00 -.294E+01 0.628E+01 -.274E+00 0.165E-01 -.998E-02 -.259E-01 0.103E-03 0.350E-04 -.943E-04
-.106E+02 -.306E+02 0.746E+01 0.123E+02 0.348E+02 -.885E+01 -.178E+01 -.433E+01 0.150E+01 0.207E-04 0.353E-04 0.217E-03
-.286E+02 0.364E+00 -.283E+01 0.330E+02 0.978E+00 0.379E+01 -.457E+01 -.138E+01 -.101E+01 -.133E-03 -.129E-04 0.220E-04
-.522E+02 -.119E+02 -.413E+02 0.557E+02 0.131E+02 0.438E+02 -.335E+01 -.230E+01 -.234E+01 0.545E-04 0.129E-03 -.100E-03
0.135E+02 0.792E+01 0.983E+01 -.173E+02 -.613E+01 -.129E+02 0.363E+01 -.178E+01 0.301E+01 -.542E-03 -.144E-03 -.259E-03
-.858E+01 -.242E+02 0.119E+02 0.110E+02 0.284E+02 -.141E+02 -.231E+01 -.408E+01 0.204E+01 -.720E-04 0.154E-03 0.691E-04
0.471E+01 0.133E+01 -.930E+00 -.446E+01 -.117E+01 0.971E+00 0.218E-01 0.133E-01 0.556E-01 -.174E-04 -.247E-03 0.175E-03
0.280E+01 -.990E+01 -.192E+01 -.308E+01 0.968E+01 0.170E+01 -.352E-01 -.810E-02 0.108E-01 0.115E-04 0.319E-04 0.184E-03
-.366E+01 -.291E+02 0.101E+02 0.526E+01 0.330E+02 -.122E+02 -.166E+01 -.407E+01 0.219E+01 0.113E-03 -.773E-04 0.915E-04
0.253E+01 0.203E+01 0.157E+01 -.250E+01 -.190E+01 -.144E+01 0.139E-01 -.464E-01 -.250E-01 -.451E-04 -.141E-03 -.226E-03
-.163E+01 -.299E+01 -.635E+00 0.171E+01 0.308E+01 0.618E+00 -.115E-01 0.153E-01 -.208E-01 -.526E-04 0.186E-03 -.902E-04
0.281E+01 0.141E+03 -.457E+02 -.392E+01 -.146E+03 0.488E+02 0.852E+00 0.464E+01 -.319E+01 -.174E-03 -.560E-03 0.222E-02
0.522E+01 0.189E+02 -.994E+01 -.552E+01 -.190E+02 0.989E+01 0.497E+00 0.156E+00 0.767E-01 -.161E-03 -.895E-03 0.110E-04
0.130E+02 -.403E+02 -.179E+01 -.134E+02 0.409E+02 0.179E+01 0.511E+00 -.110E+01 0.861E-01 0.129E-03 0.216E-03 -.429E-03
0.377E+02 0.252E+02 0.492E+02 -.378E+02 -.249E+02 -.500E+02 0.569E-03 -.343E+00 0.618E+00 -.839E-03 -.628E-03 0.168E-02
0.387E+02 0.200E+02 -.154E+02 -.479E+02 -.154E+02 0.295E+02 0.930E+01 -.438E+01 -.140E+02 -.106E-02 -.858E-03 -.117E-03
-.908E+02 -.176E+03 0.216E+02 0.100E+03 0.201E+03 -.252E+02 -.902E+01 -.248E+02 0.363E+01 0.211E-03 0.300E-03 0.136E-02
0.282E+02 0.414E+01 -.130E+02 -.282E+02 -.467E+01 0.128E+02 0.180E+00 0.727E+00 0.382E+00 -.138E-03 -.108E-02 -.553E-03
-.565E+02 0.148E+03 -.785E+02 0.510E+02 -.156E+03 0.762E+02 0.578E+01 0.783E+01 0.267E+01 0.413E-04 0.257E-03 -.659E-03
-.218E+02 0.151E+02 -.430E+01 0.372E+02 -.215E+02 0.963E+01 -.150E+02 0.627E+01 -.529E+01 -.711E-04 -.389E-03 -.166E-03
-.954E+01 0.197E+02 -.857E+00 0.100E+02 -.204E+02 0.685E+00 -.615E+00 0.826E+00 0.209E+00 -.226E-03 0.226E-03 -.112E-02
0.150E+02 -.967E+01 0.737E+01 -.147E+02 0.994E+01 -.746E+01 -.481E+00 -.352E+00 0.144E+00 0.494E-03 -.853E-03 0.686E-04
0.384E+01 0.786E+01 0.646E+01 -.388E+01 -.768E+01 -.670E+01 0.667E-01 -.286E+00 0.372E+00 0.548E-03 0.598E-03 -.365E-04
-----------------------------------------------------------------------------------------------
0.706E+01 0.103E+02 0.103E+02 -.595E-13 -.933E-13 -.187E-13 -.706E+01 -.103E+02 -.103E+02 -.423E-02 -.330E-02 -.268E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.73600 7.41664 7.85737 -0.755219 0.624959 -0.630315
-9.17646 -0.19769 24.63830 -0.156117 -0.061600 -0.086633
3.40529 4.88834 3.56633 0.069112 0.183821 -0.090467
2.41325 13.35738 3.61284 0.019522 -0.131565 0.318845
1.25552 9.52541 8.73845 -0.080846 -0.012701 -0.098710
2.61823 0.63537 9.68443 -0.042421 0.234618 0.095298
7.18309 4.79110 12.48036 0.008252 0.012387 -0.125791
2.33930 13.95621 1.94796 -0.026679 0.269538 -0.708940
11.04689 3.76075 3.62685 0.079631 0.113484 -0.139648
5.49997 15.50208 0.66965 0.134356 0.258757 0.000344
5.61401 14.38455 4.78615 0.064830 -0.079950 0.082545
-0.35728 15.49997 7.39555 0.067761 0.059350 0.127384
6.47931 1.62092 4.05682 0.230620 0.112509 0.067323
2.41996 13.56349 2.71288 0.004667 -0.107522 0.385236
6.43110 5.07677 1.51217 0.100085 0.207890 -0.099983
12.39345 5.83503 1.78228 -0.068013 -0.134434 0.062148
7.08729 9.24836 14.66551 0.000624 -0.011929 0.000172
0.76605 5.00368 6.70224 0.037934 -0.096240 0.042028
6.70479 5.74773 1.28967 -0.086608 -0.116144 0.114272
7.19045 1.83713 4.21785 -0.168068 -0.035112 -0.046741
9.25146 6.37829 9.27861 0.169258 -1.045051 0.116385
5.07717 14.64909 4.33733 -0.119068 0.015896 -0.067892
12.73053 6.43169 1.48654 0.068490 0.136977 -0.063689
14.06736 3.05389 -0.83183 0.279601 0.178217 0.096323
1.96592 4.83449 13.84220 -0.315540 -0.227608 -0.206927
3.66221 5.51880 3.22860 -0.057604 -0.182951 0.086904
5.59977 11.59789 7.74660 0.039244 0.089763 0.101528
13.46336 9.24878 5.90226 0.069214 0.101791 -0.037833
5.88095 1.44396 0.67442 -0.264828 -0.553609 -0.075654
12.14717 -12.41251 -19.52112 0.195747 0.056002 0.025271
0.91396 19.39892 40.49376 0.109766 -0.453096 0.085204
49.56978 -43.64122 28.46232 -0.135542 -0.011555 -0.219385
2.02362 1.03472 10.58008 0.066362 0.178339 0.001185
6.27451 2.54375 0.51054 0.133629 0.237356 0.032952
3.86282 2.34348 4.70062 0.093478 0.199398 0.139708
8.43444 5.78521 8.72773 0.274785 0.156881 0.442374
12.09011 3.39860 3.90911 0.310155 -0.111771 0.052637
37.03028 3.10953 -8.27251 -0.148853 0.137361 0.036001
15.58454 3.83782 17.67574 -0.226188 -0.091665 0.054914
-47.04960 56.87170 -12.40761 0.024470 -0.100790 0.131623
-----------------------------------------------------------------------------------
total drift: 0.004209 -0.006438 -0.002735
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -87.6262953115 eV
energy without entropy= -86.7839133491 energy(sigma->0) = -87.34550132
d Force =-0.2854716E-01[-0.109E+00, 0.522E-01] d Energy =-0.3963711E-01 0.111E-01
d Force = 0.8742770E+00[ 0.511E+00, 0.124E+01] d Ewald = 0.8587480E+00 0.155E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.215E+00 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 29.7230
eigenvalue spectrum of G is303.2718 67.0770 22.3109 22.3109 8.8209 8.8209 6.9507 1.3723 1.3723 0.9470
0.5766 0.9335 0.4852 0.2973 0.2973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1862462E-01 (-0.5723691E+01)
number of electron 98.0000006 magnetization
augmentation part 8.8140411 magnetization
free energy = -0.876449102433E+02 energy without entropy= -0.868429884776E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 2) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.1532394E+01 (-0.4437638E+00)
number of electron 98.0000004 magnetization
augmentation part 8.6713195 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0350
0.0350
free energy = -0.891773041783E+02 energy without entropy= -0.888240034716E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 3) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1113535E+01 (-0.4780682E+00)
number of electron 98.0000005 magnetization
augmentation part 8.9558478 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0502
0.0801 0.0204
free energy = -0.880637689375E+02 energy without entropy= -0.874705483982E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 4) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.2323680E+00 (-0.1936828E+00)
number of electron 98.0000005 magnetization
augmentation part 8.7873977 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0650
0.1396 0.0373 0.0180
free energy = -0.878314009283E+02 energy without entropy= -0.870525043220E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 5) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.2053651E-02 (-0.8880388E-01)
number of electron 98.0000007 magnetization
augmentation part 8.7787493 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0896
0.2580 0.0599 0.0170 0.0236
free energy = -0.878293472773E+02 energy without entropy= -0.871457880719E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 6) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.7890196E-02 (-0.7596725E-01)
number of electron 98.0000006 magnetization
augmentation part 8.8197373 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1277
0.4830 0.0802 0.0375 0.0210 0.0165
free energy = -0.878372374732E+02 energy without entropy= -0.871252939254E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 7) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.1830004E+00 (-0.7216643E-01)
number of electron 98.0000005 magnetization
augmentation part 8.8166833 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1357
0.6231 0.0902 0.0411 0.0239 0.0165 0.0196
free energy = -0.880202379157E+02 energy without entropy= -0.873145283850E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 8) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.2584346E+00 (-0.9573726E-01)
number of electron 98.0000004 magnetization
augmentation part 8.8030150 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1267
0.6533 0.0938 0.0462 0.0376 0.0220 0.0164 0.0177
free energy = -0.877618033191E+02 energy without entropy= -0.869793608271E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 9) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.5003935E-01 (-0.2626969E-01)
number of electron 98.0000006 magnetization
augmentation part 8.8835032 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1159
0.6456 0.0978 0.0567 0.0428 0.0285 0.0213 0.0164 0.0176
free energy = -0.877117639690E+02 energy without entropy= -0.869368650653E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 10) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2496175E-01 (-0.1204353E-01)
number of electron 98.0000004 magnetization
augmentation part 8.7082148 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1307
0.5736 0.3583 0.0901 0.0454 0.0347 0.0222 0.0187 0.0166 0.0162
free energy = -0.877367257208E+02 energy without entropy= -0.868984630821E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 11) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.2315223E-01 (-0.1110319E-01)
number of electron 98.0000007 magnetization
augmentation part 8.8078479 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1437
0.5771 0.5771 0.0906 0.0453 0.0401 0.0342 0.0221 0.0183 0.0165 0.0157
free energy = -0.877598779542E+02 energy without entropy= -0.869847795369E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 12) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2702493E-01 (-0.1919081E-01)
number of electron 98.0000007 magnetization
augmentation part 8.8723883 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1562
0.6782 0.6782 0.0920 0.0907 0.0455 0.0353 0.0253 0.0221 0.0183 0.0166
0.0158
free energy = -0.877328530280E+02 energy without entropy= -0.869296610710E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 13) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.6686942E-02 (-0.7567570E-02)
number of electron 98.0000006 magnetization
augmentation part 8.8246499 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1573
0.7183 0.7183 0.1338 0.0913 0.0480 0.0440 0.0349 0.0268 0.0221 0.0183
0.0165 0.0157
free energy = -0.877261660861E+02 energy without entropy= -0.869064187772E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 14) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1170671E-02 (-0.3482740E-02)
number of electron 98.0000006 magnetization
augmentation part 8.8364279 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2042
0.9331 0.9331 0.4058 0.0919 0.0811 0.0452 0.0357 0.0314 0.0251 0.0221
0.0183 0.0166 0.0157
free energy = -0.877249954148E+02 energy without entropy= -0.869199838327E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 15) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.3486676E-02 (-0.2879747E-02)
number of electron 98.0000006 magnetization
augmentation part 8.7952934 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2311
1.1461 1.1461 0.4970 0.0942 0.0863 0.0566 0.0450 0.0358 0.0308 0.0253
0.0221 0.0183 0.0166 0.0157
free energy = -0.877284820907E+02 energy without entropy= -0.869279422753E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 16) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.3277558E-02 (-0.4016312E-02)
number of electron 98.0000006 magnetization
augmentation part 8.8366304 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2434
1.4490 1.1171 0.5267 0.1337 0.0913 0.0800 0.0460 0.0436 0.0356 0.0308
0.0253 0.0221 0.0183 0.0157 0.0166
free energy = -0.877252045325E+02 energy without entropy= -0.869129179809E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 17) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1300325E-02 (-0.1351916E-02)
number of electron 98.0000006 magnetization
augmentation part 8.8043291 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2523
1.7388 1.0251 0.5440 0.2224 0.0913 0.0872 0.0753 0.0458 0.0423 0.0357
0.0307 0.0253 0.0221 0.0183 0.0157 0.0166
free energy = -0.877239042076E+02 energy without entropy= -0.869104367927E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 18) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.3070099E-03 (-0.4528599E-03)
number of electron 98.0000006 magnetization
augmentation part 8.8121172 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2727
2.0247 0.9720 0.5822 0.4326 0.1299 0.0918 0.0851 0.0661 0.0457 0.0420
0.0357 0.0307 0.0253 0.0221 0.0183 0.0157 0.0166
free energy = -0.877235971976E+02 energy without entropy= -0.869028215616E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 19) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.3727580E-03 (-0.4134130E-03)
number of electron 98.0000006 magnetization
augmentation part 8.8112014 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2810
2.1919 0.9308 0.6719 0.5256 0.1502 0.0988 0.0903 0.0815 0.0649 0.0457
0.0421 0.0357 0.0307 0.0253 0.0221 0.0183 0.0166 0.0157
free energy = -0.877239699556E+02 energy without entropy= -0.869055967970E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 20) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.3236975E-03 (-0.3940802E-03)
number of electron 98.0000006 magnetization
augmentation part 8.8067069 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2784
2.2478 0.8902 0.7469 0.5384 0.1621 0.1361 0.0905 0.0864 0.0758 0.0631
0.0457 0.0421 0.0357 0.0307 0.0253 0.0221 0.0157 0.0166 0.0183
free energy = -0.877236462581E+02 energy without entropy= -0.869069055404E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 21) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) : 0.3844307E-04 (-0.2037938E-03)
number of electron 98.0000006 magnetization
augmentation part 8.8124394 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2818
2.2823 0.8432 0.8432 0.5685 0.2986 0.1559 0.0962 0.0904 0.0824 0.0651
0.0571 0.0457 0.0421 0.0357 0.0157 0.0166 0.0183 0.0307 0.0221 0.0253
free energy = -0.877236078150E+02 energy without entropy= -0.869044670071E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 22) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) : 0.5697853E-04 (-0.6890627E-04)
number of electron 98.0000006 magnetization
augmentation part 8.8098422 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2977
2.3341 0.9430 0.9430 0.6480 0.4515 0.1695 0.1228 0.0943 0.0891 0.0820
0.0653 0.0564 0.0457 0.0421 0.0357 0.0307 0.0157 0.0166 0.0183 0.0253
0.0221
free energy = -0.877235508365E+02 energy without entropy= -0.869048211801E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 23) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.4266160E-04 (-0.3675699E-04)
number of electron 98.0000006 magnetization
augmentation part 8.8111481 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3109
2.4028 1.0902 1.0902 0.7004 0.4870 0.1969 0.1439 0.1004 0.0901 0.0854
0.0788 0.0649 0.0558 0.0457 0.0421 0.0357 0.0307 0.0157 0.0166 0.0183
0.0221 0.0253
free energy = -0.877235934981E+02 energy without entropy= -0.869060134999E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 24) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) : 0.7126953E-04 (-0.1749602E-04)
number of electron 98.0000006 magnetization
augmentation part 8.8101593 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3115
2.4209 1.1269 1.1269 0.7183 0.4966 0.2530 0.1604 0.1403 0.0971 0.0895
0.0840 0.0765 0.0650 0.0157 0.0166 0.0183 0.0221 0.0253 0.0307 0.0357
0.0421 0.0457 0.0558
free energy = -0.877235222286E+02 energy without entropy= -0.869051560774E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 25) ---------------------------------------
eigenvalue-minimisations : 81
total energy-change (2. order) :-0.1210797E-04 (-0.5600709E-05)
number of electron 98.0000006 magnetization
augmentation part 8.8094358 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3222
2.4469 1.1735 1.1735 0.8046 0.5503 0.4474 0.1827 0.1457 0.1002 0.0931
0.0866 0.0828 0.0736 0.0649 0.0157 0.0166 0.0183 0.0221 0.0253 0.0307
0.0357 0.0457 0.0421 0.0558
free energy = -0.877235343366E+02 energy without entropy= -0.869061809445E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 26) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.5591861E-05 (-0.4868220E-05)
number of electron 98.0000006 magnetization
augmentation part 8.8094358 magnetization
free energy = -0.877235399284E+02 energy without entropy= -0.869061491241E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201 0.7089 0.6991
(the norm of the test charge is 1.0000)
1-112.0882 2 -79.6939 3 -41.2354 4 -43.0357 5 -41.3487
6 -42.7102 7 -41.5800 8 -43.0810 9 -43.0585 10 -45.6687
11 -41.5570 12 -41.2464 13 -41.6034 14 -43.5061 15 -40.6201
16 -41.2226 17 -41.1920 18 -41.3482 19 -40.5939 20 -41.5746
21 -42.5509 22 -41.5632 23 -41.2208 24 -41.5199 25 -41.6148
26 -41.2258 27 -41.3455 28 -41.2044 29 -74.7992 30 -74.7401
31 -74.7953 32 -74.6957 33 -61.8338 34 -59.7104 35 -62.5219
36 -59.6368 37 -61.7205 38 -62.6872 39 -62.6811 40 -62.5063
E-fermi : -5.5110 XC(G=0): -2.4948 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.6288 2.00000
2 -26.5910 2.00000
3 -26.4941 2.00000
4 -26.4094 2.00000
5 -26.3028 2.00000
6 -23.4902 2.00000
7 -20.3779 2.00000
8 -17.0970 2.00000
9 -17.0022 2.00000
10 -16.9719 2.00000
11 -16.2074 2.00000
12 -16.0860 2.00000
13 -16.0123 2.00000
14 -15.7791 2.00000
15 -14.0416 2.00000
16 -13.9796 2.00000
17 -13.9673 2.00000
18 -13.9019 2.00000
19 -13.2146 2.00000
20 -10.6855 2.00000
21 -10.6389 2.00000
22 -9.9918 2.00000
23 -9.9694 2.00000
24 -9.9466 2.00000
25 -9.4316 2.00000
26 -9.2242 2.00000
27 -9.0896 2.00000
28 -7.7904 2.00000
29 -7.7386 2.00000
30 -7.5551 2.00000
31 -7.2566 2.00000
32 -5.8872 2.02304
33 -5.7317 2.06563
34 -5.7209 2.05907
35 -5.6914 2.02352
36 -5.6656 1.96558
37 -5.6573 1.94075
38 -5.6352 1.85853
39 -5.6151 1.76251
40 -5.6067 1.71631
41 -5.5932 1.63496
42 -5.5863 1.59018
43 -5.5624 1.41958
44 -5.5603 1.40329
45 -5.5474 1.30275
46 -5.5283 1.14619
47 -5.5211 1.08530
48 -5.5188 1.06626
49 -5.5111 1.00074
50 -5.5020 0.92444
51 -5.4973 0.88458
52 -5.4878 0.80544
53 -5.4838 0.77248
54 -5.4687 0.65107
55 -5.4636 0.61120
56 -5.4583 0.57048
57 -5.4527 0.52920
58 -5.4363 0.41439
59 -5.4238 0.33418
60 -5.4110 0.25962
61 -5.3924 0.16623
62 -5.3874 0.14415
63 -5.3612 0.04836
64 -5.3580 0.03894
65 -5.3341 -0.01726
66 -5.2861 -0.06739
67 -5.2497 -0.06908
68 -5.1948 -0.04788
69 -5.1010 -0.01356
70 -5.0173 -0.00267
71 -4.9805 -0.00114
72 -3.3882 -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
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-0.022 -25.885 -0.050 -0.068 0.080 0.011 8.033 0.024
0.083 -0.050 -25.947 -0.007 0.072 -0.040 0.024 8.062
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald -154.41622 -351.70869 231.67218 22.91908 -115.40130 209.31878
Hartree 1274.89417 876.14762 1672.63659 -24.54296 -38.67102 142.65135
E(xc) -348.45652 -347.29460 -348.48939 0.28153 -0.70862 0.33045
Local -2204.20241 -1570.04966 -2985.88818 33.04862 145.36053 -345.94714
n-local -13.92537 -3.91735 -5.80219 -4.44038 -4.18583 1.20090
augment 189.88062 188.83999 189.51131 0.19049 0.62687 -0.41767
Kinetic 1231.61306 1185.64339 1222.32311 -28.80886 10.89852 -8.36639
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -12.5047946 -10.2314347 -11.9287046 -1.3524844 -2.0808509 -1.2297031
in kB -5.9362662 -4.8570586 -5.6627852 -0.6420503 -0.9878199 -0.5837637
external PRESSURE = -5.4853700 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.214E+02 0.151E+02 -.382E+01 0.367E+02 -.215E+02 0.905E+01 -.150E+02 0.634E+01 -.521E+01 0.564E-02 -.965E-02 0.110E-01
-.990E+01 0.185E+02 -.187E+01 0.105E+02 -.191E+02 0.175E+01 -.791E+00 0.742E+00 0.940E-01 0.109E-01 -.987E-02 0.118E-01
0.159E+02 -.989E+01 0.761E+01 -.157E+02 0.101E+02 -.788E+01 -.369E+00 -.321E+00 0.405E+00 -.122E-01 0.100E-02 0.427E-02
0.385E+01 0.774E+01 0.658E+01 -.390E+01 -.755E+01 -.685E+01 0.703E-01 -.308E+00 0.397E+00 -.709E-03 0.345E-02 0.511E-02
-----------------------------------------------------------------------------------------------
0.739E+01 0.104E+02 0.105E+02 -.138E-12 -.560E-13 0.488E-13 -.739E+01 -.104E+02 -.104E+02 0.415E-02 -.378E-01 -.603E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.73600 7.41664 7.85737 -0.755999 0.609628 -0.632866
-9.17607 -0.21292 24.61184 -0.145953 -0.088998 -0.110220
3.40480 4.88992 3.56584 0.074827 0.200249 -0.099362
2.41217 13.36412 3.60188 0.019834 -0.178269 0.489306
1.25505 9.52483 8.73724 -0.079031 -0.011597 -0.096424
2.60748 0.65201 9.68526 -0.087018 0.274063 0.151091
7.18345 4.79158 12.47758 0.009934 0.015045 -0.129115
2.33867 13.96028 1.94685 -0.015031 0.224176 -0.618172
11.04687 3.76172 3.62940 0.167878 0.085812 -0.109294
5.49933 15.50499 0.66712 0.105176 0.178962 0.004889
5.61514 14.38342 4.78745 -0.048254 -0.024084 -0.010545
-0.35715 15.50237 7.39814 0.061154 0.063202 0.128851
6.48590 1.62222 4.05623 -0.121293 0.001151 -0.014817
2.42361 13.55490 2.72489 -0.006300 -0.016901 0.123775
6.43186 5.07789 1.51119 0.074418 0.144645 -0.079339
12.39182 5.83305 1.78324 0.014478 0.012446 -0.010197
7.08730 9.24807 14.66513 0.000402 -0.012039 0.000236
0.76648 4.99162 6.66313 0.036893 -0.110780 -0.010252
6.70423 5.74758 1.29064 -0.061154 -0.053521 0.093419
7.18603 1.83534 4.21499 0.190541 0.070325 0.029429
9.25482 6.37089 9.28284 0.269065 -0.959978 0.201556
5.07483 14.64960 4.33613 -0.006774 -0.037857 0.024810
12.73235 6.43352 1.48560 -0.014173 -0.011106 0.009574
14.08032 3.06203 -0.82316 0.293570 0.188375 0.052943
1.95208 4.82668 13.84025 -0.334389 -0.244275 -0.180385
3.66240 5.52051 3.22733 -0.063066 -0.197520 0.094567
5.60300 11.62961 7.75974 0.037446 0.123904 0.116282
13.46207 9.25852 5.89054 0.064973 0.109251 -0.049422
5.88532 1.44254 0.68206 -0.265694 -0.560216 -0.065021
12.20085 -12.40555 -19.53344 0.253378 0.076746 0.020014
0.86803 19.34480 40.46582 0.076714 -0.524135 0.065785
49.55690 -43.64209 28.44924 -0.152886 -0.015844 -0.231621
2.01594 1.05662 10.58471 0.082977 0.187329 -0.040799
6.27580 2.54164 0.51520 0.171351 0.329095 0.028679
3.87567 2.35415 4.71340 0.110315 0.221822 0.162053
8.43911 5.79070 8.73317 0.194475 0.105795 0.384540
12.09302 3.39560 3.91116 0.211584 -0.086097 0.034142
36.98550 3.09040 -8.28356 -0.216431 0.101609 -0.010510
15.62458 3.84607 17.75412 -0.173181 -0.081751 0.143256
-47.04788 56.86103 -12.39417 0.025242 -0.108659 0.139166
-----------------------------------------------------------------------------------
total drift: 0.007118 -0.002775 -0.006192
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -87.7235399284 eV
energy without entropy= -86.9061491241 energy(sigma->0) = -87.45107633
d Force = 0.9752546E-01[ 0.105E+00, 0.897E-01] d Energy = 0.9724462E-01 0.281E-03
d Force =-0.2545896E+01[-0.280E+01,-0.230E+01] d Ewald =-0.2544626E+01-0.127E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.200E+00 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 22.6323
eigenvalue spectrum of G is168.4469 74.4493 39.7135 25.0875 8.3328 8.3328 7.5719 1.9293 1.9293 1.2779
0.3151 0.7243 0.7243 0.3245 0.3245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.2512846E+00 (-0.1086702E+02)
number of electron 97.9999993 magnetization
augmentation part 8.7342733 magnetization
free energy = -0.874722497580E+02 energy without entropy= -0.866664015578E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 2) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.5256746E+01 (-0.1459441E+01)
number of electron 97.9999993 magnetization
augmentation part 9.9465678 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0820
0.0820
free energy = -0.927289957995E+02 energy without entropy= -0.927698951306E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 3) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.8483255E+00 (-0.1496851E+01)
number of electron 97.9999997 magnetization
augmentation part 7.8687789 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1190
0.2053 0.0327
free energy = -0.918806702760E+02 energy without entropy= -0.918230091319E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 4) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1269142E+01 (-0.1260988E+01)
number of electron 97.9999998 magnetization
augmentation part 8.7996127 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1362
0.3147 0.0635 0.0302
free energy = -0.906115282427E+02 energy without entropy= -0.905870548911E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 5) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.4857375E+00 (-0.1723195E+01)
number of electron 97.9999989 magnetization
augmentation part 8.5002109 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1236
0.3423 0.0854 0.0392 0.0276
free energy = -0.901257907394E+02 energy without entropy= -0.896302705762E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 6) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.1512649E+01 (-0.3320871E+00)
number of electron 97.9999999 magnetization
augmentation part 9.2376484 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1084
0.3184 0.1171 0.0500 0.0326 0.0242
free energy = -0.886131419106E+02 energy without entropy= -0.880508930732E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 7) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.5709231E+00 (-0.1491190E+00)
number of electron 97.9999996 magnetization
augmentation part 8.9546373 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0952
0.2900 0.1361 0.0599 0.0288 0.0283 0.0283
free energy = -0.880422188195E+02 energy without entropy= -0.873997857891E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 8) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1687935E+00 (-0.4354680E-01)
number of electron 97.9999998 magnetization
augmentation part 8.8955406 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1030
0.2241 0.2241 0.1399 0.0536 0.0317 0.0238 0.0238
free energy = -0.878734253691E+02 energy without entropy= -0.871489747019E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 9) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.3008144E-01 (-0.3345766E-01)
number of electron 97.9999999 magnetization
augmentation part 8.7775931 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1078
0.2793 0.2793 0.1272 0.0499 0.0499 0.0306 0.0232 0.0232
free energy = -0.878433439267E+02 energy without entropy= -0.871051629383E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 10) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.9558472E-01 (-0.7665317E-01)
number of electron 97.9999995 magnetization
augmentation part 8.9690303 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1055
0.3000 0.3000 0.1244 0.0665 0.0566 0.0310 0.0234 0.0234 0.0241
free energy = -0.877477592039E+02 energy without entropy= -0.870639616864E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 11) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1319454E+00 (-0.5398822E-01)
number of electron 97.9999994 magnetization
augmentation part 8.7882267 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1095
0.3156 0.3156 0.1519 0.1189 0.0487 0.0487 0.0311 0.0234 0.0234 0.0173
free energy = -0.876158138314E+02 energy without entropy= -0.868020344217E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 12) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.3004821E-01 (-0.4546893E-01)
number of electron 97.9999996 magnetization
augmentation part 8.8177216 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1652
0.5448 0.5448 0.3766 0.1204 0.0552 0.0552 0.0316 0.0266 0.0228 0.0228
0.0162
free energy = -0.876458620423E+02 energy without entropy= -0.868235773040E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 13) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.2018844E+00 (-0.9514628E-01)
number of electron 97.9999991 magnetization
augmentation part 8.7270479 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1635
0.5456 0.5456 0.4649 0.1194 0.0615 0.0530 0.0530 0.0314 0.0267 0.0228
0.0228 0.0160
free energy = -0.878477464738E+02 energy without entropy= -0.870235682456E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 14) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.5374153E-01 (-0.5215445E-01)
number of electron 97.9999994 magnetization
augmentation part 8.6667267 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1555
0.5490 0.4857 0.4857 0.1185 0.1185 0.0551 0.0551 0.0350 0.0315 0.0263
0.0227 0.0227 0.0161
free energy = -0.877940049412E+02 energy without entropy= -0.869838866846E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 15) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1035533E+00 (-0.3584870E-01)
number of electron 97.9999993 magnetization
augmentation part 8.6822015 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1467
0.5749 0.4531 0.4531 0.1496 0.1213 0.0562 0.0562 0.0443 0.0313 0.0227
0.0227 0.0265 0.0265 0.0161
free energy = -0.876904516752E+02 energy without entropy= -0.869002610249E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 16) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.6415775E-01 (-0.1541994E-01)
number of electron 97.9999994 magnetization
augmentation part 8.7525564 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1424
0.5918 0.4255 0.4255 0.1812 0.1282 0.0962 0.0546 0.0546 0.0350 0.0313
0.0161 0.0265 0.0227 0.0227 0.0236
free energy = -0.876262939237E+02 energy without entropy= -0.867748958233E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 17) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.3303712E-01 (-0.6295850E-02)
number of electron 97.9999994 magnetization
augmentation part 8.7807505 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1561
0.4458 0.4458 0.4914 0.4468 0.2042 0.1152 0.0590 0.0590 0.0539 0.0354
0.0312 0.0161 0.0265 0.0227 0.0227 0.0228
free energy = -0.875932568018E+02 energy without entropy= -0.867423598365E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 18) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.8873497E-02 (-0.1195176E-01)
number of electron 97.9999995 magnetization
augmentation part 8.8310585 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1882
0.7625 0.7625 0.4239 0.4239 0.2205 0.1451 0.1112 0.0610 0.0554 0.0554
0.0351 0.0312 0.0161 0.0264 0.0227 0.0227 0.0228
free energy = -0.875843833050E+02 energy without entropy= -0.867363893729E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 19) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.1518206E-01 (-0.4333886E-02)
number of electron 97.9999995 magnetization
augmentation part 8.8267953 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2254
1.1509 1.1509 0.3960 0.3960 0.2492 0.1806 0.1128 0.0747 0.0574 0.0574
0.0549 0.0351 0.0312 0.0161 0.0264 0.0227 0.0227 0.0228
free energy = -0.875995653676E+02 energy without entropy= -0.867565301905E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 20) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1172584E-01 (-0.6821620E-02)
number of electron 97.9999994 magnetization
augmentation part 8.7903853 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2429
1.5714 1.0524 0.4026 0.4026 0.2955 0.1795 0.1795 0.1131 0.0716 0.0574
0.0574 0.0548 0.0352 0.0312 0.0161 0.0264 0.0227 0.0227 0.0228
free energy = -0.875878395274E+02 energy without entropy= -0.867253551366E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 21) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.8385002E-02 (-0.1818533E-02)
number of electron 97.9999994 magnetization
augmentation part 8.7729201 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2631
1.9617 1.0280 0.4077 0.4077 0.4302 0.2012 0.2012 0.1129 0.0942 0.0703
0.0574 0.0574 0.0549 0.0351 0.0312 0.0161 0.0264 0.0227 0.0227 0.0228
free energy = -0.875962245296E+02 energy without entropy= -0.867302759588E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 22) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.2054514E-02 (-0.1361372E-02)
number of electron 97.9999994 magnetization
augmentation part 8.7719235 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2663
2.1269 1.0234 0.4914 0.4054 0.4054 0.2083 0.2083 0.1226 0.1122 0.0738
0.0693 0.0573 0.0573 0.0548 0.0351 0.0312 0.0161 0.0264 0.0227 0.0227
0.0228
free energy = -0.875941700156E+02 energy without entropy= -0.867323072345E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 23) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.8853893E-02 (-0.1186776E-02)
number of electron 97.9999994 magnetization
augmentation part 8.7875861 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2638
2.1622 1.0205 0.5004 0.4037 0.4037 0.2215 0.2215 0.1596 0.1121 0.1121
0.0734 0.0666 0.0574 0.0574 0.0549 0.0351 0.0312 0.0161 0.0264 0.0227
0.0227 0.0228
free energy = -0.875853161229E+02 energy without entropy= -0.867250953663E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 24) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1693396E-03 (-0.3157215E-03)
number of electron 97.9999994 magnetization
augmentation part 8.7964617 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2837
2.2609 1.0001 0.7230 0.5092 0.4012 0.4012 0.2246 0.1928 0.1285 0.1122
0.0866 0.0718 0.0660 0.0573 0.0573 0.0549 0.0351 0.0312 0.0161 0.0264
0.0227 0.0227 0.0228
free energy = -0.875851467833E+02 energy without entropy= -0.867214849842E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 25) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.2629787E-03 (-0.1576231E-03)
number of electron 97.9999995 magnetization
augmentation part 8.8084112 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2823
2.2967 0.9659 0.8346 0.5163 0.4013 0.4013 0.2164 0.1992 0.1399 0.1188
0.1117 0.0892 0.0720 0.0659 0.0573 0.0573 0.0549 0.0351 0.0312 0.0161
0.0264 0.0227 0.0227 0.0228
free energy = -0.875854097620E+02 energy without entropy= -0.867316431069E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 26) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.2566179E-03 (-0.4154696E-04)
number of electron 97.9999995 magnetization
augmentation part 8.8052697 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3082
2.3856 1.0901 1.0901 0.5913 0.4012 0.4012 0.4309 0.2318 0.1901 0.1284
0.1118 0.0901 0.0785 0.0716 0.0659 0.0573 0.0573 0.0549 0.0351 0.0312
0.0161 0.0264 0.0227 0.0227 0.0228
free energy = -0.875856663799E+02 energy without entropy= -0.867295262376E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 27) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.1092310E-03 (-0.5078139E-04)
number of electron 97.9999995 magnetization
augmentation part 8.8044602 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3090
2.4095 1.1496 1.1496 0.6017 0.4013 0.4013 0.4460 0.2276 0.1944 0.1585
0.1294 0.1119 0.0895 0.0785 0.0717 0.0658 0.0573 0.0573 0.0549 0.0351
0.0312 0.0161 0.0264 0.0227 0.0227 0.0228
free energy = -0.875857756108E+02 energy without entropy= -0.867303416830E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 28) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) : 0.8661099E-05 (-0.1178031E-04)
number of electron 97.9999995 magnetization
augmentation part 8.8048858 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3224
2.4318 1.4363 1.0275 0.6410 0.5487 0.4015 0.4015 0.4082 0.2344 0.1891
0.1287 0.1118 0.0941 0.0891 0.0775 0.0717 0.0658 0.0573 0.0573 0.0549
0.0351 0.0312 0.0161 0.0264 0.0227 0.0227 0.0228
free energy = -0.875857669497E+02 energy without entropy= -0.867306428185E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 29) ---------------------------------------
eigenvalue-minimisations : 81
total energy-change (2. order) : 0.5010411E-04 (-0.1999646E-04)
number of electron 97.9999995 magnetization
augmentation part 8.8080742 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3286
2.4575 1.4958 1.0454 0.6288 0.6288 0.4015 0.4015 0.4106 0.3188 0.2347
0.1888 0.1288 0.1117 0.0962 0.0889 0.0777 0.0716 0.0658 0.0573 0.0573
0.0549 0.0351 0.0312 0.0161 0.0264 0.0227 0.0227 0.0228
free energy = -0.875857168456E+02 energy without entropy= -0.867311103712E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 30) ---------------------------------------
eigenvalue-minimisations : 81
total energy-change (2. order) :-0.5898541E-04 (-0.4750067E-05)
number of electron 97.9999995 magnetization
augmentation part 8.8070652 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3464
2.5254 1.6231 1.1058 0.7773 0.7773 0.4015 0.4015 0.4921 0.3901 0.2351
0.1889 0.1420 0.1288 0.1118 0.0948 0.0889 0.0777 0.0717 0.0658 0.0573
0.0573 0.0549 0.0351 0.0312 0.0161 0.0264 0.0227 0.0227 0.0228
free energy = -0.875857758310E+02 energy without entropy= -0.867316333631E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 31) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.1816796E-04 (-0.5139596E-05)
number of electron 97.9999995 magnetization
augmentation part 8.8092254 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3737
2.6427 1.7565 1.3619 0.8634 0.8634 0.5487 0.4015 0.4015 0.4480 0.3729
0.2346 0.1891 0.1417 0.1288 0.1118 0.0952 0.0889 0.0777 0.0717 0.0658
0.0573 0.0573 0.0549 0.0351 0.0312 0.0161 0.0264 0.0227 0.0227 0.0228
free energy = -0.875857939990E+02 energy without entropy= -0.867321597863E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 32) ---------------------------------------
eigenvalue-minimisations : 81
total energy-change (2. order) :-0.4270949E-04 (-0.1065174E-05)
number of electron 97.9999995 magnetization
augmentation part 8.8090431 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4227
3.0005 2.3147 1.5867 0.9896 0.7743 0.7743 0.4015 0.4015 0.5037 0.4443
0.3625 0.2347 0.1891 0.1412 0.1288 0.1118 0.0952 0.0889 0.0777 0.0717
0.0658 0.0573 0.0573 0.0549 0.0351 0.0312 0.0161 0.0264 0.0227 0.0227
0.0228
free energy = -0.875858367084E+02 energy without entropy= -0.867322153923E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 33) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.3695953E-04 (-0.7509362E-06)
number of electron 97.9999995 magnetization
augmentation part 8.8085954 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4411
3.2748 2.3693 1.5413 0.9911 0.8858 0.8858 0.4015 0.4015 0.5135 0.5135
0.4242 0.3617 0.2347 0.1891 0.1412 0.1288 0.1118 0.0952 0.0889 0.0777
0.0717 0.0658 0.0573 0.0573 0.0549 0.0351 0.0312 0.0161 0.0264 0.0227
0.0227 0.0228
free energy = -0.875858736680E+02 energy without entropy= -0.867319434374E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 34) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.1678396E-04 (-0.4379695E-06)
number of electron 97.9999995 magnetization
augmentation part 8.8088041 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4804
3.7479 2.4702 1.4767 1.4767 0.9056 0.9056 0.7112 0.4015 0.4015 0.5421
0.4822 0.4174 0.3615 0.2347 0.1891 0.1412 0.1288 0.1118 0.0952 0.0889
0.0777 0.0717 0.0658 0.0573 0.0573 0.0549 0.0351 0.0312 0.0161 0.0264
0.0227 0.0227 0.0228
free energy = -0.875858904519E+02 energy without entropy= -0.867320624270E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 35) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.1171224E-04 (-0.1945812E-06)
number of electron 97.9999995 magnetization
augmentation part 8.8087382 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5233
4.4763 2.5492 1.9013 1.4608 0.9495 0.8865 0.8865 0.4015 0.4015 0.5328
0.5328 0.4907 0.4111 0.3605 0.2347 0.1891 0.1412 0.1288 0.1118 0.0952
0.0889 0.0777 0.0717 0.0658 0.0573 0.0573 0.0549 0.0351 0.0312 0.0161
0.0264 0.0227 0.0227 0.0228
free energy = -0.875859021642E+02 energy without entropy= -0.867320452393E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 36) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.7460249E-05 (-0.3054661E-06)
number of electron 97.9999995 magnetization
augmentation part 8.8087382 magnetization
free energy = -0.875859096244E+02 energy without entropy= -0.867321352219E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201 0.7089 0.6991
(the norm of the test charge is 1.0000)
1-112.1118 2 -79.6962 3 -41.2908 4 -42.5852 5 -41.3596
6 -42.7371 7 -41.5885 8 -42.7705 9 -43.0373 10 -45.7236
11 -41.5433 12 -41.2541 13 -41.5958 14 -42.9688 15 -40.6788
16 -41.2109 17 -41.2043 18 -41.3573 19 -40.6551 20 -41.5669
21 -42.6530 22 -41.5493 23 -41.2089 24 -41.5214 25 -41.6170
26 -41.2816 27 -41.3291 28 -41.2143 29 -74.8817 30 -74.7363
31 -74.7964 32 -74.7230 33 -61.8481 34 -59.7779 35 -62.5321
36 -59.6440 37 -61.7316 38 -62.6984 39 -62.6916 40 -62.5225
E-fermi : -5.5186 XC(G=0): -2.4981 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.6525 2.00000
2 -26.6106 2.00000
3 -26.5286 2.00000
4 -26.4310 2.00000
5 -26.3261 2.00000
6 -23.5574 2.00000
7 -20.3824 2.00000
8 -17.1285 2.00000
9 -17.0065 2.00000
10 -16.9820 2.00000
11 -16.2759 2.00000
12 -16.1763 2.00000
13 -15.9990 2.00000
14 -15.8041 2.00000
15 -14.0481 2.00000
16 -13.9889 2.00000
17 -13.9754 2.00000
18 -13.9179 2.00000
19 -12.6507 2.00000
20 -10.6439 2.00000
21 -10.6308 2.00000
22 -10.0319 2.00000
23 -9.9625 2.00000
24 -9.9379 2.00000
25 -9.4786 2.00000
26 -9.2965 2.00000
27 -9.1508 2.00000
28 -7.7960 2.00000
29 -7.7747 2.00000
30 -7.5732 2.00000
31 -7.3129 2.00000
32 -5.8906 2.02447
33 -5.7267 2.05772
34 -5.7215 2.05318
35 -5.6923 2.01110
36 -5.6630 1.93470
37 -5.6603 1.92567
38 -5.6375 1.83534
39 -5.6174 1.73354
40 -5.6097 1.68934
41 -5.6001 1.63027
42 -5.5925 1.58094
43 -5.5703 1.42153
44 -5.5654 1.38478
45 -5.5541 1.29546
46 -5.5361 1.14801
47 -5.5299 1.09542
48 -5.5259 1.06184
49 -5.5195 1.00814
50 -5.5099 0.92667
51 -5.5050 0.88495
52 -5.4939 0.79305
53 -5.4934 0.78895
54 -5.4762 0.65031
55 -5.4711 0.61057
56 -5.4673 0.58180
57 -5.4610 0.53440
58 -5.4443 0.41703
59 -5.4425 0.40511
60 -5.4282 0.31480
61 -5.4001 0.16705
62 -5.3936 0.13805
63 -5.3737 0.06365
64 -5.3687 0.04801
65 -5.3444 -0.01213
66 -5.2946 -0.06703
67 -5.2610 -0.06979
68 -5.1932 -0.04365
69 -5.1221 -0.01692
70 -5.0492 -0.00447
71 -5.0094 -0.00188
72 -3.3917 -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
-25.949 -0.027 0.079 -0.076 -0.004 8.065 0.013 -0.038
-0.027 -25.906 -0.049 -0.065 0.078 0.013 8.044 0.023
0.079 -0.049 -25.969 -0.010 0.072 -0.038 0.023 8.074
-0.076 -0.065 -0.010 -26.027 -0.016 0.037 0.031 0.005
-0.004 0.078 0.072 -0.016 -25.942 0.002 -0.037 -0.035
8.065 0.013 -0.038 0.037 0.002 2.193 -0.003 0.015
0.013 8.044 0.023 0.031 -0.037 -0.003 2.201 -0.008
-0.038 0.023 8.074 0.005 -0.035 0.015 -0.008 2.188
0.037 0.031 0.005 8.102 0.008 -0.015 -0.013 -0.002
0.002 -0.037 -0.035 0.008 8.062 0.000 0.015 0.013
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0.000 0.003 -0.004 -0.004 -0.000 -0.003 -0.019 0.010
0.003 0.000 0.002 -0.003 -0.004 -0.019 -0.003 -0.005
total augmentation occupancy for first ion, spin component: 1
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0.003 2.003 0.001 -0.001 0.001 0.008 0.013 0.002 -0.005 0.008 -0.012 -0.014 0.085 -0.032 -0.025 -0.042
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0.001 0.001 0.000 0.000 2.003 0.005 0.008 0.003 -0.001 0.010 -0.008 -0.011 0.059 -0.037 -0.017 -0.028
0.011 0.008 0.004 -0.004 0.005 0.026 0.016 0.013 -0.013 0.011 -0.033 -0.009 0.197 -0.056 -0.159 -0.054
0.008 0.013 0.002 -0.005 0.008 0.016 0.036 0.002 -0.012 0.025 -0.041 -0.012 0.248 -0.210 -0.053 -0.069
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-0.011 -0.012 -0.003 0.004 -0.008 -0.033 -0.041 -0.015 0.032 -0.028 2.004 0.016 -0.214 0.134 0.138 0.157
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0.002 0.012 0.011 -0.005 0.008 0.036 0.025 0.009 -0.025 0.005 -0.079 -0.015 0.214 -0.126 -0.226 -0.077
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald -160.31530 -349.60444 235.08941 23.94529 -116.89158 208.36635
Hartree 1270.04950 876.55834 1675.91277 -23.80090 -41.22336 140.32279
E(xc) -348.42818 -347.23134 -348.46372 0.28076 -0.71039 0.31645
Local -2193.65141 -1572.23805 -2992.66094 31.46028 149.22133 -341.45163
n-local -13.78300 -3.96794 -5.42803 -4.33492 -4.26268 1.35965
augment 189.89358 188.84798 189.51499 0.17407 0.63347 -0.42591
Kinetic 1232.15468 1185.75209 1221.40022 -28.72336 11.51513 -9.58552
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.9722616 -9.7755008 -12.5274449 -0.9987723 -1.7180677 -1.0978257
in kB -5.6834625 -4.6406180 -5.9470187 -0.4741364 -0.8155997 -0.5211589
external PRESSURE = -5.4236998 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.701E+02 -.259E+03 0.922E+02 -.711E+02 0.264E+03 -.940E+02 0.269E+00 -.404E+01 0.116E+01 0.370E-03 0.351E-02 -.136E-02
-.239E+02 0.479E+02 0.116E+01 0.246E+02 -.479E+02 -.804E+00 -.823E+00 -.792E-01 -.443E+00 0.275E-03 -.201E-02 -.694E-03
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0.280E+01 -.271E+01 -.159E+01 -.288E+01 0.270E+01 0.151E+01 0.504E-03 0.509E-02 -.110E-01 0.245E-04 0.425E-03 -.409E-04
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0.153E+02 -.996E+01 0.763E+01 -.150E+02 0.102E+02 -.774E+01 -.460E+00 -.352E+00 0.183E+00 0.144E-02 -.149E-02 -.203E-03
0.380E+01 0.784E+01 0.648E+01 -.384E+01 -.765E+01 -.674E+01 0.698E-01 -.305E+00 0.395E+00 0.164E-02 0.929E-03 -.730E-04
-----------------------------------------------------------------------------------------------
0.754E+01 0.102E+02 0.102E+02 0.169E-13 0.879E-13 -.977E-13 -.753E+01 -.102E+02 -.102E+02 -.315E-02 -.143E-01 0.384E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.73600 7.41664 7.85737 -0.776921 0.635096 -0.647898
-9.14835 -0.17169 24.64095 -0.149581 -0.039036 -0.085329
3.40430 4.89402 3.56403 -0.004278 0.003746 0.005659
2.42654 13.32081 3.64623 0.002372 0.022050 -0.164206
1.25825 9.52923 8.74267 -0.073342 -0.011799 -0.091580
2.60644 0.63021 9.69158 -0.069161 0.272214 0.118265
7.18314 4.79180 12.47611 0.008992 0.012690 -0.126279
2.34628 13.97627 1.92046 0.006996 0.087111 -0.296319
11.07142 3.74711 3.64841 0.238009 0.061808 -0.099595
5.49485 15.49162 0.67653 0.100289 0.188052 -0.005066
5.61449 14.38806 4.78589 0.012752 -0.051011 0.037886
-0.34608 15.48632 7.38079 0.068840 0.056869 0.120137
6.48404 1.62389 4.06033 -0.020134 0.032710 0.010691
2.41108 13.60061 2.70848 -0.012608 -0.079463 0.453582
6.43314 5.08201 1.51062 -0.004399 -0.047089 -0.015124
12.39116 5.83630 1.78279 0.041676 0.060129 -0.034467
7.08738 9.24874 14.66244 0.000505 -0.012179 -0.000128
0.76736 5.00085 6.68551 0.041326 -0.100792 0.033452
6.70334 5.74590 1.29181 0.016781 0.133756 0.028169
7.18871 1.83717 4.21442 0.086606 0.040902 0.007153
9.22186 6.41731 9.26825 0.483715 -0.853912 0.348585
5.07452 14.64961 4.33560 -0.067261 -0.012169 -0.024216
12.73338 6.43791 1.48490 -0.041499 -0.058122 0.032855
14.05860 3.05087 -0.84207 0.273153 0.175043 0.087871
1.97296 4.83721 13.85812 -0.309212 -0.227538 -0.186112
3.66226 5.51882 3.23129 0.016782 -0.001947 -0.009790
5.59297 11.58455 7.73475 0.042745 0.066476 0.090825
13.44497 9.25265 5.88296 0.060949 0.107533 -0.052730
5.86917 1.43412 0.66313 -0.268290 -0.577446 -0.056249
12.09387 -12.43080 -19.49872 0.177173 0.054724 0.030959
0.91387 19.38950 40.48251 0.134094 -0.476226 0.065283
49.56668 -43.63586 28.47480 -0.123643 -0.002645 -0.201443
2.02253 1.07186 10.57721 0.073014 0.167925 -0.017769
6.26963 2.53198 0.50841 0.162345 0.331823 0.011431
3.84532 2.37219 4.69838 0.094535 0.203462 0.147593
8.44319 5.78909 8.72587 0.003317 0.001214 0.256809
12.12623 3.38684 3.91766 0.161964 -0.058442 0.011959
37.01458 3.07501 -8.28194 -0.198000 0.094839 0.005154
15.59865 3.84749 17.66852 -0.217231 -0.093130 0.070753
-47.04928 56.86898 -12.40146 0.026631 -0.107228 0.139227
-----------------------------------------------------------------------------------
total drift: 0.011237 0.002168 0.002206
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -87.5859096244 eV
energy without entropy= -86.7321352219 energy(sigma->0) = -87.30131816
d Force =-0.1366596E+00[-0.153E+00,-0.120E+00] d Energy =-0.1376303E+00 0.971E-03
d Force = 0.3794104E+00[ 0.498E-01, 0.709E+00] d Ewald = 0.3776379E+00 0.177E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.161E+00 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 19.0612
eigenvalue spectrum of G is177.2984 40.4943 30.6869 10.0136 9.0987 9.0987 2.5533 1.7064 1.7064 0.6479
0.6479 0.2124 0.3517 0.7294 0.6719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1126443E+00 (-0.2011864E+01)
number of electron 97.9999989 magnetization
augmentation part 8.8405024 magnetization
free energy = -0.876985464151E+02 energy without entropy= -0.868806511501E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 2) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1344387E+01 (-0.3823005E+00)
number of electron 97.9999999 magnetization
augmentation part 8.2515432 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0636
0.0636
free energy = -0.890429338507E+02 energy without entropy= -0.883829358843E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 3) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.4157461E+00 (-0.4069008E+00)
number of electron 97.9999978 magnetization
augmentation part 9.1502996 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0919
0.1554 0.0284
free energy = -0.894586799928E+02 energy without entropy= -0.891767293777E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 4) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2338186E+00 (-0.3318325E+00)
number of electron 97.9999986 magnetization
augmentation part 9.1651625 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0885
0.2027 0.0405 0.0223
free energy = -0.892248613586E+02 energy without entropy= -0.888086902381E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 5) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1377599E+01 (-0.2587439E+00)
number of electron 97.9999995 magnetization
augmentation part 8.7427345 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0750
0.1868 0.0645 0.0269 0.0219
free energy = -0.878472624681E+02 energy without entropy= -0.870538246066E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 6) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.5627162E-01 (-0.1427240E+00)
number of electron 97.9999983 magnetization
augmentation part 8.7984193 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0706
0.1372 0.1372 0.0392 0.0214 0.0182
free energy = -0.877909908482E+02 energy without entropy= -0.870783708770E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 7) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.4474072E-01 (-0.4295180E-01)
number of electron 97.9999990 magnetization
augmentation part 8.8636529 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0845
0.1919 0.1919 0.0553 0.0290 0.0194 0.0194
free energy = -0.877462501316E+02 energy without entropy= -0.869963205805E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 8) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.5967528E-01 (-0.4614552E-01)
number of electron 97.9999989 magnetization
augmentation part 8.6729814 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0987
0.2649 0.2649 0.0638 0.0380 0.0219 0.0205 0.0172
free energy = -0.878059254115E+02 energy without entropy= -0.869682715059E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 9) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.5520489E-01 (-0.7218823E-01)
number of electron 97.9999989 magnetization
augmentation part 8.8476246 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1042
0.3037 0.3037 0.0827 0.0518 0.0329 0.0215 0.0197 0.0173
free energy = -0.877507205231E+02 energy without entropy= -0.869592111764E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 10) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1169013E-01 (-0.4846792E-01)
number of electron 97.9999990 magnetization
augmentation part 8.8094926 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1039
0.3147 0.3147 0.1232 0.0590 0.0362 0.0294 0.0214 0.0193 0.0174
free energy = -0.877624106503E+02 energy without entropy= -0.869428364779E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 11) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.1908142E-01 (-0.3152499E-01)
number of electron 97.9999990 magnetization
augmentation part 8.7747850 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1061
0.2830 0.2745 0.2745 0.0663 0.0467 0.0341 0.0173 0.0193 0.0219 0.0238
free energy = -0.877433292264E+02 energy without entropy= -0.869536646143E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 12) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.6932483E-02 (-0.2614474E-01)
number of electron 97.9999989 magnetization
augmentation part 8.7723300 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1209
0.5416 0.2547 0.2547 0.0781 0.0541 0.0376 0.0298 0.0174 0.0215 0.0215
0.0188
free energy = -0.877363967431E+02 energy without entropy= -0.868832964422E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 13) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2362299E-01 (-0.2129022E-01)
number of electron 97.9999990 magnetization
augmentation part 8.8550808 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1296
0.6800 0.2630 0.2630 0.0969 0.0642 0.0467 0.0347 0.0276 0.0212 0.0212
0.0174 0.0187
free energy = -0.877127737534E+02 energy without entropy= -0.869061719629E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 14) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1880006E-02 (-0.1282469E-01)
number of electron 97.9999990 magnetization
augmentation part 8.7750609 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1412
0.8406 0.2737 0.2737 0.1452 0.0723 0.0537 0.0371 0.0335 0.0271 0.0212
0.0212 0.0174 0.0187
free energy = -0.877108937478E+02 energy without entropy= -0.868737409157E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 15) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1616764E-02 (-0.6270864E-02)
number of electron 97.9999990 magnetization
augmentation part 8.8323421 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1528
1.0091 0.2808 0.2808 0.2051 0.0831 0.0600 0.0490 0.0356 0.0311 0.0261
0.0174 0.0212 0.0212 0.0187
free energy = -0.877092769838E+02 energy without entropy= -0.868862567553E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 16) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.3950112E-02 (-0.3763871E-02)
number of electron 97.9999989 magnetization
augmentation part 8.8362640 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1608
1.1129 0.2958 0.2760 0.2760 0.1089 0.0708 0.0562 0.0447 0.0351 0.0305
0.0263 0.0174 0.0212 0.0212 0.0187
free energy = -0.877053268714E+02 energy without entropy= -0.868770572716E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 17) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.9477820E-04 (-0.1608166E-02)
number of electron 97.9999989 magnetization
augmentation part 8.8239602 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1899
1.3640 0.5665 0.2678 0.2678 0.1600 0.0828 0.0638 0.0533 0.0431 0.0350
0.0305 0.0261 0.0174 0.0187 0.0212 0.0212
free energy = -0.877054216496E+02 energy without entropy= -0.868780604464E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 18) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1011997E-03 (-0.1461497E-02)
number of electron 97.9999989 magnetization
augmentation part 8.8288645 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2160
1.7006 0.7512 0.2705 0.2705 0.1831 0.0978 0.0731 0.0609 0.0513 0.0424
0.0350 0.0304 0.0262 0.0174 0.0187 0.0212 0.0212
free energy = -0.877053204500E+02 energy without entropy= -0.868744747677E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 19) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2334334E-02 (-0.9759546E-03)
number of electron 97.9999989 magnetization
augmentation part 8.8128140 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2242
1.8660 0.8018 0.2725 0.2725 0.2031 0.1416 0.0849 0.0720 0.0579 0.0516
0.0423 0.0350 0.0304 0.0262 0.0174 0.0187 0.0212 0.0212
free energy = -0.877029861159E+02 energy without entropy= -0.868661075029E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 20) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2201030E-03 (-0.3423035E-03)
number of electron 97.9999989 magnetization
augmentation part 8.8094828 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2470
2.1077 0.8893 0.3975 0.2739 0.2739 0.1805 0.1018 0.0800 0.0668 0.0578
0.0511 0.0423 0.0350 0.0304 0.0262 0.0174 0.0187 0.0212 0.0212
free energy = -0.877032062189E+02 energy without entropy= -0.868659763782E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 21) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.3802451E-03 (-0.2220536E-03)
number of electron 97.9999990 magnetization
augmentation part 8.8080443 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2543
2.2295 0.9451 0.4941 0.2728 0.2728 0.1843 0.1275 0.0948 0.0786 0.0662
0.0575 0.0512 0.0423 0.0350 0.0304 0.0262 0.0174 0.0187 0.0212 0.0212
free energy = -0.877035864640E+02 energy without entropy= -0.868633078647E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 22) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) : 0.1670850E-03 (-0.1037195E-03)
number of electron 97.9999990 magnetization
augmentation part 8.8068771 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2535
2.2591 0.9481 0.5248 0.2724 0.2724 0.1993 0.1807 0.1123 0.0909 0.0771
0.0660 0.0575 0.0511 0.0423 0.0350 0.0304 0.0262 0.0174 0.0187 0.0212
0.0212
free energy = -0.877034193789E+02 energy without entropy= -0.868617366632E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 23) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) : 0.1040982E-03 (-0.3994234E-04)
number of electron 97.9999990 magnetization
augmentation part 8.8077495 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2635
2.3011 0.8886 0.6815 0.4188 0.2741 0.2741 0.1838 0.1312 0.0984 0.0822
0.0768 0.0659 0.0575 0.0511 0.0423 0.0350 0.0304 0.0262 0.0174 0.0187
0.0212 0.0212
free energy = -0.877033152807E+02 energy without entropy= -0.868641298608E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 24) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) : 0.8719846E-04 (-0.4419919E-04)
number of electron 97.9999989 magnetization
augmentation part 8.8111287 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2601
2.3120 0.8022 0.8022 0.4416 0.2741 0.2741 0.1832 0.1445 0.1081 0.0963
0.0815 0.0754 0.0660 0.0575 0.0511 0.0423 0.0350 0.0304 0.0262 0.0174
0.0187 0.0212 0.0212
free energy = -0.877032280823E+02 energy without entropy= -0.868638762896E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 25) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.2749951E-04 (-0.1837755E-04)
number of electron 97.9999989 magnetization
augmentation part 8.8117936 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2698
2.3328 0.7814 0.7814 0.6084 0.3848 0.2742 0.2742 0.1849 0.1301 0.1002
0.0859 0.0772 0.0719 0.0659 0.0575 0.0511 0.0423 0.0350 0.0304 0.0262
0.0174 0.0187 0.0212 0.0212
free energy = -0.877032555818E+02 energy without entropy= -0.868647825112E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 26) ---------------------------------------
eigenvalue-minimisations : 90
total energy-change (2. order) :-0.1691358E-04 (-0.1002800E-04)
number of electron 97.9999989 magnetization
augmentation part 8.8106435 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2845
2.3666 0.9535 0.9535 0.7339 0.4143 0.2742 0.2742 0.1850 0.1325 0.1131
0.0967 0.0829 0.0767 0.0688 0.0659 0.0575 0.0511 0.0423 0.0350 0.0304
0.0262 0.0174 0.0187 0.0212 0.0212
free energy = -0.877032724953E+02 energy without entropy= -0.868643108718E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 27) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) : 0.4605867E-05 (-0.6493922E-05)
number of electron 97.9999989 magnetization
augmentation part 8.8106435 magnetization
free energy = -0.877032678895E+02 energy without entropy= -0.868634697104E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201 0.7089 0.6991
(the norm of the test charge is 1.0000)
1-112.0981 2 -79.6943 3 -41.2620 4 -42.8037 5 -41.3526
6 -42.7177 7 -41.5836 8 -42.9075 9 -43.0479 10 -45.7128
11 -41.5618 12 -41.2507 13 -41.6041 14 -43.2125 15 -40.6502
16 -41.2106 17 -41.1983 18 -41.3505 19 -40.6256 20 -41.5753
21 -42.5888 22 -41.5682 23 -41.2087 24 -41.5199 25 -41.6182
26 -41.2528 27 -41.3339 28 -41.2075 29 -74.8509 30 -74.7355
31 -74.7950 32 -74.7125 33 -61.8306 34 -59.7501 35 -62.5275
36 -59.6383 37 -61.7245 38 -62.6925 39 -62.6862 40 -62.5162
E-fermi : -5.5149 XC(G=0): -2.4941 alpha+bet : -0.6825
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.6383 2.00000
2 -26.6002 2.00000
3 -26.5051 2.00000
4 -26.4184 2.00000
5 -26.3125 2.00000
6 -23.5323 2.00000
7 -20.3797 2.00000
8 -17.1152 2.00000
9 -17.0035 2.00000
10 -16.9764 2.00000
11 -16.2592 2.00000
12 -16.1126 2.00000
13 -16.0046 2.00000
14 -15.7827 2.00000
15 -14.0452 2.00000
16 -13.9842 2.00000
17 -13.9705 2.00000
18 -13.9089 2.00000
19 -12.9206 2.00000
20 -10.6874 2.00000
21 -10.6395 2.00000
22 -10.0104 2.00000
23 -9.9751 2.00000
24 -9.9374 2.00000
25 -9.4560 2.00000
26 -9.2670 2.00000
27 -9.1279 2.00000
28 -7.7922 2.00000
29 -7.7457 2.00000
30 -7.5572 2.00000
31 -7.2912 2.00000
32 -5.8908 2.02312
33 -5.7289 2.06187
34 -5.7202 2.05535
35 -5.6916 2.01685
36 -5.6633 1.94724
37 -5.6581 1.93052
38 -5.6355 1.84272
39 -5.6167 1.75022
40 -5.6077 1.69931
41 -5.5967 1.63216
42 -5.5891 1.58280
43 -5.5666 1.42151
44 -5.5626 1.39104
45 -5.5507 1.29740
46 -5.5325 1.14817
47 -5.5259 1.09333
48 -5.5224 1.06386
49 -5.5156 1.00556
50 -5.5065 0.92919
51 -5.5012 0.88405
52 -5.4909 0.79858
53 -5.4890 0.78251
54 -5.4725 0.64976
55 -5.4674 0.61002
56 -5.4631 0.57757
57 -5.4571 0.53265
58 -5.4411 0.42034
59 -5.4344 0.37617
60 -5.4218 0.29868
61 -5.3954 0.16216
62 -5.3896 0.13682
63 -5.3670 0.05428
64 -5.3619 0.03892
65 -5.3381 -0.01708
66 -5.2880 -0.06807
67 -5.2556 -0.06947
68 -5.1877 -0.04283
69 -5.1029 -0.01311
70 -5.0288 -0.00314
71 -4.9794 -0.00101
72 -3.3945 -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
-25.940 -0.023 0.082 -0.078 -0.003 8.060 0.011 -0.039
-0.023 -25.894 -0.050 -0.067 0.080 0.011 8.037 0.024
0.082 -0.050 -25.955 -0.008 0.072 -0.039 0.024 8.067
-0.078 -0.067 -0.008 -26.015 -0.012 0.038 0.032 0.004
-0.003 0.080 0.072 -0.012 -25.934 0.002 -0.038 -0.035
8.060 0.011 -0.039 0.038 0.002 2.195 -0.002 0.015
0.011 8.037 0.024 0.032 -0.038 -0.002 2.204 -0.008
-0.039 0.024 8.067 0.004 -0.035 0.015 -0.008 2.191
0.038 0.032 0.004 8.096 0.007 -0.015 -0.013 -0.002
0.002 -0.038 -0.035 0.007 8.057 0.000 0.015 0.013
-0.004 -0.004 -0.001 0.001 -0.003 0.013 0.015 0.002
0.014 0.016 0.003 0.000 0.012 -0.023 -0.027 -0.003
-0.002 -0.002 -0.001 -0.000 -0.001 0.007 0.008 0.006
-0.000 0.001 -0.002 -0.002 -0.000 -0.002 -0.011 0.006
0.001 -0.000 0.001 -0.002 -0.002 -0.011 -0.002 -0.003
-0.003 -0.003 -0.001 0.000 -0.002 0.012 0.013 0.010
0.000 0.002 -0.004 -0.004 -0.000 -0.003 -0.019 0.010
0.002 0.000 0.002 -0.003 -0.004 -0.019 -0.003 -0.005
total augmentation occupancy for first ion, spin component: 1
2.003 0.002 0.000 -0.001 0.001 0.011 0.008 0.004 -0.004 0.005 -0.011 -0.012 0.075 -0.026 -0.009 -0.037
0.002 2.003 0.001 -0.001 0.001 0.008 0.013 0.002 -0.005 0.008 -0.013 -0.014 0.085 -0.030 -0.026 -0.042
0.000 0.001 2.002 0.000 0.000 0.004 0.002 0.005 -0.000 0.003 -0.003 -0.003 0.020 -0.009 -0.022 -0.009
-0.001 -0.001 0.000 2.002 0.000 -0.004 -0.005 -0.000 0.005 -0.001 0.004 0.001 -0.027 0.023 0.011 0.012
0.001 0.001 0.000 0.000 2.003 0.005 0.008 0.003 -0.001 0.010 -0.008 -0.011 0.055 -0.038 -0.017 -0.026
0.011 0.008 0.004 -0.004 0.005 0.026 0.016 0.013 -0.012 0.012 -0.033 -0.009 0.197 -0.057 -0.157 -0.054
0.008 0.013 0.002 -0.005 0.008 0.016 0.037 0.002 -0.012 0.025 -0.041 -0.012 0.251 -0.212 -0.055 -0.069
0.004 0.002 0.005 -0.000 0.003 0.013 0.002 0.015 0.001 0.014 -0.014 -0.004 0.134 0.044 -0.064 -0.031
-0.004 -0.005 -0.000 0.005 -0.001 -0.012 -0.012 0.001 0.012 0.002 0.031 0.005 -0.058 0.084 0.086 0.022
0.005 0.008 0.003 -0.001 0.010 0.012 0.025 0.014 0.002 0.036 -0.026 -0.009 0.277 -0.089 -0.004 -0.068
-0.011 -0.013 -0.003 0.004 -0.008 -0.033 -0.041 -0.014 0.031 -0.026 2.004 0.016 -0.207 0.135 0.140 0.154
-0.012 -0.014 -0.003 0.001 -0.011 -0.009 -0.012 -0.004 0.005 -0.009 0.016 0.005 -0.103 0.053 0.042 0.032
0.075 0.085 0.020 -0.027 0.055 0.197 0.251 0.134 -0.058 0.277 -0.207 -0.103 2.676 -0.987 -0.788 -0.678
-0.026 -0.030 -0.009 0.023 -0.038 -0.057 -0.212 0.044 0.084 -0.089 0.135 0.053 -0.987 1.455 0.177 0.283
-0.009 -0.026 -0.022 0.011 -0.017 -0.157 -0.055 -0.064 0.086 -0.004 0.140 0.042 -0.788 0.177 1.105 0.214
-0.037 -0.042 -0.009 0.012 -0.026 -0.054 -0.069 -0.031 0.022 -0.068 0.154 0.032 -0.678 0.283 0.214 0.199
0.012 0.011 0.005 -0.011 0.019 0.026 0.046 0.000 -0.024 0.021 -0.087 -0.017 0.281 -0.276 -0.122 -0.096
-0.000 0.012 0.011 -0.004 0.008 0.035 0.025 0.009 -0.023 0.006 -0.079 -0.014 0.212 -0.121 -0.218 -0.075
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.10786 12.10786 12.10786
Ewald -157.12353 -352.40524 235.37680 23.22461 -116.75557 209.28461
Hartree 1271.97466 875.55184 1675.91015 -24.59853 -40.65276 141.86964
E(xc) -348.44347 -347.26598 -348.47895 0.27999 -0.71129 0.32604
Local -2198.45314 -1568.78459 -2992.87525 33.01673 148.66835 -344.61660
n-local -13.94528 -4.11351 -5.58964 -4.40152 -4.28388 1.31875
augment 189.88125 188.87247 189.50257 0.18195 0.63342 -0.43036
Kinetic 1231.76612 1185.93677 1221.76063 -28.86715 11.21740 -8.89477
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -12.2355296 -10.1003920 -12.2858260 -1.1639130 -1.8843271 -1.1426919
in kB -5.8084409 -4.7948501 -5.8323176 -0.5525318 -0.8945263 -0.5424578
external PRESSURE = -5.4785362 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.687E+02 -.258E+03 0.915E+02 -.696E+02 0.263E+03 -.934E+02 0.181E+00 -.433E+01 0.120E+01 0.275E-01 -.300E-01 0.383E-01
-.240E+02 0.479E+02 0.984E+00 0.247E+02 -.478E+02 -.623E+00 -.819E+00 -.132E+00 -.468E+00 -.196E-02 0.170E-01 0.119E-01
0.952E+01 0.290E+01 -.758E+01 -.112E+02 -.687E+01 0.971E+01 0.169E+01 0.407E+01 -.218E+01 -.272E-02 0.571E-02 0.329E-03
0.480E+01 0.138E+02 -.167E+02 -.479E+01 -.145E+02 0.191E+02 0.587E-02 0.574E+00 -.222E+01 -.175E-02 -.412E-02 0.373E-02
0.282E+01 -.269E+01 -.160E+01 -.289E+01 0.267E+01 0.152E+01 0.700E-03 0.517E-02 -.109E-01 -.132E-02 -.297E-02 0.405E-03
-.106E+02 0.204E+02 0.302E+02 0.133E+02 -.221E+02 -.341E+02 -.271E+01 0.201E+01 0.404E+01 -.744E-02 0.877E-02 0.155E-01
-.323E+01 -.617E+01 -.300E+01 0.323E+01 0.615E+01 0.290E+01 0.117E-01 0.319E-01 -.235E-01 0.188E-02 0.287E-04 -.283E-02
0.779E+01 0.198E+01 0.177E+02 -.804E+01 -.623E+00 -.206E+02 0.255E+00 -.122E+01 0.243E+01 -.281E-02 -.106E-02 -.374E-02
0.322E+02 -.111E+02 0.107E+02 -.368E+02 0.128E+02 -.120E+02 0.478E+01 -.162E+01 0.122E+01 -.452E-02 0.306E-02 -.189E-02
0.209E+02 0.770E+02 -.587E+01 -.236E+02 -.838E+02 0.585E+01 0.282E+01 0.698E+01 0.206E-01 0.337E-02 -.187E-02 0.356E-03
-.166E+02 0.208E+02 -.133E+02 0.203E+02 -.227E+02 0.165E+02 -.365E+01 0.178E+01 -.308E+01 0.225E-02 -.242E-02 0.114E-02
0.436E+01 0.732E+01 0.221E+01 -.433E+01 -.726E+01 -.210E+01 0.319E-01 -.108E-01 0.551E-02 0.153E-03 0.247E-02 0.375E-02
0.858E+01 0.111E+02 0.342E+01 -.134E+02 -.125E+02 -.447E+01 0.471E+01 0.144E+01 0.104E+01 0.483E-02 -.182E-02 -.825E-03
0.409E+01 0.125E+02 0.788E+00 -.389E+01 -.132E+02 -.289E+00 -.216E+00 0.666E+00 -.220E+00 -.173E-02 -.394E-02 -.448E-03
0.321E+01 0.153E+01 -.548E+01 -.498E+01 -.598E+01 0.681E+01 0.180E+01 0.451E+01 -.138E+01 0.121E-02 0.150E-02 -.288E-02
0.972E+01 0.715E+01 -.257E+01 -.119E+02 -.111E+02 0.449E+01 0.226E+01 0.399E+01 -.195E+01 0.354E-03 0.470E-03 -.276E-02
-.109E+01 -.364E+01 -.456E+00 0.108E+01 0.363E+01 0.447E+00 0.248E-02 0.584E-02 0.107E-01 0.495E-03 -.933E-03 -.125E-02
0.301E+01 -.648E+01 0.118E+00 -.299E+01 0.638E+01 -.821E-01 0.165E-01 -.105E-01 -.288E-01 -.131E-02 0.177E-02 0.381E-02
-.106E+02 -.307E+02 0.744E+01 0.124E+02 0.351E+02 -.888E+01 -.180E+01 -.440E+01 0.151E+01 0.111E-02 0.977E-03 -.288E-02
-.290E+02 0.323E+00 -.261E+01 0.338E+02 0.115E+01 0.364E+01 -.471E+01 -.141E+01 -.101E+01 0.398E-02 -.113E-02 -.691E-03
-.524E+02 -.121E+02 -.417E+02 0.562E+02 0.136E+02 0.444E+02 -.344E+01 -.239E+01 -.242E+01 -.615E-03 -.354E-02 0.489E-03
0.136E+02 0.796E+01 0.983E+01 -.173E+02 -.620E+01 -.129E+02 0.363E+01 -.175E+01 0.300E+01 0.290E-02 -.370E-02 0.112E-02
-.853E+01 -.240E+02 0.119E+02 0.108E+02 0.280E+02 -.138E+02 -.228E+01 -.400E+01 0.200E+01 0.213E-03 -.289E-04 -.225E-02
0.472E+01 0.126E+01 -.109E+01 -.446E+01 -.109E+01 0.111E+01 0.223E-01 0.140E-01 0.517E-01 -.191E-02 0.327E-03 -.341E-02
0.286E+01 -.996E+01 -.186E+01 -.314E+01 0.973E+01 0.166E+01 -.366E-01 -.926E-02 0.125E-01 -.262E-02 0.196E-03 -.304E-02
-.384E+01 -.292E+02 0.102E+02 0.550E+01 0.332E+02 -.124E+02 -.169E+01 -.410E+01 0.220E+01 -.175E-02 0.412E-02 -.326E-03
0.255E+01 0.204E+01 0.153E+01 -.253E+01 -.191E+01 -.141E+01 0.142E-01 -.466E-01 -.245E-01 0.540E-03 0.429E-03 0.143E-02
-.166E+01 -.292E+01 -.718E+00 0.173E+01 0.302E+01 0.678E+00 -.125E-01 0.163E-01 -.226E-01 0.158E-03 -.194E-02 0.675E-03
0.360E+01 0.141E+03 -.441E+02 -.489E+01 -.146E+03 0.469E+02 0.102E+01 0.459E+01 -.282E+01 0.214E-01 0.453E-02 0.523E-03
0.525E+01 0.190E+02 -.101E+02 -.556E+01 -.191E+02 0.100E+02 0.503E+00 0.161E+00 0.829E-01 -.102E-02 0.101E-01 0.944E-02
0.135E+02 -.409E+02 -.170E+01 -.140E+02 0.417E+02 0.174E+01 0.552E+00 -.124E+01 0.384E-01 -.400E-02 -.103E-01 -.914E-02
0.379E+02 0.250E+02 0.493E+02 -.380E+02 -.247E+02 -.501E+02 0.116E-01 -.333E+00 0.629E+00 -.412E-02 0.660E-02 -.332E-01
0.377E+02 0.199E+02 -.151E+02 -.467E+02 -.150E+02 0.291E+02 0.907E+01 -.466E+01 -.141E+02 -.119E-02 0.559E-02 -.216E-02
-.919E+02 -.176E+03 0.204E+02 0.101E+03 0.201E+03 -.238E+02 -.917E+01 -.248E+02 0.341E+01 0.151E-01 0.113E-01 -.780E-02
0.279E+02 0.417E+01 -.128E+02 -.280E+02 -.475E+01 0.125E+02 0.217E+00 0.793E+00 0.453E+00 -.766E-02 0.556E-02 0.106E-01
-.566E+02 0.148E+03 -.784E+02 0.510E+02 -.156E+03 0.760E+02 0.562E+01 0.791E+01 0.271E+01 0.911E-02 -.150E-02 0.150E-01
-.210E+02 0.150E+02 -.399E+01 0.362E+02 -.215E+02 0.918E+01 -.150E+02 0.634E+01 -.516E+01 0.338E-02 0.544E-02 0.512E-03
-.100E+02 0.186E+02 -.157E+01 0.106E+02 -.192E+02 0.144E+01 -.771E+00 0.724E+00 0.101E+00 0.981E-02 0.295E-02 0.218E-01
0.154E+02 -.995E+01 0.765E+01 -.151E+02 0.102E+02 -.784E+01 -.444E+00 -.331E+00 0.305E+00 -.102E-01 0.864E-02 -.234E-02
0.382E+01 0.776E+01 0.654E+01 -.386E+01 -.755E+01 -.680E+01 0.716E-01 -.321E+00 0.413E+00 -.111E-03 -.156E-02 -.371E-02
-----------------------------------------------------------------------------------------------
0.747E+01 0.105E+02 0.102E+02 0.360E-13 -.112E-12 0.497E-13 -.751E+01 -.105E+02 -.102E+02 0.490E-01 0.347E-01 0.531E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.73600 7.41664 7.85737 -0.757033 0.603996 -0.630522
-9.16196 -0.18797 24.63103 -0.146098 -0.057995 -0.094659
3.40421 4.89252 3.56498 0.040959 0.114458 -0.053465
2.41991 13.34218 3.62194 0.013654 -0.083766 0.137820
1.26140 9.52796 8.74463 -0.071318 -0.011197 -0.089481
2.60460 0.64704 9.69045 -0.073944 0.276320 0.122236
7.18323 4.79161 12.47365 0.010060 0.014360 -0.130441
2.34537 13.97018 1.93082 0.001626 0.137988 -0.423269
11.07169 3.75282 3.64068 0.204631 0.076571 -0.107096
5.49623 15.49515 0.67342 0.088751 0.158093 -0.006063
5.61349 14.38614 4.78597 0.029637 -0.060301 0.052993
-0.34729 15.49258 7.38870 0.065176 0.058697 0.120876
6.48593 1.62466 4.05957 -0.076551 0.015021 -0.002462
2.41620 13.58140 2.72183 -0.017441 -0.025513 0.278393
6.43294 5.08078 1.51038 0.038988 0.058498 -0.050441
12.39127 5.83518 1.78285 0.040795 0.058673 -0.033440
7.08738 9.24815 14.66310 0.000307 -0.012187 0.000184
0.76372 4.99720 6.67644 0.039056 -0.105946 0.011486
6.70375 5.74861 1.29221 -0.026538 0.028663 0.063722
7.18877 1.83725 4.21404 0.144133 0.056413 0.018471
9.24652 6.37951 9.28234 0.362108 -0.908478 0.264765
5.07421 14.64843 4.33644 -0.084089 -0.001541 -0.039282
12.73321 6.43695 1.48510 -0.040588 -0.057014 0.032293
14.07024 3.05824 -0.83887 0.285285 0.183180 0.066137
1.95687 4.82794 13.84482 -0.324819 -0.238647 -0.190605
3.66269 5.52034 3.22914 -0.028768 -0.112946 0.049224
5.59789 11.59948 7.74527 0.039626 0.087570 0.099608
13.44534 9.25905 5.87489 0.057558 0.112682 -0.061546
5.87294 1.43586 0.66693 -0.252873 -0.543269 -0.053117
12.12903 -12.42361 -19.50886 0.196503 0.058358 0.027574
0.90582 19.35633 40.47547 0.130817 -0.511878 0.071066
49.56019 -43.63796 28.46144 -0.138010 -0.009582 -0.215133
2.02025 1.07685 10.58234 0.064706 0.198260 -0.011246
6.27178 2.53392 0.51179 0.163940 0.331621 0.017492
3.86494 2.36899 4.70743 0.113549 0.213314 0.161663
8.44087 5.79077 8.73421 0.101423 0.070422 0.323562
12.12156 3.38804 3.91608 0.199134 -0.074344 0.024193
36.99582 3.08394 -8.28638 -0.213588 0.101450 -0.007555
15.60633 3.84799 17.71327 -0.206784 -0.086835 0.111379
-47.04781 56.86126 -12.39278 0.026018 -0.113168 0.144685
-----------------------------------------------------------------------------------
total drift: 0.012481 0.004973 -0.002827
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -87.7032678895 eV
energy without entropy= -86.8634697104 energy(sigma->0) = -87.42333516
d Force = 0.1168923E+00[ 0.112E+00, 0.122E+00] d Energy = 0.1173583E+00-0.466E-03
d Force =-0.6787570E+00[-0.742E+00,-0.615E+00] d Ewald =-0.6783925E+00-0.365E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.165E+00 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 16.8500
eigenvalue spectrum of G is132.2630 34.3104 34.3104 22.1269 10.6447 10.6447 2.4377 1.3316 1.3316 0.8823
0.7089 0.7089 0.4518 0.4518 0.1454
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.3 %
volume of typ 2: 0.0 %
volume of typ 3: 0.1 %
volume of typ 4: 0.2 %
volume of typ 5: 0.5 %
total charge
# of ion s p d tot
------------------------------------------
1 1.177 0.767 9.905 11.848
2 1.326 2.515 0.000 3.841
3 0.155 0.001 0.000 0.157
4 0.122 0.001 0.000 0.123
5 0.097 0.000 0.000 0.097
6 0.156 0.002 0.000 0.158
7 0.094 0.000 0.000 0.094
8 0.128 0.001 0.000 0.129
9 0.159 0.002 0.000 0.161
10 0.149 0.004 0.000 0.153
11 0.156 0.001 0.000 0.157
12 0.098 0.000 0.000 0.098
13 0.156 0.001 0.000 0.157
14 0.148 0.002 0.000 0.150
15 0.155 0.001 0.000 0.157
16 0.157 0.001 0.000 0.158
17 0.099 0.000 0.000 0.099
18 0.095 0.000 0.000 0.095
19 0.158 0.001 0.000 0.159
20 0.157 0.001 0.000 0.158
21 0.150 0.002 0.000 0.153
22 0.158 0.001 0.000 0.160
23 0.156 0.001 0.000 0.157
24 0.094 0.000 0.000 0.094
25 0.092 0.000 0.000 0.092
26 0.155 0.001 0.000 0.156
27 0.097 0.000 0.000 0.097
28 0.098 0.000 0.000 0.098
29 1.015 2.241 0.020 3.277
30 1.141 1.565 0.000 2.706
31 1.143 1.554 0.000 2.697
32 1.141 1.574 0.000 2.715
33 0.865 0.877 0.007 1.749
34 0.820 1.209 0.054 2.083
35 0.895 0.770 0.000 1.664
36 0.765 1.136 0.010 1.910
37 0.855 0.911 0.007 1.773
38 0.901 0.752 0.000 1.654
39 0.901 0.752 0.000 1.653
40 0.894 0.775 0.000 1.669
--------------------------------------------------
tot 17.28 17.42 10.00 44.70
total amount of memory used by VASP MPI-rank0 240742. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 5288. kBytes
fftplans : 48860. kBytes
grid : 132280. kBytes
one-center: 622. kBytes
wavefun : 23692. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 3721.805
User time (sec): 3202.710
System time (sec): 519.095
Elapsed time (sec): 3736.435
Maximum memory used (kb): 837848.
Average memory used (kb): N/A
Minor page faults: 12267893
Major page faults: 0
Voluntary context switches: 584686