vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.03.21 02:14:48
running 96 mpi-ranks, on 2 nodes
distrk: each k-point on 96 cores, 1 groups
distr: one band on NCORE= 12 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
LPLANE = .TRUE.
NCORE = 8
NPAR = 8
LSCALU = .FALSE.
NSIM = 4
SYSTEM = MoS2_001_241_04EF
PREC = Accurate
ENCUT = 520
IBRION = 2
NSW = 100
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-06
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 1
INIWAV = 1
EFIELD = -0.4
IDIPOL = 1
LDIPOL = .TRUE.
ISTART = 0
NBANDS = 384
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 0
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.02 1.30
NPAR = 96
POTCAR: PAW_PBE S 06Sep2000
POTCAR: PAW_PBE Mo_sv 02Feb2006
-----------------------------------------------------------------------------
| |
| 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 value NCORE = 8 specified in the INCAR file was overwritten, |
| because it was not compatible with the 96 processes available: |
| NCORE = 12 |
| was used instead, please check that this makes sense for your |
| machine. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE S 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Mo_sv 02Feb2006
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
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
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE S 06Sep2000 :
energy of atom 1 EATOM= -276.8230
kinetic energy error for atom= 0.0016 (will be added to EATOM!!)
PAW_PBE Mo_sv 02Feb2006 :
energy of atom 2 EATOM=-1862.2866
kinetic energy error for atom= 0.0070 (will be added to EATOM!!)
POSCAR: MoS2_001_241_04EF
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 0.467 0.125 0.001- 34 2.40 38 2.40 35 2.40
2 0.217 0.000 0.001- 33 2.40 45 2.40 34 2.40
3 0.467 0.125 0.164- 34 2.40 38 2.40 35 2.40
4 0.217 0.000 0.164- 33 2.40 45 2.40 34 2.40
5 0.967 0.125 0.001- 36 2.40 40 2.40 33 2.40
6 0.717 0.000 0.001- 35 2.40 47 2.40 36 2.40
7 0.967 0.125 0.164- 36 2.40 40 2.40 33 2.40
8 0.717 0.000 0.164- 35 2.40 47 2.40 36 2.40
9 0.467 0.375 0.001- 38 2.40 42 2.40 39 2.40
10 0.217 0.250 0.001- 33 2.40 37 2.40 38 2.40
11 0.467 0.375 0.164- 38 2.40 42 2.40 39 2.40
12 0.217 0.250 0.164- 33 2.40 37 2.40 38 2.40
13 0.967 0.375 0.001- 40 2.40 44 2.40 37 2.40
14 0.717 0.250 0.001- 35 2.40 39 2.40 40 2.40
15 0.967 0.375 0.164- 40 2.40 44 2.40 37 2.40
16 0.717 0.250 0.164- 35 2.40 39 2.40 40 2.40
17 0.467 0.625 0.001- 42 2.40 46 2.40 43 2.40
18 0.217 0.500 0.001- 37 2.40 41 2.40 42 2.40
19 0.467 0.625 0.164- 42 2.40 46 2.40 43 2.40
20 0.217 0.500 0.164- 37 2.40 41 2.40 42 2.40
21 0.967 0.625 0.001- 44 2.40 48 2.40 41 2.40
22 0.717 0.500 0.001- 39 2.40 43 2.40 44 2.40
23 0.967 0.625 0.164- 44 2.40 48 2.40 41 2.40
24 0.717 0.500 0.164- 39 2.40 43 2.40 44 2.40
25 0.467 0.875 0.001- 34 2.40 46 2.40 47 2.40
26 0.217 0.750 0.001- 41 2.40 45 2.40 46 2.40
27 0.467 0.875 0.164- 34 2.40 46 2.40 47 2.40
28 0.217 0.750 0.164- 41 2.40 45 2.40 46 2.40
29 0.967 0.875 0.001- 36 2.40 48 2.40 45 2.40
30 0.717 0.750 0.001- 43 2.40 47 2.40 48 2.40
31 0.967 0.875 0.164- 36 2.40 48 2.40 45 2.40
32 0.717 0.750 0.164- 43 2.40 47 2.40 48 2.40
33 0.133 0.125 0.083- 4 2.40 12 2.40 10 2.40 2 2.40 7 2.40 5 2.40
34 0.383 0.000 0.083- 3 2.40 27 2.40 25 2.40 1 2.40 4 2.40 2 2.40
35 0.633 0.125 0.083- 8 2.40 16 2.40 14 2.40 6 2.40 3 2.40 1 2.40
36 0.883 0.000 0.083- 7 2.40 31 2.40 29 2.40 5 2.40 8 2.40 6 2.40
37 0.133 0.375 0.083- 12 2.40 20 2.40 18 2.40 10 2.40 15 2.40 13 2.40
38 0.383 0.250 0.083- 3 2.40 11 2.40 9 2.40 1 2.40 12 2.40 10 2.40
39 0.633 0.375 0.083- 16 2.40 24 2.40 22 2.40 14 2.40 11 2.40 9 2.40
40 0.883 0.250 0.083- 7 2.40 15 2.40 13 2.40 5 2.40 16 2.40 14 2.40
41 0.133 0.625 0.083- 20 2.40 28 2.40 26 2.40 18 2.40 23 2.40 21 2.40
42 0.383 0.500 0.083- 11 2.40 19 2.40 17 2.40 9 2.40 20 2.40 18 2.40
43 0.633 0.625 0.083- 24 2.40 32 2.40 30 2.40 22 2.40 19 2.40 17 2.40
44 0.883 0.500 0.083- 15 2.40 23 2.40 21 2.40 13 2.40 24 2.40 22 2.40
45 0.133 0.875 0.083- 4 2.40 28 2.40 26 2.40 2 2.40 31 2.40 29 2.40
46 0.383 0.750 0.083- 19 2.40 27 2.40 25 2.40 17 2.40 28 2.40 26 2.40
47 0.633 0.875 0.083- 8 2.40 32 2.40 30 2.40 6 2.40 27 2.40 25 2.40
48 0.883 0.750 0.083- 23 2.40 31 2.40 29 2.40 21 2.40 32 2.40 30 2.40
LATTYP: Found a simple orthorhombic cell.
ALAT = 10.9552000000
B/A-ratio = 1.1547027895
C/A-ratio = 1.7490963196
Lattice vectors:
A1 = ( 10.9552000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 12.6500000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 19.1617000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns following result:
LATTYP: Found a hexagonal cell.
ALAT = 3.1625000000
C/A-ratio = 6.0590355731
Lattice vectors:
A1 = ( 0.0000000000, -3.1625000000, 0.0000000000)
A2 = ( 2.7388000000, 1.5812500000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 19.1617000000)
16 primitive cells build up your supercell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 4 space group operations
(whereof 2 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1h.
The point group associated with its full space group is C_2v.
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns following result:
LATTYP: Found a hexagonal cell.
ALAT = 3.1625000000
C/A-ratio = 6.0590355731
Lattice vectors:
A1 = ( 0.0000000000, -3.1625000000, 0.0000000000)
A2 = ( 2.7388000000, 1.5812500000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 19.1617000000)
16 primitive cells build up your supercell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 4 space group operations
(whereof 2 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1h.
The point group associated with its full space group is C_2v.
Subroutine INISYM returns: Found 4 space group operations
(whereof 2 operations are pure point group operations),
and found 16 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 165.9682
direct lattice vectors reciprocal lattice vectors
0.000000000 -3.162500000 0.000000000 0.182561706 -0.316205534 0.000000000
2.738800000 1.581250000 0.000000000 0.365123412 0.000000000 0.000000000
0.000000000 0.000000000 19.161700000 0.000000000 0.000000000 0.052187436
length of vectors
3.162500000 3.162495376 19.161700000 0.365122878 0.365123412 0.052187436
position of ions in fractional coordinates (direct lattice)
0.433333100 0.866666200 0.000875650
0.433333100 0.866666200 0.164124350
0.766673780 0.533347560 0.082500000
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 3
3 38
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030426951 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.026350461 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.052187436 0.000000000 0.000000000 1.000000000
Length of vectors
0.030426951 0.026350461 0.052187436
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
0.333333 0.333333 0.000000 4.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030427 0.000000 0.000000 2.000000
0.000000 0.026350 0.000000 2.000000
0.030427 0.026350 0.000000 4.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 384
number of dos NEDOS = 301 number of ions NIONS = 48
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = ******
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 153168
dimension x,y,z NGX = 84 NGY = 96 NGZ = 144
dimension x,y,z NGXF= 168 NGYF= 192 NGZF= 288
support grid NGXF= 336 NGYF= 384 NGZF= 576
ions per type = 32 16
NGX,Y,Z is equivalent to a cutoff of 12.75, 12.62, 12.49 a.u.
NGXF,Y,Z is equivalent to a cutoff of 25.49, 25.23, 24.99 a.u.
SYSTEM = MoS2_001_241_04EF
POSCAR = MoS2_001_241_04EF
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = accura 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 = 520.0 eV 38.22 Ry 6.18 a.u. 20.37 23.52 35.63*2*pi/ulx,y,z
ENINI = 520.0 initial cutoff
ENAUG = 446.0 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-05 stopping-criterion for ELM
LREAL = F 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 = 0.00000 0.00000
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 = 2 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 1 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= -0.274E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 32.07 95.94
Ionic Valenz
ZVAL = 6.00 14.00
Atomic Wigner-Seitz radii
RWIGS = 1.02 1.30
virtual crystal weights
VCA = 1.00 1.00
NELECT = 416.0000 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; METHOD = LEGACY
ISMEAR = 0; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 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 = 0.65E-09 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 55.32 373.34
Fermi-wavevector in a.u.,A,eV,Ry = 0.882520 1.667720 10.596771 0.778841
Thomas-Fermi vector in A = 2.003162
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 = T correct potential (dipole corrections)
IDIPOL = 1 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
EFIELD = -0.4000000 eV/A external electric force field
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
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
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
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
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
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
conjugate gradient relaxation of ions
charge density and potential will be updated during run
non-spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before 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 176
reciprocal 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)
Gauss-broadening in eV SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 520.00
volume of cell : 2655.49
direct lattice vectors reciprocal lattice vectors
10.955200000 0.000000000 0.000000000 0.091280853 0.000000000 0.000000000
0.000000000 12.650000000 0.000000000 0.000000000 0.079051383 0.000000000
0.000000000 0.000000000 19.161700000 0.000000000 0.000000000 0.052187436
length of vectors
10.955200000 12.650000000 19.161700000 0.091280853 0.079051383 0.052187436
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03042695 0.00000000 0.00000000 0.222
0.00000000 0.02635046 0.00000000 0.222
0.03042695 0.02635046 0.00000000 0.444
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 0.00000000 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.444
position of ions in fractional coordinates (direct lattice)
0.46666655 0.12500000 0.00087565
0.21666655 0.00000000 0.00087565
0.46666655 0.12500000 0.16412435
0.21666655 0.00000000 0.16412435
0.96666655 0.12500000 0.00087565
0.71666655 0.00000000 0.00087565
0.96666655 0.12500000 0.16412435
0.71666655 0.00000000 0.16412435
0.46666655 0.37500000 0.00087565
0.21666655 0.25000000 0.00087565
0.46666655 0.37500000 0.16412435
0.21666655 0.25000000 0.16412435
0.96666655 0.37500000 0.00087565
0.71666655 0.25000000 0.00087565
0.96666655 0.37500000 0.16412435
0.71666655 0.25000000 0.16412435
0.46666655 0.62500000 0.00087565
0.21666655 0.50000000 0.00087565
0.46666655 0.62500000 0.16412435
0.21666655 0.50000000 0.16412435
0.96666655 0.62500000 0.00087565
0.71666655 0.50000000 0.00087565
0.96666655 0.62500000 0.16412435
0.71666655 0.50000000 0.16412435
0.46666655 0.87500000 0.00087565
0.21666655 0.75000000 0.00087565
0.46666655 0.87500000 0.16412435
0.21666655 0.75000000 0.16412435
0.96666655 0.87500000 0.00087565
0.71666655 0.75000000 0.00087565
0.96666655 0.87500000 0.16412435
0.71666655 0.75000000 0.16412435
0.13333689 0.12500000 0.08250000
0.38333689 0.00000000 0.08250000
0.63333689 0.12500000 0.08250000
0.88333689 0.00000000 0.08250000
0.13333689 0.37500000 0.08250000
0.38333689 0.25000000 0.08250000
0.63333689 0.37500000 0.08250000
0.88333689 0.25000000 0.08250000
0.13333689 0.62500000 0.08250000
0.38333689 0.50000000 0.08250000
0.63333689 0.62500000 0.08250000
0.88333689 0.50000000 0.08250000
0.13333689 0.87500000 0.08250000
0.38333689 0.75000000 0.08250000
0.63333689 0.87500000 0.08250000
0.88333689 0.75000000 0.08250000
position of ions in cartesian coordinates (Angst):
5.11242539 1.58125000 0.01677894
2.37362539 0.00000000 0.01677894
5.11242539 1.58125000 3.14490156
2.37362539 0.00000000 3.14490156
10.59002539 1.58125000 0.01677894
7.85122539 0.00000000 0.01677894
10.59002539 1.58125000 3.14490156
7.85122539 0.00000000 3.14490156
5.11242539 4.74375000 0.01677894
2.37362539 3.16250000 0.01677894
5.11242539 4.74375000 3.14490156
2.37362539 3.16250000 3.14490156
10.59002539 4.74375000 0.01677894
7.85122539 3.16250000 0.01677894
10.59002539 4.74375000 3.14490156
7.85122539 3.16250000 3.14490156
5.11242539 7.90625000 0.01677894
2.37362539 6.32500000 0.01677894
5.11242539 7.90625000 3.14490156
2.37362539 6.32500000 3.14490156
10.59002539 7.90625000 0.01677894
7.85122539 6.32500000 0.01677894
10.59002539 7.90625000 3.14490156
7.85122539 6.32500000 3.14490156
5.11242539 11.06875000 0.01677894
2.37362539 9.48750000 0.01677894
5.11242539 11.06875000 3.14490156
2.37362539 9.48750000 3.14490156
10.59002539 11.06875000 0.01677894
7.85122539 9.48750000 0.01677894
10.59002539 11.06875000 3.14490156
7.85122539 9.48750000 3.14490156
1.46073230 1.58125000 1.58084025
4.19953230 0.00000000 1.58084025
6.93833230 1.58125000 1.58084025
9.67713230 0.00000000 1.58084025
1.46073230 4.74375000 1.58084025
4.19953230 3.16250000 1.58084025
6.93833230 4.74375000 1.58084025
9.67713230 3.16250000 1.58084025
1.46073230 7.90625000 1.58084025
4.19953230 6.32500000 1.58084025
6.93833230 7.90625000 1.58084025
9.67713230 6.32500000 1.58084025
1.46073230 11.06875000 1.58084025
4.19953230 9.48750000 1.58084025
6.93833230 11.06875000 1.58084025
9.67713230 9.48750000 1.58084025
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 71545
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 71499
k-point 3 : 0.0000 0.3333 0.0000 plane waves: 71481
k-point 4 : 0.3333 0.3333 0.0000 plane waves: 71483
maximum and minimum number of plane-waves per node : 5990 5930
maximum number of plane-waves: 71545
maximum index in each direction:
IXMAX= 20 IYMAX= 23 IZMAX= 35
IXMIN= -20 IYMIN= -23 IZMIN= -35
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
NGX is ok and might be reduce to 84
NGY is ok and might be reduce to 96
NGZ is ok and might be reduce to 144
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 88662. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 11458. kBytes
fftplans : 18532. kBytes
grid : 10105. kBytes
one-center: 62. kBytes
wavefun : 18505. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 41 NGY = 47 NGZ = 71
(NGX =168 NGY =192 NGZ =288)
gives a total of 136817 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 416.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 3114 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.128
Maximum number of real-space cells 3x 3x 2
Maximum number of reciprocal cells 2x 3x 4
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3520
total energy-change (2. order) : 0.3111759E+04 (-0.2012412E+05)
number of electron 416.0000000 magnetization
augmentation part 416.0000000 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 51,
dipolmoment -15.860865 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7373.440527
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -13.727506 eV
added-field ion interaction -4.987624 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 437.33957913
Ewald energy TEWEN = 82264.44170551
-Hartree energ DENC = -116051.59158533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1463.79661309
PAW double counting = 30924.62434064 -30526.78571837
entropy T*S EENTRO = -0.03665897
eigenvalues EBANDS = -4054.78781416
atomic energy EATOM = 38654.75870971
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3111.75917124 eV
energy without entropy = 3111.79583021 energy(sigma->0) = 3111.77750073
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3888
total energy-change (2. order) :-0.3344820E+04 (-0.3088186E+04)
number of electron 416.0000000 magnetization
augmentation part 416.0000000 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 51,
dipolmoment -15.860865 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7373.440527
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -13.727506 eV
added-field ion interaction -4.987624 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 437.33957913
Ewald energy TEWEN = 82264.44170551
-Hartree energ DENC = -116051.59158533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1463.79661309
PAW double counting = 30924.62434064 -30526.78571837
entropy T*S EENTRO = -0.03322525
eigenvalues EBANDS = -7399.61153246
atomic energy EATOM = 38654.75870971
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -233.06111333 eV
energy without entropy = -233.02788808 energy(sigma->0) = -233.04450070
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3816
total energy-change (2. order) :-0.3138069E+03 (-0.3048624E+03)
number of electron 416.0000000 magnetization
augmentation part 416.0000000 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 51,
dipolmoment -15.860865 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7373.440527
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -13.727506 eV
added-field ion interaction -4.987624 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 437.33957913
Ewald energy TEWEN = 82264.44170551
-Hartree energ DENC = -116051.59158533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1463.79661309
PAW double counting = 30924.62434064 -30526.78571837
entropy T*S EENTRO = -0.04404491
eigenvalues EBANDS = -7713.40764632
atomic energy EATOM = 38654.75870971
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -546.86804685 eV
energy without entropy = -546.82400194 energy(sigma->0) = -546.84602439
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4096
total energy-change (2. order) :-0.1021005E+02 (-0.1014435E+02)
number of electron 416.0000000 magnetization
augmentation part 416.0000000 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 51,
dipolmoment -15.860865 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7373.440527
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -13.727506 eV
added-field ion interaction -4.987624 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 437.33957913
Ewald energy TEWEN = 82264.44170551
-Hartree energ DENC = -116051.59158533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1463.79661309
PAW double counting = 30924.62434064 -30526.78571837
entropy T*S EENTRO = -0.04467043
eigenvalues EBANDS = -7723.61707142
atomic energy EATOM = 38654.75870971
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -557.07809747 eV
energy without entropy = -557.03342704 energy(sigma->0) = -557.05576226
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4152
total energy-change (2. order) :-0.2731380E+00 (-0.2727980E+00)
number of electron 416.0000001 magnetization
augmentation part 9.4773795 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 51,
dipolmoment -15.860865 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7373.440527
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -13.727506 eV
added-field ion interaction -4.987624 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11246E+02 rms(broyden)= 0.11246E+02
rms(prec ) = 0.11285E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 437.33957913
Ewald energy TEWEN = 82264.44170551
-Hartree energ DENC = -116051.59158533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1463.79661309
PAW double counting = 30924.62434064 -30526.78571837
entropy T*S EENTRO = -0.04430764
eigenvalues EBANDS = -7723.89057218
atomic energy EATOM = 38654.75870971
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -557.35123544 eV
energy without entropy = -557.30692780 energy(sigma->0) = -557.32908162
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3072
total energy-change (2. order) : 0.1551908E+03 (-0.5782845E+01)
number of electron 416.0000001 magnetization
augmentation part 10.8627822 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 51,
dipolmoment -10.725376 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7373.469783
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -6.277157 eV
added-field ion interaction -2.887350 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47295E+01 rms(broyden)= 0.47295E+01
rms(prec ) = 0.47569E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6613
1.6613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 446.89020262
Ewald energy TEWEN = 82264.44170551
-Hartree energ DENC = -115870.63311184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1458.59169572
PAW double counting = 38732.46393140 -38364.11068776
entropy T*S EENTRO = -0.05861134
eigenvalues EBANDS = -7724.50422219
atomic energy EATOM = 38654.75870971
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.16038816 eV
energy without entropy = -402.10177683 energy(sigma->0) = -402.13108249
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4357
total energy-change (2. order) :-0.1148117E+04 (-0.3160747E+03)
number of electron 416.0000001 magnetization
augmentation part 15.7022649 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 73,
dipolmoment 31.777654 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7741.680822
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -55.103802 eV
added-field ion interaction -50.073805 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81833E+01 rms(broyden)= 0.81833E+01
rms(prec ) = 0.82949E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0462
1.9129 0.1794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 350.87710158
Ewald energy TEWEN = 82264.44170551
-Hartree energ DENC = -115773.85303974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1453.99278902
PAW double counting = 46464.64585574 -46125.80614385
entropy T*S EENTRO = -0.03932893
eigenvalues EBANDS = -8839.29474089
atomic energy EATOM = 38654.75870971
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1550.27709184 eV
energy without entropy = -1550.23776291 energy(sigma->0) = -1550.25742738
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4712
total energy-change (2. order) :-0.9359014E+04 (-0.6515940E+03)
number of electron 416.0000001 magnetization
augmentation part 18.7951921 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 84,
dipolmoment -179.423149 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7576.000944
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1756.688903 eV
added-field ion interaction 4610.901982 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22199E+02 rms(broyden)= 0.22199E+02
rms(prec ) = 0.24301E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7239
1.9079 0.2317 0.0320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3310.26778781
Ewald energy TEWEN = 82264.44170551
-Hartree energ DENC = -115696.53591758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1453.56532314
PAW double counting = 48939.36339160 -48599.63051737
entropy T*S EENTRO = -0.01734498
eigenvalues EBANDS = -21235.50447880
atomic energy EATOM = 38654.75870971
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10909.29134095 eV
energy without entropy = -10909.27399597 energy(sigma->0) = -10909.28266846
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4449
total energy-change (2. order) : 0.5737332E+04 (-0.7003807E+03)
number of electron 416.0000001 magnetization
augmentation part 16.3526493 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 47,
dipolmoment -72.643822 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7441.147405
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -287.962064 eV
added-field ion interaction 788.598356 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16049E+02 rms(broyden)= 0.16049E+02
rms(prec ) = 0.18680E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5534
1.8995 0.2515 0.0314 0.0314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 956.69100129
Ewald energy TEWEN = 82264.44170551
-Hartree energ DENC = -115851.01885280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1455.60885119
PAW double counting = 48706.70000622 -48364.68522921
entropy T*S EENTRO = -0.04320440
eigenvalues EBANDS = -12994.41260161
atomic energy EATOM = 38654.75870971
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5171.95961408 eV
energy without entropy = -5171.91640968 energy(sigma->0) = -5171.93801188
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4358
total energy-change (2. order) : 0.3252890E+04 (-0.4477949E+03)
number of electron 416.0000001 magnetization
augmentation part 24.0281129 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 71,
dipolmoment -45.169248 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7774.461496
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -111.332927 eV
added-field ion interaction 304.370758 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12025E+02 rms(broyden)= 0.12025E+02
rms(prec ) = 0.12995E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4654
1.9275 0.2960 0.0644 0.0271 0.0121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 649.09253957
Ewald energy TEWEN = 82264.44170551
-Hartree energ DENC = -115862.89882723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1455.71115829
PAW double counting = 48748.62815963 -48406.61464594
entropy T*S EENTRO = -0.05869273
eigenvalues EBANDS = -9422.12973441
atomic energy EATOM = 38654.75870971
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1919.06962759 eV
energy without entropy = -1919.01093486 energy(sigma->0) = -1919.04028123
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4756
total energy-change (2. order) :-0.6431458E+04 (-0.1065665E+04)
number of electron 416.0000001 magnetization
augmentation part 26.9384158 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 62,
dipolmoment 217.141487 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7694.385983
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -2572.903666 eV
added-field ion interaction 7280.688387 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38548E+02 rms(broyden)= 0.38548E+02
rms(prec ) = 0.38667E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4050
2.0181 0.2819 0.0748 0.0170 0.0190 0.0190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5163.83943056
Ewald energy TEWEN = 82264.44170551
-Hartree energ DENC = -115803.73932093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1454.14071087
PAW double counting = 48769.61024961 -48429.51518008
entropy T*S EENTRO = -0.01927765
eigenvalues EBANDS = -20424.04496299
atomic energy EATOM = 38654.75870971
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -8350.52793537 eV
energy without entropy = -8350.50865772 energy(sigma->0) = -8350.51829654
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4632
total energy-change (2. order) : 0.4927499E+04 (-0.5667261E+03)
number of electron 416.0000001 magnetization
augmentation part 37.3254593 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 57,
dipolmoment 86.150667 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7460.875380
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -405.000165 eV
added-field ion interaction 1632.067688 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33927E+02 rms(broyden)= 0.33927E+02
rms(prec ) = 0.34150E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3471
2.0088 0.2868 0.0722 0.0194 0.0210 0.0150 0.0069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1683.12223234
Ewald energy TEWEN = 82264.44170551
-Hartree energ DENC = -115795.52037581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1453.92210319
PAW double counting = 49506.35675535 -49166.85811580
entropy T*S EENTRO = -0.00703280
eigenvalues EBANDS = -12023.24512973
atomic energy EATOM = 38654.75870971
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3423.02914804 eV
energy without entropy = -3423.02211523 energy(sigma->0) = -3423.02563163
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4452
total energy-change (2. order) : 0.1403656E+04 (-0.2850533E+03)
number of electron 416.0000001 magnetization
augmentation part 34.0381470 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 55,
dipolmoment 50.684091 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7402.933241
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -140.178441 eV
added-field ion interaction 665.806757 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21647E+02 rms(broyden)= 0.21647E+02
rms(prec ) = 0.21935E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3120
1.9500 0.1925 0.1925 0.0735 0.0247 0.0247 0.0191 0.0191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 981.68302453
Ewald energy TEWEN = 82264.44170551
-Hartree energ DENC = -115778.96318819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1453.77771154
PAW double counting = 49610.07050369 -49270.58938077
entropy T*S EENTRO = -0.02982670
eigenvalues EBANDS = -9934.52238984
atomic energy EATOM = 38654.75870971
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2019.37313051 eV
energy without entropy = -2019.34330381 energy(sigma->0) = -2019.35821716
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4242
total energy-change (2. order) : 0.6645756E+03 (-0.1343837E+03)
number of electron 416.0000001 magnetization
augmentation part 28.9979092 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 54,
dipolmoment 34.721969 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7384.561573
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -65.787986 eV
added-field ion interaction 356.622208 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13342E+02 rms(broyden)= 0.13342E+02
rms(prec ) = 0.13610E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2843
1.9262 0.2132 0.1272 0.1272 0.0730 0.0266 0.0266 0.0192 0.0192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 746.88893096
Ewald energy TEWEN = 82264.44170551
-Hartree energ DENC = -115717.69615666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1452.92474297
PAW double counting = 48339.99462044 -47996.00134085
entropy T*S EENTRO = -0.05011928
eigenvalues EBANDS = -9100.05863359
atomic energy EATOM = 38654.75870971
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1354.79754078 eV
energy without entropy = -1354.74742150 energy(sigma->0) = -1354.77248114
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4286
total energy-change (2. order) : 0.2365046E+03 (-0.1652014E+03)
number of electron 416.0000001 magnetization
augmentation part 25.4827610 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 95,
dipolmoment 19.803895 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7373.790970
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -21.401251 eV
added-field ion interaction 148.553966 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88056E+01 rms(broyden)= 0.88056E+01
rms(prec ) = 0.92008E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3024
2.0564 0.2254 0.2173 0.2173 0.1417 0.0747 0.0265 0.0265 0.0192 0.0192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 583.20742425
Ewald energy TEWEN = 82264.44170551
-Hartree energ DENC = -115716.38857127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1452.79252399
PAW double counting = 47965.46658165 -47618.03944047
entropy T*S EENTRO = -0.01786311
eigenvalues EBANDS = -8704.51405637
atomic energy EATOM = 38654.75870971
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1118.29298611 eV
energy without entropy = -1118.27512300 energy(sigma->0) = -1118.28405455
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3645
total energy-change (2. order) :-0.7823784E+02 (-0.2504248E+02)
number of electron 416.0000001 magnetization
augmentation part 26.1301141 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 95,
dipolmoment 20.488762 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7373.486259
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -22.907059 eV
added-field ion interaction 152.888981 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94644E+01 rms(broyden)= 0.94644E+01
rms(prec ) = 0.99008E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3130
2.0589 0.2695 0.2695 0.2202 0.2297 0.2297 0.0739 0.0265 0.0265 0.0192
0.0192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 586.03663133
Ewald energy TEWEN = 82264.44170551
-Hartree energ DENC = -115702.69449342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1452.00698320
PAW double counting = 49196.98850115 -48852.74803367
entropy T*S EENTRO = -0.04288623
eigenvalues EBANDS = -8795.27793973
atomic energy EATOM = 38654.75870971
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1196.53082215 eV
energy without entropy = -1196.48793592 energy(sigma->0) = -1196.50937903
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4490
total energy-change (2. order) :-0.2124760E+04 (-0.3929845E+03)
number of electron 416.0000001 magnetization
augmentation part 23.8931258 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 74,
dipolmoment 66.401384 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7728.717459
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -240.598089 eV
added-field ion interaction 108.433810 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14937E+02 rms(broyden)= 0.14937E+02
rms(prec ) = 0.15206E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3140
2.1146 0.2918 0.2918 0.2453 0.2453 0.2072 0.2072 0.0739 0.0265 0.0265
0.0192 0.0192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 323.89043030
Ewald energy TEWEN = 82264.44170551
-Hartree energ DENC = -115719.00834322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1452.84794107
PAW double counting = 49106.30559424 -48760.62087029
entropy T*S EENTRO = -0.01993450
eigenvalues EBANDS = -10643.88578314
atomic energy EATOM = 38654.75870971
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3321.29055032 eV
energy without entropy = -3321.27061581 energy(sigma->0) = -3321.28058306
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4744
total energy-change (2. order) :-0.7995475E+04 (-0.1125874E+04)
number of electron 416.0000001 magnetization
augmentation part 30.0121940 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 63,
dipolmoment 251.182775 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7748.952308
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -3442.846157 eV
added-field ion interaction 9157.581776 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48460E+02 rms(broyden)= 0.48460E+02
rms(prec ) = 0.48600E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2906
1.9886 0.3421 0.3421 0.2190 0.2190 0.1830 0.1830 0.1356 0.0737 0.0265
0.0265 0.0192 0.0192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6170.79032794
Ewald energy TEWEN = 82264.44170551
-Hartree energ DENC = -115696.68387240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1451.62018173
PAW double counting = 49518.27508669 -49174.27339128
entropy T*S EENTRO = -0.01254122
eigenvalues EBANDS = -24505.68193811
atomic energy EATOM = 38654.75870971
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11316.76573143 eV
energy without entropy = -11316.75319021 energy(sigma->0) = -11316.75946082
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4633
total energy-change (2. order) : 0.6523518E+04 (-0.5961399E+03)
number of electron 416.0000001 magnetization
augmentation part 40.9109817 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 58,
dipolmoment 106.769863 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7500.451969
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -622.064299 eV
added-field ion interaction 2333.673607 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49367E+02 rms(broyden)= 0.49367E+02
rms(prec ) = 0.49559E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2903
2.0215 0.3808 0.3808 0.2693 0.2221 0.2221 0.1595 0.1595 0.0739 0.0840
0.0265 0.0265 0.0192 0.0192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2167.66401600
Ewald energy TEWEN = 82264.44170551
-Hartree energ DENC = -115728.87780831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1452.14050216
PAW double counting = 49078.39512656 -48731.91811497
entropy T*S EENTRO = -0.01830727
eigenvalues EBANDS = -13949.83391344
atomic energy EATOM = 38654.75870971
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4793.24808404 eV
energy without entropy = -4793.22977677 energy(sigma->0) = -4793.23893041
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4677
total energy-change (2. order) :-0.2729674E+04 (-0.3013007E+03)
number of electron 416.0000001 magnetization
augmentation part 20.1047625 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 76,
dipolmoment 133.042506 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7715.695623
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -965.870142 eV
added-field ion interaction 1020.979602 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19739E+02 rms(broyden)= 0.19739E+02
rms(prec ) = 0.20128E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2718
1.9878 0.3859 0.3859 0.2699 0.2203 0.2203 0.1580 0.1580 0.0903 0.0739
0.0265 0.0265 0.0192 0.0192 0.0345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 511.16416879
Ewald energy TEWEN = 82264.44170551
-Hartree energ DENC = -115731.65919445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1451.98998707
PAW double counting = 49288.72504074 -48941.15111814
entropy T*S EENTRO = -0.00124855
eigenvalues EBANDS = -15021.19063239
atomic energy EATOM = 38654.75870971
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7522.92258172 eV
energy without entropy = -7522.92133317 energy(sigma->0) = -7522.92195744
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4726
total energy-change (2. order) :-0.1759029E+04 (-0.5781292E+03)
number of electron 416.0000001 magnetization
augmentation part 26.1210042 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 85,
dipolmoment -154.710705 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7547.501553
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1306.106642 eV
added-field ion interaction 3515.434556 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57516E+02 rms(broyden)= 0.57516E+02
rms(prec ) = 0.58311E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2450
1.5780 0.4159 0.4159 0.3441 0.1697 0.1697 0.1822 0.1822 0.1383 0.1383
0.0738 0.0265 0.0265 0.0192 0.0192 0.0208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2665.38262282
Ewald energy TEWEN = 82264.44170551
-Hartree energ DENC = -115729.70661742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1451.89811965
PAW double counting = 49439.00346655 -49091.50537913
entropy T*S EENTRO = -0.00131142
eigenvalues EBANDS = -18936.22324721
atomic energy EATOM = 38654.75870971
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9281.95193093 eV
energy without entropy = -9281.95061951 energy(sigma->0) = -9281.95127522
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4705
total energy-change (2. order) : 0.4161262E+04 (-0.5419615E+03)
number of electron 416.0000001 magnetization
augmentation part 32.9693423 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 111,
dipolmoment -125.645021 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7811.116409
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -861.446821 eV
added-field ion interaction 1616.755087 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54143E+02 rms(broyden)= 0.54143E+02
rms(prec ) = 0.54366E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2318
1.4953 0.3685 0.3685 0.3754 0.2277 0.2277 0.1747 0.1346 0.1346 0.1216
0.1216 0.0738 0.0265 0.0265 0.0192 0.0192 0.0254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1211.36297478
Ewald energy TEWEN = 82264.44170551
-Hartree energ DENC = -115723.21300954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1452.79736037
PAW double counting = 46543.15589864 -46189.75177846
entropy T*S EENTRO = -0.08229742
eigenvalues EBANDS = -13334.15938160
atomic energy EATOM = 38654.75870971
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5120.68981800 eV
energy without entropy = -5120.60752058 energy(sigma->0) = -5120.64866929
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4760
total energy-change (2. order) :-0.6612680E+04 (-0.1241460E+04)
number of electron 416.0000001 magnetization
augmentation part 22.9180166 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 124,
dipolmoment -227.213996 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7641.239281
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -2817.137643 eV
added-field ion interaction 7188.242710 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63168E+02 rms(broyden)= 0.63168E+02
rms(prec ) = 0.63442E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2196
1.5022 0.3825 0.3689 0.3689 0.2358 0.2358 0.1645 0.1198 0.1198 0.1214
0.1214 0.0738 0.0192 0.0192 0.0265 0.0265 0.0294 0.0175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4827.15977555
Ewald energy TEWEN = 82264.44170551
-Hartree energ DENC = -115731.44525850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1453.19482769
PAW double counting = 45485.74124542 -45127.96593508
entropy T*S EENTRO = -0.01200408
eigenvalues EBANDS = -23559.24262606
atomic energy EATOM = 38654.75870971
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11733.36955983 eV
energy without entropy = -11733.35755575 energy(sigma->0) = -11733.36355779
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4729
total energy-change (2. order) : 0.1521834E+04 (-0.4114157E+03)
number of electron 416.0000001 magnetization
augmentation part 27.5733509 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 109,
dipolmoment -207.218581 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7851.662310
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -2343.124135 eV
added-field ion interaction 3903.143730 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80113E+02 rms(broyden)= 0.80113E+02
rms(prec ) = 0.80591E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2106
1.5237 0.3845 0.3625 0.3625 0.2398 0.2398 0.1526 0.1190 0.1190 0.0738
0.1006 0.0976 0.0976 0.0192 0.0192 0.0265 0.0265 0.0237 0.0124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2016.07430411
Ewald energy TEWEN = 82264.44170551
-Hartree energ DENC = -115726.75087698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1452.94412901
PAW double counting = 45365.07809573 -45005.37577290
entropy T*S EENTRO = -0.00999382
eigenvalues EBANDS = -19232.69541880
atomic energy EATOM = 38654.75870971
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10211.53511843 eV
energy without entropy = -10211.52512461 energy(sigma->0) = -10211.53012152
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4736
total energy-change (2. order) :-0.8149404E+04 (-0.5394783E+03)
number of electron 416.0000001 magnetization
augmentation part 20.2078855 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 81,
dipolmoment -252.754126 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7678.402553
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -3486.056460 eV
added-field ion interaction 8746.886168 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55441E+02 rms(broyden)= 0.55441E+02
rms(prec ) = 0.56516E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2101
1.5045 0.4893 0.3557 0.3557 0.1929 0.1663 0.1663 0.1764 0.1306 0.1306
0.1139 0.1139 0.1133 0.0738 0.0265 0.0265 0.0192 0.0192 0.0244 0.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5716.88441730
Ewald energy TEWEN = 82264.44170551
-Hartree energ DENC = -115725.56510816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1452.94519292
PAW double counting = 45576.33035921 -45216.80289769
entropy T*S EENTRO = -0.05276161
eigenvalues EBANDS = -31083.87826372
atomic energy EATOM = 38654.75870971
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -18360.93864652 eV
energy without entropy = -18360.88588492 energy(sigma->0) = -18360.91226572
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4748
total energy-change (2. order) : 0.8125661E+04 (-0.3252337E+03)
number of electron 416.0000001 magnetization
augmentation part 25.8525078 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 109,
dipolmoment -207.466179 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7851.519119
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -2348.726913 eV
added-field ion interaction 3907.891438 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82650E+02 rms(broyden)= 0.82650E+02
rms(prec ) = 0.83124E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1965
0.9754 0.6699 0.2943 0.2943 0.2789 0.2789 0.2142 0.2106 0.2106 0.1249
0.1249 0.1075 0.1075 0.0738 0.0265 0.0265 0.0192 0.0192 0.0420 0.0243
0.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2015.21923357
Ewald energy TEWEN = 82264.44170551
-Hartree energ DENC = -115729.50196418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1452.72767438
PAW double counting = 45599.39816013 -45242.30757356
entropy T*S EENTRO = -0.04132938
eigenvalues EBANDS = -19249.97179422
atomic energy EATOM = 38654.75870971
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10235.27717804 eV
energy without entropy = -10235.23584866 energy(sigma->0) = -10235.25651335
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4740
total energy-change (2. order) :-0.8352452E+04 (-0.3647032E+03)
number of electron 416.0000001 magnetization
augmentation part 18.5465652 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 81,
dipolmoment -252.694991 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7677.638693
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -3484.425439 eV
added-field ion interaction 8744.809608 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60717E+02 rms(broyden)= 0.60717E+02
rms(prec ) = 0.61773E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1984
1.1441 0.6352 0.2636 0.2636 0.2602 0.2602 0.2335 0.2335 0.2019 0.1647
0.1228 0.1228 0.1103 0.1103 0.0738 0.0265 0.0265 0.0192 0.0192 0.0457
0.0243 0.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5716.43887802
Ewald energy TEWEN = 82264.44170551
-Hartree energ DENC = -115754.26185831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1454.60527760
PAW double counting = 43790.05642260 -43426.21210094
entropy T*S EENTRO = -0.05465883
eigenvalues EBANDS = -31287.50130196
atomic energy EATOM = 38654.75870971
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -18587.72892660 eV
energy without entropy = -18587.67426777 energy(sigma->0) = -18587.70159718
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4732
total energy-change (2. order) : 0.3964007E+03 (-0.5993988E+03)
number of electron 416.0000001 magnetization
augmentation part 19.1324188 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 67,
dipolmoment -206.679119 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7851.557076
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -2330.940103 eV
added-field ion interaction 3892.799534 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45378E+02 rms(broyden)= 0.45378E+02
rms(prec ) = 0.47294E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1903
1.1485 0.6366 0.2644 0.2644 0.2575 0.2575 0.2323 0.2323 0.2024 0.1596
0.1229 0.1229 0.1107 0.1107 0.0738 0.0265 0.0265 0.0192 0.0192 0.0458
0.0243 0.0164 0.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2017.91414017
Ewald energy TEWEN = 82264.44170551
-Hartree energ DENC = -115739.91646113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1453.85762265
PAW double counting = 43885.77109133 -43522.76242279
entropy T*S EENTRO = -0.00041367
eigenvalues EBANDS = -27205.39220859
atomic energy EATOM = 38654.75870971
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -18191.32823681 eV
energy without entropy = -18191.32782314 energy(sigma->0) = -18191.32802997
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4736
total energy-change (2. order) : 0.1468877E+05 (-0.1370796E+04)
number of electron 416.0000001 magnetization
augmentation part 40.6280311 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 59,
dipolmoment 129.450876 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7546.720525
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -914.424590 eV
added-field ion interaction 3207.033941 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11243E+03 rms(broyden)= 0.11243E+03
rms(prec ) = 0.11249E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1853
0.8569 0.8569 0.2620 0.2620 0.2521 0.2521 0.2484 0.2484 0.1797 0.1797
0.1280 0.1280 0.1116 0.1116 0.0738 0.0886 0.0265 0.0265 0.0192 0.0192
0.0449 0.0442 0.0243 0.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2748.66405927
Ewald energy TEWEN = 82264.44170551
-Hartree energ DENC = -115741.37397732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1453.96745873
PAW double counting = 43501.23364020 -43138.60884983
entropy T*S EENTRO = -0.00364652
eigenvalues EBANDS = -13245.63767408
atomic energy EATOM = 38654.75870971
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3502.55857433 eV
energy without entropy = -3502.55492781 energy(sigma->0) = -3502.55675107
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4644
total energy-change (2. order) : 0.5855131E+03 (-0.6079363E+03)
number of electron 416.0000001 magnetization
augmentation part 30.2237203 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 98,
dipolmoment 64.941761 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7430.207019
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -230.136781 eV
added-field ion interaction 1043.572912 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41964E+02 rms(broyden)= 0.41964E+02
rms(prec ) = 0.42101E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1767
0.8409 0.8409 0.2636 0.2636 0.2529 0.2529 0.2494 0.2494 0.1891 0.1891
0.1119 0.1119 0.0874 0.0874 0.0738 0.0738 0.0265 0.0265 0.0192 0.0192
0.0546 0.0602 0.0468 0.0243 0.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1269.49084012
Ewald energy TEWEN = 82264.44170551
-Hartree energ DENC = -115730.84528616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1453.57980950
PAW double counting = 44242.58326583 -43881.32601759
entropy T*S EENTRO = -0.03052635
eigenvalues EBANDS = -11189.69795022
atomic energy EATOM = 38654.75870971
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2917.04544964 eV
energy without entropy = -2917.01492329 energy(sigma->0) = -2917.03018646
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4609
total energy-change (2. order) :-0.2826153E+04 (-0.3625161E+03)
number of electron 416.0000001 magnetization
augmentation part 17.3169949 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 117,
dipolmoment 102.467835 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7718.130749
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -572.945121 eV
added-field ion interaction 478.443664 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29947E+02 rms(broyden)= 0.29947E+02
rms(prec ) = 0.30448E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1793
0.8538 0.8538 0.2511 0.2511 0.2613 0.2613 0.2543 0.2543 0.1672 0.1798
0.1653 0.1209 0.1209 0.1090 0.1090 0.0738 0.1128 0.0192 0.0192 0.0265
0.0265 0.0452 0.0488 0.0488 0.0243 0.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 361.55325113
Ewald energy TEWEN = 82264.44170551
-Hartree energ DENC = -115770.43256287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1455.64999501
PAW double counting = 41761.80462015 -41405.31113083
entropy T*S EENTRO = -0.03325690
eigenvalues EBANDS = -13065.62949613
atomic energy EATOM = 38654.75870971
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5743.19816522 eV
energy without entropy = -5743.16490832 energy(sigma->0) = -5743.18153677
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4746
total energy-change (2. order) :-0.5593606E+04 (-0.3392263E+03)
number of electron 416.0000001 magnetization
augmentation part 21.8546130 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 84,
dipolmoment -181.174456 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7574.249459
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1791.149513 eV
added-field ion interaction 4656.846483 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82361E+02 rms(broyden)= 0.82361E+02
rms(prec ) = 0.82914E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1799
0.8430 0.8430 0.2618 0.2618 0.2553 0.2553 0.2495 0.2495 0.2113 0.1795
0.1795 0.1658 0.1658 0.1098 0.1098 0.0738 0.0754 0.0754 0.0192 0.0192
0.0265 0.0265 0.0642 0.0642 0.0451 0.0243 0.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3321.75167846
Ewald energy TEWEN = 82264.44170551
-Hartree energ DENC = -115780.73447798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1455.29818658
PAW double counting = 40915.33497115 -40557.63584732
entropy T*S EENTRO = -0.00241039
eigenvalues EBANDS = -21610.01648716
atomic energy EATOM = 38654.75870971
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11336.80397144 eV
energy without entropy = -11336.80156104 energy(sigma->0) = -11336.80276624
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4732
total energy-change (2. order) : 0.4858077E+04 (-0.5498884E+03)
number of electron 416.0000001 magnetization
augmentation part 25.3035679 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 110,
dipolmoment -163.311014 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7829.757914
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1455.354731 eV
added-field ion interaction 2588.602663 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95707E+02 rms(broyden)= 0.95707E+02
rms(prec ) = 0.96089E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1895
0.9794 0.6181 0.2828 0.2828 0.3008 0.3008 0.2246 0.2246 0.2567 0.2482
0.2482 0.1819 0.1626 0.1626 0.1100 0.1100 0.1279 0.1279 0.0738 0.0192
0.0192 0.0265 0.0265 0.0451 0.0588 0.0588 0.0243 0.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1589.30264074
Ewald energy TEWEN = 82264.44170551
-Hartree energ DENC = -115812.58917077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1456.12579938
PAW double counting = 39842.39182057 -39481.09796992
entropy T*S EENTRO = -0.02378466
eigenvalues EBANDS = -14992.03718913
atomic energy EATOM = 38654.75870971
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6478.72743857 eV
energy without entropy = -6478.70365390 energy(sigma->0) = -6478.71554624
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4744
total energy-change (2. order) :-0.1175169E+05 (-0.6595956E+03)
number of electron 416.0000001 magnetization
augmentation part 18.2858648 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 81,
dipolmoment -253.153422 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7676.288833
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -3497.079569 eV
added-field ion interaction 8760.907664 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82173E+02 rms(broyden)= 0.82173E+02
rms(prec ) = 0.82963E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2056
1.0094 0.6470 0.4377 0.4377 0.3417 0.3417 0.2801 0.2215 0.2215 0.2471
0.2358 0.2358 0.2035 0.2035 0.1100 0.1100 0.1265 0.1265 0.0738 0.0192
0.0192 0.0265 0.0265 0.0451 0.0587 0.0587 0.0703 0.0243 0.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5719.88280346
Ewald energy TEWEN = 82264.44170551
-Hartree energ DENC = -115828.07749387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1456.33478753
PAW double counting = 39572.81550223 -39209.45227491
entropy T*S EENTRO = -0.06099764
eigenvalues EBANDS = -30861.05726778
atomic energy EATOM = 38654.75870971
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -18230.41452576 eV
energy without entropy = -18230.35352812 energy(sigma->0) = -18230.38402694
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4706
total energy-change (2. order) : 0.1296930E+05 (-0.2720348E+03)
number of electron 416.0000001 magnetization
augmentation part 19.2553066 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 87,
dipolmoment -115.344800 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7488.766294
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -725.995528 eV
added-field ion interaction 1938.004854 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59356E+02 rms(broyden)= 0.59356E+02
rms(prec ) = 0.60033E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1966
1.0357 0.4397 0.4760 0.4760 0.3064 0.3227 0.3227 0.2202 0.2202 0.2490
0.2108 0.2108 0.2006 0.2006 0.1283 0.1283 0.1100 0.1100 0.0738 0.0994
0.0265 0.0265 0.0192 0.0192 0.0753 0.0587 0.0587 0.0451 0.0243 0.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1668.06403410
Ewald energy TEWEN = 82264.44170551
-Hartree energ DENC = -115833.33755124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1456.51188800
PAW double counting = 39319.58032921 -38956.40573944
entropy T*S EENTRO = -0.00435948
eigenvalues EBANDS = -13834.72563576
atomic energy EATOM = 38654.75870971
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5261.11661938 eV
energy without entropy = -5261.11225990 energy(sigma->0) = -5261.11443964
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4524
total energy-change (2. order) : 0.4056347E+04 (-0.2317528E+03)
number of electron 416.0000001 magnetization
augmentation part 20.4007072 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 90,
dipolmoment -57.554532 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7418.205092
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -180.757765 eV
added-field ion interaction 456.557385 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18131E+02 rms(broyden)= 0.18131E+02
rms(prec ) = 0.18667E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2191
1.1308 0.5804 0.5804 0.4436 0.4436 0.3693 0.2697 0.2943 0.2943 0.2973
0.2209 0.2209 0.2112 0.2112 0.1553 0.1553 0.1100 0.1100 0.1234 0.1234
0.0738 0.0912 0.0192 0.0192 0.0265 0.0265 0.0451 0.0587 0.0587 0.0243
0.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 731.85432877
Ewald energy TEWEN = 82264.44170551
-Hartree energ DENC = -115751.44740640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1455.21580108
PAW double counting = 38739.49986680 -38360.67066107
entropy T*S EENTRO = -0.02990304
eigenvalues EBANDS = -8938.39189754
atomic energy EATOM = 38654.75870971
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1204.76945616 eV
energy without entropy = -1204.73955312 energy(sigma->0) = -1204.75450464
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4362
total energy-change (2. order) : 0.1103716E+04 (-0.1423614E+03)
number of electron 416.0000001 magnetization
augmentation part 18.6338040 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 92,
dipolmoment -25.029190 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7384.282752
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -34.184680 eV
added-field ion interaction 54.507733 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12980E+02 rms(broyden)= 0.12980E+02
rms(prec ) = 0.13043E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2325
1.2926 0.6752 0.6752 0.5123 0.5123 0.2704 0.3264 0.3264 0.2777 0.2777
0.2212 0.2212 0.2291 0.2053 0.2053 0.1525 0.1525 0.1100 0.1100 0.1230
0.1230 0.0738 0.0192 0.0192 0.0265 0.0265 0.0451 0.0863 0.0587 0.0587
0.0243 0.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 476.37776256
Ewald energy TEWEN = 82264.44170551
-Hartree energ DENC = -115714.88164805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1453.40987264
PAW double counting = 38320.23313125 -37944.75474749
entropy T*S EENTRO = -0.08174971
eigenvalues EBANDS = -7610.55605010
atomic energy EATOM = 38654.75870971
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.05301368 eV
energy without entropy = -100.97126397 energy(sigma->0) = -101.01213882
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4230
total energy-change (2. order) : 0.6475380E+01 (-0.1295394E+03)
number of electron 416.0000001 magnetization
augmentation part 17.4287923 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 93,
dipolmoment -10.101075 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7374.109262
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -5.567666 eV
added-field ion interaction -2.632028 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64010E+01 rms(broyden)= 0.64010E+01
rms(prec ) = 0.64927E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2630
1.2033 1.2033 0.7284 0.7284 0.5155 0.5155 0.3261 0.3261 0.2705 0.2684
0.2684 0.2213 0.2213 0.2451 0.2049 0.2049 0.1603 0.1603 0.1100 0.1100
0.1233 0.1233 0.0738 0.0192 0.0192 0.0265 0.0265 0.0872 0.0451 0.0587
0.0587 0.0243 0.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 447.85501537
Ewald energy TEWEN = 82264.44170551
-Hartree energ DENC = -115652.02946182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1451.92527529
PAW double counting = 39475.94854497 -39099.76314296
entropy T*S EENTRO = -0.03355461
eigenvalues EBANDS = -7637.68072530
atomic energy EATOM = 38654.75870971
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.57763382 eV
energy without entropy = -94.54407921 energy(sigma->0) = -94.56085652
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4252
total energy-change (2. order) :-0.7687352E+02 (-0.5527434E+02)
number of electron 416.0000001 magnetization
augmentation part 14.4025337 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 93,
dipolmoment -10.692821 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7374.460532
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -6.239108 eV
added-field ion interaction -2.874036 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51327E+01 rms(broyden)= 0.51327E+01
rms(prec ) = 0.51643E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2905
1.4654 1.4654 0.7877 0.7877 0.5163 0.5163 0.5391 0.3323 0.3323 0.2705
0.2712 0.2712 0.2213 0.2213 0.2433 0.2046 0.2046 0.1598 0.1598 0.1100
0.1100 0.0738 0.1233 0.1233 0.0192 0.0192 0.0265 0.0265 0.0872 0.0451
0.0587 0.0587 0.0243 0.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 446.94156502
Ewald energy TEWEN = 82264.44170551
-Hartree energ DENC = -115658.63682010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1452.35649956
PAW double counting = 39911.69337147 -39533.87628054
entropy T*S EENTRO = -0.02945115
eigenvalues EBANDS = -7709.10045380
atomic energy EATOM = 38654.75870971
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.45115432 eV
energy without entropy = -171.42170316 energy(sigma->0) = -171.43642874
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4085
total energy-change (2. order) :-0.1367013E+03 (-0.6112433E+02)
number of electron 416.0000001 magnetization
augmentation part 17.5720303 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 94,
dipolmoment 3.725603 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7371.213848
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.757410 eV
added-field ion interaction 24.902755 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40606E+01 rms(broyden)= 0.40606E+01
rms(prec ) = 0.41845E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2959
1.5944 1.5944 0.7754 0.7754 0.5236 0.5236 0.5361 0.3366 0.3366 0.2705
0.2712 0.2712 0.2213 0.2213 0.2336 0.2336 0.2045 0.2045 0.1600 0.1600
0.1100 0.1100 0.1233 0.1233 0.0738 0.0192 0.0192 0.0265 0.0265 0.0451
0.0872 0.0587 0.0587 0.0243 0.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 480.20005367
Ewald energy TEWEN = 82264.44170551
-Hartree energ DENC = -115635.09757390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1451.55405396
PAW double counting = 41898.28194509 -41527.36252983
entropy T*S EENTRO = -0.02634607
eigenvalues EBANDS = -7894.90247186
atomic energy EATOM = 38654.75870971
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -308.15245372 eV
energy without entropy = -308.12610765 energy(sigma->0) = -308.13928068
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4121
total energy-change (2. order) :-0.2163056E+01 (-0.9957161E+01)
number of electron 416.0000001 magnetization
augmentation part 16.4568138 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 94,
dipolmoment 3.238820 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7371.507919
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.572416 eV
added-field ion interaction 23.262612 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40867E+01 rms(broyden)= 0.40867E+01
rms(prec ) = 0.41614E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3161
1.8985 1.3986 0.7971 0.7971 0.5265 0.5265 0.5499 0.5499 0.5371 0.3313
0.3313 0.2705 0.2706 0.2706 0.2213 0.2213 0.2448 0.2047 0.2047 0.1599
0.1599 0.1100 0.1100 0.0738 0.1233 0.1233 0.0192 0.0192 0.0265 0.0265
0.0872 0.0451 0.0587 0.0587 0.0243 0.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 478.74490557
Ewald energy TEWEN = 82264.44170551
-Hartree energ DENC = -115650.27989211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1452.09452599
PAW double counting = 41480.87844615 -41108.52233273
entropy T*S EENTRO = -0.03251907
eigenvalues EBANDS = -7882.39905907
atomic energy EATOM = 38654.75870971
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -310.31551005 eV
energy without entropy = -310.28299098 energy(sigma->0) = -310.29925051
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4175
total energy-change (2. order) :-0.3700445E+01 (-0.5929089E+01)
number of electron 416.0000001 magnetization
augmentation part 16.3096216 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 94,
dipolmoment 3.053877 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7371.794991
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.508910 eV
added-field ion interaction 22.639475 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37523E+01 rms(broyden)= 0.37523E+01
rms(prec ) = 0.38259E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3451
1.7293 1.7293 0.8929 0.8929 0.8301 0.8301 0.5313 0.5313 0.5438 0.4557
0.3330 0.3330 0.2705 0.2707 0.2707 0.2213 0.2213 0.2454 0.2047 0.2047
0.1599 0.1599 0.1100 0.1100 0.1233 0.1233 0.0738 0.0192 0.0192 0.0265
0.0265 0.0872 0.0451 0.0587 0.0587 0.0243 0.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 478.18527354
Ewald energy TEWEN = 82264.44170551
-Hartree energ DENC = -115640.20423016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1451.90246058
PAW double counting = 41824.75627947 -41453.56761441
entropy T*S EENTRO = -0.04792836
eigenvalues EBANDS = -7894.24061123
atomic energy EATOM = 38654.75870971
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -314.01595533 eV
energy without entropy = -313.96802697 energy(sigma->0) = -313.99199115
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4397
total energy-change (2. order) :-0.1220311E+04 (-0.2724668E+03)
number of electron 416.0000001 magnetization
augmentation part 14.7565129 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 73,
dipolmoment 33.662221 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7741.098901
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -61.833444 eV
added-field ion interaction -52.736316 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13068E+02 rms(broyden)= 0.13068E+02
rms(prec ) = 0.13121E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3504
1.9784 1.6119 0.8802 0.8802 0.8328 0.8328 0.7708 0.5335 0.5335 0.3967
0.2705 0.3315 0.3315 0.2707 0.2707 0.2213 0.2213 0.2659 0.2428 0.2047
0.2047 0.1599 0.1599 0.1100 0.1100 0.1233 0.1233 0.0738 0.0192 0.0192
0.0265 0.0265 0.0451 0.0872 0.0587 0.0587 0.0243 0.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 341.48494843
Ewald energy TEWEN = 82264.44170551
-Hartree energ DENC = -115630.52150716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1451.75694650
PAW double counting = 41801.04754382 -41429.88760447
entropy T*S EENTRO = -0.02613314
eigenvalues EBANDS = -8987.38150071
atomic energy EATOM = 38654.75870971
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1534.32689149 eV
energy without entropy = -1534.30075835 energy(sigma->0) = -1534.31382492
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4742
total energy-change (2. order) :-0.8194621E+04 (-0.6914492E+03)
number of electron 416.0000001 magnetization
augmentation part 26.6930582 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 62,
dipolmoment 217.900657 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7697.868968
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -2590.925880 eV
added-field ion interaction 7305.720577 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55862E+02 rms(broyden)= 0.55862E+02
rms(prec ) = 0.55907E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3409
2.0658 1.4743 0.8321 0.8321 0.8927 0.8927 0.7732 0.5336 0.5336 0.4017
0.2705 0.3316 0.3316 0.2707 0.2707 0.2213 0.2213 0.2522 0.2381 0.2047
0.2047 0.1599 0.1599 0.1100 0.1100 0.1233 0.1233 0.0738 0.0192 0.0192
0.0265 0.0265 0.0451 0.0872 0.0587 0.0587 0.0243 0.0161 0.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5170.84940636
Ewald energy TEWEN = 82264.44170551
-Hartree energ DENC = -115611.19764180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1451.65026284
PAW double counting = 41739.05981830 -41367.99082645
entropy T*S EENTRO = -0.01443952
eigenvalues EBANDS = -22030.50516608
atomic energy EATOM = 38654.75870971
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9728.94817114 eV
energy without entropy = -9728.93373162 energy(sigma->0) = -9728.94095138
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4717
total energy-change (2. order) : 0.6295388E+04 (-0.4049760E+03)
number of electron 416.0000001 magnetization
augmentation part 33.7730722 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 57,
dipolmoment 83.462278 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7463.622954
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -380.117947 eV
added-field ion interaction 1583.216350 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43061E+02 rms(broyden)= 0.43061E+02
rms(prec ) = 0.43160E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3345
2.0317 1.5189 0.8976 0.8976 0.8321 0.8321 0.7717 0.5335 0.5335 0.4072
0.2705 0.3317 0.3317 0.2707 0.2707 0.2213 0.2213 0.2486 0.2305 0.2047
0.2047 0.1599 0.1599 0.1100 0.1100 0.0738 0.1233 0.1233 0.0192 0.0192
0.0265 0.0265 0.0872 0.0451 0.0587 0.0587 0.0400 0.0243 0.0504 0.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1659.15311103
Ewald energy TEWEN = 82264.44170551
-Hartree energ DENC = -115600.40094178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1451.03905528
PAW double counting = 41914.20882678 -41544.04436167
entropy T*S EENTRO = -0.01668028
eigenvalues EBANDS = -12232.69910485
atomic energy EATOM = 38654.75870971
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3433.55968026 eV
energy without entropy = -3433.54299998 energy(sigma->0) = -3433.55134012
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4477
total energy-change (2. order) : 0.2367369E+04 (-0.1481163E+03)
number of electron 416.0000001 magnetization
augmentation part 22.3292749 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 54,
dipolmoment 31.525784 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7385.449593
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -54.233759 eV
added-field ion interaction 326.929334 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15456E+02 rms(broyden)= 0.15456E+02
rms(prec ) = 0.15539E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3340
1.9691 1.5050 0.9225 0.9225 0.8303 0.8303 0.7545 0.5327 0.5327 0.4277
0.2705 0.3321 0.3321 0.2707 0.2707 0.2213 0.2213 0.2457 0.2047 0.2047
0.1686 0.1686 0.1100 0.1100 0.0738 0.1233 0.1233 0.1599 0.1599 0.1641
0.1641 0.0192 0.0192 0.0265 0.0265 0.0451 0.0872 0.0587 0.0587 0.0243
0.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 728.75028387
Ewald energy TEWEN = 82264.44170551
-Hartree energ DENC = -115581.99283144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1451.00719993
PAW double counting = 40886.80388333 -40514.51523837
entropy T*S EENTRO = -0.03438326
eigenvalues EBANDS = -8955.40996519
atomic energy EATOM = 38654.75870971
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1066.19063590 eV
energy without entropy = -1066.15625264 energy(sigma->0) = -1066.17344427
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4524
total energy-change (2. order) :-0.2151675E+04 (-0.2358061E+03)
number of electron 416.0000001 magnetization
augmentation part 18.8510554 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 74,
dipolmoment 70.122370 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7726.599186
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -268.318784 eV
added-field ion interaction 114.192328 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18720E+02 rms(broyden)= 0.18720E+02
rms(prec ) = 0.18790E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3305
1.9917 1.4606 0.9289 0.9289 0.8297 0.8297 0.7650 0.5324 0.5324 0.4249
0.2705 0.3322 0.3322 0.2707 0.2707 0.2213 0.2213 0.2214 0.2214 0.2459
0.2047 0.2047 0.1100 0.1100 0.0738 0.1599 0.1599 0.1762 0.1233 0.1233
0.0192 0.0192 0.0451 0.0265 0.0265 0.0872 0.1186 0.1186 0.0587 0.0587
0.0243 0.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 301.92825320
Ewald energy TEWEN = 82264.44170551
-Hartree energ DENC = -115567.39068328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1451.15475642
PAW double counting = 40458.57463928 -40088.31503976
entropy T*S EENTRO = -0.02959562
eigenvalues EBANDS = -10692.98819769
atomic energy EATOM = 38654.75870971
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3217.86545221 eV
energy without entropy = -3217.83585659 energy(sigma->0) = -3217.85065440
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4744
total energy-change (2. order) :-0.8157420E+04 (-0.8877805E+03)
number of electron 416.0000001 magnetization
augmentation part 23.7005550 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 63,
dipolmoment 252.202912 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7753.094008
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -3470.868039 eV
added-field ion interaction 9194.238861 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60468E+02 rms(broyden)= 0.60468E+02
rms(prec ) = 0.60517E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3291
1.9245 1.4983 0.9340 0.9340 0.8293 0.8293 0.7621 0.5325 0.5325 0.4247
0.2705 0.3320 0.3320 0.2213 0.2213 0.2611 0.2611 0.2707 0.2707 0.2458
0.1100 0.1100 0.2047 0.2047 0.1806 0.1806 0.1599 0.1599 0.0738 0.1233
0.1233 0.0451 0.0192 0.0192 0.0265 0.0265 0.1317 0.1317 0.0872 0.0587
0.0587 0.0243 0.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6179.42553144
Ewald energy TEWEN = 82264.44170551
-Hartree energ DENC = -115551.13622250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1450.80168448
PAW double counting = 40103.23343556 -39732.52851932
entropy T*S EENTRO = -0.01829605
eigenvalues EBANDS = -24744.26360002
atomic energy EATOM = 38654.75870971
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11375.28557118 eV
energy without entropy = -11375.26727513 energy(sigma->0) = -11375.27642315
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4736
total energy-change (2. order) : 0.7492619E+03 (-0.4782758E+03)
number of electron 416.0000001 magnetization
augmentation part 17.4192603 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 78,
dipolmoment 193.954136 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7722.253977
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -2052.749713 eV
added-field ion interaction 2645.943872 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44189E+02 rms(broyden)= 0.44189E+02
rms(prec ) = 0.44361E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3251
1.9570 1.4928 0.9350 0.9350 0.8295 0.8295 0.7547 0.5324 0.5324 0.4265
0.3321 0.3321 0.2705 0.2707 0.2707 0.2213 0.2213 0.2525 0.2525 0.2457
0.2047 0.2047 0.1874 0.1874 0.1599 0.1599 0.1100 0.1100 0.1233 0.1233
0.1261 0.0738 0.1370 0.1370 0.0451 0.0192 0.0192 0.0265 0.0265 0.0872
0.0587 0.0587 0.0243 0.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1049.24886782
Ewald energy TEWEN = 82264.44170551
-Hartree energ DENC = -115524.81825785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1450.12741966
PAW double counting = 40284.66510109 -39915.50343992
entropy T*S EENTRO = -0.00998675
eigenvalues EBANDS = -18888.93381527
atomic energy EATOM = 38654.75870971
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10626.02369599 eV
energy without entropy = -10626.01370923 energy(sigma->0) = -10626.01870261
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4734
total energy-change (2. order) : 0.2997134E+04 (-0.5755036E+03)
number of electron 416.0000001 magnetization
augmentation part 22.3573417 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 86,
dipolmoment -135.226067 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7518.478207
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -997.835022 eV
added-field ion interaction 2672.479264 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84352E+02 rms(broyden)= 0.84352E+02
rms(prec ) = 0.84881E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2957
1.2108 1.2108 1.0263 0.7576 0.7576 0.5720 0.5720 0.5559 0.5559 0.3621
0.3621 0.2687 0.2687 0.3240 0.2989 0.2989 0.2168 0.2168 0.1218 0.2134
0.1869 0.1869 0.1507 0.1507 0.0698 0.0825 0.0825 0.1367 0.1367 0.1083
0.1083 0.0654 0.0654 0.0203 0.0203 0.0380 0.0014 0.0014 0.0162 0.0292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2130.69895162
Ewald energy TEWEN = 82264.44170551
-Hartree energ DENC = -115516.57012635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1450.08197207
PAW double counting = 39760.10574778 -39389.66924960
entropy T*S EENTRO = -0.00726292
eigenvalues EBANDS = -16982.73063143
atomic energy EATOM = 38654.75870971
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7628.89018360 eV
energy without entropy = -7628.88292068 energy(sigma->0) = -7628.88655214
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4730
total energy-change (2. order) : 0.3278837E+04 (-0.5813574E+03)
number of electron 416.0000001 magnetization
augmentation part 28.5522798 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 111,
dipolmoment -122.437692 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7812.373252
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -818.028016 eV
added-field ion interaction 1574.244187 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65322E+02 rms(broyden)= 0.65322E+02
rms(prec ) = 0.65504E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2951
1.1947 1.1947 1.0535 0.7931 0.7931 0.5955 0.5955 0.5493 0.5493 0.3274
0.3274 0.2737 0.2737 0.3107 0.3107 0.2668 0.2668 0.1976 0.1976 0.1686
0.1686 0.1910 0.1910 0.1775 0.1775 0.1461 0.1461 0.1206 0.1206 0.0734
0.0734 0.0312 0.0312 0.0529 0.0529 0.0131 0.0131 0.0315 0.0287 0.0181
0.0012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1212.27088011
Ewald energy TEWEN = 82264.44170551
-Hartree energ DENC = -115479.58449511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1449.77990130
PAW double counting = 40016.24522858 -39638.83922380
entropy T*S EENTRO = -0.04409256
eigenvalues EBANDS = -12829.08228525
atomic energy EATOM = 38654.75870971
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4350.05367149 eV
energy without entropy = -4350.00957894 energy(sigma->0) = -4350.03162522
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4758
total energy-change (2. order) :-0.4553654E+04 (-0.8415131E+03)
number of electron 416.0000001 magnetization
augmentation part 26.8078246 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 102,
dipolmoment 155.539202 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7594.267499
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1320.132864 eV
added-field ion interaction 4306.858777 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54401E+02 rms(broyden)= 0.54401E+02
rms(prec ) = 0.54656E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2917
1.2143 1.2143 1.0094 0.8226 0.8226 0.5809 0.5809 0.5348 0.5348 0.3449
0.3449 0.2922 0.2922 0.3061 0.3061 0.1927 0.1927 0.2925 0.2101 0.2101
0.2520 0.1393 0.1393 0.1800 0.1800 0.1403 0.1403 0.1353 0.1353 0.0632
0.0632 0.0765 0.0765 0.0420 0.0420 0.0400 0.0400 0.0333 0.0135 0.0135
0.0031 0.0014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3442.78062140
Ewald energy TEWEN = 82264.44170551
-Hartree energ DENC = -115474.83268874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1449.62070476
PAW double counting = 40038.98362946 -39661.50954713
entropy T*S EENTRO = -0.01444219
eigenvalues EBANDS = -19617.93611344
atomic energy EATOM = 38654.75870971
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -8903.70742065 eV
energy without entropy = -8903.69297846 energy(sigma->0) = -8903.70019955
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4729
total energy-change (2. order) : 0.9074764E+03 (-0.3900095E+03)
number of electron 416.0000001 magnetization
augmentation part 18.1484361 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 77,
dipolmoment 165.600200 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7711.223366
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1496.441075 eV
added-field ion interaction 1765.220949 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78856E+02 rms(broyden)= 0.78856E+02
rms(prec ) = 0.78931E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2923
1.2164 1.2164 0.8257 0.8257 0.7414 0.7414 0.5939 0.5594 0.5594 0.4103
0.4103 0.3137 0.3137 0.3160 0.3160 0.2295 0.2295 0.2064 0.2906 0.2400
0.1825 0.1825 0.1770 0.1770 0.1130 0.1130 0.1591 0.1430 0.1430 0.0888
0.0888 0.0993 0.0540 0.0540 0.0669 0.0350 0.0350 0.0328 0.0328 0.0095
0.0095 0.0150 0.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 724.83458218
Ewald energy TEWEN = 82264.44170551
-Hartree energ DENC = -115404.62082457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1448.92823359
PAW double counting = 38935.31244810 -38553.57450851
entropy T*S EENTRO = -0.00697860
eigenvalues EBANDS = -16066.30435613
atomic energy EATOM = 38654.75870971
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7996.23098870 eV
energy without entropy = -7996.22401010 energy(sigma->0) = -7996.22749940
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4734
total energy-change (2. order) :-0.3631945E+04 (-0.6424601E+03)
number of electron 416.0000001 magnetization
augmentation part 22.5616748 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 64,
dipolmoment 289.682566 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7811.504411
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -4579.126355 eV
added-field ion interaction 11409.433627 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13304E+03 rms(broyden)= 0.13304E+03
rms(prec ) = 0.13306E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2907
1.2509 1.2509 0.8145 0.8145 0.7398 0.7398 0.6181 0.5559 0.5559 0.3940
0.3940 0.3265 0.3265 0.2324 0.2324 0.2242 0.2242 0.3186 0.3186 0.3148
0.1746 0.1746 0.1735 0.1735 0.1730 0.1730 0.1756 0.1756 0.0780 0.0780
0.0827 0.0827 0.0921 0.0739 0.0510 0.0510 0.0252 0.0252 0.0146 0.0146
0.0441 0.0013 0.0187 0.0187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7286.36198125
Ewald energy TEWEN = 82264.44170551
-Hartree energ DENC = -115379.71062330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1448.51360431
PAW double counting = 39172.77821539 -38790.56265224
entropy T*S EENTRO = -0.00798415
eigenvalues EBANDS = -26284.74897772
atomic energy EATOM = 38654.75870971
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11628.17602121 eV
energy without entropy = -11628.16803707 energy(sigma->0) = -11628.17202914
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4738
total energy-change (2. order) : 0.8997076E+04 (-0.5884235E+03)
number of electron 416.0000001 magnetization
augmentation part 34.0410233 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 58,
dipolmoment 104.620238 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7501.595000
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -597.268098 eV
added-field ion interaction 2288.248590 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10709E+03 rms(broyden)= 0.10709E+03
rms(prec ) = 0.10712E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2793
1.1248 1.1248 0.9105 0.8069 0.8069 0.4464 0.4464 0.4559 0.4559 0.3037
0.3037 0.2988 0.2988 0.3558 0.3558 0.2145 0.2665 0.2665 0.2098 0.2098
0.2418 0.2418 0.1324 0.1324 0.1292 0.0878 0.0878 0.0785 0.0785 0.0863
0.0863 0.0287 0.0287 0.0272 0.0173 0.0173 0.0031 0.0031 0.0012 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2147.03520097
Ewald energy TEWEN = 82264.44170551
-Hartree energ DENC = -115371.96575981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1448.29986177
PAW double counting = 39354.92463008 -38973.67491361
entropy T*S EENTRO = -0.01004629
eigenvalues EBANDS = -12154.90933394
atomic energy EATOM = 38654.75870971
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2631.09994560 eV
energy without entropy = -2631.08989931 energy(sigma->0) = -2631.09492245
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4641
total energy-change (2. order) : 0.1954151E+04 (-0.3789019E+03)
number of electron 416.0000001 magnetization
augmentation part 25.3798375 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 55,
dipolmoment 46.820215 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7401.499610
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -119.620255 eV
added-field ion interaction 618.472443 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32004E+02 rms(broyden)= 0.32004E+02
rms(prec ) = 0.32052E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2894
1.1401 1.1401 0.9849 0.7501 0.7501 0.5265 0.5486 0.5486 0.5310 0.4252
0.4252 0.2916 0.2916 0.2376 0.2376 0.3345 0.3345 0.2016 0.2210 0.2210
0.2004 0.2004 0.2055 0.2055 0.1095 0.1095 0.1233 0.1083 0.1083 0.0864
0.0864 0.0627 0.0270 0.0270 0.0227 0.0227 0.0057 0.0057 0.0039 0.0017
0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 954.90689738
Ewald energy TEWEN = 82264.44170551
-Hartree energ DENC = -115424.86664412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1450.10943435
PAW double counting = 38272.58412810 -37891.90414626
entropy T*S EENTRO = -0.06300199
eigenvalues EBANDS = -8956.91563290
atomic energy EATOM = 38654.75870971
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -676.94855023 eV
energy without entropy = -676.88554824 energy(sigma->0) = -676.91704923
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4593
total energy-change (2. order) :-0.1561859E+04 (-0.2131137E+03)
number of electron 416.0000001 magnetization
augmentation part 15.6938259 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 74,
dipolmoment 71.598062 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7720.869499
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -279.730899 eV
added-field ion interaction 116.476078 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35680E+02 rms(broyden)= 0.35680E+02
rms(prec ) = 0.35705E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3075
1.0943 1.0943 1.0952 0.8488 0.8488 0.6655 0.6495 0.6495 0.4948 0.4948
0.4124 0.4124 0.3075 0.3075 0.3076 0.3076 0.3094 0.3094 0.1745 0.2126
0.2126 0.1801 0.1801 0.2056 0.2056 0.1190 0.1190 0.0985 0.0985 0.1230
0.0935 0.0935 0.0757 0.0221 0.0221 0.0324 0.0184 0.0074 0.0074 0.0036
0.0003 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 292.79988725
Ewald energy TEWEN = 82264.44170551
-Hartree energ DENC = -115390.50553635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1451.16850351
PAW double counting = 38575.24426681 -38197.50368691
entropy T*S EENTRO = -0.03179424
eigenvalues EBANDS = -9889.18004868
atomic energy EATOM = 38654.75870971
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2238.80799336 eV
energy without entropy = -2238.77619913 energy(sigma->0) = -2238.79209624
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4738
total energy-change (2. order) :-0.9529090E+04 (-0.4918803E+03)
number of electron 416.0000001 magnetization
augmentation part 17.1106827 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 84,
dipolmoment -183.352234 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7575.746326
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1834.468754 eV
added-field ion interaction 4713.979204 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98374E+02 rms(broyden)= 0.98374E+02
rms(prec ) = 0.99034E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3074
1.1278 1.0512 1.0512 0.8447 0.8447 0.6308 0.6995 0.6995 0.4825 0.4825
0.4435 0.4435 0.2880 0.2900 0.2900 0.3029 0.3029 0.3288 0.1749 0.2482
0.2482 0.2401 0.2190 0.2190 0.1773 0.1773 0.1016 0.1016 0.1053 0.1053
0.1228 0.0954 0.0954 0.0668 0.0263 0.0263 0.0299 0.0152 0.0152 0.0034
0.0009 0.0009 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3335.56515881
Ewald energy TEWEN = 82264.44170551
-Hartree energ DENC = -115400.88289347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1451.61565686
PAW double counting = 37879.37458111 -37495.25887554
entropy T*S EENTRO = -0.04301287
eigenvalues EBANDS = -22457.46919527
atomic energy EATOM = 38654.75870971
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11767.89816513 eV
energy without entropy = -11767.85515227 energy(sigma->0) = -11767.87665870
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4734
total energy-change (2. order) :-0.1516206E+04 (-0.3067309E+03)
number of electron 416.0000001 magnetization
augmentation part 18.8608975 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 68,
dipolmoment -159.271729 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7833.732055
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1384.252441 eV
added-field ion interaction 2523.106953 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54591E+02 rms(broyden)= 0.54591E+02
rms(prec ) = 0.56210E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3112
1.2457 0.9900 0.9900 0.8337 0.8337 0.7871 0.7871 0.3935 0.3935 0.4754
0.4754 0.4898 0.4898 0.3146 0.4199 0.4199 0.2724 0.2724 0.3273 0.3019
0.2220 0.2220 0.1934 0.1934 0.2003 0.2003 0.0766 0.0766 0.0875 0.0875
0.1339 0.0900 0.0900 0.0874 0.0315 0.0315 0.0504 0.0504 0.0328 0.0183
0.0041 0.0005 0.0002 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1594.90922139
Ewald energy TEWEN = 82264.44170551
-Hartree energ DENC = -115376.24884625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1451.64368216
PAW double counting = 38595.18142128 -38206.30201292
entropy T*S EENTRO = -0.01017621
eigenvalues EBANDS = -22262.47805025
atomic energy EATOM = 38654.75870971
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13284.10434558 eV
energy without entropy = -13284.09416937 energy(sigma->0) = -13284.09925747
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4732
total energy-change (2. order) : 0.8402432E+04 (-0.5392685E+03)
number of electron 416.0000001 magnetization
augmentation part 18.8608975 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 60,
dipolmoment 157.159855 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7594.489483
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1347.786642 eV
added-field ion interaction 4350.701255 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3458.96932151
Ewald energy TEWEN = 82264.44170551
-Hartree energ DENC = -115338.82031431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1451.73873430
PAW double counting = 39478.86117367 -39096.11301429
entropy T*S EENTRO = -0.01161228
eigenvalues EBANDS = -15755.49707112
atomic energy EATOM = 38654.75870971
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4881.67236728 eV
energy without entropy = -4881.66075500 energy(sigma->0) = -4881.66656114
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 1.0818
(the norm of the test charge is 1.0000)
1-169.2881 2 -25.0838 3-169.2881 4 -25.0838 5 -73.1519
6-121.2200 7 -73.1519 8-121.2200 9-169.2881 10 -25.0838
11-169.2881 12 -25.0838 13 -73.1519 14-121.2200 15 -73.1519
16-121.2200 17-169.2881 18 -25.0838 19-169.2881 20 -25.0838
21 -73.1519 22-121.2200 23 -73.1519 24-121.2200 25-169.2881
26 -25.0838 27-169.2881 28 -25.0838 29 -73.1519 30-121.2200
31 -73.1519 32-121.2200 33 -30.5921 34-146.6043 35-126.7283
36 -78.6602 37 -30.5921 38-146.6043 39-126.7283 40 -78.6602
41 -30.5921 42-146.6043 43-126.7283 44 -78.6602 45 -30.5921
46-146.6043 47-126.7283 48 -78.6602
E-fermi : 15.7736 XC(G=0): -4.6923 alpha+bet : 2.8696
Fermi energy: 15.7735798605
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -144.4823 2.00000
2 -144.4550 2.00000
3 -144.4108 2.00000
4 -144.1813 2.00000
5 -116.5871 2.00000
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315 83.0657 0.00000
316 84.1390 0.00000
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320 86.4198 0.00000
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351 91.5844 0.00000
352 91.5657 0.00000
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354 91.3987 0.00000
355 91.6822 0.00000
356 92.0215 0.00000
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359 91.9552 0.00000
360 92.1963 0.00000
361 92.4953 0.00000
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363 92.8117 0.00000
364 92.8333 0.00000
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366 93.4953 0.00000
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368 93.9178 0.00000
369 93.9412 0.00000
370 93.6654 0.00000
371 94.4316 0.00000
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380 98.2789 0.00000
381 100.6653 0.00000
382 104.1595 0.00000
383 91.2788 0.00000
384 112.7645 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -144.4929 2.00000
2 -144.4362 2.00000
3 -144.3974 2.00000
4 -144.3504 2.00000
5 -116.4807 2.00000
6 -116.3280 2.00000
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34 -80.7587 2.00000
35 -80.5246 2.00000
36 -80.4999 2.00000
37 -80.6774 2.00000
38 -81.6690 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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total augmentation occupancy for first ion, spin component: 1
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3.053 -2.870 -0.000 -0.184 -2.445 -0.000 0.118 1.863
------------------------ 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. |
| |
-----------------------------------------------------------------------------
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -15.26589
E6 (eV) : -8.6662
E8 (eV) : -6.5997
% E8 : 43.23
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 456.05471 456.05471 456.05471
Ewald 104869.34344104869.68274************ 0.00000 0.00000 -0.00000
Hartree110668.65461111028.30688************ 0.00000 -0.00000 0.00000
E(xc) -1738.02484 -1749.32609 -1752.90144 -0.00000 0.00000 -0.00001
Local ************************227227.20769 0.00000 0.00000 -0.00000
n-local 1542.38890 1558.59840 1512.17730 -3.24416 0.07363 -1.53415
augment 827.29387 252.11234 261.87837 -0.00000 -0.00000 -0.00001
Kinetic 12205.61103 7639.90617 7616.91965 -0.85699 10.60999 -1.98185
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -15.89887 -15.89894 -5.29397 0.00000 -0.00000 -0.00000
-------------------------------------------------------------------------------------
Total 7154.93105 1523.15857 1650.15272 0.00000 0.00000 0.00000
in kB 4316.89179 918.99009 995.61138 0.00000 0.00000 0.00000
external pressure = 2077.16 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 520.00
volume of cell : 2655.49
direct lattice vectors reciprocal lattice vectors
10.955200000 0.000000000 0.000000000 0.091280853 0.000000000 0.000000000
0.000000000 12.650000000 0.000000000 0.000000000 0.079051383 0.000000000
0.000000000 0.000000000 19.161700000 0.000000000 0.000000000 0.052187436
length of vectors
10.955200000 12.650000000 19.161700000 0.091280853 0.079051383 0.052187436
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.519E+02 0.982E-13 0.959E+03 0.247E-02 -.391E-13 -.925E+03 0.265E+02 0.278E-16 -.131E+02 0.889E+01 0.602E-12 -.221E+02
0.519E+02 0.743E-13 -.959E+03 0.247E-02 0.118E-11 0.925E+03 0.265E+02 -.260E-17 0.131E+02 0.889E+01 0.281E-11 0.221E+02
0.519E+02 0.380E-12 -.959E+03 0.247E-02 -.117E-11 0.925E+03 0.265E+02 0.191E-16 0.131E+02 0.889E+01 0.260E-11 0.221E+02
0.519E+02 0.168E-11 0.959E+03 0.247E-02 -.123E-11 -.925E+03 0.265E+02 -.223E-16 -.131E+02 0.889E+01 0.365E-13 -.221E+02
0.519E+02 0.243E-12 0.959E+03 0.247E-02 0.116E-11 -.925E+03 0.265E+02 -.208E-16 -.131E+02 0.889E+01 0.786E-13 -.221E+02
0.519E+02 0.357E-12 -.959E+03 0.247E-02 0.236E-11 0.925E+03 0.265E+02 0.249E-17 0.131E+02 0.889E+01 0.216E-11 0.221E+02
0.519E+02 0.482E-12 -.959E+03 0.247E-02 -.237E-11 0.925E+03 0.265E+02 -.104E-16 0.131E+02 0.889E+01 0.218E-11 0.221E+02
0.519E+02 0.499E-12 0.959E+03 0.247E-02 -.364E-11 -.925E+03 0.265E+02 -.954E-16 -.131E+02 0.889E+01 0.488E-12 -.221E+02
0.519E+02 0.379E-12 0.959E+03 0.247E-02 -.509E-11 -.925E+03 0.265E+02 -.139E-16 -.131E+02 0.889E+01 0.345E-12 -.221E+02
0.519E+02 0.343E-12 -.959E+03 0.247E-02 0.474E-11 0.925E+03 0.265E+02 -.616E-16 0.131E+02 0.889E+01 0.255E-11 0.221E+02
0.519E+02 0.420E-12 -.959E+03 0.247E-02 0.386E-11 0.925E+03 0.265E+02 0.000E+00 0.131E+02 0.889E+01 0.236E-11 0.221E+02
0.519E+02 -.229E-12 0.959E+03 0.247E-02 -.484E-11 -.925E+03 0.265E+02 -.266E-16 -.131E+02 0.889E+01 0.661E-12 -.221E+02
0.519E+02 -.106E-12 0.959E+03 0.247E-02 -.391E-11 -.925E+03 0.265E+02 -.139E-16 -.131E+02 0.889E+01 0.476E-12 -.221E+02
0.519E+02 0.948E-15 -.959E+03 0.247E-02 0.594E-11 0.925E+03 0.265E+02 -.859E-17 0.131E+02 0.889E+01 0.309E-11 0.221E+02
0.519E+02 -.964E-12 -.959E+03 0.247E-02 0.264E-11 0.925E+03 0.265E+02 -.104E-16 0.131E+02 0.889E+01 0.288E-11 0.221E+02
0.519E+02 0.642E-12 0.959E+03 0.247E-02 -.270E-11 -.925E+03 0.265E+02 -.590E-16 -.131E+02 0.889E+01 0.616E-12 -.221E+02
0.519E+02 0.267E-13 0.959E+03 0.247E-02 -.603E-11 -.925E+03 0.265E+02 -.659E-16 -.131E+02 0.889E+01 0.481E-12 -.221E+02
0.519E+02 -.500E-12 -.959E+03 0.247E-02 0.383E-11 0.925E+03 0.265E+02 -.221E-16 0.131E+02 0.889E+01 0.280E-11 0.221E+02
0.519E+02 -.126E-12 -.959E+03 0.247E-02 0.480E-11 0.925E+03 0.265E+02 -.555E-16 0.131E+02 0.889E+01 0.278E-11 0.221E+02
0.519E+02 -.457E-12 0.959E+03 0.247E-02 -.389E-11 -.925E+03 0.265E+02 -.394E-16 -.131E+02 0.889E+01 0.903E-12 -.221E+02
0.519E+02 -.980E-12 0.959E+03 0.247E-02 -.484E-11 -.925E+03 0.265E+02 -.694E-16 -.131E+02 0.889E+01 0.688E-12 -.221E+02
0.519E+02 -.153E-11 -.959E+03 0.247E-02 0.500E-11 0.925E+03 0.265E+02 -.316E-16 0.131E+02 0.889E+01 0.324E-11 0.221E+02
0.519E+02 -.664E-12 -.959E+03 0.247E-02 0.355E-11 0.925E+03 0.265E+02 -.125E-15 0.131E+02 0.889E+01 0.294E-11 0.221E+02
0.519E+02 -.169E-11 0.959E+03 0.247E-02 0.236E-11 -.925E+03 0.265E+02 0.226E-16 -.131E+02 0.889E+01 0.505E-12 -.221E+02
0.519E+02 -.728E-12 0.959E+03 0.247E-02 -.244E-11 -.925E+03 0.265E+02 -.278E-16 -.131E+02 0.889E+01 0.679E-12 -.221E+02
0.519E+02 0.113E-13 -.959E+03 0.247E-02 -.117E-11 0.925E+03 0.265E+02 0.226E-16 0.131E+02 0.889E+01 0.270E-11 0.221E+02
0.519E+02 -.788E-12 -.959E+03 0.247E-02 0.119E-11 0.925E+03 0.265E+02 -.278E-16 0.131E+02 0.889E+01 0.319E-11 0.221E+02
0.519E+02 0.414E-12 0.959E+03 0.247E-02 0.111E-11 -.925E+03 0.265E+02 0.239E-16 -.131E+02 0.889E+01 0.383E-12 -.221E+02
0.519E+02 0.112E-12 0.959E+03 0.247E-02 -.122E-11 -.925E+03 0.265E+02 0.139E-16 -.131E+02 0.889E+01 0.100E-11 -.221E+02
0.519E+02 -.372E-12 -.959E+03 0.247E-02 -.284E-13 0.925E+03 0.265E+02 0.541E-16 0.131E+02 0.889E+01 0.247E-11 0.221E+02
0.519E+02 -.806E-12 -.959E+03 0.247E-02 0.969E-16 0.925E+03 0.265E+02 -.139E-16 0.131E+02 0.889E+01 0.290E-11 0.221E+02
0.280E+03 -.174E-11 0.218E-06 -.493E-02 0.355E-13 0.416E-11 0.280E+02 -.208E-16 0.139E-16 -.262E+02 -.281E-10 0.574E-05
0.280E+03 0.810E-12 0.218E-06 -.493E-02 0.199E-12 0.415E-11 0.280E+02 -.581E-16 -.347E-17 -.262E+02 -.274E-10 0.574E-05
0.280E+03 -.285E-11 0.218E-06 -.493E-02 0.782E-13 0.419E-11 0.280E+02 0.347E-17 -.694E-17 -.262E+02 -.285E-10 0.574E-05
0.280E+03 0.177E-11 0.217E-06 -.493E-02 0.171E-12 0.416E-11 0.280E+02 0.870E-17 0.360E-16 -.262E+02 -.298E-10 0.574E-05
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0.280E+03 0.973E-11 0.218E-06 -.493E-02 0.701E-13 0.418E-11 0.280E+02 0.694E-17 -.881E-17 -.262E+02 -.285E-10 0.574E-05
0.280E+03 -.132E-10 0.218E-06 -.493E-02 0.995E-13 0.420E-11 0.280E+02 0.113E-16 0.173E-17 -.262E+02 -.265E-10 0.574E-05
0.280E+03 -.666E-11 0.217E-06 -.493E-02 0.197E-12 0.414E-11 0.280E+02 -.113E-16 0.117E-16 -.262E+02 -.280E-10 0.574E-05
0.280E+03 -.337E-11 0.218E-06 -.493E-02 0.284E-13 0.418E-11 0.280E+02 -.111E-15 0.520E-17 -.262E+02 -.269E-10 0.574E-05
0.280E+03 0.169E-11 0.218E-06 -.493E-02 0.156E-12 0.422E-11 0.280E+02 -.347E-16 -.173E-16 -.262E+02 -.279E-10 0.574E-05
0.280E+03 0.148E-10 0.218E-06 -.493E-02 0.142E-12 0.418E-11 0.280E+02 0.347E-17 0.434E-18 -.262E+02 -.275E-10 0.574E-05
0.280E+03 0.602E-11 0.217E-06 -.493E-02 0.227E-12 0.412E-11 0.280E+02 -.110E-15 -.256E-16 -.262E+02 -.271E-10 0.574E-05
0.280E+03 0.123E-11 0.218E-06 -.493E-02 0.568E-13 0.420E-11 0.280E+02 -.928E-16 -.867E-17 -.262E+02 -.274E-10 0.574E-05
0.280E+03 -.875E-11 0.218E-06 -.493E-02 0.114E-12 0.419E-11 0.280E+02 -.191E-16 -.139E-16 -.262E+02 -.271E-10 0.574E-05
0.280E+03 0.576E-11 0.218E-06 -.493E-02 0.568E-13 0.418E-11 0.280E+02 0.416E-16 0.304E-16 -.262E+02 -.284E-10 0.574E-05
0.280E+03 -.965E-11 0.217E-06 -.493E-02 0.568E-13 0.415E-11 0.280E+02 0.629E-17 -.170E-16 -.262E+02 -.257E-10 0.574E-05
-----------------------------------------------------------------------------------------------
0.614E+04 -.566E-11 0.651E-06 -.202E-13 0.662E-12 0.933E-12 0.130E+04 -.108E-14 -.142E-13 -.134E+03 -.391E-09 0.103E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.11243 1.58125 0.01678 -64.909140 0.000000 -1.123811
2.37363 0.00000 0.01678 -64.909140 -0.000000 -1.123811
5.11243 1.58125 3.14490 -64.909140 0.000000 1.123811
2.37363 0.00000 3.14490 -64.909140 -0.000000 1.123811
10.59003 1.58125 0.01678 -64.909140 0.000000 -1.123811
7.85123 0.00000 0.01678 -64.909140 0.000000 -1.123811
10.59003 1.58125 3.14490 -64.909140 0.000000 1.123811
7.85123 0.00000 3.14490 -64.909140 -0.000000 1.123811
5.11243 4.74375 0.01678 -64.909140 -0.000000 -1.123811
2.37363 3.16250 0.01678 -64.909140 0.000000 -1.123811
5.11243 4.74375 3.14490 -64.909140 -0.000000 1.123811
2.37363 3.16250 3.14490 -64.909140 -0.000000 1.123811
10.59003 4.74375 0.01678 -64.909140 -0.000000 -1.123811
7.85123 3.16250 0.01678 -64.909140 0.000000 -1.123811
10.59003 4.74375 3.14490 -64.909140 -0.000000 1.123811
7.85123 3.16250 3.14490 -64.909140 -0.000000 1.123811
5.11243 7.90625 0.01678 -64.909140 -0.000000 -1.123811
2.37363 6.32500 0.01678 -64.909140 -0.000000 -1.123811
5.11243 7.90625 3.14490 -64.909140 -0.000000 1.123811
2.37363 6.32500 3.14490 -64.909140 -0.000000 1.123811
10.59003 7.90625 0.01678 -64.909140 -0.000000 -1.123811
7.85123 6.32500 0.01678 -64.909140 -0.000000 -1.123811
10.59003 7.90625 3.14490 -64.909140 -0.000000 1.123811
7.85123 6.32500 3.14490 -64.909140 -0.000000 1.123811
5.11243 11.06875 0.01678 -64.909140 -0.000000 -1.123811
2.37363 9.48750 0.01678 -64.909140 -0.000000 -1.123811
5.11243 11.06875 3.14490 -64.909140 -0.000000 1.123811
2.37363 9.48750 3.14490 -64.909140 -0.000000 1.123811
10.59003 11.06875 0.01678 -64.909140 0.000000 -1.123811
7.85123 9.48750 0.01678 -64.909140 0.000000 -1.123811
10.59003 11.06875 3.14490 -64.909140 -0.000000 1.123811
7.85123 9.48750 3.14490 -64.909140 0.000000 1.123811
1.46073 1.58125 1.58084 129.818279 -0.000000 -0.000000
4.19953 0.00000 1.58084 129.818279 -0.000000 -0.000000
6.93833 1.58125 1.58084 129.818279 -0.000000 -0.000000
9.67713 0.00000 1.58084 129.818279 -0.000000 -0.000000
1.46073 4.74375 1.58084 129.818279 0.000000 -0.000000
4.19953 3.16250 1.58084 129.818279 -0.000000 -0.000000
6.93833 4.74375 1.58084 129.818279 0.000000 -0.000000
9.67713 3.16250 1.58084 129.818279 -0.000000 -0.000000
1.46073 7.90625 1.58084 129.818279 0.000000 -0.000000
4.19953 6.32500 1.58084 129.818279 0.000000 -0.000000
6.93833 7.90625 1.58084 129.818279 0.000000 -0.000000
9.67713 6.32500 1.58084 129.818279 -0.000000 -0.000000
1.46073 11.06875 1.58084 129.818279 -0.000000 -0.000000
4.19953 9.48750 1.58084 129.818279 0.000000 -0.000000
6.93833 11.06875 1.58084 129.818279 0.000000 -0.000000
9.67713 9.48750 1.58084 129.818279 -0.000000 -0.000000
-----------------------------------------------------------------------------------
total drift: 7304.540141 -0.000000 0.001027
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -4896.9382590988 eV
energy without entropy= -4896.9266468186 energy(sigma->0) = -4896.93245296
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 2 -------------------------------------------
--------------------------------------- Iteration 2( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5032
total energy-change (2. order) : 0.6359786E+04 (-0.1310690E+05)
number of electron 416.0000001 magnetization
augmentation part 33.5232705 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 77,
dipolmoment 96.834408 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8162.825459
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -511.678669 eV
added-field ion interaction 907.027165 eV (added to PSCEN)
free energy = -0.692431797033E+04 energy without entropy= -0.692429638350E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4228
total energy-change (2. order) :-0.9274113E+04 (-0.3616468E+04)
number of electron 416.0000001 magnetization
augmentation part 41.7945616 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 109,
dipolmoment 226.409722 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7657.216377
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -2797.229187 eV
added-field ion interaction 8468.409769 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8957
0.8957
free energy = -0.161984311766E+05 energy without entropy= -0.161984202361E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4249
total energy-change (2. order) : 0.9513563E+04 (-0.1647016E+04)
number of electron 416.0000001 magnetization
augmentation part 35.1247598 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 103,
dipolmoment 104.077282 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7417.486788
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -591.084807 eV
added-field ion interaction 2051.948019 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2990
1.2990 1.2990
free energy = -0.668486797891E+04 energy without entropy= -0.668485362577E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4723
total energy-change (2. order) : 0.3641058E+05 (-0.7248903E+03)
number of electron 416.0000001 magnetization
augmentation part 43.6961734 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 79,
dipolmoment -425.631897 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8048.787598
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -9885.673018 eV
added-field ion interaction 21943.999669 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8695
1.2838 1.2838 0.0408
free energy = 0.297257070256E+05 energy without entropy= 0.297257142519E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4242
total energy-change (2. order) :-0.4740711E+05 (-0.1391233E+04)
number of electron 416.0000001 magnetization
augmentation part 32.8928960 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 109,
dipolmoment 214.975926 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7666.311380
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -2521.840213 eV
added-field ion interaction 8047.564261 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8173
1.4512 1.4512 0.3169 0.0497
free energy = -0.176814021405E+05 energy without entropy= -0.176813837160E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4636
total energy-change (2. order) :-0.4171134E+04 (-0.1707595E+04)
number of electron 416.0000001 magnetization
augmentation part 23.7966300 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 124,
dipolmoment -291.638793 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7837.834706
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -4641.180875 eV
added-field ion interaction 12418.276855 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7915
1.6439 1.6439 0.5825 0.0436 0.0436
free energy = -0.218525358520E+05 energy without entropy= -0.218525178583E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4456
total energy-change (2. order) : 0.2070394E+05 (-0.1608849E+04)
number of electron 416.0000001 magnetization
augmentation part 32.3462579 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 131,
dipolmoment -81.977756 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7431.738168
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -366.716090 eV
added-field ion interaction 1754.226010 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7069
1.7190 1.7190 0.5992 0.1052 0.0497 0.0497
free energy = -0.114859319489E+04 energy without entropy= -0.114857635444E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4736
total energy-change (2. order) :-0.3595962E+05 (-0.5836923E+03)
number of electron 416.0000000 magnetization
augmentation part 16.5561588 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 72,
dipolmoment 384.604171 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8023.538550
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -8071.716277 eV
added-field ion interaction 20038.216695 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6399
1.4016 1.4016 0.9037 0.5368 0.1335 0.0509 0.0509
free energy = -0.371082181418E+05 energy without entropy= -0.371082118650E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4647
total energy-change (2. order) : 0.3444428E+05 (-0.1141325E+04)
number of electron 416.0000001 magnetization
augmentation part 31.0931208 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 42,
dipolmoment -205.534227 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7702.212002
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -2305.187296 eV
added-field ion interaction 7509.974552 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6089
1.3307 1.3307 0.8292 0.8292 0.3245 0.1246 0.0509 0.0509
free energy = -0.266394193674E+04 energy without entropy= -0.266392263597E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4724
total energy-change (2. order) : 0.7501118E+04 (-0.6911308E+03)
number of electron 416.0000001 magnetization
augmentation part 27.8317120 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 27,
dipolmoment 266.609244 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7791.324920
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -3878.718997 eV
added-field ion interaction 11548.268825 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5484
1.2952 1.2952 0.8802 0.8802 0.3147 0.0509 0.0509 0.1194 0.0492
free energy = 0.483717594736E+04 energy without entropy= 0.483719485123E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4562
total energy-change (2. order) : 0.1070755E+04 (-0.7430083E+03)
number of electron 416.0000001 magnetization
augmentation part 27.6359287 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 20,
dipolmoment 97.532699 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7437.138901
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -519.084895 eV
added-field ion interaction 2226.891400 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4961
1.2860 1.2860 0.8843 0.8843 0.3166 0.1199 0.0509 0.0509 0.0411 0.0411
free energy = 0.590793063790E+04 energy without entropy= 0.590795492618E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4410
total energy-change (2. order) :-0.1683378E+04 (-0.4511121E+03)
number of electron 416.0000001 magnetization
augmentation part 27.1346714 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 16,
dipolmoment 44.809442 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7354.255681
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -109.566298 eV
added-field ion interaction 492.686924 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4757
1.2931 1.2931 1.0853 0.6625 0.2642 0.1359 0.1359 0.0509 0.0509 0.1373
0.1232
free energy = 0.422455308502E+04 energy without entropy= 0.422457927569E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4412
total energy-change (2. order) :-0.1121216E+04 (-0.3499723E+03)
number of electron 416.0000001 magnetization
augmentation part 24.9610152 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 14,
dipolmoment 23.063916 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7334.960072
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -29.027124 eV
added-field ion interaction 113.412890 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4324
1.2376 1.2376 1.1300 0.6288 0.2646 0.1585 0.1585 0.0509 0.0509 0.1333
0.1333 0.0047
free energy = 0.310333710200E+04 energy without entropy= 0.310337760025E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4469
total energy-change (2. order) :-0.6668640E+03 (-0.2576521E+03)
number of electron 416.0000000 magnetization
augmentation part 23.4704428 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 13,
dipolmoment 12.778349 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7330.125474
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -8.910199 eV
added-field ion interaction 21.091438 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4043
1.2509 1.2509 1.1376 0.6005 0.2803 0.1603 0.1603 0.1357 0.1357 0.0509
0.0509 0.0245 0.0176
free energy = 0.243647305558E+04 energy without entropy= 0.243647980572E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4577
total energy-change (2. order) :-0.1535386E+03 (-0.1373908E+03)
number of electron 416.0000000 magnetization
augmentation part 22.5590361 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 13,
dipolmoment 12.545994 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7330.132191
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -8.589108 eV
added-field ion interaction 20.793409 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3933
1.2467 1.2467 1.0935 0.5546 0.3639 0.2240 0.2240 0.0509 0.0509 0.0872
0.1383 0.0952 0.0952 0.0354
free energy = 0.228293448751E+04 energy without entropy= 0.228296031282E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4596
total energy-change (2. order) :-0.8771475E+02 (-0.7989506E+02)
number of electron 416.0000000 magnetization
augmentation part 21.8920899 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 13,
dipolmoment 12.488232 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7330.710180
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -8.510202 eV
added-field ion interaction 20.719322 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4953
1.4855 1.4855 0.9617 0.9617 0.7144 0.6865 0.2535 0.2535 0.1491 0.1192
0.1192 0.0509 0.0509 0.1051 0.0332
free energy = 0.219521974198E+04 energy without entropy= 0.219524801400E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4379
total energy-change (2. order) :-0.3709558E+04 (-0.4186909E+03)
number of electron 416.0000000 magnetization
augmentation part 19.9072715 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 76,
dipolmoment 49.706562 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8150.014360
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -134.823427 eV
added-field ion interaction 323.689548 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4770
1.4565 1.4565 1.0043 1.0043 0.8437 0.6123 0.2478 0.2478 0.1052 0.0509
0.0509 0.1205 0.1205 0.1543 0.1235 0.0332
free energy = -0.151433859364E+04 energy without entropy= -0.151433051162E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4645
total energy-change (2. order) :-0.1291536E+05 (-0.1483640E+04)
number of electron 416.0000000 magnetization
augmentation part 22.4221595 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 108,
dipolmoment 178.159734 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7599.768094
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1732.036420 eV
added-field ion interaction 6154.194254 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4446
1.4512 1.0211 1.0211 0.9917 0.9917 0.7334 0.2416 0.2416 0.1052 0.0509
0.0509 0.1467 0.1238 0.1238 0.1150 0.1150 0.0332
free energy = -0.144296959208E+05 energy without entropy= -0.144296848067E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4383
total energy-change (2. order) : 0.8316485E+04 (-0.6045817E+03)
number of electron 416.0000000 magnetization
augmentation part 20.4160709 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 103,
dipolmoment 87.830392 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7405.354835
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -420.947128 eV
added-field ion interaction 1742.527608 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4230
1.4633 1.0283 1.0283 0.9853 0.9853 0.7425 0.2424 0.2424 0.1052 0.0509
0.0509 0.1224 0.1224 0.1447 0.1160 0.1160 0.0332 0.0351
free energy = -0.611321135099E+04 energy without entropy= -0.611320501105E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4730
total energy-change (2. order) :-0.3086056E+05 (-0.1027519E+04)
number of electron 416.0000000 magnetization
augmentation part 11.4232693 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 121,
dipolmoment -418.915250 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8055.959908
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -9576.134753 eV
added-field ion interaction 21594.706312 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4064
1.0656 1.0656 1.1085 0.9940 0.9940 0.6124 0.3873 0.2387 0.2387 0.1571
0.1571 0.1203 0.1203 0.0509 0.0509 0.1473 0.1053 0.0740 0.0332
free energy = -0.369737689363E+05 energy without entropy= -0.369737664875E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4698
total energy-change (2. order) : 0.3320594E+05 (-0.1404085E+04)
number of electron 416.0000001 magnetization
augmentation part 26.4384088 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 130,
dipolmoment -103.187254 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7473.479569
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -581.018578 eV
added-field ion interaction 2523.948676 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3958
1.4323 1.1214 1.1214 0.7808 0.7808 0.7350 0.2784 0.2784 0.2186 0.2186
0.1284 0.1053 0.0509 0.0509 0.1513 0.1201 0.1201 0.0954 0.0954 0.0332
free energy = -0.376782595384E+04 energy without entropy= -0.376782546340E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4740
total energy-change (2. order) :-0.2393862E+05 (-0.1645384E+04)
number of electron 416.0000000 magnetization
augmentation part 27.6876923 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 114,
dipolmoment 381.785012 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8004.774556
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -7953.818171 eV
added-field ion interaction 19892.722618 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3770
1.4483 1.1479 1.1479 0.7513 0.7513 0.7418 0.2704 0.2704 0.2005 0.2005
0.1378 0.1053 0.0509 0.0509 0.1518 0.1199 0.1199 0.0928 0.0928 0.0332
0.0318
free energy = -0.277064465960E+05 energy without entropy= -0.277064403273E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4657
total energy-change (2. order) : 0.1718825E+05 (-0.1349201E+04)
number of electron 416.0000000 magnetization
augmentation part 21.8306777 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 106,
dipolmoment 137.379530 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7504.715199
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1029.868935 eV
added-field ion interaction 3938.823777 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3670
1.3194 1.1302 1.1302 0.8634 0.8634 0.6500 0.2548 0.2548 0.2259 0.1961
0.1961 0.1205 0.1205 0.1367 0.1367 0.0509 0.0509 0.1054 0.1157 0.0793
0.0332 0.0395
free energy = -0.105181959474E+05 energy without entropy= -0.105181778433E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4352
total energy-change (2. order) : 0.5527157E+04 (-0.7263918E+03)
number of electron 416.0000000 magnetization
augmentation part 20.6168831 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 102,
dipolmoment 74.940424 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7384.999972
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -306.457460 eV
added-field ion interaction 1264.336751 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3736
1.2534 1.1799 1.1799 0.8960 0.8960 0.6561 0.3503 0.3503 0.3218 0.2536
0.2536 0.1483 0.1204 0.1204 0.1053 0.0509 0.0509 0.1200 0.0775 0.0720
0.0638 0.0332 0.0389
free energy = -0.499103885729E+04 energy without entropy= -0.499103885435E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4730
total energy-change (2. order) :-0.3278764E+05 (-0.1547076E+04)
number of electron 416.0000000 magnetization
augmentation part 10.3355538 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 121,
dipolmoment -425.807326 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8054.883703
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -9893.823692 eV
added-field ion interaction 21953.122696 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3664
1.1976 1.1976 0.8587 0.8587 0.8883 0.8883 0.3828 0.3828 0.3497 0.2548
0.2548 0.2750 0.1487 0.1203 0.1203 0.1174 0.0509 0.0509 0.1053 0.0769
0.0661 0.0661 0.0332 0.0474
free energy = -0.377786778621E+05 energy without entropy= -0.377786683673E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4658
total energy-change (2. order) : 0.3559383E+05 (-0.1226304E+04)
number of electron 416.0000000 magnetization
augmentation part 24.0978852 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 131,
dipolmoment -87.047483 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7437.687751
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -413.476038 eV
added-field ion interaction 1867.789734 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3714
1.1653 1.1653 0.9644 0.9644 0.7939 0.7939 0.5619 0.4420 0.4420 0.3345
0.2535 0.2535 0.1203 0.1203 0.1506 0.1411 0.1196 0.0509 0.0509 0.1053
0.0766 0.0667 0.0667 0.0332 0.0487
free energy = -0.218484788190E+04 energy without entropy= -0.218483813103E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4744
total energy-change (2. order) :-0.2686178E+05 (-0.1549251E+04)
number of electron 416.0000000 magnetization
augmentation part 27.5800701 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 115,
dipolmoment 424.374926 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8080.470692
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -9827.370730 eV
added-field ion interaction 23357.907237 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3578
1.1627 1.1627 0.9755 0.9755 0.7827 0.7827 0.5217 0.4382 0.4382 0.3311
0.2536 0.2536 0.1663 0.1478 0.1203 0.1203 0.1189 0.1053 0.0509 0.0509
0.0767 0.0332 0.0668 0.0668 0.0521 0.0486
free energy = -0.290466317682E+05 energy without entropy= -0.290466272380E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4728
total energy-change (2. order) : 0.2103932E+05 (-0.1366019E+04)
number of electron 416.0000001 magnetization
augmentation part 22.6684543 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 128,
dipolmoment -154.754931 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7579.588653
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1306.853485 eV
added-field ion interaction 4726.306955 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3979
1.1638 1.1638 1.0809 0.9798 0.9798 0.7343 0.7343 0.6857 0.4822 0.4822
0.2903 0.2534 0.2534 0.2259 0.2259 0.1484 0.1203 0.1203 0.1189 0.1053
0.0509 0.0509 0.0767 0.0668 0.0668 0.0332 0.0485
free energy = -0.800730933847E+04 energy without entropy= -0.800727999374E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4760
total energy-change (2. order) :-0.2095406E+05 (-0.1610201E+04)
number of electron 416.0000000 magnetization
augmentation part 29.1601999 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 114,
dipolmoment 381.865385 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8002.189897
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -7957.167386 eV
added-field ion interaction 19896.870601 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3819
1.1031 1.1031 1.1204 1.0126 1.0126 0.7219 0.7219 0.6461 0.4859 0.4859
0.2831 0.2540 0.2540 0.2197 0.2197 0.1484 0.1203 0.1203 0.1192 0.1053
0.0509 0.0509 0.0767 0.0332 0.0668 0.0668 0.0425 0.0485
free energy = -0.289613733275E+05 energy without entropy= -0.289613657602E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4715
total energy-change (2. order) : 0.2109928E+05 (-0.1190323E+04)
number of electron 416.0000001 magnetization
augmentation part 22.2933692 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 128,
dipolmoment -153.051052 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7580.240544
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1278.234536 eV
added-field ion interaction 4673.007080 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3814
1.0468 1.0468 1.0620 1.0392 1.0392 0.7250 0.7250 0.6168 0.4974 0.4974
0.3170 0.2818 0.2818 0.2537 0.2537 0.1847 0.1847 0.1482 0.1203 0.1203
0.1199 0.1053 0.0509 0.0509 0.0767 0.0332 0.0668 0.0668 0.0485
free energy = -0.786209225985E+04 energy without entropy= -0.786206461120E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4756
total energy-change (2. order) :-0.2201899E+05 (-0.1572858E+04)
number of electron 416.0000000 magnetization
augmentation part 29.1730853 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 114,
dipolmoment 383.406103 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8001.835757
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -8021.506757 eV
added-field ion interaction 19976.385600 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3745
1.0474 1.0474 1.0761 1.0446 1.0446 0.7078 0.7078 0.5775 0.4954 0.4954
0.3109 0.3109 0.2541 0.2541 0.2257 0.2257 0.2005 0.2005 0.1483 0.1203
0.1203 0.1053 0.0509 0.0509 0.1197 0.0668 0.0668 0.0767 0.0332 0.0485
free energy = -0.298810807201E+05 energy without entropy= -0.298810747238E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4732
total energy-change (2. order) : 0.2192354E+05 (-0.1100420E+04)
number of electron 416.0000001 magnetization
augmentation part 22.2469415 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 128,
dipolmoment -153.909138 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7580.515600
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1292.607649 eV
added-field ion interaction 4699.849294 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3876
1.1685 1.1685 0.8391 0.8391 0.8383 0.8383 0.7429 0.7429 0.6269 0.6269
0.3977 0.3977 0.4070 0.4070 0.2555 0.2555 0.2003 0.2003 0.1482 0.1203
0.1203 0.1053 0.0509 0.0509 0.1200 0.0668 0.0668 0.0767 0.0332 0.0546
0.0485
free energy = -0.795754048538E+04 energy without entropy= -0.795750728859E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4746
total energy-change (2. order) :-0.2234602E+05 (-0.1572491E+04)
number of electron 416.0000000 magnetization
augmentation part 29.3816278 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 114,
dipolmoment 383.160896 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8002.557874
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -8011.249710 eV
added-field ion interaction 19963.730664 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3733
1.0696 1.0696 0.8493 0.8493 0.8337 0.8337 0.8311 0.8311 0.6074 0.6074
0.3749 0.3749 0.3888 0.3888 0.2554 0.2554 0.2234 0.1758 0.1479 0.1203
0.1203 0.1053 0.0509 0.0509 0.1204 0.0668 0.0668 0.0430 0.0332 0.0767
0.0485 0.0736
free energy = -0.303035582264E+05 energy without entropy= -0.303035519576E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4730
total energy-change (2. order) : 0.2246568E+05 (-0.1111630E+04)
number of electron 416.0000001 magnetization
augmentation part 22.1639655 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 128,
dipolmoment -152.731758 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7579.737743
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1272.906803 eV
added-field ion interaction 4663.019073 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4064
1.5573 1.5573 1.0249 1.0249 0.8792 0.8792 0.6541 0.6541 0.5467 0.5467
0.5010 0.5010 0.3744 0.3744 0.3084 0.2556 0.2556 0.1053 0.0509 0.0509
0.1485 0.1203 0.1203 0.1363 0.1363 0.1188 0.1187 0.1187 0.0668 0.0668
0.0767 0.0332 0.0485
free energy = -0.783787529791E+04 energy without entropy= -0.783785447115E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4422
total energy-change (2. order) : 0.9064100E+04 (-0.9278490E+03)
number of electron 416.0000000 magnetization
augmentation part 23.8381450 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 135,
dipolmoment -25.618154 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7351.379733
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -35.812411 eV
added-field ion interaction 231.796395 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3951
1.5796 1.5796 1.0483 1.0483 0.8766 0.8766 0.6306 0.6306 0.5761 0.5761
0.4617 0.4617 0.3333 0.3230 0.3230 0.2555 0.2555 0.1053 0.0509 0.0509
0.1485 0.1428 0.1428 0.1203 0.1203 0.1189 0.1292 0.1292 0.0668 0.0668
0.0767 0.0332 0.0485 0.0472
free energy = 0.122622428315E+04 energy without entropy= 0.122623456116E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4224
total energy-change (2. order) : 0.5137194E+03 (-0.3533262E+03)
number of electron 416.0000000 magnetization
augmentation part 22.0440626 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 138,
dipolmoment 11.447266 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7333.863062
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -7.150583 eV
added-field ion interaction -25.354944 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4317
2.1134 2.1134 1.2447 1.2447 0.7004 0.7004 0.6512 0.6512 0.6701 0.5605
0.5605 0.3676 0.3676 0.3511 0.2807 0.2807 0.2561 0.2561 0.1053 0.1833
0.1833 0.0509 0.0509 0.1203 0.1203 0.1554 0.1489 0.0668 0.0668 0.1189
0.1056 0.1056 0.0767 0.0332 0.0485
free energy = 0.173994373132E+04 energy without entropy= 0.173998221557E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4469
total energy-change (2. order) :-0.5182462E+04 (-0.8484044E+03)
number of electron 416.0000000 magnetization
augmentation part 27.3597625 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 119,
dipolmoment 86.133805 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8156.853727
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -404.841636 eV
added-field ion interaction 810.452443 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4243
2.2392 2.2392 1.1141 1.1141 0.7265 0.7265 0.6566 0.6566 0.6358 0.6005
0.6005 0.3668 0.3668 0.3530 0.2823 0.2823 0.2559 0.2559 0.1824 0.1824
0.1053 0.1582 0.1488 0.1203 0.1203 0.0509 0.0509 0.1189 0.0668 0.0668
0.1054 0.1054 0.0767 0.0332 0.0592 0.0485
free energy = -0.344251872824E+04 energy without entropy= -0.344250535963E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4581
total energy-change (2. order) :-0.3453459E+03 (-0.1006260E+04)
number of electron 416.0000000 magnetization
augmentation part 24.0259786 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 130,
dipolmoment -101.853716 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7477.825922
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -566.098061 eV
added-field ion interaction 2490.129175 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4145
2.1880 2.1880 1.0829 1.0829 0.7084 0.7084 0.6534 0.6534 0.6580 0.6243
0.6243 0.3679 0.3679 0.3706 0.2892 0.2892 0.2557 0.2557 0.1053 0.1768
0.1768 0.1716 0.0509 0.0509 0.1486 0.0668 0.0668 0.1203 0.1203 0.1190
0.1080 0.1080 0.1099 0.1099 0.0767 0.0332 0.0485
free energy = -0.378786462703E+04 energy without entropy= -0.378785809642E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4145
total energy-change (2. order) : 0.5167465E+04 (-0.3450620E+03)
number of electron 416.0000000 magnetization
augmentation part 21.6792636 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 136,
dipolmoment -8.931359 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7342.256736
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -4.352843 eV
added-field ion interaction 40.013552 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4261
2.4095 2.4095 0.9685 0.9685 0.7651 0.7651 0.7036 0.7036 0.6591 0.6591
0.5478 0.3729 0.3729 0.3246 0.3246 0.3053 0.3053 0.2570 0.2570 0.2638
0.1053 0.1888 0.1888 0.0509 0.0509 0.1634 0.1487 0.1203 0.1203 0.0668
0.0668 0.1189 0.1064 0.1064 0.0332 0.0767 0.0896 0.0485
free energy = 0.137960077512E+04 energy without entropy= 0.137961254308E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4060
total energy-change (2. order) : 0.6181134E+02 (-0.2021414E+03)
number of electron 416.0000000 magnetization
augmentation part 20.0171226 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 139,
dipolmoment 26.023679 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7332.161772
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -36.955179 eV
added-field ion interaction 38.080485 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4382
2.4937 2.4937 0.9801 0.9801 0.9028 0.9028 0.6794 0.6794 0.6569 0.6569
0.5434 0.5434 0.3759 0.3759 0.3173 0.3173 0.2836 0.2836 0.2909 0.2573
0.2573 0.1053 0.1800 0.1800 0.0509 0.0509 0.1203 0.1203 0.1476 0.1476
0.0668 0.0668 0.1189 0.1064 0.1064 0.0332 0.0767 0.0485 0.0928
free energy = 0.144141211775E+04 energy without entropy= 0.144142188255E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4129
total energy-change (2. order) :-0.2000086E+03 (-0.1481180E+03)
number of electron 416.0000000 magnetization
augmentation part 18.4044226 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 140,
dipolmoment 35.751659 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7334.648816
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -69.747769 eV
added-field ion interaction 167.247243 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4362
2.5176 2.5176 0.9812 0.9812 0.9474 0.9474 0.6805 0.6805 0.6664 0.6664
0.5741 0.5741 0.3760 0.3760 0.3143 0.3143 0.2907 0.2907 0.2892 0.2573
0.2573 0.1808 0.1808 0.1484 0.1484 0.1203 0.1203 0.0509 0.0509 0.1053
0.1232 0.0668 0.0668 0.1189 0.1064 0.1064 0.0767 0.0332 0.0485 0.0930
free energy = 0.124140351731E+04 energy without entropy= 0.124141632337E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4732
total energy-change (2. order) :-0.4879454E+05 (-0.2156469E+04)
number of electron 416.0000000 magnetization
augmentation part 3.0276522 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 120,
dipolmoment -481.964147 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8128.300543
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -12675.566358 eV
added-field ion interaction 26289.453204 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4313
2.5305 2.5305 1.0746 1.0746 0.8797 0.8797 0.6816 0.6816 0.6722 0.6722
0.5928 0.5928 0.3762 0.3762 0.2931 0.2931 0.3101 0.2936 0.2936 0.2571
0.2571 0.1559 0.1053 0.1800 0.1800 0.0509 0.0509 0.1203 0.1203 0.0668
0.0668 0.1064 0.1064 0.1471 0.1471 0.1189 0.0332 0.0485 0.0767 0.0949
0.0949
free energy = -0.475531344052E+05 energy without entropy= -0.475531190169E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4674
total energy-change (2. order) : 0.4506544E+05 (-0.7498733E+03)
number of electron 416.0000000 magnetization
augmentation part 20.9559814 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 131,
dipolmoment -81.604657 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7441.777308
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -363.385670 eV
added-field ion interaction 1745.868450 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4228
2.5216 2.5216 1.0815 1.0815 0.8800 0.8800 0.6818 0.6818 0.6709 0.6709
0.5964 0.5964 0.3763 0.3763 0.2928 0.2928 0.3040 0.2994 0.2994 0.2571
0.2571 0.1719 0.1053 0.0509 0.0509 0.1800 0.1800 0.0668 0.0668 0.1203
0.1203 0.1477 0.1477 0.1064 0.1064 0.1189 0.0729 0.0729 0.0332 0.0767
0.0485 0.0926
free energy = -0.248769845444E+04 energy without entropy= -0.248764649712E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4746
total energy-change (2. order) :-0.2592167E+05 (-0.1558394E+04)
number of electron 416.0000000 magnetization
augmentation part 27.9022081 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 115,
dipolmoment 416.890963 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8069.500031
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -9483.810578 eV
added-field ion interaction 22949.511814 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4242
2.5085 2.5085 1.0915 1.0915 0.8938 0.8938 0.6804 0.6804 0.6602 0.6602
0.5885 0.5885 0.3760 0.3760 0.3201 0.3201 0.2915 0.2915 0.2189 0.2189
0.2570 0.2570 0.2768 0.1053 0.1821 0.1821 0.1815 0.1815 0.0509 0.0509
0.1203 0.1203 0.1489 0.1489 0.0668 0.0668 0.1189 0.1064 0.1064 0.0767
0.0332 0.0485 0.0932
free energy = -0.284093657337E+05 energy without entropy= -0.284093657337E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4724
total energy-change (2. order) : 0.1962012E+05 (-0.1214126E+04)
number of electron 416.0000000 magnetization
augmentation part 20.6970570 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 128,
dipolmoment -152.627597 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7588.335978
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1271.171199 eV
added-field ion interaction 4659.760787 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4271
2.5607 2.5607 1.0927 1.0927 0.8722 0.8722 0.6875 0.6875 0.6759 0.6759
0.5053 0.5053 0.3772 0.3772 0.3698 0.3698 0.2530 0.3454 0.3074 0.3074
0.2782 0.2782 0.2570 0.2570 0.1053 0.2233 0.0509 0.0509 0.1815 0.1815
0.0668 0.0668 0.1203 0.1203 0.1778 0.1489 0.1489 0.1189 0.1064 0.1064
0.0767 0.0332 0.0485 0.0932
free energy = -0.878924579512E+04 energy without entropy= -0.878923721263E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4730
total energy-change (2. order) :-0.1888563E+05 (-0.1510811E+04)
number of electron 416.0000000 magnetization
augmentation part 28.8467485 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 114,
dipolmoment 374.860996 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7994.095135
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -7667.934938 eV
added-field ion interaction 19535.380865 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4096
2.0942 1.4277 1.4277 0.9838 0.9838 0.6832 0.6832 0.5536 0.5536 0.5949
0.5949 0.4043 0.4043 0.4174 0.4174 0.3824 0.3824 0.3570 0.3570 0.2303
0.2303 0.1673 0.2831 0.2831 0.1919 0.1919 0.2355 0.0569 0.0569 0.1433
0.1238 0.1238 0.0374 0.0374 0.0104 0.0010 0.0852 0.0852 0.0540 0.0540
free energy = -0.276748741297E+05 energy without entropy= -0.276748625009E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4725
total energy-change (2. order) : 0.1894423E+05 (-0.1001525E+04)
number of electron 416.0000000 magnetization
augmentation part 20.6313242 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 128,
dipolmoment -152.073134 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7588.693639
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1261.952193 eV
added-field ion interaction 4642.416351 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4124
1.9055 1.5544 1.5544 0.8435 0.8435 0.8480 0.8480 0.6413 0.6413 0.3870
0.5989 0.5989 0.3550 0.3550 0.4277 0.4277 0.4156 0.4156 0.3377 0.3377
0.2344 0.2344 0.2725 0.2725 0.2587 0.1274 0.0961 0.0961 0.0960 0.0960
0.0443 0.0443 0.0093 0.0010 0.1273 0.1273 0.0778 0.0778 0.0900 0.0900
0.0996
free energy = -0.873064091098E+04 energy without entropy= -0.873061179983E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4730
total energy-change (2. order) :-0.1903325E+05 (-0.1481696E+04)
number of electron 416.0000001 magnetization
augmentation part 30.4294470 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 114,
dipolmoment 372.277073 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7994.110612
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -7562.588835 eV
added-field ion interaction 19402.027049 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4237
1.9878 1.5981 1.5981 0.9666 0.9666 0.8479 0.8479 0.6266 0.6266 0.4316
0.5370 0.5370 0.4985 0.4985 0.3769 0.3769 0.4082 0.4082 0.3743 0.3743
0.2928 0.2928 0.1634 0.1508 0.1508 0.2729 0.1912 0.1912 0.1364 0.1364
0.0824 0.1500 0.1500 0.0182 0.0096 0.0013 0.0303 0.0303 0.1412 0.1114
0.1114 0.0918
free energy = -0.277638952509E+05 energy without entropy= -0.277638814614E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4689
total energy-change (2. order) : 0.1607533E+05 (-0.1452436E+04)
number of electron 416.0000000 magnetization
augmentation part 24.2404978 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 107,
dipolmoment 162.648803 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7538.103943
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1443.576005 eV
added-field ion interaction 5136.846716 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4141
1.9715 1.5951 1.5951 0.9575 0.9575 0.8421 0.8421 0.6261 0.6261 0.4313
0.3908 0.3908 0.5468 0.5468 0.4720 0.4720 0.3738 0.3738 0.4041 0.4041
0.1750 0.1753 0.1753 0.2935 0.2935 0.2748 0.1904 0.1904 0.1267 0.1267
0.0897 0.1587 0.1587 0.1428 0.1058 0.1058 0.1019 0.0382 0.0260 0.0198
0.0132 0.0013 0.0041
free energy = -0.116885612643E+05 energy without entropy= -0.116885393670E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4541
total energy-change (2. order) : 0.4561739E+04 (-0.8024169E+03)
number of electron 416.0000000 magnetization
augmentation part 21.8263433 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 103,
dipolmoment 97.995577 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7407.720366
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -524.023612 eV
added-field ion interaction 1936.122541 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4163
2.0542 1.5851 1.5851 0.9314 0.9314 0.8483 0.8483 0.5999 0.5999 0.4600
0.6012 0.6012 0.4036 0.4036 0.4967 0.4967 0.4044 0.4044 0.3305 0.3305
0.2151 0.2151 0.1731 0.1731 0.1084 0.2035 0.2035 0.2760 0.2760 0.2539
0.1418 0.1418 0.1889 0.1889 0.0739 0.1560 0.0183 0.0084 0.0013 0.0312
0.0312 0.1179 0.1011 0.1011
free energy = -0.712682184634E+04 energy without entropy= -0.712678842945E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4264
total energy-change (2. order) : 0.2407243E+04 (-0.3455428E+03)
number of electron 416.0000000 magnetization
augmentation part 21.1063287 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 101,
dipolmoment 70.209182 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7366.929830
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -268.983558 eV
added-field ion interaction 969.540536 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4152
2.3110 1.4077 1.4077 0.8313 0.8313 0.8903 0.7667 0.7667 0.6084 0.6084
0.5417 0.5417 0.4448 0.4448 0.4007 0.4007 0.3198 0.3198 0.2539 0.2539
0.2903 0.2242 0.2242 0.1611 0.1257 0.1257 0.2085 0.2085 0.1892 0.1136
0.1136 0.0709 0.0578 0.0578 0.0280 0.0280 0.0127 0.0127 0.0006 0.0018
free energy = -0.471957866365E+04 energy without entropy= -0.471955958739E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4108
total energy-change (2. order) : 0.1116659E+04 (-0.1419679E+03)
number of electron 416.0000000 magnetization
augmentation part 20.5504106 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 100,
dipolmoment 57.318229 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7354.358025
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -179.276529 eV
added-field ion interaction 619.823383 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4528
2.2908 1.8595 1.4740 1.4740 1.0200 1.0200 0.7898 0.4184 0.5223 0.5223
0.5814 0.5814 0.5464 0.5464 0.4851 0.4851 0.3810 0.3810 0.1730 0.2932
0.2932 0.2682 0.2682 0.2763 0.2763 0.1318 0.1318 0.1824 0.1824 0.1857
0.0607 0.0607 0.0996 0.0996 0.0147 0.0011 0.0112 0.0112 0.0692 0.0422
0.0532
free energy = -0.360291963877E+04 energy without entropy= -0.360291521732E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4726
total energy-change (2. order) :-0.4137823E+05 (-0.2224890E+04)
number of electron 416.0000000 magnetization
augmentation part 3.0281776 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 120,
dipolmoment -479.117740 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8141.888544
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -12526.288576 eV
added-field ion interaction 26133.001898 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4455
2.2535 1.8584 1.4778 1.4778 1.0371 1.0371 0.8254 0.4093 0.4962 0.4962
0.4005 0.4005 0.5741 0.5741 0.5661 0.5661 0.4838 0.4838 0.1745 0.3219
0.3219 0.2540 0.2540 0.2874 0.2874 0.1319 0.1319 0.1900 0.1900 0.1749
0.1180 0.1180 0.0551 0.0551 0.0696 0.0574 0.0408 0.0256 0.0256 0.0008
0.0016 0.0062
free energy = -0.449811523532E+05 energy without entropy= -0.449811282385E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4737
total energy-change (2. order) : 0.2835618E+05 (-0.1341705E+04)
number of electron 416.0000000 magnetization
augmentation part 24.0239335 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 109,
dipolmoment 207.875177 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7639.879949
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -2357.996593 eV
added-field ion interaction 7786.205880 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4459
2.1808 1.7681 1.4573 1.4573 0.9847 0.9847 0.8640 0.4085 0.5062 0.5062
0.6192 0.6192 0.5485 0.5485 0.5028 0.5028 0.4788 0.4788 0.2099 0.3242
0.3242 0.3189 0.3189 0.2164 0.2164 0.2368 0.2368 0.1945 0.1945 0.1808
0.1167 0.1167 0.1317 0.1317 0.0754 0.0546 0.0546 0.0464 0.0278 0.0136
0.0136 0.0012 0.0012
free energy = -0.166249677402E+05 energy without entropy= -0.166249575113E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4557
total energy-change (2. order) : 0.8030246E+04 (-0.6326636E+03)
number of electron 416.0000000 magnetization
augmentation part 19.7899250 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 104,
dipolmoment 108.636619 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7440.451462
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -644.006713 eV
added-field ion interaction 2471.236244 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4462
2.1695 1.8130 1.4709 1.4709 0.9336 0.9336 0.9090 0.6629 0.6629 0.4087
0.6337 0.6337 0.5637 0.5637 0.4599 0.4599 0.3887 0.3887 0.3510 0.3510
0.3654 0.3654 0.1911 0.3164 0.3164 0.2300 0.2300 0.1964 0.1964 0.1204
0.1204 0.1581 0.1355 0.1355 0.0784 0.0340 0.0340 0.0400 0.0400 0.0411
0.0411 0.0062 0.0011 0.0111
free energy = -0.859472192915E+04 energy without entropy= -0.859472189914E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4722
total energy-change (2. order) :-0.2305395E+05 (-0.1627192E+04)
number of electron 416.0000000 magnetization
augmentation part 4.6635914 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 122,
dipolmoment -375.594416 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8000.847495
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -7697.969083 eV
added-field ion interaction 18240.794474 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4758
2.5667 1.9212 1.9212 1.1942 0.9108 0.9108 0.6696 0.6696 0.5814 0.5814
0.5119 0.5119 0.5511 0.5511 0.5982 0.4858 0.4858 0.3232 0.3232 0.3590
0.3137 0.3137 0.2075 0.2075 0.2195 0.2195 0.1373 0.1373 0.1418 0.1338
0.1338 0.0814 0.0513 0.0513 0.0179 0.0133 0.0094 0.0094 0.0044 0.0011
free energy = -0.316486726749E+05 energy without entropy= -0.316486566374E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4756
total energy-change (2. order) : 0.1229829E+05 (-0.1097286E+04)
number of electron 416.0000000 magnetization
augmentation part 23.6070168 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 110,
dipolmoment 233.421765 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7703.628952
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -2973.175924 eV
added-field ion interaction 9428.370205 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4761
2.5435 1.5241 1.5241 1.4922 1.2369 0.7652 0.7652 0.8335 0.8335 0.5600
0.5600 0.6110 0.5592 0.5592 0.4781 0.4781 0.4679 0.4679 0.3253 0.3253
0.3180 0.3180 0.3099 0.2058 0.2058 0.2132 0.2132 0.1157 0.1157 0.1609
0.0617 0.0617 0.1148 0.0911 0.0218 0.0218 0.0337 0.0058 0.0011 0.0091
0.0091
free energy = -0.193503779144E+05 energy without entropy= -0.193503778808E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4591
total energy-change (2. order) : 0.1129272E+05 (-0.7764089E+03)
number of electron 416.0000000 magnetization
augmentation part 19.0900880 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 104,
dipolmoment 103.729054 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7444.232376
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -587.136046 eV
added-field ion interaction 2363.243912 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4945
2.5141 1.6390 1.6390 1.5982 1.2413 0.8308 0.8308 0.6902 0.6902 0.7033
0.7033 0.5228 0.5228 0.5651 0.5651 0.5570 0.5570 0.5592 0.4547 0.4547
0.2977 0.2977 0.2883 0.2883 0.2256 0.2256 0.1392 0.1392 0.1903 0.1903
0.1406 0.1406 0.1065 0.1065 0.0459 0.0459 0.0163 0.0163 0.0137 0.0137
0.0034 0.0006
free energy = -0.805765426992E+04 energy without entropy= -0.805764708232E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4722
total energy-change (2. order) : 0.3257825E+05 (-0.1340567E+04)
number of electron 416.0000000 magnetization
augmentation part 23.7323065 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 80,
dipolmoment -366.408065 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7999.006206
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -7326.017588 eV
added-field ion interaction 17790.261395 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4792
2.5318 1.7526 1.4991 1.4991 1.1414 0.8556 0.8556 0.6518 0.6518 0.6909
0.6909 0.7027 0.4701 0.4701 0.5153 0.5153 0.4791 0.4791 0.3898 0.3898
0.4326 0.4326 0.2804 0.2804 0.2948 0.2948 0.2085 0.2085 0.1557 0.1557
0.1190 0.1190 0.0873 0.0873 0.0484 0.0484 0.0329 0.0329 0.0182 0.0182
0.0147 0.0037 0.0001
free energy = 0.245206003179E+05 energy without entropy= 0.245206065867E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4608
total energy-change (2. order) :-0.1770003E+05 (-0.5778699E+03)
number of electron 416.0000000 magnetization
augmentation part 23.7323065 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 89,
dipolmoment -81.921684 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7421.585033
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -366.214599 eV
added-field ion interaction 1752.969971 eV (added to PSCEN)
free energy = 0.682057327282E+04 energy without entropy= 0.682057327282E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 1.0818
(the norm of the test charge is 1.0000)
1-135.0267 2-111.6372 3-135.0267 4-111.6371 5 -88.2476
6-158.4150 7 -88.2476 8-158.4150 9-135.0267 10-111.6372
11-135.0267 12-111.6371 13 -88.2476 14-158.4150 15 -88.2476
16-158.4150 17-135.0267 18-111.6372 19-135.0267 20-111.6371
21 -88.2476 22-158.4150 23 -88.2476 24-158.4150 25-135.0267
26-111.6372 27-135.0267 28-111.6371 29 -88.2476 30-158.4150
31 -88.2476 32-158.4150 33 -77.3225 34-100.7121 35-124.1016
36-146.7581 37 -77.3225 38-100.7121 39-124.1016 40-146.7581
41 -77.3225 42-100.7121 43-124.1016 44-146.7581 45 -77.3225
46-100.7121 47-124.1016 48-146.7581
E-fermi : 21.4074 XC(G=0): -5.8563 alpha+bet : -1.0154
Fermi energy: 21.4074383980
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -126.1296 2.00000
2 -126.1593 2.00000
3 -126.1453 2.00000
4 -125.2398 2.00000
5 -104.0497 2.00000
6 -104.0745 2.00000
7 -104.0513 2.00000
8 -104.0501 2.00000
9 -81.6567 2.00000
10 -81.6502 2.00000
11 -81.6448 2.00000
12 -81.6546 2.00000
13 -80.6597 2.00000
14 -80.6540 2.00000
15 -80.6531 2.00000
16 -80.6453 2.00000
17 -77.5309 2.00000
18 -77.5456 2.00000
19 -77.5256 2.00000
20 -77.5539 2.00000
21 -76.9332 2.00000
22 -76.9768 2.00000
23 -76.9085 2.00000
24 -76.9162 2.00000
25 -76.9665 2.00000
26 -76.0962 2.00000
27 -75.8956 2.00000
28 -75.3571 2.00000
29 -68.8781 2.00000
30 -62.6311 2.00000
31 -63.0277 2.00000
32 -58.0908 2.00000
33 -58.2685 2.00000
34 -58.2598 2.00000
35 -58.2587 2.00000
36 -58.2511 2.00000
37 -57.2581 2.00000
38 -57.2547 2.00000
39 -57.2415 2.00000
40 -57.2433 2.00000
41 -55.2701 2.00000
42 -55.1685 2.00000
43 -55.1010 2.00000
44 -54.9951 2.00000
45 -54.1594 2.00000
46 -54.1324 2.00000
47 -54.1458 2.00000
48 -54.1471 2.00000
49 -53.9122 2.00000
50 -57.0163 2.00000
51 -53.5544 2.00000
52 -54.7585 2.00000
53 -53.4572 2.00000
54 -59.4151 2.00000
55 -56.8954 2.00000
56 -49.3673 2.00000
57 -49.1245 2.00000
58 -48.4390 2.00000
59 -48.0374 2.00000
60 -47.3771 2.00000
61 -47.0465 2.00000
62 -47.2500 2.00000
63 -56.6417 2.00000
64 -46.8894 2.00000
65 -54.4940 2.00000
66 -47.7675 2.00000
67 -42.3602 2.00000
68 -53.8112 2.00000
69 -41.9250 2.00000
70 -41.5352 2.00000
71 -41.5144 2.00000
72 -41.9119 2.00000
73 -34.9177 2.00000
74 -34.9041 2.00000
75 -35.1831 2.00000
76 -38.5409 2.00000
77 -32.6729 2.00000
78 -32.5591 2.00000
79 -32.5284 2.00000
80 -32.4485 2.00000
81 -30.7887 2.00000
82 -30.7932 2.00000
83 -30.7665 2.00000
84 -30.8192 2.00000
85 -30.2804 2.00000
86 -30.1576 2.00000
87 -30.1661 2.00000
88 -30.0528 2.00000
89 -27.6833 2.00000
90 -27.5912 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
54.733 62.880 0.000 0.334 0.306 0.000 0.450 0.413
62.880 72.243 0.000 0.382 0.351 0.000 0.515 0.473
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0.413 0.473 0.000 0.021 14.323 0.000 0.028 19.378
total augmentation occupancy for first ion, spin component: 1
143.558 ******* -0.000 10.500 14.181 -0.000 -6.730 -12.123
******* 118.904 0.000 -8.488 -13.127 -0.000 5.562 11.276
0.000 -0.000 3.738 0.000 -0.000 -2.514 -0.000 0.000
10.500 -8.488 0.000 12.627 -0.397 -0.000 -9.041 0.889
14.181 -13.127 0.000 -0.397 8.930 -0.000 0.494 -7.165
-0.000 0.000 -2.514 0.000 -0.000 2.260 0.000 -0.000
-6.730 5.562 -0.000 -9.041 0.494 0.000 7.190 -0.838
-12.123 11.276 -0.000 0.889 -7.165 0.000 -0.838 6.534
------------------------ 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. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
Edisp (eV) -15.36707
E6 (eV) : -8.6573
E8 (eV) : -6.7098
% E8 : 43.66
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 456.05471 456.05471 456.05471
Ewald 99866.07965 99385.58843************ -0.00000 0.00000 0.00000
Hartree114130.68077113434.71116************ 0.00000 -0.00000 -0.00000
E(xc) -1746.86455 -1738.84930 -1724.10178 0.00000 -0.00000 0.00000
Local ************************217580.79772 -0.00000 -0.00000 0.00000
n-local 2456.62142 2187.35859 2811.79179 -6.59487 1.96204 1.17663
augment 108.18019 53.28189 -75.28105 -0.00000 0.00000 -0.00003
Kinetic 9581.66858 7857.93735 7809.94431 -5.34641 7.11542 -0.67359
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -14.86476 -14.78637 -5.50822 0.00000 -0.00000 -0.00000
-------------------------------------------------------------------------------------
Total 2623.12365 1546.62832 3477.35022 0.00000 0.00000 0.00000
in kB 1582.64851 933.15045 2098.04183 0.00000 0.00000 0.00000
external pressure = 1537.95 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 520.00
volume of cell : 2655.49
direct lattice vectors reciprocal lattice vectors
10.955200000 0.000000000 0.000000000 0.091280853 0.000000000 0.000000000
0.000000000 12.650000000 0.000000000 0.000000000 0.079051383 0.000000000
0.000000000 0.000000000 19.161700000 0.000000000 0.000000000 0.052187436
length of vectors
10.955200000 12.650000000 19.161700000 0.091280853 0.079051383 0.052187436
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.410E+01 -.677E-13 0.117E+04 -.431E+02 -.711E-14 -.111E+04 -.151E+02 -.867E-17 -.498E+02 0.736E+00 0.430E-11 -.652E+02
0.410E+01 -.317E-12 0.117E+04 -.431E+02 0.355E-14 -.111E+04 -.151E+02 -.278E-16 -.498E+02 0.736E+00 0.169E-11 -.652E+02
0.410E+01 0.115E-12 -.117E+04 -.431E+02 -.213E-13 0.111E+04 -.151E+02 -.260E-17 0.498E+02 0.736E+00 0.326E-10 0.652E+02
0.410E+01 0.169E-14 -.117E+04 -.431E+02 0.391E-13 0.111E+04 -.151E+02 -.208E-16 0.498E+02 0.736E+00 0.306E-10 0.652E+02
0.410E+01 0.435E-11 0.117E+04 -.431E+02 0.462E-13 -.111E+04 -.151E+02 -.173E-17 -.498E+02 0.736E+00 0.544E-11 -.652E+02
0.410E+01 -.428E-12 0.117E+04 -.431E+02 0.284E-13 -.111E+04 -.151E+02 -.139E-16 -.498E+02 0.736E+00 0.136E-11 -.652E+02
0.410E+01 0.437E-11 -.117E+04 -.431E+02 -.213E-13 0.111E+04 -.151E+02 0.520E-17 0.498E+02 0.736E+00 0.382E-10 0.652E+02
0.410E+01 -.649E-12 -.117E+04 -.431E+02 0.142E-13 0.111E+04 -.151E+02 0.347E-17 0.498E+02 0.736E+00 0.346E-10 0.652E+02
0.410E+01 0.541E-12 0.117E+04 -.431E+02 -.355E-14 -.111E+04 -.151E+02 -.295E-16 -.498E+02 0.736E+00 0.212E-11 -.652E+02
0.410E+01 0.293E-12 0.117E+04 -.431E+02 0.688E-15 -.111E+04 -.151E+02 -.278E-16 -.498E+02 0.736E+00 0.419E-11 -.652E+02
0.410E+01 0.123E-11 -.117E+04 -.431E+02 0.355E-14 0.111E+04 -.151E+02 -.442E-16 0.498E+02 0.736E+00 0.324E-10 0.652E+02
0.410E+01 -.363E-12 -.117E+04 -.431E+02 0.388E-13 0.111E+04 -.151E+02 -.330E-16 0.498E+02 0.736E+00 0.363E-10 0.652E+02
0.410E+01 -.786E-12 0.117E+04 -.431E+02 -.320E-13 -.111E+04 -.151E+02 0.347E-17 -.498E+02 0.736E+00 0.529E-11 -.652E+02
0.410E+01 -.262E-11 0.117E+04 -.431E+02 0.504E-13 -.111E+04 -.151E+02 -.347E-17 -.498E+02 0.736E+00 0.730E-11 -.652E+02
0.410E+01 -.288E-11 -.117E+04 -.431E+02 -.355E-14 0.111E+04 -.151E+02 -.104E-16 0.498E+02 0.736E+00 0.376E-10 0.652E+02
0.410E+01 -.168E-11 -.117E+04 -.431E+02 0.313E-13 0.111E+04 -.151E+02 -.347E-17 0.498E+02 0.736E+00 0.366E-10 0.652E+02
0.410E+01 0.178E-12 0.117E+04 -.431E+02 0.284E-13 -.111E+04 -.151E+02 -.208E-16 -.498E+02 0.736E+00 0.339E-11 -.652E+02
0.410E+01 0.331E-12 0.117E+04 -.431E+02 0.320E-13 -.111E+04 -.151E+02 -.260E-17 -.498E+02 0.736E+00 0.299E-11 -.652E+02
0.410E+01 -.924E-12 -.117E+04 -.431E+02 0.355E-13 0.111E+04 -.151E+02 -.139E-16 0.498E+02 0.736E+00 0.329E-10 0.652E+02
0.410E+01 -.655E-12 -.117E+04 -.431E+02 0.355E-13 0.111E+04 -.151E+02 -.694E-17 0.498E+02 0.736E+00 0.345E-10 0.652E+02
0.410E+01 -.110E-11 0.117E+04 -.431E+02 0.213E-13 -.111E+04 -.151E+02 0.347E-17 -.498E+02 0.736E+00 0.233E-11 -.652E+02
0.410E+01 0.576E-12 0.117E+04 -.431E+02 0.426E-13 -.111E+04 -.151E+02 -.208E-16 -.498E+02 0.736E+00 0.335E-11 -.652E+02
0.410E+01 0.447E-11 -.117E+04 -.431E+02 0.426E-13 0.111E+04 -.151E+02 -.954E-17 0.498E+02 0.736E+00 0.272E-10 0.652E+02
0.410E+01 0.681E-12 -.117E+04 -.431E+02 -.142E-13 0.111E+04 -.151E+02 -.173E-16 0.498E+02 0.736E+00 0.304E-10 0.652E+02
0.410E+01 0.321E-12 0.117E+04 -.431E+02 -.711E-13 -.111E+04 -.151E+02 0.694E-17 -.498E+02 0.736E+00 0.102E-11 -.652E+02
0.410E+01 0.650E-12 0.117E+04 -.431E+02 0.162E-15 -.111E+04 -.151E+02 0.165E-16 -.498E+02 0.736E+00 0.201E-11 -.652E+02
0.410E+01 0.196E-11 -.117E+04 -.431E+02 -.497E-13 0.111E+04 -.151E+02 0.867E-18 0.498E+02 0.736E+00 0.321E-10 0.652E+02
0.410E+01 -.588E-12 -.117E+04 -.431E+02 -.214E-13 0.111E+04 -.151E+02 0.139E-16 0.498E+02 0.736E+00 0.287E-10 0.652E+02
0.410E+01 0.549E-11 0.117E+04 -.431E+02 -.426E-13 -.111E+04 -.151E+02 -.208E-16 -.498E+02 0.736E+00 -.246E-11 -.652E+02
0.410E+01 0.166E-11 0.117E+04 -.431E+02 -.102E-15 -.111E+04 -.151E+02 -.243E-16 -.498E+02 0.736E+00 -.106E-11 -.652E+02
0.410E+01 0.618E-11 -.117E+04 -.431E+02 -.497E-13 0.111E+04 -.151E+02 -.237E-16 0.498E+02 0.736E+00 0.268E-10 0.652E+02
0.410E+01 -.169E-11 -.117E+04 -.431E+02 0.215E-13 0.111E+04 -.151E+02 -.312E-16 0.498E+02 0.736E+00 0.285E-10 0.652E+02
-.207E+03 -.452E-11 0.428E-06 0.862E+02 -.782E-13 0.402E-11 0.852E+01 -.398E-16 -.269E-16 0.588E+02 0.159E-09 0.766E-05
-.207E+03 -.283E-12 0.428E-06 0.862E+02 -.284E-13 0.398E-11 0.852E+01 -.139E-16 -.173E-17 0.588E+02 0.145E-09 0.766E-05
-.207E+03 0.250E-11 0.428E-06 0.862E+02 -.355E-13 0.398E-11 0.852E+01 -.104E-16 0.165E-16 0.588E+02 0.152E-09 0.766E-05
-.207E+03 -.142E-11 0.428E-06 0.862E+02 -.568E-13 0.397E-11 0.852E+01 -.507E-16 -.312E-16 0.588E+02 0.150E-09 0.766E-05
-.207E+03 -.147E-10 0.428E-06 0.862E+02 -.185E-12 0.403E-11 0.852E+01 -.208E-16 -.659E-16 0.588E+02 0.157E-09 0.766E-05
-.207E+03 0.414E-11 0.428E-06 0.862E+02 0.701E-13 0.398E-11 0.852E+01 0.252E-16 -.294E-16 0.588E+02 0.153E-09 0.766E-05
-.207E+03 0.706E-11 0.428E-06 0.862E+02 -.142E-13 0.398E-11 0.852E+01 0.312E-16 -.347E-17 0.588E+02 0.148E-09 0.766E-05
-.207E+03 -.906E-11 0.428E-06 0.862E+02 -.306E-13 0.397E-11 0.852E+01 0.520E-17 0.630E-17 0.588E+02 0.162E-09 0.766E-05
-.207E+03 0.178E-10 0.428E-06 0.862E+02 -.853E-13 0.404E-11 0.852E+01 0.278E-16 -.208E-16 0.588E+02 0.140E-09 0.766E-05
-.207E+03 -.125E-10 0.428E-06 0.862E+02 0.426E-13 0.398E-11 0.852E+01 -.672E-17 0.564E-17 0.588E+02 0.151E-09 0.766E-05
-.207E+03 -.277E-11 0.428E-06 0.862E+02 -.853E-13 0.399E-11 0.852E+01 0.000E+00 0.139E-16 0.588E+02 0.148E-09 0.766E-05
-.207E+03 0.340E-11 0.428E-06 0.862E+02 0.000E+00 0.398E-11 0.852E+01 -.295E-16 0.121E-16 0.588E+02 0.145E-09 0.766E-05
-.207E+03 0.670E-11 0.428E-06 0.862E+02 0.568E-13 0.404E-11 0.852E+01 0.694E-17 -.529E-16 0.588E+02 0.135E-09 0.766E-05
-.207E+03 0.429E-11 0.428E-06 0.862E+02 0.507E-16 0.399E-11 0.852E+01 0.130E-16 -.207E-16 0.588E+02 0.143E-09 0.766E-05
-.207E+03 0.597E-11 0.428E-06 0.862E+02 -.171E-12 0.399E-11 0.852E+01 0.590E-16 0.208E-16 0.588E+02 0.144E-09 0.766E-05
-.207E+03 0.106E-10 0.428E-06 0.862E+02 -.569E-13 0.398E-11 0.852E+01 -.451E-16 -.577E-16 0.588E+02 0.135E-09 0.766E-05
-----------------------------------------------------------------------------------------------
-.318E+04 0.359E-10 0.147E-03 -.654E-12 -.479E-12 -.113E-11 -.348E+03 -.414E-15 -.114E-12 0.964E+03 0.293E-08 -.205E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.98104 1.58125 -0.03744 0.032828 -0.000000 -51.040135
-0.75776 -0.00000 -0.03744 0.032828 -0.000000 -51.040135
1.98104 1.58125 3.19912 0.032828 -0.000000 51.040135
-0.75776 -0.00000 3.19912 0.032828 -0.000000 51.040135
7.45864 1.58125 -0.03744 0.032828 -0.000000 -51.040135
4.71984 0.00000 -0.03744 0.032828 -0.000000 -51.040135
7.45864 1.58125 3.19912 0.032828 -0.000000 51.040135
4.71984 -0.00000 3.19912 0.032828 -0.000000 51.040135
1.98104 4.74375 -0.03744 0.032828 -0.000000 -51.040135
-0.75776 3.16250 -0.03744 0.032828 -0.000000 -51.040135
1.98104 4.74375 3.19912 0.032828 -0.000000 51.040135
-0.75776 3.16250 3.19912 0.032828 -0.000000 51.040135
7.45864 4.74375 -0.03744 0.032828 0.000000 -51.040135
4.71984 3.16250 -0.03744 0.032828 0.000000 -51.040135
7.45864 4.74375 3.19912 0.032828 0.000000 51.040135
4.71984 3.16250 3.19912 0.032828 0.000000 51.040135
1.98104 7.90625 -0.03744 0.032828 -0.000000 -51.040135
-0.75776 6.32500 -0.03744 0.032828 -0.000000 -51.040135
1.98104 7.90625 3.19912 0.032828 -0.000000 51.040135
-0.75776 6.32500 3.19912 0.032828 -0.000000 51.040135
7.45864 7.90625 -0.03744 0.032828 0.000000 -51.040135
4.71984 6.32500 -0.03744 0.032828 -0.000000 -51.040135
7.45864 7.90625 3.19912 0.032828 0.000000 51.040135
4.71984 6.32500 3.19912 0.032828 -0.000000 51.040135
1.98104 11.06875 -0.03744 0.032828 -0.000000 -51.040135
-0.75776 9.48750 -0.03744 0.032828 0.000000 -51.040135
1.98104 11.06875 3.19912 0.032828 -0.000000 51.040135
-0.75776 9.48750 3.19912 0.032828 0.000000 51.040135
7.45864 11.06875 -0.03744 0.032828 0.000000 -51.040135
4.71984 9.48750 -0.03744 0.032828 -0.000000 -51.040135
7.45864 11.06875 3.19912 0.032828 0.000000 51.040135
4.71984 9.48750 3.19912 0.032828 -0.000000 51.040135
7.72351 1.58125 1.58084 -0.065655 -0.000000 0.000000
10.46231 -0.00000 1.58084 -0.065655 -0.000000 0.000000
2.24591 1.58125 1.58084 -0.065655 -0.000000 0.000000
4.98471 -0.00000 1.58084 -0.065655 -0.000000 0.000000
7.72351 4.74375 1.58084 -0.065655 -0.000000 0.000000
10.46231 3.16250 1.58084 -0.065655 0.000000 0.000000
2.24591 4.74375 1.58084 -0.065655 -0.000000 0.000000
4.98471 3.16250 1.58084 -0.065655 0.000000 0.000000
7.72351 7.90625 1.58084 -0.065655 0.000000 0.000000
10.46231 6.32500 1.58084 -0.065655 0.000000 0.000000
2.24591 7.90625 1.58084 -0.065655 -0.000000 0.000000
4.98471 6.32500 1.58084 -0.065655 0.000000 0.000000
7.72351 11.06875 1.58084 -0.065655 0.000000 0.000000
10.46231 9.48750 1.58084 -0.065655 -0.000000 0.000000
2.24591 11.06875 1.58084 -0.065655 0.000000 0.000000
4.98471 9.48750 1.58084 -0.065655 -0.000000 0.000000
-----------------------------------------------------------------------------------
total drift: -2565.323731 0.000000 -0.000057
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = 6805.2061994245 eV
energy without entropy= 6805.2061994245 energy(sigma->0) = 6805.20619942
d Force =-0.1575135E+04[ 0.902E+02,-0.324E+04] d Energy =-0.1170214E+05 0.101E+05
d Force = 0.6838821E+03[-0.237E+03, 0.160E+04] d Ewald =-0.9360794E+03 0.162E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change:11702.144459 1 .order-9796.592715************ -78.681113
(g-gl).g = 0.195E+05 g.g = 0.195E+05 gl.gl = 0.000E+00
g(Force) = 0.195E+05 g(Stress)= 0.000E+00 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 1.00405 (harmonic = 1.00405) maximal distance =6.28813165
next E =-14693.690235 (d E =**********)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 3 -------------------------------------------
--------------------------------------- Iteration 3( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6024
total energy-change (2. order) :-0.3544840E+05 (-0.1910970E+05)
number of electron 416.0000000 magnetization
augmentation part 37.4820971 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 86,
dipolmoment -146.443387 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7576.602816
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1170.246738 eV
added-field ion interaction 4516.874280 eV (added to PSCEN)
free energy = -0.109277976940E+05 energy without entropy= -0.109277815166E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4072
total energy-change (2. order) :-0.9254489E+04 (-0.5727577E+04)
number of electron 416.0000000 magnetization
augmentation part 58.6332655 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 70,
dipolmoment 292.631269 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7835.462988
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -4672.823425 eV
added-field ion interaction 13432.351559 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6517
0.6517
free energy = -0.201822869998E+05 energy without entropy= -0.201822769416E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3892
total energy-change (2. order) :-0.4640671E+04 (-0.3055127E+04)
number of electron 415.9999999 magnetization
augmentation part 28.2264619 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 83,
dipolmoment -250.146613 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7769.257354
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -3414.500349 eV
added-field ion interaction 9986.623864 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1700
1.1700 1.1700
free energy = -0.248229582032E+05 energy without entropy= -0.248229103825E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4388
total energy-change (2. order) : 0.2751274E+05 (-0.1624861E+04)
number of electron 415.9999999 magnetization
augmentation part 25.2952065 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 91,
dipolmoment 9.913340 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7338.068331
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -5.362631 eV
added-field ion interaction -228.580718 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1103
1.2119 1.0595 1.0595
free energy = 0.268978656557E+04 energy without entropy= 0.268980402094E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4182
total energy-change (2. order) :-0.5371811E+04 (-0.1168225E+04)
number of electron 415.9999999 magnetization
augmentation part 11.2160518 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 54,
dipolmoment 52.888626 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7314.629915
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -152.637936 eV
added-field ion interaction -114.911019 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0657
0.9319 0.9319 1.5504 0.8487
free energy = -0.268202410063E+04 energy without entropy= -0.268201194498E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) :-0.4819538E+03 (-0.4907736E+03)
number of electron 415.9999998 magnetization
augmentation part 8.6427697 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 55,
dipolmoment 53.388677 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7311.657878
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -155.537896 eV
added-field ion interaction 52.974360 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0191
0.8795 0.8795 1.0534 1.1415 1.1415
free energy = -0.316397788327E+04 energy without entropy= -0.316396458623E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4311
total energy-change (2. order) : 0.1527186E+04 (-0.2109985E+03)
number of electron 415.9999998 magnetization
augmentation part 14.3716611 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 56,
dipolmoment 41.123815 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7320.076654
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -92.283639 eV
added-field ion interaction 174.179326 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0007
0.9355 0.9355 1.1466 1.1466 1.0206 0.8193
free energy = -0.163679203986E+04 energy without entropy= -0.163677543206E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4211
total energy-change (2. order) : 0.1379972E+04 (-0.1850937E+03)
number of electron 415.9999998 magnetization
augmentation part 21.3415931 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 56,
dipolmoment 25.306278 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7321.945142
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -34.945757 eV
added-field ion interaction 112.666972 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8906
0.9479 0.9479 1.0082 1.0082 0.7788 0.7714 0.7714
free energy = -0.256820221027E+03 energy without entropy= -0.256790650975E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4413
total energy-change (2. order) :-0.3519950E+04 (-0.7254234E+03)
number of electron 415.9999999 magnetization
augmentation part 23.3509833 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 35,
dipolmoment 67.850829 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8190.668905
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -251.216539 eV
added-field ion interaction 620.118101 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8006
0.9747 0.9747 0.9631 0.9631 0.7702 0.7780 0.7780 0.2033
free energy = -0.377677050092E+04 energy without entropy= -0.377674598004E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4527
total energy-change (2. order) : 0.3777444E+04 (-0.1278106E+04)
number of electron 415.9999998 magnetization
augmentation part 35.0254945 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 45,
dipolmoment -80.653063 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7507.334755
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -354.960187 eV
added-field ion interaction 2207.642647 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7125
0.9715 0.9715 0.9623 0.9623 0.8051 0.7306 0.7306 0.2351 0.0434
free energy = 0.673171349597E+00 energy without entropy= 0.695588400775E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4136
total energy-change (2. order) : 0.3326443E+03 (-0.2879721E+03)
number of electron 415.9999998 magnetization
augmentation part 28.6328341 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 50,
dipolmoment -13.277367 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7331.332627
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -9.619706 eV
added-field ion interaction 133.350980 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6632
0.9735 0.9735 0.9654 0.9654 0.8097 0.7835 0.7835 0.1898 0.1057 0.0824
free energy = 0.333317506293E+03 energy without entropy= 0.333346190372E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4263
total energy-change (2. order) :-0.1353881E+03 (-0.1103203E+03)
number of electron 415.9999998 magnetization
augmentation part 23.1987571 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 53,
dipolmoment 6.130262 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7312.351176
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -2.050671 eV
added-field ion interaction -48.902306 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6179
0.9658 0.9658 0.9784 0.9784 0.8581 0.7744 0.7744 0.2188 0.2171 0.0615
0.0046
free energy = 0.197929392170E+03 energy without entropy= 0.197953200724E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4289
total energy-change (2. order) :-0.2573915E+03 (-0.7521110E+02)
number of electron 415.9999998 magnetization
augmentation part 19.0802337 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 54,
dipolmoment 13.680427 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7312.375503
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -10.212621 eV
added-field ion interaction -35.244599 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5776
0.9607 0.9607 0.9201 0.9201 0.8963 0.6160 0.6160 0.3467 0.3467 0.2984
0.0404 0.0092
free energy = -0.594620674222E+02 energy without entropy= -0.594349488272E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4278
total energy-change (2. order) :-0.1583360E+03 (-0.5316750E+02)
number of electron 415.9999998 magnetization
augmentation part 18.5860815 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 55,
dipolmoment 17.561938 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7318.511454
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -16.829949 eV
added-field ion interaction 19.709434 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5772
0.9382 0.9382 0.9614 0.9614 0.9241 0.6192 0.6192 0.4351 0.4351 0.4100
0.2145 0.0375 0.0091
free energy = -0.217798059785E+03 energy without entropy= -0.217756307039E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4504
total energy-change (2. order) : 0.4935982E+01 (-0.4032408E+02)
number of electron 415.9999998 magnetization
augmentation part 17.5771017 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 55,
dipolmoment 17.526355 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7321.761457
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -16.761818 eV
added-field ion interaction 19.676395 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6969
1.3191 1.3191 0.8956 0.8956 1.0754 1.0754 0.9171 0.6506 0.6506 0.3125
0.3125 0.2859 0.0377 0.0091
free energy = -0.212862077298E+03 energy without entropy= -0.212842770833E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4129
total energy-change (2. order) :-0.5996251E+02 (-0.1824993E+03)
number of electron 415.9999998 magnetization
augmentation part 20.5891664 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 34,
dipolmoment 18.335350 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8153.718583
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -18.344941 eV
added-field ion interaction 125.638180 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6513
1.3139 1.3139 0.8949 0.8949 1.0760 1.0760 0.9172 0.6514 0.6514 0.3134
0.3134 0.2861 0.0377 0.0205 0.0091
free energy = -0.272824592263E+03 energy without entropy= -0.272801517407E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4633
total energy-change (2. order) :-0.1104268E+04 (-0.9380126E+03)
number of electron 415.9999998 magnetization
augmentation part 27.6522653 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 44,
dipolmoment -118.495871 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7573.953621
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -766.203872 eV
added-field ion interaction 3632.736668 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6145
1.3131 1.3131 0.8936 0.8936 1.0863 1.0863 0.9178 0.6190 0.6190 0.3239
0.3239 0.2965 0.0377 0.0682 0.0307 0.0091
free energy = -0.137709289336E+04 energy without entropy= -0.137708660023E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4309
total energy-change (2. order) : 0.1181295E+04 (-0.2682841E+03)
number of electron 415.9999998 magnetization
augmentation part 22.9569740 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 49,
dipolmoment -33.774966 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7355.209913
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -62.248335 eV
added-field ion interaction 506.857807 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5959
1.3577 1.3577 0.8989 0.8989 1.0880 1.0880 0.9157 0.6414 0.6414 0.3323
0.3323 0.2995 0.1021 0.1021 0.0377 0.0091 0.0285
free energy = -0.195797967489E+03 energy without entropy= -0.195758303180E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4744
total energy-change (2. order) :-0.3474292E+05 (-0.1061357E+04)
number of electron 415.9999999 magnetization
augmentation part 18.0707978 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 31,
dipolmoment 392.694388 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8076.245071
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -8414.867832 eV
added-field ion interaction 21488.748189 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5624
1.3456 1.3456 0.8982 0.8982 1.0875 1.0875 0.9195 0.6358 0.6358 0.3338
0.3338 0.3004 0.1104 0.1104 0.0377 0.0047 0.0091 0.0288
free energy = -0.349387162136E+05 energy without entropy= -0.349387014962E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4690
total energy-change (2. order) : 0.3278661E+05 (-0.1126638E+04)
number of electron 415.9999998 magnetization
augmentation part 29.7854443 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 43,
dipolmoment -151.826821 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7647.331849
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1257.867534 eV
added-field ion interaction 5125.796290 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5396
1.3313 1.3313 0.8903 0.8903 1.0690 1.0690 0.7974 0.6503 0.6503 0.3243
0.3243 0.2841 0.2056 0.2056 0.1247 0.0377 0.0292 0.0091 0.0286
free energy = -0.215210588879E+04 energy without entropy= -0.215209598383E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4363
total energy-change (2. order) : 0.1812670E+04 (-0.4821036E+03)
number of electron 415.9999998 magnetization
augmentation part 24.0310070 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 49,
dipolmoment -38.539531 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7357.706059
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -81.049577 eV
added-field ion interaction 587.063357 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5128
1.3268 1.3268 1.0658 1.0658 0.8882 0.8882 0.8033 0.6463 0.6463 0.3242
0.3242 0.2891 0.2109 0.2109 0.0702 0.0702 0.0377 0.0227 0.0293 0.0091
free energy = -0.339435879702E+03 energy without entropy= -0.339413570903E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4129
total energy-change (2. order) : 0.3169624E+03 (-0.8891236E+02)
number of electron 415.9999998 magnetization
augmentation part 24.7786639 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 52,
dipolmoment -16.886636 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7327.020498
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -15.560523 eV
added-field ion interaction 105.143909 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5239
1.3235 1.3235 1.0280 1.0280 0.8771 0.8771 0.7598 0.6364 0.6364 0.4378
0.4378 0.3507 0.3507 0.3072 0.3072 0.1093 0.1093 0.0377 0.0254 0.0091
0.0293
free energy = -0.224734902219E+02 energy without entropy= -0.224655762674E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4304
total energy-change (2. order) : 0.7093033E+02 (-0.4522063E+02)
number of electron 415.9999998 magnetization
augmentation part 24.4455620 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 53,
dipolmoment -9.881954 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7325.602175
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -5.328728 eV
added-field ion interaction 31.034802 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5493
1.3149 1.3149 0.8944 0.8944 1.0400 1.0400 0.6679 0.7727 0.7727 0.5343
0.5343 0.4490 0.4490 0.3805 0.3805 0.3170 0.1136 0.1136 0.0293 0.0091
0.0377 0.0254
free energy = 0.484568399651E+02 energy without entropy= 0.484855055457E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4257
total energy-change (2. order) : 0.3517591E+02 (-0.3441587E+02)
number of electron 415.9999998 magnetization
augmentation part 23.5606898 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 54,
dipolmoment -1.685494 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7326.682285
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.155022 eV
added-field ion interaction -4.022868 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5360
1.3137 1.3137 1.0372 1.0372 0.8919 0.8919 0.7386 0.7657 0.7657 0.5711
0.5711 0.3727 0.3727 0.4198 0.4198 0.3395 0.1775 0.1133 0.1133 0.0293
0.0091 0.0377 0.0254
free energy = 0.836327475745E+02 energy without entropy= 0.836547669587E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4426
total energy-change (2. order) :-0.2412701E+02 (-0.2368531E+02)
number of electron 415.9999998 magnetization
augmentation part 22.9321173 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 54,
dipolmoment -1.400696 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7326.762850
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.107060 eV
added-field ion interaction -4.601543 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5510
1.3152 1.3152 0.9026 0.9026 1.0486 1.0486 0.6390 0.6390 0.7981 0.7981
0.6021 0.6021 0.3826 0.3826 0.4813 0.3674 0.3674 0.3033 0.1132 0.1132
0.0377 0.0293 0.0254 0.0091
free energy = 0.595057347664E+02 energy without entropy= 0.595079985291E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4499
total energy-change (2. order) :-0.1973029E+02 (-0.1918418E+02)
number of electron 415.9999998 magnetization
augmentation part 22.5318770 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 54,
dipolmoment -1.503603 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7326.791294
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.123369 eV
added-field ion interaction -4.392448 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5793
1.3326 1.3326 1.1146 0.8983 0.8983 0.8582 0.8582 0.9940 0.9940 0.7731
0.7731 0.4828 0.4828 0.4674 0.4674 0.3990 0.3990 0.3358 0.2924 0.1132
0.1132 0.0293 0.0091 0.0377 0.0254
free energy = 0.397754487645E+02 energy without entropy= 0.397922390715E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4019
total energy-change (2. order) :-0.5382310E+03 (-0.4200906E+02)
number of electron 415.9999998 magnetization
augmentation part 20.2412496 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 75,
dipolmoment -19.892042 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8129.727542
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -21.592187 eV
added-field ion interaction -44.627643 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5818
1.4170 1.4170 1.1784 0.8966 0.8966 0.8579 0.8579 0.9517 0.9517 0.7863
0.7863 0.6644 0.6644 0.4362 0.4362 0.3930 0.3930 0.3311 0.2898 0.1941
0.1132 0.1132 0.0377 0.0293 0.0091 0.0254
free energy = -0.498455576771E+03 energy without entropy= -0.498446234544E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4710
total energy-change (2. order) :-0.1196595E+05 (-0.1924198E+04)
number of electron 415.9999999 magnetization
augmentation part 17.6755461 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 65,
dipolmoment 146.332900 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7544.325650
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1168.481577 eV
added-field ion interaction 4579.785267 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5640
1.2323 1.3796 1.3796 0.9372 0.9372 0.8526 0.8526 0.9433 0.9433 0.8665
0.8665 0.6292 0.6292 0.4318 0.4318 0.3923 0.3923 0.3191 0.2631 0.2170
0.1132 0.1132 0.0293 0.0377 0.0091 0.0037 0.0254
free energy = -0.124644067123E+05 energy without entropy= -0.124643995807E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4526
total energy-change (2. order) : 0.1414059E+05 (-0.1801679E+03)
number of electron 415.9999998 magnetization
augmentation part 25.1057594 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 102,
dipolmoment 59.708303 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7397.541984
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -194.539307 eV
added-field ion interaction 996.891559 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5549
1.3074 1.3479 1.3479 0.9648 0.9648 0.8718 0.8718 0.9376 0.9376 0.8565
0.8565 0.5878 0.5878 0.5210 0.3904 0.3904 0.3968 0.3968 0.3067 0.1132
0.1132 0.1713 0.1713 0.0293 0.0091 0.0377 0.0233 0.0254
free energy = 0.167618731106E+04 energy without entropy= 0.167620931800E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4746
total energy-change (2. order) :-0.5240112E+05 (-0.3850828E+04)
number of electron 415.9999999 magnetization
augmentation part 8.3976477 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 78,
dipolmoment -467.795024 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8163.496318
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -11941.231122 eV
added-field ion interaction 25675.025895 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5342
1.2963 1.3263 1.3263 0.9765 0.9765 0.8705 0.8705 0.8941 0.8941 0.9085
0.9085 0.5684 0.5331 0.5331 0.3916 0.3916 0.3861 0.3861 0.3063 0.1132
0.1132 0.1638 0.1638 0.0726 0.0293 0.0091 0.0377 0.0206 0.0254
free energy = -0.507249305497E+05 energy without entropy= -0.507249249785E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4681
total energy-change (2. order) : 0.4122627E+05 (-0.1613299E+04)
number of electron 415.9999999 magnetization
augmentation part 28.7972702 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 87,
dipolmoment -120.094567 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7507.865813
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -787.017938 eV
added-field ion interaction 3338.638244 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5160
1.3032 1.3063 1.3063 0.9628 0.9628 0.8624 0.8624 0.9129 0.9129 0.9001
0.9001 0.5114 0.5114 0.3945 0.3945 0.4268 0.4188 0.4188 0.2993 0.1132
0.1132 0.1610 0.1610 0.1369 0.1022 0.0293 0.0091 0.0377 0.0217 0.0254
free energy = -0.949865737547E+04 energy without entropy= -0.949864334014E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4738
total energy-change (2. order) :-0.1621817E+05 (-0.5559145E+04)
number of electron 415.9999999 magnetization
augmentation part 29.1965741 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 71,
dipolmoment 335.866292 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7917.056940
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -6155.605044 eV
added-field ion interaction 16397.515250 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4975
1.2942 1.3068 1.3068 0.9692 0.9692 0.8685 0.8685 0.9163 0.9163 0.8788
0.8788 0.5030 0.5030 0.5237 0.3945 0.3945 0.3784 0.3784 0.3028 0.1132
0.1132 0.1522 0.1522 0.1033 0.1033 0.0293 0.0105 0.0091 0.0377 0.0254
0.0216
free energy = -0.257168298977E+05 energy without entropy= -0.257168159354E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4727
total energy-change (2. order) : 0.1745666E+05 (-0.1805490E+04)
number of electron 415.9999998 magnetization
augmentation part 19.5272201 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 63,
dipolmoment 109.034422 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7482.076978
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -648.731753 eV
added-field ion interaction 2773.711122 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4784
1.2724 1.3063 1.3063 0.9406 0.9406 0.8595 0.8595 0.9294 0.9294 0.8693
0.8693 0.5154 0.5154 0.3940 0.3940 0.4410 0.3833 0.3833 0.2953 0.1132
0.1132 0.1587 0.1587 0.0914 0.0914 0.0545 0.0293 0.0377 0.0254 0.0216
0.0091 0.0005
free energy = -0.826017359842E+04 energy without entropy= -0.826016357513E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4513
total energy-change (2. order) : 0.6535737E+04 (-0.3407237E+03)
number of electron 415.9999998 magnetization
augmentation part 28.7210081 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 59,
dipolmoment 40.682347 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7378.159658
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -90.312927 eV
added-field ion interaction 566.320244 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4719
1.3014 1.3006 1.3006 0.9515 0.9515 0.8690 0.8690 0.9223 0.9223 0.8509
0.8509 0.5141 0.5141 0.4434 0.4434 0.3951 0.3951 0.3185 0.2620 0.2620
0.1949 0.1949 0.1132 0.1132 0.0780 0.0589 0.0589 0.0293 0.0091 0.0377
0.0008 0.0215 0.0254
free energy = -0.172443616285E+04 energy without entropy= -0.172442518332E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4183
total energy-change (2. order) : 0.7317421E+03 (-0.6564366E+02)
number of electron 415.9999998 magnetization
augmentation part 22.7765380 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 57,
dipolmoment 27.913359 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7337.987060
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -42.516952 eV
added-field ion interaction 216.290479 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4677
1.2962 1.2861 1.2861 0.9701 0.9701 0.8669 0.8669 0.9126 0.9126 0.8512
0.8512 0.5086 0.5086 0.4635 0.4635 0.3962 0.3962 0.3120 0.2765 0.2765
0.2018 0.2441 0.2441 0.1132 0.1132 0.0293 0.0689 0.0689 0.0091 0.0008
0.0519 0.0215 0.0254 0.0377
free energy = -0.992694074894E+03 energy without entropy= -0.992693492797E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4242
total energy-change (2. order) : 0.4844515E+03 (-0.2466368E+02)
number of electron 415.9999998 magnetization
augmentation part 24.0982000 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 56,
dipolmoment 19.820841 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7334.125813
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -21.437891 eV
added-field ion interaction 91.334819 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5313
1.6404 1.6404 1.3471 0.9451 0.9451 1.0848 1.0848 0.9420 0.9420 0.8668
0.8668 0.6101 0.6101 0.5950 0.5950 0.4865 0.4865 0.3828 0.3828 0.3768
0.3768 0.3084 0.2698 0.2698 0.1132 0.1132 0.0712 0.0712 0.0293 0.0091
0.0008 0.0484 0.0377 0.0215 0.0254
free energy = -0.508242537190E+03 energy without entropy= -0.508240605777E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4381
total energy-change (2. order) :-0.9395582E+03 (-0.3697346E+03)
number of electron 415.9999998 magnetization
augmentation part 27.4603741 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 34,
dipolmoment 35.439711 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8134.545510
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -68.535920 eV
added-field ion interaction 223.315031 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5337
1.7435 1.7435 1.3669 1.1064 1.1064 0.9932 0.9932 0.9531 0.9531 0.8714
0.8714 0.6372 0.6372 0.5752 0.5752 0.4826 0.4826 0.3825 0.3825 0.3824
0.3824 0.3089 0.2677 0.2677 0.2048 0.1132 0.1132 0.0293 0.0712 0.0712
0.0091 0.0008 0.0483 0.0215 0.0254 0.0377
free energy = -0.144780072769E+04 energy without entropy= -0.144776840176E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4714
total energy-change (2. order) :-0.1260515E+05 (-0.1460183E+04)
number of electron 415.9999999 magnetization
augmentation part 21.3258091 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 65,
dipolmoment 151.080775 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7546.854175
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1245.536091 eV
added-field ion interaction 4724.748583 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5389
1.8029 1.8029 1.3865 1.0366 1.0366 1.1617 1.1617 0.9614 0.9614 0.9094
0.9094 0.6347 0.6347 0.4963 0.4963 0.5359 0.5359 0.3793 0.3793 0.3662
0.3662 0.3084 0.2935 0.2935 0.2737 0.2737 0.1132 0.1132 0.0712 0.0712
0.0293 0.0091 0.0008 0.0484 0.0215 0.0254 0.0377
free energy = -0.140529470417E+05 energy without entropy= -0.140529355546E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4748
total energy-change (2. order) : 0.1826207E+05 (-0.1118947E+04)
number of electron 415.9999998 magnetization
augmentation part 35.6868519 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 39,
dipolmoment -320.807247 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7955.641324
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -5615.989026 eV
added-field ion interaction 14727.282947 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5272
1.7637 1.7637 1.3823 1.0332 1.0332 1.1502 1.1502 0.9605 0.9605 0.9472
0.9472 0.6252 0.6252 0.5040 0.5040 0.5370 0.5370 0.3811 0.3811 0.3674
0.3674 0.3084 0.2835 0.2835 0.2773 0.2773 0.1412 0.1132 0.1132 0.0712
0.0712 0.0293 0.0091 0.0008 0.0484 0.0215 0.0254 0.0377
free energy = 0.420912562307E+04 energy without entropy= 0.420914094054E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4738
total energy-change (2. order) :-0.2084100E+05 (-0.1348903E+04)
number of electron 415.9999999 magnetization
augmentation part 29.8146048 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 26,
dipolmoment 214.943469 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7707.049255
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -2521.078773 eV
added-field ion interaction 8616.113661 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5177
1.7231 1.7231 1.3654 1.0309 1.0309 1.1813 1.1813 0.9586 0.9586 0.9371
0.9371 0.5971 0.5971 0.5232 0.5232 0.5353 0.5353 0.2655 0.3793 0.3793
0.3652 0.3652 0.3083 0.3164 0.3164 0.2729 0.2729 0.1132 0.1132 0.0293
0.0712 0.0712 0.0091 0.0684 0.0008 0.0484 0.0215 0.0254 0.0377
free energy = -0.166318758050E+05 energy without entropy= -0.166318246712E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4744
total energy-change (2. order) : 0.1584814E+05 (-0.1340454E+04)
number of electron 415.9999998 magnetization
augmentation part 35.7262974 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 41,
dipolmoment -231.755333 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7803.802446
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -2930.875584 eV
added-field ion interaction 9241.468626 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5130
1.7678 1.7678 1.3919 1.1949 1.1949 1.0268 1.0268 0.9598 0.9598 0.8819
0.8819 0.6100 0.6100 0.5609 0.5609 0.5169 0.5169 0.3824 0.3824 0.3685
0.3685 0.2494 0.2494 0.3083 0.3024 0.3024 0.2735 0.2735 0.1132 0.1132
0.0293 0.0712 0.0712 0.0884 0.0091 0.0008 0.0215 0.0254 0.0377 0.0484
free energy = -0.783737914254E+03 energy without entropy= -0.783723035836E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4646
total energy-change (2. order) : 0.7556890E+03 (-0.9113414E+03)
number of electron 415.9999998 magnetization
augmentation part 29.0851306 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 48,
dipolmoment -49.411128 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7393.957489
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -133.225526 eV
added-field ion interaction 905.497884 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5212
1.8816 1.8816 1.4357 1.2342 1.2342 1.0439 1.0439 0.9656 0.9656 0.8927
0.8927 0.6211 0.6211 0.5452 0.5452 0.5055 0.5055 0.3553 0.3553 0.3823
0.3823 0.3514 0.3514 0.3494 0.3494 0.3083 0.2737 0.2737 0.1132 0.1132
0.1855 0.0293 0.0941 0.0712 0.0712 0.0091 0.0008 0.0484 0.0215 0.0254
0.0377
free energy = -0.280488984653E+02 energy without entropy= -0.280368253774E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4738
total energy-change (2. order) :-0.3453954E+05 (-0.1143028E+04)
number of electron 415.9999998 magnetization
augmentation part 22.7501085 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 30,
dipolmoment 368.206097 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8003.041708
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -7398.094272 eV
added-field ion interaction 19060.229705 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5271
2.0210 2.0210 1.4451 1.2167 1.2167 1.0528 1.0528 0.9664 0.9664 0.8807
0.8807 0.6185 0.6185 0.5562 0.5562 0.5303 0.5303 0.4339 0.4339 0.3776
0.3776 0.3655 0.3655 0.3276 0.3276 0.3085 0.2818 0.2818 0.2463 0.2463
0.1132 0.1132 0.0293 0.0931 0.0712 0.0712 0.0091 0.0008 0.0484 0.0215
0.0254 0.0377
free energy = -0.345675886192E+05 energy without entropy= -0.345675390321E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4732
total energy-change (2. order) : 0.1300516E+05 (-0.1765509E+04)
number of electron 415.9999998 magnetization
augmentation part 18.8876016 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 84,
dipolmoment -211.080006 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7701.594569
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -2431.263918 eV
added-field ion interaction 7789.745837 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5315
2.0258 2.0258 1.4590 1.2591 1.2591 1.0554 1.0554 0.9631 0.9631 0.9458
0.9458 0.7027 0.7027 0.5470 0.5470 0.5282 0.5282 0.4712 0.4712 0.3854
0.3854 0.3683 0.3683 0.3278 0.3278 0.3081 0.2775 0.2775 0.2538 0.2538
0.2293 0.1132 0.1132 0.0293 0.0712 0.0712 0.0931 0.0091 0.0008 0.0484
0.0377 0.0215 0.0254
free energy = -0.215624242777E+05 energy without entropy= -0.215624091766E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4740
total energy-change (2. order) : 0.2833073E+05 (-0.1013102E+04)
number of electron 415.9999998 magnetization
augmentation part 28.0918129 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 111,
dipolmoment 273.974429 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7781.773183
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -4095.981351 eV
added-field ion interaction 11764.641679 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5197
1.9795 1.9795 1.4666 1.3146 1.3146 1.0542 1.0542 0.9650 0.9650 0.8844
0.8844 0.7024 0.7024 0.5615 0.5615 0.5293 0.5293 0.4521 0.4521 0.3864
0.3864 0.3672 0.3672 0.3352 0.3352 0.3081 0.2744 0.2744 0.2485 0.2485
0.2353 0.1155 0.1132 0.1132 0.0293 0.0712 0.0712 0.0931 0.0091 0.0008
0.0215 0.0254 0.0484 0.0377
free energy = 0.676830863474E+04 energy without entropy= 0.676831183639E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4742
total energy-change (2. order) :-0.1808616E+05 (-0.1166713E+04)
number of electron 415.9999999 magnetization
augmentation part 21.6330140 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 125,
dipolmoment -249.028124 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7757.526972
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -3384.033873 eV
added-field ion interaction 9941.306298 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4532
2.5712 0.9835 1.2410 1.2410 1.1043 1.1043 1.0182 1.0182 0.6309 0.6309
0.5818 0.5818 0.4014 0.4014 0.4737 0.4482 0.4482 0.3345 0.3345 0.3545
0.2925 0.2925 0.2383 0.1393 0.1393 0.1789 0.1789 0.1271 0.1271 0.1143
0.1143 0.0556 0.0556 0.0274 0.0049 0.0006 0.0495 0.0357 0.0357 0.0185
free energy = -0.113178550635E+05 energy without entropy= -0.113178423441E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4740
total energy-change (2. order) :-0.1501670E+05 (-0.4625269E+04)
number of electron 415.9999999 magnetization
augmentation part 22.9168807 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 69,
dipolmoment 273.710841 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7785.155858
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -4088.103742 eV
added-field ion interaction 11753.472462 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4480
2.5538 0.9835 1.2711 1.2711 1.2377 1.0590 1.0590 0.6598 0.6598 0.7835
0.5814 0.5814 0.4197 0.4197 0.5036 0.4292 0.4292 0.2746 0.2746 0.3010
0.3010 0.3194 0.3194 0.1490 0.1490 0.1617 0.1617 0.1504 0.1504 0.1571
0.1571 0.1125 0.1125 0.0548 0.0548 0.0204 0.0308 0.0308 0.0054 0.0009
0.0149
free energy = -0.263345554882E+05 energy without entropy= -0.263345492194E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4736
total energy-change (2. order) : 0.2923048E+05 (-0.7995156E+03)
number of electron 415.9999998 magnetization
augmentation part 31.1116325 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 104,
dipolmoment 98.653864 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7445.167715
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -531.087539 eV
added-field ion interaction 2215.326618 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4413
2.4735 1.2721 1.2721 0.9648 1.2443 1.0491 1.0491 0.7082 0.7082 0.7597
0.5589 0.5589 0.3726 0.3726 0.5044 0.3765 0.3765 0.4303 0.4303 0.3099
0.3099 0.2191 0.2191 0.2840 0.2840 0.2245 0.2245 0.1341 0.1341 0.1070
0.1070 0.1365 0.0573 0.0754 0.0600 0.0600 0.0343 0.0343 0.0083 0.0007
0.0150 0.0150
free energy = 0.289592595976E+04 energy without entropy= 0.289595899141E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4732
total energy-change (2. order) :-0.2971736E+05 (-0.6345617E+03)
number of electron 415.9999998 magnetization
augmentation part 14.0899612 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 121,
dipolmoment -421.168012 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8077.447503
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -9679.405115 eV
added-field ion interaction 21859.717781 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4465
2.4823 1.2877 1.2877 0.9627 1.0302 1.0302 0.9908 0.9908 0.6929 0.6929
0.5783 0.5783 0.4330 0.4330 0.2605 0.2605 0.4230 0.4230 0.4364 0.4364
0.4480 0.3925 0.3427 0.2859 0.2859 0.1903 0.1903 0.1599 0.1599 0.1915
0.1915 0.1102 0.1102 0.1259 0.0761 0.0651 0.0651 0.0323 0.0323 0.0165
0.0040 0.0009 0.0139
free energy = -0.268214375138E+05 energy without entropy= -0.268214312436E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4742
total energy-change (2. order) : 0.2322472E+05 (-0.1010927E+04)
number of electron 415.9999999 magnetization
augmentation part 29.4701754 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 129,
dipolmoment -133.162021 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7524.134434
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -967.606243 eV
added-field ion interaction 3713.350944 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4595
2.4814 1.4961 1.4961 1.2007 1.1719 1.1719 0.7031 0.7031 0.8150 0.5907
0.5907 0.6140 0.6140 0.5241 0.5241 0.4656 0.3906 0.3906 0.2961 0.2961
0.3893 0.3893 0.3150 0.3150 0.1746 0.1746 0.2665 0.2665 0.1635 0.1635
0.1790 0.1790 0.1365 0.1365 0.1054 0.1054 0.0602 0.0602 0.0186 0.0325
0.0325 0.0049 0.0009 0.0136
free energy = -0.359671369746E+04 energy without entropy= -0.359667627787E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4570
total energy-change (2. order) : 0.3091699E+04 (-0.3121145E+03)
number of electron 415.9999998 magnetization
augmentation part 34.1959475 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 133,
dipolmoment -65.894285 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7376.648103
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -236.937284 eV
added-field ion interaction 1047.546768 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4640
2.6347 2.3734 1.1401 1.1401 0.8540 0.7781 0.7781 0.7602 0.7602 0.7045
0.5794 0.5794 0.4799 0.4799 0.3710 0.3710 0.4277 0.4277 0.4082 0.2124
0.2124 0.2438 0.2438 0.2430 0.2430 0.2326 0.2326 0.0745 0.0745 0.1215
0.1215 0.0232 0.0232 0.0517 0.0517 0.0015 0.0015 0.0049 0.0302 0.0699
free energy = -0.505015171340E+03 energy without entropy= -0.504971912778E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4754
total energy-change (2. order) : 0.1054895E+05 (-0.2830730E+03)
number of electron 415.9999999 magnetization
augmentation part 33.2217260 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 115,
dipolmoment 429.427542 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8081.057479
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -10062.773541 eV
added-field ion interaction 23480.245749 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4545
2.6184 2.3729 1.1377 1.1377 0.8698 0.7428 0.7428 0.7498 0.7498 0.7025
0.6010 0.6010 0.3820 0.3820 0.4713 0.4713 0.4251 0.4251 0.4065 0.1932
0.1932 0.2416 0.2416 0.2564 0.2564 0.2353 0.2353 0.1447 0.1447 0.0854
0.0854 0.0914 0.0249 0.0249 0.0602 0.0602 0.0014 0.0014 0.0049 0.0319
0.0319
free energy = 0.100439318753E+05 energy without entropy= 0.100439321184E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4742
total energy-change (2. order) :-0.1663578E+05 (-0.5060834E+03)
number of electron 415.9999999 magnetization
augmentation part 26.1408164 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 127,
dipolmoment -174.861996 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7639.375381
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1668.509841 eV
added-field ion interaction 5922.721605 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4603
2.5591 2.3804 0.9757 0.9757 1.0743 1.0743 1.0372 1.0372 0.5992 0.5772
0.5772 0.5527 0.4756 0.4756 0.4261 0.4261 0.4173 0.3906 0.3906 0.2848
0.2848 0.2465 0.2465 0.2179 0.2179 0.1879 0.1879 0.1489 0.1489 0.1471
0.1471 0.0705 0.0705 0.0814 0.0814 0.0184 0.0184 0.0019 0.0019 0.0049
0.0288 0.0658
free energy = -0.659184492398E+04 energy without entropy= -0.659182266987E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4622
total energy-change (2. order) : 0.6012406E+04 (-0.2993627E+03)
number of electron 415.9999998 magnetization
augmentation part 33.2986509 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 132,
dipolmoment -70.517981 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7392.991444
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -271.354891 eV
added-field ion interaction 1323.289850 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4847
2.6402 2.3354 1.1016 1.1016 1.2815 1.2815 1.0453 1.0453 0.6229 0.7651
0.7651 0.5349 0.5349 0.3035 0.3035 0.4166 0.4166 0.5096 0.4383 0.3911
0.3606 0.3606 0.1708 0.1708 0.1955 0.1955 0.2353 0.2353 0.1688 0.1688
0.1546 0.1546 0.0766 0.0766 0.0722 0.0722 0.0194 0.0194 0.0017 0.0017
0.0049 0.0368 0.0558
free energy = -0.579439018919E+03 energy without entropy= -0.579412259811E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4458
total energy-change (2. order) : 0.8595736E+03 (-0.1536760E+03)
number of electron 415.9999998 magnetization
augmentation part 30.5636063 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 135,
dipolmoment -42.430463 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7337.733394
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -98.241153 eV
added-field ion interaction 423.043866 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4891
2.3256 2.3256 2.1547 1.0578 1.0578 1.0074 1.0074 0.6752 0.6752 0.5697
0.7367 0.7367 0.5424 0.5424 0.5698 0.5698 0.3920 0.3920 0.3961 0.3961
0.4262 0.3329 0.3329 0.1667 0.1667 0.2549 0.2549 0.1862 0.1862 0.1659
0.1659 0.1671 0.1671 0.0805 0.0805 0.0511 0.0511 0.0323 0.0178 0.0018
0.0018 0.0052 0.0300 0.0628
free energy = 0.280134616949E+03 energy without entropy= 0.280160143312E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4491
total energy-change (2. order) : 0.1762362E+02 (-0.6841447E+02)
number of electron 415.9999998 magnetization
augmentation part 31.3324308 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 136,
dipolmoment -38.272141 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7335.300894
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -79.928822 eV
added-field ion interaction 275.214990 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4786
2.3874 2.3874 1.5929 1.0335 1.0335 0.6730 0.6730 0.8043 0.8043 0.7695
0.7695 0.6300 0.6300 0.5707 0.5707 0.2136 0.2136 0.2699 0.2699 0.3343
0.3343 0.2942 0.2942 0.2856 0.2637 0.1702 0.1702 0.1392 0.1392 0.0838
0.0838 0.0397 0.0674 0.0322 0.0322 0.0439 0.0260 0.0006 0.0006 0.0106
free energy = 0.297758238497E+03 energy without entropy= 0.297783688020E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4253
total energy-change (2. order) : 0.1990126E+01 (-0.6788010E+02)
number of electron 415.9999998 magnetization
augmentation part 32.6460457 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 137,
dipolmoment -17.635476 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7327.849353
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -16.971189 eV
added-field ion interaction 69.742381 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4987
2.4610 2.4610 1.6724 1.6724 1.1143 1.1143 0.6231 0.6231 0.6975 0.6975
0.7343 0.7343 0.2983 0.4890 0.4890 0.4522 0.4522 0.3064 0.3064 0.4196
0.1960 0.1960 0.2885 0.2885 0.2898 0.2898 0.2826 0.1727 0.0983 0.0983
0.0706 0.0706 0.0917 0.0917 0.0349 0.0222 0.0222 0.0012 0.0012 0.0109
0.0109
free energy = 0.299748364604E+03 energy without entropy= 0.299787924352E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4260
total energy-change (2. order) :-0.2409753E+03 (-0.4924787E+02)
number of electron 415.9999998 magnetization
augmentation part 30.0959045 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 138,
dipolmoment -3.238995 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7323.362751
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.572478 eV
added-field ion interaction -0.866337 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5133
2.4318 2.1056 2.1056 1.8043 1.1220 1.1220 0.7126 0.7126 0.8355 0.8355
0.7604 0.6461 0.6461 0.4496 0.4496 0.4966 0.4966 0.1988 0.2228 0.2228
0.3931 0.3540 0.3540 0.2224 0.2224 0.2846 0.2846 0.2612 0.0698 0.0698
0.0932 0.0932 0.1278 0.1278 0.1115 0.0309 0.0309 0.0321 0.0020 0.0020
0.0040 0.0094
free energy = 0.587730721422E+02 energy without entropy= 0.587883329723E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4292
total energy-change (2. order) :-0.3697884E+02 (-0.1775569E+02)
number of electron 415.9999998 magnetization
augmentation part 30.2490717 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 138,
dipolmoment -3.962105 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7321.831390
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.856623 eV
added-field ion interaction 0.602937 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5363
2.4954 2.1672 2.1672 1.7904 1.1456 1.1456 0.9924 0.9091 0.9091 0.6366
0.6366 0.6905 0.6905 0.4048 0.5837 0.5837 0.6048 0.4488 0.4488 0.3146
0.3146 0.3789 0.3789 0.1741 0.1741 0.2712 0.2712 0.2777 0.2777 0.1797
0.0976 0.0976 0.0615 0.0615 0.0906 0.0906 0.0387 0.0204 0.0204 0.0014
0.0009 0.0104 0.0066
free energy = 0.217942296245E+02 energy without entropy= 0.218065122337E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4288
total energy-change (2. order) :-0.1016685E+02 (-0.1199537E+02)
number of electron 415.9999998 magnetization
augmentation part 30.2490717 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 138,
dipolmoment -6.013592 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7319.955467
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.973358 eV
added-field ion interaction 4.771316 eV (added to PSCEN)
free energy = 0.116273801138E+02 energy without entropy= 0.116436367627E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 1.0818
(the norm of the test charge is 1.0000)
1-114.3903 2-113.6885 3-114.3903 4-113.6884 5-115.7940
6-115.0921 7-115.7940 8-115.0921 9-114.3903 10-113.6885
11-114.3903 12-113.6884 13-115.7940 14-115.0921 15-115.7940
16-115.0921 17-114.3903 18-113.6885 19-114.3903 20-113.6884
21-115.7940 22-115.0921 23-115.7940 24-115.0921 25-114.3903
26-113.6885 27-114.3903 28-113.6884 29-115.7940 30-115.0921
31-115.7940 32-115.0921 33-111.1128 34-109.0072 35-109.7091
36-110.4109 37-111.1128 38-109.0072 39-109.7091 40-110.4109
41-111.1128 42-109.0072 43-109.7091 44-110.4109 45-111.1128
46-109.0072 47-109.7091 48-110.4109
E-fermi : -17.3892 XC(G=0): -5.7050 alpha+bet : -4.3422
Fermi energy: -17.3892279488
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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290 0.5345 0.00000
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300 1.8458 0.00000
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305 2.1728 0.00000
306 3.1861 0.00000
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315 5.0504 0.00000
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k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
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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
48.196 55.363 0.000 0.405 0.071 0.000 0.547 0.095
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total augmentation occupancy for first ion, spin component: 1
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-10.728 9.010 0.000 -6.127 -1.001 -0.000 4.186 0.730
-2.222 1.941 0.000 -0.988 -1.350 0.000 0.730 1.106
------------------------ 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. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
Edisp (eV) -15.36044
E6 (eV) : -8.6550
E8 (eV) : -6.7055
% E8 : 43.65
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 456.05471 456.05471 456.05471
Ewald 100016.02690 99398.52875************ -0.00000 -0.00000 0.00000
Hartree121008.33406120269.26863************ 0.00000 -0.00000 -0.00000
E(xc) -1737.63444 -1724.00967 -1711.15656 -0.00000 0.00000 0.00000
Local ************************223704.71219 0.00000 0.00000 0.00000
n-local 1803.22075 1687.52919 2130.36072 1.17592 0.79485 1.02174
augment 308.64847 269.90258 185.13089 -0.00000 0.00000 -0.00004
Kinetic 7953.01467 7566.69932 7362.81824 0.20767 1.53161 -0.63823
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -14.90199 -14.80050 -5.51111 0.00000 -0.00000 -0.00000
-------------------------------------------------------------------------------------
Total 2030.74159 2388.43567 3110.30214 0.00000 0.00000 0.00000
in kB 1225.23776 1441.05069 1876.58521 0.00000 0.00000 0.00000
external pressure = 1514.29 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 520.00
volume of cell : 2655.49
direct lattice vectors reciprocal lattice vectors
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0.000000000 12.650000000 0.000000000 0.000000000 0.079051383 0.000000000
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.96836 1.58125 -0.03766 -6.082968 0.000000 -38.575622
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1.96836 1.58125 3.19934 -6.082968 0.000000 38.575622
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7.44596 1.58125 -0.03766 -6.082968 -0.000000 -38.575622
4.70716 0.00000 -0.03766 -6.082968 -0.000000 -38.575622
7.44596 1.58125 3.19934 -6.082968 -0.000000 38.575622
4.70716 -0.00000 3.19934 -6.082968 -0.000000 38.575622
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1.96836 4.74375 3.19934 -6.082968 0.000000 38.575622
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1.96836 11.06875 -0.03766 -6.082968 -0.000000 -38.575622
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-0.77044 9.48750 3.19934 -6.082968 -0.000000 38.575622
7.44596 11.06875 -0.03766 -6.082968 -0.000000 -38.575622
4.70716 9.48750 -0.03766 -6.082968 0.000000 -38.575622
7.44596 11.06875 3.19934 -6.082968 -0.000000 38.575622
4.70716 9.48750 3.19934 -6.082968 -0.000000 38.575622
7.74886 1.58125 1.58084 12.165936 -0.000000 -0.000000
10.48766 -0.00000 1.58084 12.165936 -0.000000 -0.000000
2.27126 1.58125 1.58084 12.165936 0.000000 -0.000000
5.01006 -0.00000 1.58084 12.165936 0.000000 -0.000000
7.74886 4.74375 1.58084 12.165936 0.000000 -0.000000
10.48766 3.16250 1.58084 12.165936 0.000000 -0.000000
2.27126 4.74375 1.58084 12.165936 0.000000 -0.000000
5.01006 3.16250 1.58084 12.165936 -0.000000 -0.000000
7.74886 7.90625 1.58084 12.165936 0.000000 -0.000000
10.48766 6.32500 1.58084 12.165936 0.000000 -0.000000
2.27126 7.90625 1.58084 12.165936 -0.000000 -0.000000
5.01006 6.32500 1.58084 12.165936 0.000000 -0.000000
7.74886 11.06875 1.58084 12.165936 -0.000000 -0.000000
10.48766 9.48750 1.58084 12.165936 0.000000 -0.000000
2.27126 11.06875 1.58084 12.165936 0.000000 -0.000000
5.01006 9.48750 1.58084 12.165936 0.000000 -0.000000
-----------------------------------------------------------------------------------
total drift: -37.039597 -0.000000 0.000097
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -3.7330611156 eV
energy without entropy= -3.7168044668 energy(sigma->0) = -3.72493279
d Force = 0.3996085E+01[ 0.767E+01, 0.319E+00] d Energy = 0.6808939E+04-0.680E+04
d Force = 0.6338562E+02[ 0.665E+02, 0.602E+02] d Ewald = 0.6342142E+02-0.358E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 4 -------------------------------------------
--------------------------------------- Iteration 4( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3720
total energy-change (2. order) :-0.1242414E+05 (-0.3009430E+04)
number of electron 415.9999999 magnetization
augmentation part 29.5851772 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 86,
dipolmoment -142.407711 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7603.199400
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1106.636329 eV
added-field ion interaction 4487.474257 eV (added to PSCEN)
free energy = -0.124023471800E+05 energy without entropy= -0.124023221817E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3786
total energy-change (2. order) : 0.1237757E+05 (-0.6555071E+03)
number of electron 415.9999999 magnetization
augmentation part 37.2262871 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 49,
dipolmoment -52.517835 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7369.947335
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -150.505209 eV
added-field ion interaction 856.972983 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5357
0.5357
free energy = -0.247810589042E+02 energy without entropy= -0.247691660065E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3981
total energy-change (2. order) : 0.6503665E+03 (-0.2971557E+03)
number of electron 415.9999999 magnetization
augmentation part 31.0972953 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 52,
dipolmoment -20.177502 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7328.937721
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -22.216350 eV
added-field ion interaction 143.010502 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4579
0.4579 0.4579
free energy = 0.625585438155E+03 energy without entropy= 0.625598214780E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4284
total energy-change (2. order) : 0.1474287E+04 (-0.2133991E+03)
number of electron 415.9999999 magnetization
augmentation part 29.4800312 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 32,
dipolmoment -76.363058 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8061.330156
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -318.203194 eV
added-field ion interaction 66.766395 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5203
0.6403 0.6403 0.2802
free energy = 0.209987196164E+04 energy without entropy= 0.209987211942E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4634
total energy-change (2. order) :-0.3403779E+04 (-0.1385323E+04)
number of electron 415.9999999 magnetization
augmentation part 35.6497372 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 43,
dipolmoment -166.779778 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7665.601881
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1517.835447 eV
added-field ion interaction 5758.642934 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3984
0.6055 0.6055 0.3074 0.0751
free energy = -0.130390664037E+04 energy without entropy= -0.130390443626E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4104
total energy-change (2. order) : 0.1388267E+04 (-0.5151459E+03)
number of electron 415.9999999 magnetization
augmentation part 31.4550607 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 49,
dipolmoment -49.414993 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7375.011177
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -133.246370 eV
added-field ion interaction 802.542749 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4259
0.5691 0.5691 0.5341 0.2969 0.1605
free energy = 0.843608551464E+02 energy without entropy= 0.843824518809E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4080
total energy-change (2. order) : 0.2503498E+03 (-0.1605058E+03)
number of electron 415.9999999 magnetization
augmentation part 32.7261644 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 52,
dipolmoment -26.072174 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7330.002642
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -37.093039 eV
added-field ion interaction 194.063864 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4281
0.6085 0.6085 0.5453 0.3168 0.3168 0.1726
free energy = 0.334710613989E+03 energy without entropy= 0.334723008772E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4280
total energy-change (2. order) : 0.1506195E+04 (-0.1395001E+03)
number of electron 415.9999999 magnetization
augmentation part 31.0020684 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 32,
dipolmoment -69.391585 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8058.821399
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -262.755326 eV
added-field ion interaction 60.363715 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4530
0.6845 0.6845 0.5757 0.3226 0.3641 0.3641 0.1755
free energy = 0.184090559592E+04 energy without entropy= 0.184092007620E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4621
total energy-change (2. order) :-0.3762625E+04 (-0.1234527E+04)
number of electron 415.9999999 magnetization
augmentation part 37.5972972 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 43,
dipolmoment -171.575823 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7664.918845
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1606.386669 eV
added-field ion interaction 5927.964038 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5974
1.1228 1.1228 0.5056 0.5056 0.5662 0.3837 0.3837 0.1884
free energy = -0.192171921190E+04 energy without entropy= -0.192170850621E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4250
total energy-change (2. order) : 0.2171088E+04 (-0.5049194E+03)
number of electron 415.9999999 magnetization
augmentation part 28.1654144 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 49,
dipolmoment -45.498625 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7375.027835
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -112.962541 eV
added-field ion interaction 733.841578 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5340
1.1278 1.1278 0.5076 0.5076 0.5647 0.3840 0.3840 0.1884 0.0138
free energy = 0.249368402363E+03 energy without entropy= 0.249375486153E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4108
total energy-change (2. order) : 0.5089876E+03 (-0.1347829E+03)
number of electron 415.9999999 magnetization
augmentation part 23.8798317 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 52,
dipolmoment -15.460622 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7326.821746
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -13.043430 eV
added-field ion interaction 102.157915 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5624
0.9822 0.9822 0.4704 0.4704 0.5846 0.5846 0.6289 0.3661 0.3661 0.1881
free energy = 0.758356041391E+03 energy without entropy= 0.758370434574E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4380
total energy-change (2. order) : 0.1103219E+04 (-0.1484987E+03)
number of electron 415.9999999 magnetization
augmentation part 23.8010544 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 32,
dipolmoment -74.741678 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8054.062211
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -304.834134 eV
added-field ion interaction 65.277301 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5293
0.9691 0.9691 0.6527 0.6527 0.4785 0.4785 0.6299 0.3665 0.3665 0.1880
0.0705
free energy = 0.186157497774E+04 energy without entropy= 0.186157497774E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4639
total energy-change (2. order) :-0.3544787E+04 (-0.1219491E+04)
number of electron 415.9999999 magnetization
augmentation part 31.1061046 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 43,
dipolmoment -168.177112 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7671.201530
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1543.375807 eV
added-field ion interaction 5807.974852 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5559
0.9605 0.9605 0.8396 0.8396 0.5070 0.5070 0.6358 0.3517 0.3517 0.1880
0.2647 0.2647
free energy = -0.168321175327E+04 energy without entropy= -0.168321175103E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4393
total energy-change (2. order) : 0.1886270E+04 (-0.4905381E+03)
number of electron 415.9999999 magnetization
augmentation part 26.5263774 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 49,
dipolmoment -47.556494 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7376.817570
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -123.412049 eV
added-field ion interaction 769.940838 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6758
1.4614 1.4614 0.9055 0.9055 0.7198 0.5175 0.5175 0.6035 0.4158 0.4158
0.3367 0.3367 0.1881
free energy = 0.203057900050E+03 energy without entropy= 0.203077734288E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4114
total energy-change (2. order) : 0.4723388E+03 (-0.1149625E+03)
number of electron 415.9999999 magnetization
augmentation part 24.5267976 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 52,
dipolmoment -20.100401 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7330.395901
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -22.046891 eV
added-field ion interaction 142.342733 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7535
0.9933 1.5105 1.5105 1.2486 1.2486 0.5299 0.5299 0.7162 0.4355 0.4355
0.4922 0.3553 0.3553 0.1881
free energy = 0.675396663591E+03 energy without entropy= 0.675402969447E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4345
total energy-change (2. order) : 0.1187634E+04 (-0.7003551E+02)
number of electron 415.9999998 magnetization
augmentation part 22.6497620 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 32,
dipolmoment -59.409993 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8047.418263
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -192.600279 eV
added-field ion interaction 51.196505 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7194
1.0071 1.5119 1.5119 1.2599 1.2599 0.5301 0.5301 0.6815 0.4398 0.4398
0.4577 0.3602 0.3602 0.1881 0.2525
free energy = 0.186303078871E+04 energy without entropy= 0.186303263527E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4649
total energy-change (2. order) :-0.1199195E+05 (-0.9500423E+03)
number of electron 415.9999999 magnetization
augmentation part 19.7364662 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 22,
dipolmoment 136.025974 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7528.242329
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1009.674990 eV
added-field ion interaction 3752.609342 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6773
1.0017 1.5345 1.5345 1.2424 1.2424 0.5300 0.5300 0.6863 0.4397 0.4397
0.4534 0.3599 0.3599 0.1881 0.2705 0.0241
free energy = -0.101289155613E+05 energy without entropy= -0.101288862926E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4282
total energy-change (2. order) : 0.7722439E+04 (-0.3155429E+03)
number of electron 415.9999999 magnetization
augmentation part 22.5798067 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 17,
dipolmoment 50.002171 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7372.771391
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -136.431808 eV
added-field ion interaction 647.321676 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6518
1.8507 0.9953 1.2322 1.2322 1.2984 0.5300 0.5300 0.6867 0.4400 0.4400
0.4451 0.3599 0.3599 0.1881 0.3307 0.1270 0.0343
free energy = -0.240647665369E+04 energy without entropy= -0.240646149818E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3855
total energy-change (2. order) : 0.1898438E+04 (-0.8369279E+02)
number of electron 415.9999998 magnetization
augmentation part 18.4408666 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 15,
dipolmoment 25.580364 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7338.607701
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -35.706835 eV
added-field ion interaction 179.596477 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6266
1.8351 0.9857 1.2322 1.2322 1.2915 0.5300 0.5300 0.6749 0.4399 0.4399
0.4631 0.3598 0.3598 0.1881 0.2806 0.2758 0.0805 0.0805
free energy = -0.508038288368E+03 energy without entropy= -0.507982910610E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4058
total energy-change (2. order) : 0.5083653E+03 (-0.2878909E+02)
number of electron 415.9999998 magnetization
augmentation part 17.5456915 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 14,
dipolmoment 16.639008 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7328.387939
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -15.107506 eV
added-field ion interaction 64.579500 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6323
2.0925 1.0006 1.1947 1.1947 1.1540 0.5303 0.5303 0.6940 0.3915 0.3915
0.4400 0.4400 0.4587 0.3605 0.3605 0.1881 0.2654 0.2654 0.0614
free energy = 0.327013306342E+00 energy without entropy= 0.349113782640E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4130
total energy-change (2. order) : 0.4523791E+03 (-0.2538487E+02)
number of electron 415.9999998 magnetization
augmentation part 18.7772031 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 13,
dipolmoment 6.962113 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7322.229830
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -2.644966 eV
added-field ion interaction 2.340114 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6036
2.0985 1.0030 1.1951 1.1951 1.1522 0.5303 0.5303 0.6930 0.4049 0.4049
0.4401 0.4401 0.4581 0.3607 0.3607 0.1881 0.2608 0.2608 0.0331 0.0620
free energy = 0.452706108899E+03 energy without entropy= 0.452729975716E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4355
total energy-change (2. order) :-0.9192694E+01 (-0.1335175E+02)
number of electron 415.9999998 magnetization
augmentation part 18.5436059 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 13,
dipolmoment 6.799832 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7322.120305
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -2.523099 eV
added-field ion interaction 2.304381 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6673
1.9448 1.1118 1.1699 1.1699 1.1810 0.9117 0.9117 0.5316 0.5316 0.7099
0.4490 0.4490 0.4306 0.4306 0.3518 0.3518 0.1881 0.4096 0.4096 0.3095
0.0609
free energy = 0.443513415206E+03 energy without entropy= 0.443541248543E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4155
total energy-change (2. order) : 0.2437691E+02 (-0.1072031E+02)
number of electron 415.9999998 magnetization
augmentation part 18.7574565 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 13,
dipolmoment 5.634091 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7321.391770
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.732151 eV
added-field ion interaction 2.047691 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6371
1.9448 1.1062 1.1749 1.1749 1.1802 0.8764 0.8764 0.5315 0.5315 0.7101
0.4500 0.4500 0.4298 0.4298 0.3515 0.3515 0.4153 0.4153 0.1881 0.3046
0.0622 0.0609
free energy = 0.467890327351E+03 energy without entropy= 0.467911402034E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4265
total energy-change (2. order) :-0.1553410E+02 (-0.5268614E+01)
number of electron 415.9999998 magnetization
augmentation part 18.2592256 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 13,
dipolmoment 6.051195 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7321.718322
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.998114 eV
added-field ion interaction 2.139535 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7648
2.0303 2.0303 1.1815 1.7368 1.3342 1.1033 1.1033 0.5315 0.5315 0.5548
0.5548 0.7090 0.5505 0.5505 0.4386 0.4386 0.4907 0.4907 0.3476 0.3476
0.1881 0.2847 0.0609
free energy = 0.452356229778E+03 energy without entropy= 0.452373083176E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4057
total energy-change (2. order) : 0.2605594E+01 (-0.1099421E+02)
number of electron 415.9999998 magnetization
augmentation part 16.5915577 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 13,
dipolmoment 6.224026 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7322.579669
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -2.113882 eV
added-field ion interaction 2.177592 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7926
2.2034 1.5802 1.6581 1.6581 1.2686 1.1522 1.1522 0.5315 0.5315 1.0351
0.5758 0.5758 0.7358 0.6205 0.6205 0.4381 0.4381 0.5094 0.5094 0.3476
0.3476 0.1881 0.2844 0.0609
free energy = 0.454961823758E+03 energy without entropy= 0.454976956576E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4070
total energy-change (2. order) : 0.1577721E+03 (-0.1964883E+02)
number of electron 415.9999998 magnetization
augmentation part 15.1035359 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 13,
dipolmoment 2.366658 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7324.321601
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.305639 eV
added-field ion interaction 1.328220 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8485
2.6385 1.2192 1.7764 1.7764 1.3312 1.3312 1.5498 1.4683 0.5315 0.5315
0.5811 0.5811 0.6892 0.6892 0.6838 0.6838 0.4377 0.4377 0.5229 0.5229
0.3476 0.3476 0.1881 0.2844 0.0609
free energy = 0.612733947255E+03 energy without entropy= 0.612754703514E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4184
total energy-change (2. order) : 0.1796653E+03 (-0.1458145E+02)
number of electron 415.9999998 magnetization
augmentation part 16.3646512 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 13,
dipolmoment -2.206067 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7325.452347
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.265568 eV
added-field ion interaction 0.321330 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9066
2.8255 2.2839 2.2839 1.2180 1.6164 1.6164 1.3205 1.3205 0.5315 0.5315
0.5827 0.5827 0.7310 0.7310 0.7567 0.7567 0.7379 0.4377 0.4377 0.5206
0.5206 0.3476 0.3476 0.1881 0.2844 0.0609
free energy = 0.792399269955E+03 energy without entropy= 0.792430053086E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4429
total energy-change (2. order) :-0.2038388E+04 (-0.2934131E+03)
number of electron 415.9999999 magnetization
augmentation part 17.9849832 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 34,
dipolmoment 34.679903 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8084.637789
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -65.628679 eV
added-field ion interaction 191.816099 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8734
2.8415 2.2844 2.2844 1.2180 1.6060 1.6060 1.3236 1.3236 0.5315 0.5315
0.5827 0.5827 0.7313 0.7313 0.7559 0.7559 0.7372 0.4377 0.4377 0.5205
0.5205 0.3476 0.3476 0.1881 0.2844 0.0086 0.0609
free energy = -0.124598831989E+04 energy without entropy= -0.124596113375E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4707
total energy-change (2. order) :-0.1075883E+05 (-0.5672811E+03)
number of electron 415.9999999 magnetization
augmentation part 16.6176153 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 23,
dipolmoment 143.085322 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7564.162223
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1117.192670 eV
added-field ion interaction 4376.685895 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8466
2.8650 2.2672 2.2672 1.2179 1.6219 1.6219 1.3236 1.3236 0.5315 0.5315
0.5828 0.5828 0.7292 0.7292 0.7607 0.7607 0.7485 0.4377 0.4377 0.5205
0.5205 0.3476 0.3476 0.1881 0.2844 0.0469 0.0469 0.0609
free energy = -0.120048149680E+05 energy without entropy= -0.120047764471E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4516
total energy-change (2. order) : 0.9414860E+04 (-0.2506700E+03)
number of electron 415.9999999 magnetization
augmentation part 19.1821909 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 18,
dipolmoment 50.189946 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7393.947589
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -137.458426 eV
added-field ion interaction 809.018536 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8242
2.8694 2.3192 2.3192 1.2179 1.5930 1.5930 1.3281 1.3281 0.5315 0.5315
0.5828 0.5828 0.7327 0.7327 0.7510 0.7510 0.7407 0.4377 0.4377 0.5204
0.5204 0.3476 0.3476 0.1881 0.2844 0.0956 0.0956 0.0603 0.0609
free energy = -0.258995473676E+04 energy without entropy= -0.258994794714E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4242
total energy-change (2. order) : 0.2534531E+04 (-0.9418697E+02)
number of electron 415.9999998 magnetization
augmentation part 15.1985644 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 15,
dipolmoment 16.859379 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7339.366034
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -15.510330 eV
added-field ion interaction 126.041369 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8100
2.8001 2.4116 2.4116 1.2182 1.5624 1.5624 1.3194 1.3194 0.5315 0.5315
0.7393 0.7393 0.7109 0.7047 0.7047 0.5832 0.5832 0.5203 0.5203 0.4377
0.4377 0.3476 0.3476 0.2844 0.1881 0.2431 0.2431 0.0609 0.1175 0.1175
free energy = -0.554240117917E+02 energy without entropy= -0.554074575818E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4589
total energy-change (2. order) :-0.6399427E+04 (-0.5937542E+03)
number of electron 415.9999999 magnetization
augmentation part 14.3009477 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 35,
dipolmoment 81.115972 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8100.545886
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -359.046468 eV
added-field ion interaction 675.089767 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7829
2.7981 2.3769 2.3769 1.2182 1.5796 1.5796 1.3157 1.3157 0.5315 0.5315
0.5831 0.5831 0.7388 0.7388 0.7158 0.7158 0.7014 0.5205 0.5205 0.4377
0.4377 0.3476 0.3476 0.2844 0.1881 0.2031 0.2031 0.0488 0.1339 0.1339
0.0609
free energy = -0.645485135815E+04 energy without entropy= -0.645483227117E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4691
total energy-change (2. order) : 0.4550715E+04 (-0.8265956E+03)
number of electron 415.9999999 magnetization
augmentation part 20.5605158 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 45,
dipolmoment -121.931278 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7546.129538
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -811.275127 eV
added-field ion interaction 3475.074131 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7583
2.8002 2.3774 2.3774 1.2182 1.5770 1.5770 1.3161 1.3161 0.5315 0.5315
0.5831 0.5831 0.7383 0.7383 0.7167 0.7167 0.7013 0.5205 0.5205 0.4377
0.4377 0.3476 0.3476 0.2844 0.1881 0.2046 0.2046 0.0458 0.1325 0.1325
0.0008 0.0609
free energy = -0.190413651455E+04 energy without entropy= -0.190412739367E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4734
total energy-change (2. order) :-0.3266961E+05 (-0.7545304E+03)
number of electron 415.9999999 magnetization
augmentation part 12.0314628 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 29,
dipolmoment 332.147780 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7904.521071
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -6020.057196 eV
added-field ion interaction 15980.075204 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7387
2.8209 2.4912 2.4912 1.2181 1.3243 1.3243 1.4740 1.4740 0.5315 0.5315
0.5831 0.5831 0.7413 0.7413 0.7269 0.7269 0.7021 0.5208 0.5208 0.4377
0.4377 0.3476 0.3476 0.2844 0.1881 0.2088 0.2088 0.0549 0.1168 0.1168
0.0057 0.0323 0.0609
free energy = -0.345737425940E+05 energy without entropy= -0.345737311597E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4688
total energy-change (2. order) : 0.2772026E+05 (-0.8592195E+03)
number of electron 415.9999999 magnetization
augmentation part 17.4038164 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 21,
dipolmoment 100.273385 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7486.737146
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -548.667533 eV
added-field ion interaction 2484.469065 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7177
2.8221 2.4750 2.4750 1.2181 1.4753 1.4753 1.3246 1.3246 0.5315 0.5315
0.7444 0.7444 0.7202 0.7202 0.6950 0.5831 0.5831 0.5211 0.5211 0.4377
0.4377 0.3476 0.3476 0.2844 0.1881 0.2217 0.2217 0.0495 0.1183 0.1183
0.0071 0.0376 0.0376 0.0609
free energy = -0.685348539791E+04 energy without entropy= -0.685344662254E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4748
total energy-change (2. order) : 0.9645932E+04 (-0.1893209E+04)
number of electron 415.9999998 magnetization
augmentation part 25.4843579 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 38,
dipolmoment -381.218739 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8028.577446
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -7930.241081 eV
added-field ion interaction 18917.763802 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6988
2.8280 2.5005 2.5005 1.2180 1.4550 1.4550 1.3309 1.3309 0.5315 0.5315
0.7456 0.7456 0.7113 0.7113 0.6955 0.5832 0.5832 0.5209 0.5209 0.4377
0.4377 0.3476 0.3476 0.2844 0.1881 0.2245 0.2245 0.1158 0.1158 0.0446
0.0073 0.0395 0.0395 0.0609 0.0438
free energy = 0.279244638889E+04 energy without entropy= 0.279244638889E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4736
total energy-change (2. order) :-0.2087977E+05 (-0.1455678E+04)
number of electron 415.9999999 magnetization
augmentation part 17.1259496 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 25,
dipolmoment 195.792361 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7660.605683
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -2091.844491 eV
added-field ion interaction 7129.557992 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6737
2.7358 2.3170 2.3170 1.2184 1.5857 1.5857 1.2778 1.2778 0.5315 0.5315
0.7310 0.7310 0.5839 0.5839 0.6413 0.6140 0.6140 0.5304 0.5304 0.4377
0.4377 0.3476 0.3476 0.2844 0.1881 0.3195 0.3195 0.0416 0.1209 0.1209
0.0872 0.0872 0.0073 0.0540 0.0540 0.0609
free energy = -0.180873255065E+05 energy without entropy= -0.180873038502E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4665
total energy-change (2. order) : 0.1435766E+05 (-0.8089534E+03)
number of electron 415.9999999 magnetization
augmentation part 19.9517043 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 19,
dipolmoment 65.185331 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7421.199747
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -231.866314 eV
added-field ion interaction 1238.104284 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6623
2.7527 2.3834 2.3834 1.2184 1.5441 1.5441 1.2842 1.2842 0.5315 0.5315
0.7219 0.7219 0.5842 0.5842 0.6051 0.6051 0.6041 0.5380 0.5380 0.4376
0.4376 0.3476 0.3476 0.3834 0.3834 0.2844 0.1881 0.1178 0.1178 0.1232
0.1232 0.0414 0.0500 0.0500 0.0609 0.0440 0.0073
free energy = -0.372966972490E+04 energy without entropy= -0.372963489610E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4746
total energy-change (2. order) : 0.9643376E+04 (-0.1562578E+04)
number of electron 415.9999998 magnetization
augmentation part 23.6981938 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 37,
dipolmoment -431.618771 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8089.031630
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -10165.729642 eV
added-field ion interaction 22710.020724 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6524
2.7377 2.4129 2.4129 1.5258 1.5258 1.2184 1.2747 1.2747 0.5315 0.5315
0.6977 0.6977 0.5841 0.5841 0.6604 0.6604 0.5354 0.5354 0.5186 0.5186
0.4379 0.4379 0.3476 0.3476 0.3846 0.2844 0.1881 0.1481 0.1285 0.1285
0.0414 0.1224 0.1224 0.0073 0.0520 0.0520 0.0609 0.0600
free energy = 0.591370605987E+04 energy without entropy= 0.591371859777E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4736
total energy-change (2. order) :-0.2462296E+05 (-0.1184460E+04)
number of electron 415.9999999 magnetization
augmentation part 15.7348075 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 25,
dipolmoment 201.767380 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7663.046073
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -2221.466753 eV
added-field ion interaction 7343.133298 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6352
2.7342 2.3978 2.3978 1.5364 1.5364 1.2184 1.2734 1.2734 0.5315 0.5315
0.6987 0.6987 0.5841 0.5841 0.6614 0.6614 0.5401 0.5401 0.5179 0.5179
0.4379 0.4379 0.3476 0.3476 0.3672 0.2844 0.1881 0.1132 0.1279 0.1279
0.1228 0.1228 0.0415 0.0362 0.0073 0.0521 0.0521 0.0609 0.0612
free energy = -0.187092547964E+05 energy without entropy= -0.187092168120E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4748
total energy-change (2. order) : 0.1742142E+05 (-0.1157942E+04)
number of electron 415.9999999 magnetization
augmentation part 27.7742545 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 40,
dipolmoment -291.852123 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7880.642554
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -4647.973265 eV
added-field ion interaction 12733.660158 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6256
2.7381 2.3996 2.3996 1.5415 1.5415 1.2184 1.2722 1.2722 0.5315 0.5315
0.7153 0.7153 0.5842 0.5842 0.6184 0.6184 0.5419 0.5419 0.5027 0.4373
0.4373 0.4418 0.4418 0.3476 0.3476 0.2844 0.2151 0.1881 0.1388 0.1388
0.0414 0.1304 0.1304 0.0997 0.0997 0.0073 0.0518 0.0518 0.0643 0.0609
free energy = -0.128783456450E+04 energy without entropy= -0.128783316535E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4734
total energy-change (2. order) :-0.2204271E+05 (-0.1230777E+04)
number of electron 415.9999999 magnetization
augmentation part 14.3949320 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 26,
dipolmoment 230.174500 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7715.998385
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -2891.028182 eV
added-field ion interaction 9050.791399 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6129
2.7608 2.4126 2.4126 1.5167 1.5167 1.2183 1.2868 1.2868 0.5315 0.5315
0.7206 0.7206 0.5843 0.5843 0.6238 0.6238 0.6219 0.5316 0.5316 0.4376
0.4376 0.3476 0.3476 0.3968 0.3968 0.2844 0.1881 0.1431 0.1431 0.1400
0.1400 0.1254 0.1254 0.0414 0.1247 0.0517 0.0517 0.0073 0.0573 0.0609
0.0646
free energy = -0.233305476524E+05 energy without entropy= -0.233305423433E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4750
total energy-change (2. order) : 0.2190564E+05 (-0.1033584E+04)
number of electron 415.9999999 magnetization
augmentation part 28.2642449 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 40,
dipolmoment -293.739350 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7877.347738
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -4708.278759 eV
added-field ion interaction 12817.048142 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6120
2.7760 2.4853 2.4853 1.5015 1.5015 1.2183 1.2958 1.2958 0.5315 0.5315
0.7270 0.7270 0.5840 0.5840 0.6587 0.6318 0.6318 0.5289 0.5289 0.4377
0.4377 0.3476 0.3476 0.3853 0.3853 0.2844 0.2477 0.1881 0.1941 0.1941
0.1842 0.1433 0.1433 0.1250 0.1250 0.0414 0.0073 0.0518 0.0518 0.0652
0.0609 0.0310
free energy = -0.142490912627E+04 energy without entropy= -0.142489672842E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4736
total energy-change (2. order) :-0.2259240E+05 (-0.1398016E+04)
number of electron 415.9999999 magnetization
augmentation part 14.7510275 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 26,
dipolmoment 232.992862 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7715.279899
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -2962.259779 eV
added-field ion interaction 9159.876345 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6012
2.7946 2.4977 2.4977 1.4828 1.4828 1.3066 1.3066 1.2182 0.7258 0.7258
0.5315 0.5315 0.5839 0.5839 0.6538 0.6026 0.6026 0.5373 0.5373 0.4377
0.4377 0.3476 0.3476 0.3524 0.3524 0.2844 0.2206 0.2206 0.1881 0.2206
0.2206 0.1728 0.1467 0.1467 0.1217 0.1217 0.0414 0.0073 0.0518 0.0518
0.0653 0.0609 0.0295
free energy = -0.240173094475E+05 energy without entropy= -0.240172744053E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4756
total energy-change (2. order) : 0.2244052E+05 (-0.1002210E+04)
number of electron 415.9999999 magnetization
augmentation part 27.8860466 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 40,
dipolmoment -294.664488 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7875.072805
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -4737.983085 eV
added-field ion interaction 12857.925757 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6025
2.8042 2.5110 2.5110 1.4587 1.4587 1.2182 1.3081 1.3081 0.5315 0.5315
0.7312 0.7312 0.5836 0.5836 0.5003 0.6370 0.6370 0.5542 0.5542 0.5357
0.4384 0.4384 0.4447 0.4447 0.3476 0.3476 0.2483 0.2844 0.2679 0.2679
0.1881 0.2056 0.1500 0.1500 0.0414 0.1239 0.1239 0.0073 0.0518 0.0518
0.0283 0.0448 0.0609 0.0650
free energy = -0.157678876459E+04 energy without entropy= -0.157678788741E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4738
total energy-change (2. order) :-0.2260377E+05 (-0.1467218E+04)
number of electron 415.9999999 magnetization
augmentation part 14.9735421 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 26,
dipolmoment 233.859677 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7715.125140
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -2984.342051 eV
added-field ion interaction 9193.426465 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5591
2.7508 2.0661 2.0661 2.0891 1.7455 0.6145 0.8833 0.8833 0.5591 0.5591
0.6180 0.6180 0.6552 0.6552 0.6399 0.5571 0.4812 0.4812 0.3700 0.3700
0.2159 0.2434 0.2434 0.2496 0.2496 0.2655 0.1668 0.1668 0.1456 0.1456
0.1548 0.1548 0.0474 0.0548 0.0548 0.0076 0.0540 0.0243 0.0243 0.0311
free energy = -0.241805565467E+05 energy without entropy= -0.241805212274E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4719
total energy-change (2. order) : 0.2072588E+05 (-0.1089968E+04)
number of electron 415.9999999 magnetization
augmentation part 21.5481409 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 19,
dipolmoment 64.413656 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7424.475763
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -226.409065 eV
added-field ion interaction 1224.227680 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5482
2.7667 2.0826 2.0826 2.1343 1.6285 0.5776 0.8834 0.8834 0.5518 0.5518
0.6856 0.6575 0.6575 0.6199 0.6199 0.5360 0.5052 0.5052 0.3878 0.3878
0.2416 0.2512 0.2512 0.2692 0.2057 0.2057 0.1695 0.1695 0.1497 0.1497
0.1529 0.1529 0.0466 0.0797 0.0797 0.0243 0.0243 0.0065 0.0554 0.0554
0.0290
free energy = -0.345467386229E+04 energy without entropy= -0.345462418662E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4435
total energy-change (2. order) : 0.3065249E+04 (-0.3065791E+03)
number of electron 415.9999998 magnetization
augmentation part 17.9538860 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 16,
dipolmoment 24.801253 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7357.553681
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -33.564884 eV
added-field ion interaction 259.083892 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5580
2.7631 2.1680 2.1680 2.1430 1.6393 0.6876 0.8834 0.8834 0.6328 0.6328
0.6609 0.6609 0.6832 0.6757 0.6757 0.3905 0.5524 0.4479 0.4479 0.3577
0.3577 0.3145 0.3145 0.1745 0.2806 0.1490 0.1490 0.1660 0.1660 0.2070
0.2070 0.1584 0.1584 0.1449 0.0441 0.0613 0.0613 0.0081 0.0078 0.0305
0.0605 0.0605
free energy = -0.389424912401E+03 energy without entropy= -0.389388688755E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4286
total energy-change (2. order) : 0.9499161E+03 (-0.1057335E+03)
number of electron 415.9999998 magnetization
augmentation part 17.3300657 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 14,
dipolmoment 3.997926 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7331.070205
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.872183 eV
added-field ion interaction 24.373646 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5657
2.7417 2.1689 2.1689 2.1470 1.6239 0.6747 0.6747 0.8796 0.8796 0.6831
0.6831 0.6718 0.6718 0.6864 0.6583 0.6583 0.5700 0.4971 0.4971 0.4133
0.4133 0.3296 0.3296 0.1980 0.1980 0.2322 0.2322 0.2781 0.2065 0.2065
0.1654 0.1654 0.1484 0.1484 0.0473 0.0894 0.0894 0.0297 0.0297 0.0067
0.0525 0.0525 0.0278
free energy = 0.560491174982E+03 energy without entropy= 0.560499996048E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4242
total energy-change (2. order) : 0.2660346E+03 (-0.5485269E+02)
number of electron 415.9999998 magnetization
augmentation part 17.8830589 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 13,
dipolmoment -4.489630 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7323.972595
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.099915 eV
added-field ion interaction -0.181498 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5963
2.7754 2.1481 2.1481 2.1870 1.7788 1.1121 1.1121 0.8035 0.8035 0.8687
0.8687 0.6866 0.6866 0.7006 0.6801 0.6801 0.5748 0.5748 0.4168 0.4168
0.4687 0.4127 0.4127 0.2469 0.2469 0.2848 0.2428 0.2428 0.1847 0.1847
0.1601 0.1601 0.1712 0.1712 0.1601 0.1601 0.0472 0.0565 0.0565 0.0077
0.0565 0.0247 0.0247 0.0278
free energy = 0.826525813378E+03 energy without entropy= 0.826554392549E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4425
total energy-change (2. order) :-0.2173836E+04 (-0.1716573E+03)
number of electron 415.9999999 magnetization
augmentation part 17.7470378 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 34,
dipolmoment 35.281617 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8079.817656
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -67.925816 eV
added-field ion interaction 194.826075 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5713
2.5153 2.5153 2.3273 1.5872 1.5872 1.0621 1.0621 0.6806 0.6806 0.8126
0.8126 0.7390 0.7390 0.5636 0.5324 0.5324 0.4766 0.4766 0.2822 0.2822
0.1801 0.2401 0.2401 0.2610 0.2610 0.2238 0.2238 0.0994 0.0994 0.0856
0.1478 0.1478 0.1331 0.1097 0.0375 0.0375 0.0169 0.0169 0.0177 0.0065
free energy = -0.134730984753E+04 energy without entropy= -0.134727563304E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4713
total energy-change (2. order) :-0.2420497E+04 (-0.8598264E+03)
number of electron 415.9999999 magnetization
augmentation part 21.7302757 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 44,
dipolmoment -154.912571 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7610.504050
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1309.517269 eV
added-field ion interaction 4891.930689 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5551
2.4870 2.4870 2.1458 1.6374 1.6374 1.0534 1.0534 0.6755 0.6755 0.8120
0.8120 0.7415 0.7415 0.5633 0.5326 0.5326 0.4696 0.4696 0.3013 0.3013
0.2481 0.2481 0.1908 0.2663 0.2663 0.2173 0.2173 0.1529 0.1529 0.0925
0.0925 0.1200 0.1200 0.0562 0.0562 0.0382 0.0382 0.0228 0.0228 0.0046
0.0046
free energy = -0.376780721429E+04 energy without entropy= -0.376779753487E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4734
total energy-change (2. order) :-0.2851944E+05 (-0.9102337E+03)
number of electron 415.9999999 magnetization
augmentation part 11.4027116 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 28,
dipolmoment 304.605497 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7841.170814
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -5063.063575 eV
added-field ion interaction 13756.844620 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5486
2.4820 2.4820 2.1551 1.6427 1.6427 1.0306 1.0306 0.6716 0.6716 0.8079
0.8079 0.7472 0.7472 0.5667 0.5381 0.5381 0.4271 0.4271 0.3764 0.3764
0.2414 0.2361 0.2361 0.2406 0.2406 0.2602 0.2602 0.1206 0.1206 0.0928
0.0928 0.1484 0.1484 0.1311 0.0839 0.0839 0.0382 0.0382 0.0198 0.0059
0.0155 0.0155
free energy = -0.322872462131E+05 energy without entropy= -0.322872214458E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4699
total energy-change (2. order) : 0.2680592E+05 (-0.8320239E+03)
number of electron 415.9999999 magnetization
augmentation part 19.0594634 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 20,
dipolmoment 84.979576 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7457.207058
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -394.064243 eV
added-field ion interaction 1856.475682 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5409
2.5076 2.5076 2.1566 1.6456 1.6456 1.0463 1.0463 0.6598 0.6598 0.7952
0.7952 0.7331 0.7331 0.5659 0.5451 0.5451 0.4230 0.4230 0.4535 0.4535
0.2417 0.2299 0.2299 0.2586 0.2586 0.2393 0.2393 0.1399 0.1399 0.1568
0.1374 0.1374 0.0901 0.0901 0.0831 0.0831 0.0394 0.0394 0.0234 0.0234
0.0165 0.0165 0.0036
free energy = -0.548133110097E+04 energy without entropy= -0.548129153492E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4477
total energy-change (2. order) : 0.4944143E+04 (-0.2378405E+03)
number of electron 415.9999998 magnetization
augmentation part 18.1412742 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 16,
dipolmoment 24.522092 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7357.485464
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -32.813530 eV
added-field ion interaction 256.543163 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5549
2.5663 2.5663 2.0394 1.6668 1.6668 1.1451 1.1451 0.6709 0.6709 0.8103
0.8103 0.7935 0.7935 0.6174 0.6174 0.5514 0.5147 0.5147 0.4257 0.4257
0.3380 0.3380 0.1689 0.2979 0.2108 0.2108 0.2275 0.2275 0.1225 0.1225
0.2115 0.2115 0.0716 0.1329 0.1329 0.0931 0.0931 0.0665 0.0333 0.0333
0.0216 0.0216 0.0078 0.0078
free energy = -0.537188123123E+03 energy without entropy= -0.537154828986E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4561
total energy-change (2. order) :-0.6748349E+04 (-0.5649587E+03)
number of electron 415.9999999 magnetization
augmentation part 15.6213863 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 35,
dipolmoment 88.033440 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8086.164654
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -422.895685 eV
added-field ion interaction 730.171605 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5319
2.4410 2.4410 2.0080 1.5155 1.5155 1.1729 1.1729 0.9203 0.9203 0.6911
0.6911 0.4949 0.4949 0.4809 0.4698 0.4698 0.4084 0.4084 0.1440 0.1440
0.1235 0.1235 0.2624 0.2352 0.2352 0.1901 0.1901 0.1441 0.1441 0.1478
0.1478 0.0934 0.0484 0.0484 0.0496 0.0343 0.0343 0.0069 0.0062 0.0062
free energy = -0.728553718147E+04 energy without entropy= -0.728552508181E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4728
total energy-change (2. order) :-0.4163660E+04 (-0.1134258E+04)
number of electron 415.9999999 magnetization
augmentation part 24.3562543 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 87,
dipolmoment -132.231689 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7561.859043
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -954.133175 eV
added-field ion interaction 3777.736916 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5296
2.4523 2.4024 2.4024 1.3791 1.3791 1.1500 1.1500 0.9237 0.9237 0.7362
0.7362 0.4996 0.4996 0.4110 0.4110 0.4508 0.4508 0.4002 0.2036 0.3191
0.3191 0.2849 0.1069 0.1270 0.1270 0.1560 0.1560 0.1947 0.1947 0.1181
0.1181 0.1413 0.1489 0.0625 0.0625 0.0372 0.0372 0.0266 0.0104 0.0008
0.0019
free energy = -0.114491967422E+05 energy without entropy= -0.114491652563E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4740
total energy-change (2. order) : 0.2340488E+05 (-0.5112088E+03)
number of electron 415.9999999 magnetization
augmentation part 20.2425655 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 113,
dipolmoment 338.159951 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7902.814999
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -6239.966437 eV
added-field ion interaction 16266.171641 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5234
2.4841 2.3989 2.3989 1.1826 1.1826 1.1985 1.1985 0.8626 0.8626 0.8582
0.8582 0.5903 0.5903 0.5077 0.5077 0.3653 0.3653 0.4459 0.2171 0.3144
0.3144 0.2856 0.1382 0.1382 0.1742 0.1742 0.2195 0.2195 0.0861 0.1494
0.1494 0.1431 0.0897 0.0897 0.0784 0.0131 0.0011 0.0002 0.0346 0.0346
0.0211 0.0408
free energy = 0.119556801476E+05 energy without entropy= 0.119556867985E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4738
total energy-change (2. order) :-0.1813274E+05 (-0.8097667E+03)
number of electron 415.9999999 magnetization
augmentation part 19.6070951 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 126,
dipolmoment -217.424852 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7747.001337
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -2579.623216 eV
added-field ion interaction 8179.441173 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5136
2.4831 2.3855 2.3855 1.3164 1.3164 1.2142 1.2142 0.8140 0.8140 0.7477
0.7477 0.6134 0.6134 0.4992 0.4992 0.3784 0.3784 0.4006 0.3456 0.3456
0.2155 0.2730 0.1940 0.1940 0.2163 0.2163 0.1267 0.1267 0.1000 0.1572
0.1572 0.1374 0.0834 0.0834 0.0852 0.0439 0.0439 0.0353 0.0353 0.0379
0.0072 0.0026 0.0009
free energy = -0.617706380406E+04 energy without entropy= -0.617705528928E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4721
total energy-change (2. order) : 0.7162726E+04 (-0.4517099E+03)
number of electron 415.9999999 magnetization
augmentation part 19.6070951 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 132,
dipolmoment -67.887705 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7413.898230
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -251.489675 eV
added-field ion interaction 1316.714456 eV (added to PSCEN)
free energy = 0.985662131964E+03 energy without entropy= 0.985694274647E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 1.0818
(the norm of the test charge is 1.0000)
1 -98.6034 2 -79.4083 3 -98.6033 4 -79.4083 5-136.9934
6-117.7984 7-136.9934 8-117.7984 9 -98.6034 10 -79.4083
11 -98.6033 12 -79.4083 13-136.9934 14-117.7984 15-136.9934
16-117.7984 17 -98.6034 18 -79.4083 19 -98.6033 20 -79.4083
21-136.9934 22-117.7984 23-136.9934 24-117.7984 25 -98.6034
26 -79.4083 27 -98.6033 28 -79.4083 29-136.9934 30-117.7984
31-136.9934 32-117.7984 33-129.9110 34 -73.0001 35 -92.1951
36-111.3901 37-129.9110 38 -73.0001 39 -92.1951 40-111.3901
41-129.9110 42 -73.0001 43 -92.1951 44-111.3901 45-129.9110
46 -73.0001 47 -92.1951 48-111.3901
E-fermi : -4.6017 XC(G=0): -5.4140 alpha+bet : -1.7883
Fermi energy: -4.6016693738
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -109.1963 2.00000
2 -109.1982 2.00000
3 -109.1958 2.00000
4 -109.1973 2.00000
5 -91.1960 2.00000
6 -91.1893 2.00000
7 -91.1903 2.00000
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10 -86.1183 2.00000
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12 -86.1158 2.00000
13 -72.0011 2.00000
14 -71.9946 2.00000
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20 -67.6610 2.00000
21 -65.1450 2.00000
22 -64.9470 2.00000
23 -64.9604 2.00000
24 -64.9574 2.00000
25 -64.7208 2.00000
26 -64.6276 2.00000
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28 -64.3896 2.00000
29 -72.9642 2.00000
30 -56.5212 2.00000
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35 -56.8931 2.00000
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60 -34.9926 2.00000
61 -35.7388 2.00000
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68 -32.9429 2.00000
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70 -31.6759 2.00000
71 -32.2093 2.00000
72 -32.3647 2.00000
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75 -31.1209 2.00000
76 -30.2341 2.00000
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84 -29.7636 2.00000
85 -28.8089 2.00000
86 -28.6374 2.00000
87 -29.1684 2.00000
88 -28.8468 2.00000
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90 -26.8482 2.00000
91 -27.4076 2.00000
92 -26.6134 2.00000
93 -26.5849 2.00000
94 -26.4817 2.00000
95 -27.5520 2.00000
96 -26.2570 2.00000
97 -26.1861 2.00000
98 -27.2590 2.00000
99 -26.8581 2.00000
100 -26.0866 2.00000
101 -26.1543 2.00000
102 -26.7179 2.00000
103 -26.4768 2.00000
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109 -23.4826 2.00000
110 -23.3080 2.00000
111 -23.0757 2.00000
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116 -21.8694 2.00000
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122 -21.4525 2.00000
123 -21.1739 2.00000
124 -19.3968 2.00000
125 -20.7851 2.00000
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128 -16.9875 2.00000
129 -17.7263 2.00000
130 -17.5058 2.00000
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132 -17.5232 2.00000
133 -16.5632 2.00000
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135 -15.4312 2.00000
136 -15.3647 2.00000
137 -15.3042 2.00000
138 -15.4818 2.00000
139 -15.4736 2.00000
140 -15.0908 2.00000
141 -15.0195 2.00000
142 -15.0674 2.00000
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144 -14.3367 2.00000
145 -14.1508 2.00000
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149 -13.2570 2.00000
150 -13.1451 2.00000
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152 -13.3110 2.00000
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155 -12.6874 2.00000
156 -12.0744 2.00000
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158 -11.3913 2.00000
159 -11.2768 2.00000
160 -10.9523 2.00000
161 -11.2787 2.00000
162 -11.0768 2.00000
163 -11.0544 2.00000
164 -10.8076 2.00000
165 -10.7093 2.00000
166 -10.5218 2.00000
167 -10.1982 2.00000
168 -10.3523 2.00000
169 -10.1193 2.00000
170 -9.8744 2.00000
171 -9.9267 2.00000
172 -9.6919 2.00000
173 -9.6067 2.00000
174 -9.7919 2.00000
175 -9.6518 2.00000
176 -8.8037 2.00000
177 -8.6760 2.00000
178 -8.9096 2.00000
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180 -8.8065 2.00000
181 -8.1841 2.00000
182 -8.3715 2.00000
183 -8.2618 2.00000
184 -7.9086 2.00000
185 -7.7333 2.00000
186 -7.6594 2.00000
187 -7.5546 2.00000
188 -7.4031 2.00000
189 -7.2181 2.00000
190 -7.0939 2.00000
191 -6.8965 2.00000
192 -7.2399 2.00000
193 -6.7206 2.00000
194 -5.9775 2.00000
195 -6.2619 2.00000
196 -5.9808 2.00000
197 -5.9783 2.00000
198 -5.8018 2.00000
199 -5.7932 2.00000
200 -5.5760 2.00000
201 -5.4340 2.00000
202 -5.1027 2.00000
203 -5.0786 2.00000
204 -4.8435 2.00000
205 -4.6887 1.98621
206 -4.8443 2.00000
207 -4.5363 0.06455
208 -4.4265 0.00000
209 -4.3347 0.00000
210 -4.5968 0.89021
211 -4.1686 0.00000
212 -4.2073 0.00000
213 -4.0754 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
43.308 49.742 0.000 0.271 0.374 0.000 0.365 0.505
49.742 57.135 0.000 0.310 0.428 0.000 0.418 0.578
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0.271 0.310 -0.000 8.914 0.019 -0.000 12.070 0.025
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0.365 0.418 -0.000 12.070 0.025 -0.000 16.364 0.033
0.505 0.578 -0.000 0.025 11.946 -0.000 0.033 16.199
total augmentation occupancy for first ion, spin component: 1
286.391 ******* -0.000 21.596 -12.601 -0.000 -16.029 11.460
******* 229.431 -0.000 -18.751 11.737 0.000 14.000 -10.547
-0.000 0.000 7.503 0.000 0.000 -5.972 -0.000 0.000
21.596 -18.751 -0.000 12.892 0.628 -0.000 -9.716 -0.347
-12.601 11.737 -0.000 0.628 10.838 0.000 -0.374 -8.111
-0.000 0.000 -5.972 -0.000 -0.000 5.202 -0.000 0.000
-16.029 14.000 -0.000 -9.716 -0.374 0.000 7.828 0.202
11.460 -10.547 0.000 -0.347 -8.111 -0.000 0.202 6.712
------------------------ 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. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
Edisp (eV) -15.34528
E6 (eV) : -8.6498
E8 (eV) : -6.6955
% E8 : 43.63
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 456.05471 456.05471 456.05471
Ewald 100359.82774 99432.64042************ -0.00000 -0.00000 0.00000
Hartree107832.00813107789.29512************ 0.00000 -0.00000 -0.00000
E(xc) -1786.36742 -1778.92218 -1764.50835 0.00000 0.00000 -0.00002
Local ************************213547.02369 -0.00000 -0.00000 0.00000
n-local 1723.05105 1536.42505 1902.57295 2.12642 -0.49435 0.92135
augment 246.73510 146.95423 100.31674 0.00000 0.00000 0.00003
Kinetic 8901.88332 7926.09872 7704.75823 2.55735 0.16143 -2.38512
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -14.98402 -14.82944 -5.51610 0.00000 -0.00000 -0.00000
-------------------------------------------------------------------------------------
Total 1892.89701 419.37839 2893.65971 0.00000 0.00000 0.00000
in kB 1142.06992 253.02985 1745.87509 0.00000 0.00000 0.00000
external pressure = 1046.99 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 520.00
volume of cell : 2655.49
direct lattice vectors reciprocal lattice vectors
10.955200000 0.000000000 0.000000000 0.091280853 0.000000000 0.000000000
0.000000000 12.650000000 0.000000000 0.000000000 0.079051383 0.000000000
0.000000000 0.000000000 19.161700000 0.000000000 0.000000000 0.052187436
length of vectors
10.955200000 12.650000000 19.161700000 0.091280853 0.079051383 0.052187436
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.182E+02 -.685E-13 0.106E+04 -.576E+02 -.107E-13 -.109E+04 -.673E+01 0.347E-17 -.238E+02 -.183E+01 -.754E-11 -.546E+00
0.182E+02 -.323E-13 0.106E+04 -.576E+02 0.213E-13 -.109E+04 -.673E+01 0.173E-17 -.238E+02 -.183E+01 -.748E-11 -.546E+00
0.182E+02 -.110E-12 -.106E+04 -.576E+02 -.355E-13 0.109E+04 -.673E+01 0.104E-16 0.238E+02 -.183E+01 0.464E-11 0.545E+00
0.182E+02 -.324E-12 -.106E+04 -.576E+02 0.711E-14 0.109E+04 -.673E+01 -.651E-17 0.238E+02 -.183E+01 0.536E-11 0.545E+00
0.182E+02 0.553E-12 0.106E+04 -.576E+02 -.284E-13 -.109E+04 -.673E+01 -.791E-17 -.238E+02 -.183E+01 -.782E-11 -.546E+00
0.182E+02 0.293E-12 0.106E+04 -.576E+02 0.142E-13 -.109E+04 -.673E+01 0.347E-17 -.238E+02 -.183E+01 -.882E-11 -.546E+00
0.182E+02 -.991E-13 -.106E+04 -.576E+02 -.355E-13 0.109E+04 -.673E+01 -.202E-16 0.238E+02 -.183E+01 0.547E-11 0.545E+00
0.182E+02 -.212E-12 -.106E+04 -.576E+02 -.426E-13 0.109E+04 -.673E+01 0.623E-17 0.238E+02 -.183E+01 0.533E-11 0.545E+00
0.182E+02 -.616E-12 0.106E+04 -.576E+02 -.462E-13 -.109E+04 -.673E+01 0.520E-17 -.238E+02 -.183E+01 -.614E-11 -.546E+00
0.182E+02 -.506E-12 0.106E+04 -.576E+02 -.385E-13 -.109E+04 -.673E+01 -.694E-17 -.238E+02 -.183E+01 -.746E-11 -.546E+00
0.182E+02 0.116E-11 -.106E+04 -.576E+02 -.142E-13 0.109E+04 -.673E+01 0.997E-17 0.238E+02 -.183E+01 0.205E-11 0.545E+00
0.182E+02 -.223E-12 -.106E+04 -.576E+02 -.464E-13 0.109E+04 -.673E+01 -.163E-17 0.238E+02 -.183E+01 0.340E-11 0.545E+00
0.182E+02 0.881E-12 0.106E+04 -.576E+02 -.604E-13 -.109E+04 -.673E+01 0.289E-17 -.238E+02 -.183E+01 -.640E-11 -.546E+00
0.182E+02 -.175E-11 0.106E+04 -.576E+02 -.493E-14 -.109E+04 -.673E+01 0.423E-17 -.238E+02 -.183E+01 -.599E-11 -.546E+00
0.182E+02 -.210E-12 -.106E+04 -.576E+02 -.568E-13 0.109E+04 -.673E+01 -.346E-18 0.238E+02 -.183E+01 0.335E-11 0.545E+00
0.182E+02 -.131E-11 -.106E+04 -.576E+02 -.610E-13 0.109E+04 -.673E+01 -.104E-16 0.238E+02 -.183E+01 0.381E-11 0.545E+00
0.182E+02 -.584E-12 0.106E+04 -.576E+02 -.426E-13 -.109E+04 -.673E+01 0.347E-17 -.238E+02 -.183E+01 -.846E-11 -.546E+00
0.182E+02 0.708E-13 0.106E+04 -.576E+02 0.711E-14 -.109E+04 -.673E+01 0.217E-17 -.238E+02 -.183E+01 -.765E-11 -.546E+00
0.182E+02 0.183E-12 -.106E+04 -.576E+02 -.391E-13 0.109E+04 -.673E+01 0.173E-17 0.238E+02 -.183E+01 0.378E-11 0.545E+00
0.182E+02 -.261E-12 -.106E+04 -.576E+02 -.533E-13 0.109E+04 -.673E+01 0.347E-17 0.238E+02 -.183E+01 0.278E-11 0.545E+00
0.182E+02 -.140E-11 0.106E+04 -.576E+02 -.142E-13 -.109E+04 -.673E+01 -.173E-17 -.238E+02 -.183E+01 -.805E-11 -.546E+00
0.182E+02 -.217E-12 0.106E+04 -.576E+02 -.426E-13 -.109E+04 -.673E+01 -.139E-16 -.238E+02 -.183E+01 -.650E-11 -.546E+00
0.182E+02 -.225E-11 -.106E+04 -.576E+02 -.782E-13 0.109E+04 -.673E+01 -.759E-18 0.238E+02 -.183E+01 0.232E-11 0.545E+00
0.182E+02 -.343E-13 -.106E+04 -.576E+02 0.142E-13 0.109E+04 -.673E+01 -.104E-16 0.238E+02 -.183E+01 0.270E-11 0.545E+00
0.182E+02 -.294E-12 0.106E+04 -.576E+02 -.782E-13 -.109E+04 -.673E+01 -.173E-17 -.238E+02 -.183E+01 -.826E-11 -.546E+00
0.182E+02 0.284E-12 0.106E+04 -.576E+02 -.284E-13 -.109E+04 -.673E+01 0.434E-18 -.238E+02 -.183E+01 -.761E-11 -.546E+00
0.182E+02 0.613E-12 -.106E+04 -.576E+02 -.462E-13 0.109E+04 -.673E+01 0.339E-18 0.238E+02 -.183E+01 0.487E-11 0.545E+00
0.182E+02 0.361E-12 -.106E+04 -.576E+02 -.392E-13 0.109E+04 -.673E+01 0.000E+00 0.238E+02 -.183E+01 0.398E-11 0.545E+00
0.182E+02 0.358E-11 0.106E+04 -.576E+02 -.711E-14 -.109E+04 -.673E+01 0.480E-17 -.238E+02 -.183E+01 -.800E-11 -.546E+00
0.182E+02 0.174E-11 0.106E+04 -.576E+02 -.426E-13 -.109E+04 -.673E+01 0.867E-18 -.238E+02 -.183E+01 -.907E-11 -.546E+00
0.182E+02 -.215E-11 -.106E+04 -.576E+02 0.000E+00 0.109E+04 -.673E+01 0.576E-17 0.238E+02 -.183E+01 0.419E-11 0.545E+00
0.182E+02 -.290E-12 -.106E+04 -.576E+02 -.425E-13 0.109E+04 -.673E+01 0.694E-17 0.238E+02 -.183E+01 0.338E-11 0.545E+00
-.171E+03 -.414E-11 0.347E-06 0.115E+03 0.355E-13 0.410E-11 0.131E+02 -.558E-17 0.383E-16 -.129E+02 -.778E-10 -.907E-04
-.171E+03 -.380E-12 0.347E-06 0.115E+03 0.853E-13 0.416E-11 0.131E+02 0.104E-16 0.165E-16 -.129E+02 -.771E-10 -.907E-04
-.171E+03 0.473E-11 0.347E-06 0.115E+03 0.782E-13 0.413E-11 0.131E+02 0.160E-16 -.846E-17 -.129E+02 -.787E-10 -.907E-04
-.171E+03 0.194E-12 0.347E-06 0.115E+03 0.171E-12 0.414E-11 0.131E+02 0.312E-16 0.139E-16 -.129E+02 -.799E-10 -.907E-04
-.171E+03 -.119E-10 0.347E-06 0.115E+03 -.711E-13 0.410E-11 0.131E+02 -.262E-16 0.288E-16 -.129E+02 -.798E-10 -.907E-04
-.171E+03 -.283E-11 0.347E-06 0.115E+03 0.184E-12 0.419E-11 0.131E+02 -.607E-17 0.512E-16 -.129E+02 -.807E-10 -.907E-04
-.171E+03 0.489E-11 0.347E-06 0.115E+03 -.142E-13 0.412E-11 0.131E+02 -.694E-17 0.364E-16 -.129E+02 -.808E-10 -.907E-04
-.171E+03 -.889E-11 0.347E-06 0.115E+03 -.306E-13 0.416E-11 0.131E+02 0.694E-17 -.321E-16 -.129E+02 -.776E-10 -.907E-04
-.171E+03 0.138E-10 0.347E-06 0.115E+03 0.284E-13 0.415E-11 0.131E+02 -.151E-16 -.214E-16 -.129E+02 -.826E-10 -.907E-04
-.171E+03 -.122E-11 0.347E-06 0.115E+03 0.156E-12 0.418E-11 0.131E+02 -.207E-16 0.408E-16 -.129E+02 -.818E-10 -.907E-04
-.171E+03 -.333E-11 0.347E-06 0.115E+03 0.284E-13 0.411E-11 0.131E+02 -.499E-17 0.243E-16 -.129E+02 -.814E-10 -.907E-04
-.171E+03 0.271E-12 0.347E-06 0.115E+03 0.227E-12 0.421E-11 0.131E+02 -.108E-17 -.295E-16 -.129E+02 -.802E-10 -.907E-04
-.171E+03 0.633E-11 0.347E-06 0.115E+03 0.568E-13 0.411E-11 0.131E+02 0.199E-16 -.294E-16 -.129E+02 -.796E-10 -.907E-04
-.171E+03 -.230E-11 0.347E-06 0.115E+03 0.453E-16 0.417E-11 0.131E+02 -.152E-16 -.412E-17 -.129E+02 -.793E-10 -.907E-04
-.171E+03 0.565E-11 0.347E-06 0.115E+03 0.568E-13 0.412E-11 0.131E+02 0.347E-17 -.156E-16 -.129E+02 -.795E-10 -.907E-04
-.171E+03 0.293E-11 0.347E-06 0.115E+03 0.568E-13 0.415E-11 0.131E+02 -.520E-17 -.382E-16 -.129E+02 -.827E-10 -.907E-04
-----------------------------------------------------------------------------------------------
-.215E+04 0.616E-12 0.841E-04 0.540E-12 0.771E-13 -.853E-13 -.622E+01 -.239E-16 0.427E-13 -.265E+03 -.134E-08 -.121E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.94301 1.58125 -0.03810 2.461853 -0.000000 -55.649822
-0.79579 -0.00000 -0.03810 2.461853 -0.000000 -55.649822
1.94301 1.58125 3.19978 2.461853 -0.000000 55.649822
-0.79579 -0.00000 3.19978 2.461853 -0.000000 55.649822
7.42061 1.58125 -0.03810 2.461853 -0.000000 -55.649822
4.68181 0.00000 -0.03810 2.461853 -0.000000 -55.649822
7.42061 1.58125 3.19978 2.461853 -0.000000 55.649822
4.68181 -0.00000 3.19978 2.461853 -0.000000 55.649822
1.94301 4.74375 -0.03810 2.461853 -0.000000 -55.649822
-0.79579 3.16250 -0.03810 2.461853 -0.000000 -55.649822
1.94301 4.74375 3.19978 2.461853 -0.000000 55.649822
-0.79579 3.16250 3.19978 2.461853 -0.000000 55.649822
7.42061 4.74375 -0.03810 2.461853 -0.000000 -55.649822
4.68181 3.16250 -0.03810 2.461853 -0.000000 -55.649822
7.42061 4.74375 3.19978 2.461853 -0.000000 55.649822
4.68181 3.16250 3.19978 2.461853 -0.000000 55.649822
1.94301 7.90625 -0.03810 2.461853 -0.000000 -55.649822
-0.79579 6.32500 -0.03810 2.461853 -0.000000 -55.649822
1.94301 7.90625 3.19978 2.461853 -0.000000 55.649822
-0.79579 6.32500 3.19978 2.461853 -0.000000 55.649822
7.42061 7.90625 -0.03810 2.461853 -0.000000 -55.649822
4.68181 6.32500 -0.03810 2.461853 -0.000000 -55.649822
7.42061 7.90625 3.19978 2.461853 -0.000000 55.649822
4.68181 6.32500 3.19978 2.461853 -0.000000 55.649822
1.94301 11.06875 -0.03810 2.461853 -0.000000 -55.649822
-0.79579 9.48750 -0.03810 2.461853 -0.000000 -55.649822
1.94301 11.06875 3.19978 2.461853 -0.000000 55.649822
-0.79579 9.48750 3.19978 2.461853 -0.000000 55.649822
7.42061 11.06875 -0.03810 2.461853 -0.000000 -55.649822
4.68181 9.48750 -0.03810 2.461853 -0.000000 -55.649822
7.42061 11.06875 3.19978 2.461853 -0.000000 55.649822
4.68181 9.48750 3.19978 2.461853 -0.000000 55.649822
7.79957 1.58125 1.58084 -4.923706 -0.000000 0.000000
10.53837 -0.00000 1.58084 -4.923706 -0.000000 0.000000
2.32197 1.58125 1.58084 -4.923706 0.000000 0.000000
5.06077 -0.00000 1.58084 -4.923706 0.000000 0.000000
7.79957 4.74375 1.58084 -4.923706 0.000000 0.000000
10.53837 3.16250 1.58084 -4.923706 -0.000000 0.000000
2.32197 4.74375 1.58084 -4.923706 0.000000 0.000000
5.06077 3.16250 1.58084 -4.923706 0.000000 0.000000
7.79957 7.90625 1.58084 -4.923706 -0.000000 0.000000
10.53837 6.32500 1.58084 -4.923706 0.000000 0.000000
2.32197 7.90625 1.58084 -4.923706 -0.000000 0.000000
5.06077 6.32500 1.58084 -4.923706 0.000000 0.000000
7.79957 11.06875 1.58084 -4.923706 0.000000 0.000000
10.53837 9.48750 1.58084 -4.923706 -0.000000 0.000000
2.32197 11.06875 1.58084 -4.923706 0.000000 0.000000
5.06077 9.48750 1.58084 -4.923706 0.000000 0.000000
-----------------------------------------------------------------------------------
total drift: -2419.430167 -0.000000 -0.012058
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = 970.3168498593 eV
energy without entropy= 970.3489925423 energy(sigma->0) = 970.33292120
d Force = 0.5068522E+01[-0.521E+01, 0.153E+02] d Energy =-0.9740499E+03 0.979E+03
d Force = 0.1442731E+03[ 0.155E+03, 0.133E+03] d Ewald = 0.1445951E+03-0.322E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 5 -------------------------------------------
--------------------------------------- Iteration 5( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5648
total energy-change (2. order) : 0.3009681E+04 (-0.1924244E+05)
number of electron 416.0000002 magnetization
augmentation part 62.4745808 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 130,
dipolmoment 55.289001 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -10481.128814
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -166.807429 eV
added-field ion interaction 1140.793972 eV (added to PSCEN)
free energy = -0.316738264872E+04 energy without entropy= -0.316735574330E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4159
total energy-change (2. order) : 0.2362204E+04 (-0.1766259E+04)
number of electron 416.0000000 magnetization
augmentation part 26.4517935 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 127,
dipolmoment 24.610806 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -10422.416344
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -33.051378 eV
added-field ion interaction 296.032561 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4958
0.4958
free energy = -0.805178248057E+03 energy without entropy= -0.805134847923E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3904
total energy-change (2. order) : 0.1876587E+03 (-0.4598011E+03)
number of electron 416.0000000 magnetization
augmentation part 16.5516512 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 126,
dipolmoment 14.886722 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -10412.687900
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -12.093056 eV
added-field ion interaction 139.306768 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6433
0.6433 0.6433
free energy = -0.617519583194E+03 energy without entropy= -0.617454524328E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3753
total energy-change (2. order) : 0.3793868E+03 (-0.1581737E+03)
number of electron 416.0000000 magnetization
augmentation part 13.1802084 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 125,
dipolmoment 6.260252 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -10406.026943
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -2.138560 eV
added-field ion interaction 45.147443 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1368
1.3627 1.3627 0.6849
free energy = -0.238132741827E+03 energy without entropy= -0.238090157177E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3290
total energy-change (2. order) :-0.3535235E+03 (-0.9543597E+02)
number of electron 416.0000000 magnetization
augmentation part 32.9472527 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 124,
dipolmoment 2.124514 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -10401.528783
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.246296 eV
added-field ion interaction 9.195496 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4530
2.1607 2.1607 0.7453 0.7453
free energy = -0.591656191915E+03 energy without entropy= -0.591612463993E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3670
total energy-change (2. order) :-0.2599697E+03 (-0.3176434E+02)
number of electron 416.0000000 magnetization
augmentation part 34.6344339 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 124,
dipolmoment 2.933242 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -10401.473269
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.469498 eV
added-field ion interaction 10.479920 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2185
1.8002 1.8002 0.8781 0.8781 0.7359
free energy = -0.851625873290E+03 energy without entropy= -0.851586626766E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3993
total energy-change (2. order) : 0.6343107E+03 (-0.1609602E+02)
number of electron 416.0000000 magnetization
augmentation part 25.9919694 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 124,
dipolmoment -0.096396 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -10404.676098
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000507 eV
added-field ion interaction 5.668244 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1242
2.0927 1.0151 1.0151 1.2992 0.6616 0.6616
free energy = -0.217315173374E+03 energy without entropy= -0.217248269069E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4214
total energy-change (2. order) : 0.2577461E+03 (-0.4381563E+02)
number of electron 416.0000000 magnetization
augmentation part 21.7109228 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 145,
dipolmoment -11.767166 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -11323.695591
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -7.555821 eV
added-field ion interaction 25.876698 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0215
2.2530 0.9993 0.9993 1.1559 0.5536 0.5536 0.6359
free energy = 0.404309202189E+02 energy without entropy= 0.404916120567E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4665
total energy-change (2. order) :-0.8129333E+04 (-0.1232896E+04)
number of electron 416.0000000 magnetization
augmentation part 26.8551939 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 155,
dipolmoment -138.230639 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -10642.644726
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1042.669195 eV
added-field ion interaction 4168.285109 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8823
2.2601 0.9982 0.9982 1.1152 0.5914 0.5321 0.5321 0.0309
free energy = -0.808890211968E+04 energy without entropy= -0.808886479942E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4338
total energy-change (2. order) : 0.5368277E+04 (-0.4538205E+03)
number of electron 416.0000000 magnetization
augmentation part 27.6724368 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 160,
dipolmoment -55.669317 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -10454.149428
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -169.110161 eV
added-field ion interaction 841.114745 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7990
2.3003 1.0180 1.0180 0.9293 0.6541 0.5403 0.5403 0.1500 0.0408
free energy = -0.272062477390E+04 energy without entropy= -0.272058410959E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3979
total energy-change (2. order) : 0.2029412E+04 (-0.9428237E+02)
number of electron 416.0000000 magnetization
augmentation part 20.5933875 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 163,
dipolmoment -26.588633 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -10410.815246
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -38.577130 eV
added-field ion interaction 167.177698 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7261
2.3078 1.0152 1.0152 0.9416 0.6416 0.5397 0.5397 0.1454 0.0574 0.0574
free energy = -0.691213042178E+03 energy without entropy= -0.691200408751E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4040
total energy-change (2. order) : 0.4738150E+03 (-0.1327990E+02)
number of electron 416.0000000 magnetization
augmentation part 20.5065369 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 164,
dipolmoment -17.629076 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -10404.911986
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -16.958874 eV
added-field ion interaction 60.498478 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7101
2.3618 0.9884 0.9884 0.9214 0.7022 0.4639 0.4639 0.3223 0.3223 0.2323
0.0440
free energy = -0.217398080974E+03 energy without entropy= -0.217314893562E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4061
total energy-change (2. order) : 0.2142641E+03 (-0.2510976E+02)
number of electron 416.0000000 magnetization
augmentation part 15.2498622 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 165,
dipolmoment -8.874534 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -10402.777553
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -4.297630 eV
added-field ion interaction 7.147887 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6545
2.3611 0.9961 0.9961 0.9175 0.7109 0.4686 0.4686 0.3137 0.3137 0.2284
0.0440 0.0353
free energy = -0.313400300404E+01 energy without entropy= -0.309147512057E+01
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4227
total energy-change (2. order) : 0.3114408E+01 (-0.4230576E+01)
number of electron 416.0000000 magnetization
augmentation part 15.4045150 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 165,
dipolmoment -8.375323 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -10402.694876
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -3.827728 eV
added-field ion interaction 6.462883 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7216
2.3637 0.8623 0.8623 0.9319 0.9319 0.9560 0.7240 0.4669 0.4669 0.2826
0.2826 0.2055 0.0440
free energy = -0.195952917347E-01 energy without entropy= 0.465517520410E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4228
total energy-change (2. order) : 0.1257845E+02 (-0.7503649E+01)
number of electron 416.0000000 magnetization
augmentation part 16.1427230 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 165,
dipolmoment -7.109427 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -10402.669580
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -2.758082 eV
added-field ion interaction 4.725852 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8510
2.2766 1.4692 1.4692 1.2093 1.2093 1.0841 0.6668 0.6668 0.5219 0.5219
0.2858 0.2858 0.2031 0.0440
free energy = 0.125588526278E+02 energy without entropy= 0.125957681881E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4020
total energy-change (2. order) :-0.1687823E+03 (-0.2541646E+02)
number of electron 416.0000000 magnetization
augmentation part 20.2869929 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 166,
dipolmoment 3.097430 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -10402.809807
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.523529 eV
added-field ion interaction 10.740682 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8322
2.3502 1.4760 1.4760 1.2461 1.2461 1.0861 0.6486 0.6486 0.6185 0.4342
0.4342 0.2856 0.2856 0.2029 0.0440
free energy = -0.156223418721E+03 energy without entropy= -0.156176530438E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4166
total energy-change (2. order) : 0.1920297E+03 (-0.1749567E+02)
number of electron 416.0000000 magnetization
augmentation part 13.6194954 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 145,
dipolmoment -10.428960 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -11322.931566
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -5.934989 eV
added-field ion interaction 21.602541 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8035
2.4229 1.4912 1.4912 1.2117 1.2117 1.0292 0.6710 0.6710 0.5943 0.5943
0.2856 0.2856 0.3254 0.3254 0.2021 0.0440
free energy = 0.358063160906E+02 energy without entropy= 0.358561211308E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4768
total energy-change (2. order) :-0.1444981E+05 (-0.1362728E+04)
number of electron 416.0000000 magnetization
augmentation part 24.4363914 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 135,
dipolmoment 165.217113 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -10711.418499
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1489.525587 eV
added-field ion interaction 5767.731425 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7537
2.4436 1.4985 1.4985 1.2067 1.2067 0.9972 0.6686 0.6686 0.5871 0.5871
0.2844 0.2844 0.3118 0.3118 0.2020 0.0440 0.0112
free energy = -0.144140006084E+05 energy without entropy= -0.144139616905E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4720
total energy-change (2. order) :-0.1997005E+02 (-0.1720436E+04)
number of electron 416.0000001 magnetization
augmentation part 37.2238390 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 151,
dipolmoment -264.386269 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -10894.991362
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -3814.307484 eV
added-field ion interaction 11163.401265 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7046
2.4793 1.5146 1.5146 1.1599 1.1599 0.8884 0.6796 0.6796 0.5548 0.5548
0.2856 0.2856 0.3186 0.3186 0.2017 0.0440 0.0214 0.0214
free energy = -0.144339706616E+05 energy without entropy= -0.144339560658E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4638
total energy-change (2. order) : 0.1108724E+05 (-0.1077351E+04)
number of electron 416.0000000 magnetization
augmentation part 29.7648557 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 159,
dipolmoment -67.240387 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -10485.791936
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -246.716572 eV
added-field ion interaction 1216.471827 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6752
2.5094 1.5064 1.5064 1.1969 1.1969 0.8883 0.6697 0.6697 0.5531 0.5531
0.3414 0.3414 0.2852 0.2852 0.2024 0.0440 0.0214 0.0214 0.0361
free energy = -0.334672966138E+04 energy without entropy= -0.334668124657E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4291
total energy-change (2. order) : 0.2845052E+04 (-0.1563025E+03)
number of electron 416.0000000 magnetization
augmentation part 21.5599490 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 163,
dipolmoment -22.668682 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -10415.518275
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -28.040804 eV
added-field ion interaction 138.589786 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6504
2.4932 1.4972 1.4972 1.2250 1.2250 0.9028 0.6589 0.6589 0.5538 0.5538
0.3271 0.3271 0.2866 0.2866 0.2019 0.1140 0.1140 0.0440 0.0202 0.0202
free energy = -0.501677732453E+03 energy without entropy= -0.501666047524E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4738
total energy-change (2. order) :-0.3165667E+05 (-0.1091373E+04)
number of electron 416.0000000 magnetization
augmentation part 18.5072276 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 144,
dipolmoment 245.395081 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -11331.064414
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -3286.015561 eV
added-field ion interaction -1532.797860 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6213
2.4961 1.4932 1.4932 1.2271 1.2271 0.9059 0.6663 0.6663 0.5555 0.5555
0.3350 0.3350 0.2862 0.2862 0.2022 0.1041 0.1041 0.0440 0.0202 0.0202
0.0241
free energy = -0.321583520630E+05 energy without entropy= -0.321583420762E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4729
total energy-change (2. order) : 0.2024535E+05 (-0.1400156E+04)
number of electron 416.0000000 magnetization
augmentation part 27.3285170 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 134,
dipolmoment 139.342486 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -10650.986183
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1059.509892 eV
added-field ion interaction 4460.695409 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5944
2.4970 1.4866 1.4866 1.2404 1.2404 0.9214 0.6608 0.6608 0.5509 0.5509
0.3323 0.3323 0.2857 0.2857 0.2020 0.1155 0.1155 0.0440 0.0084 0.0202
0.0202 0.0201
free energy = -0.119130001938E+05 energy without entropy= -0.119129258485E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4538
total energy-change (2. order) : 0.8294974E+04 (-0.4280755E+03)
number of electron 416.0000000 magnetization
augmentation part 25.1176607 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 129,
dipolmoment 52.063978 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -10455.501027
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -147.915131 eV
added-field ion interaction 913.408493 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5797
2.4925 1.4994 1.4994 1.2109 1.2109 0.9139 0.6454 0.6454 0.5841 0.5841
0.3331 0.3331 0.2866 0.2866 0.2027 0.2030 0.2030 0.0994 0.0440 0.0203
0.0203 0.0087 0.0072
free energy = -0.361802619667E+04 energy without entropy= -0.361801184040E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4740
total energy-change (2. order) :-0.1389813E+05 (-0.1297715E+04)
number of electron 416.0000001 magnetization
augmentation part 35.2308717 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 148,
dipolmoment -392.980805 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -11107.819081
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -8427.147301 eV
added-field ion interaction 20127.050224 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5570
2.4625 1.4922 1.4922 1.2109 1.2109 0.9249 0.6518 0.6518 0.5955 0.5955
0.3414 0.3414 0.2849 0.2849 0.2028 0.1804 0.1804 0.0806 0.0806 0.0440
0.0203 0.0203 0.0073 0.0091
free energy = -0.175161584843E+05 energy without entropy= -0.175161522155E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4726
total energy-change (2. order) :-0.3432424E+03 (-0.1110933E+04)
number of electron 416.0000000 magnetization
augmentation part 23.7952813 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 136,
dipolmoment 197.223200 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -10777.296586
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -2122.530352 eV
added-field ion interaction 7455.519778 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5348
2.4602 1.4962 1.4962 1.2055 1.2055 0.9252 0.6530 0.6530 0.5953 0.5953
0.3448 0.3448 0.2852 0.2852 0.2028 0.1796 0.1796 0.0807 0.0807 0.0440
0.0203 0.0203 0.0092 0.0015 0.0073
free energy = -0.178594008812E+05 energy without entropy= -0.178593882887E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4722
total energy-change (2. order) : 0.2898928E+04 (-0.1037923E+04)
number of electron 416.0000001 magnetization
augmentation part 37.7527864 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 151,
dipolmoment -266.699901 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -10895.031313
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -3881.357251 eV
added-field ion interaction 11262.465080 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5116
2.4390 1.4929 1.4929 1.2115 1.2115 0.9176 0.6629 0.6629 0.5736 0.5736
0.3376 0.3376 0.2830 0.2830 0.2033 0.1449 0.1449 0.1014 0.0794 0.0440
0.0095 0.0234 0.0234 0.0203 0.0203 0.0074
free energy = -0.149604728975E+05 energy without entropy= -0.149604688830E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4700
total energy-change (2. order) : 0.1234809E+05 (-0.8983694E+03)
number of electron 416.0000000 magnetization
augmentation part 30.9785459 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 159,
dipolmoment -67.592373 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -10488.118519
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -249.306328 eV
added-field ion interaction 1223.206880 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4924
2.4399 1.4840 1.4840 1.2188 1.2188 0.9224 0.6634 0.6634 0.5785 0.5785
0.3461 0.3461 0.2832 0.2832 0.2034 0.1280 0.1280 0.1136 0.0440 0.0360
0.0360 0.0288 0.0203 0.0203 0.0090 0.0099 0.0074
free energy = -0.261238304160E+04 energy without entropy= -0.261234150906E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4313
total energy-change (2. order) : 0.2313219E+04 (-0.2364523E+03)
number of electron 416.0000000 magnetization
augmentation part 22.0270228 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 163,
dipolmoment -22.730237 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -10415.585689
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -28.193296 eV
added-field ion interaction 139.038703 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4902
2.4535 1.4801 1.4801 1.2237 1.2237 0.9203 0.6643 0.6643 0.5761 0.5761
0.3537 0.3537 0.2835 0.2835 0.2362 0.2027 0.1714 0.1714 0.1245 0.1245
0.0440 0.0223 0.0223 0.0203 0.0203 0.0095 0.0117 0.0074
free energy = -0.299164423703E+03 energy without entropy= -0.299121025890E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4746
total energy-change (2. order) :-0.3438603E+05 (-0.9747783E+03)
number of electron 416.0000000 magnetization
augmentation part 13.7105937 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 144,
dipolmoment 246.938771 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -11329.078912
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -3327.487810 eV
added-field ion interaction -1542.298221 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4892
2.4511 1.4714 1.4714 1.2344 1.2344 0.9240 0.6784 0.6784 0.5524 0.5524
0.3290 0.3290 0.3611 0.3611 0.2820 0.2820 0.2018 0.1661 0.1661 0.1514
0.1514 0.0440 0.0220 0.0220 0.0203 0.0203 0.0095 0.0118 0.0074
free energy = -0.346851902080E+05 energy without entropy= -0.346851804154E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4734
total energy-change (2. order) : 0.2257734E+05 (-0.1160133E+04)
number of electron 416.0000000 magnetization
augmentation part 23.9788473 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 134,
dipolmoment 139.993442 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -10652.275907
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1069.432280 eV
added-field ion interaction 4480.999994 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4862
2.4515 1.4693 1.4693 1.2427 1.2427 0.9261 0.6764 0.6764 0.5543 0.5543
0.4334 0.4334 0.3649 0.3649 0.2819 0.2819 0.2019 0.1832 0.1832 0.1537
0.1537 0.1299 0.0440 0.0220 0.0220 0.0203 0.0203 0.0095 0.0074 0.0118
free energy = -0.121078468029E+05 energy without entropy= -0.121078259723E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4569
total energy-change (2. order) : 0.8628293E+04 (-0.3990368E+03)
number of electron 416.0000000 magnetization
augmentation part 24.1465608 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 129,
dipolmoment 52.454527 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -10454.498433
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -150.142577 eV
added-field ion interaction 919.809631 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4794
2.4717 1.4692 1.4692 1.2422 1.2422 0.9241 0.6611 0.6611 0.5352 0.5531
0.5531 0.3436 0.3436 0.3439 0.3439 0.2819 0.2819 0.2044 0.1791 0.1791
0.1414 0.1414 0.1392 0.0440 0.0220 0.0220 0.0203 0.0203 0.0095 0.0118
0.0074
free energy = -0.347955341435E+04 energy without entropy= -0.347955178947E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4250
total energy-change (2. order) : 0.1684850E+04 (-0.9079494E+02)
number of electron 416.0000000 magnetization
augmentation part 19.6520801 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 127,
dipolmoment 30.597580 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -10420.753950
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -51.087196 eV
added-field ion interaction 358.710073 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4880
2.4985 1.4667 1.4667 1.2400 1.2400 0.9390 0.6203 0.6203 0.6373 0.6373
0.5542 0.5542 0.3948 0.3948 0.2810 0.2810 0.2923 0.2923 0.2112 0.1931
0.1931 0.1530 0.1482 0.1482 0.0440 0.0220 0.0220 0.0203 0.0203 0.0095
0.0118 0.0074
free energy = -0.179470326955E+04 energy without entropy= -0.179457901047E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4050
total energy-change (2. order) : 0.5892712E+03 (-0.3434109E+02)
number of electron 416.0000000 magnetization
augmentation part 17.8827344 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 126,
dipolmoment 21.492937 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -10410.413854
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -25.207480 eV
added-field ion interaction 188.912526 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5388
2.5154 1.4696 1.4696 1.2577 1.2577 1.0903 1.0903 0.9311 0.6898 0.6898
0.6519 0.6519 0.5781 0.5781 0.4519 0.4519 0.2823 0.2823 0.2000 0.2000
0.1904 0.1904 0.1609 0.1451 0.1451 0.0440 0.0220 0.0220 0.0203 0.0203
0.0095 0.0074 0.0118
free energy = -0.120543202993E+04 energy without entropy= -0.120535430772E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4776
total energy-change (2. order) :-0.1659698E+05 (-0.1085125E+04)
number of electron 416.0000001 magnetization
augmentation part 32.7481453 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 146,
dipolmoment -487.308438 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -11251.773179
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -12958.232595 eV
added-field ion interaction 27867.184316 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5230
2.5141 1.4701 1.4701 1.2576 1.2576 1.0913 1.0913 0.9308 0.6897 0.6897
0.6516 0.6516 0.5784 0.5784 0.4517 0.4517 0.2823 0.2823 0.1999 0.1999
0.1904 0.1904 0.1609 0.1451 0.1451 0.0440 0.0220 0.0220 0.0203 0.0203
0.0095 0.0010 0.0118 0.0074
free energy = -0.178024147440E+05 energy without entropy= -0.178024147196E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4738
total energy-change (2. order) : 0.2668741E+04 (-0.1036165E+04)
number of electron 416.0000000 magnetization
augmentation part 23.0505139 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 135,
dipolmoment 167.389909 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -10713.610597
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1528.961172 eV
added-field ion interaction 5841.937488 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5152
2.4053 1.4476 1.4476 1.2953 1.2953 1.1324 1.1324 0.9452 0.6885 0.6885
0.6725 0.6725 0.5525 0.5525 0.4626 0.4626 0.2823 0.2823 0.2006 0.2006
0.1901 0.1901 0.1606 0.1450 0.1450 0.1127 0.1127 0.0440 0.0220 0.0220
0.0203 0.0203 0.0095 0.0118 0.0074
free energy = -0.151336733802E+05 energy without entropy= -0.151336337347E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4613
total energy-change (2. order) : 0.1058143E+05 (-0.4538863E+03)
number of electron 416.0000000 magnetization
augmentation part 19.6081227 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 130,
dipolmoment 63.673613 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -10481.131800
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -221.236556 eV
added-field ion interaction 1303.040048 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5037
2.4385 1.4283 1.4283 1.3063 1.3063 1.0898 1.0898 0.9449 0.6772 0.6772
0.6745 0.6745 0.5569 0.5569 0.4639 0.4639 0.2824 0.2824 0.1554 0.2005
0.2005 0.1905 0.1905 0.1606 0.1451 0.1451 0.1227 0.1227 0.0440 0.0095
0.0220 0.0220 0.0203 0.0203 0.0118 0.0074
free energy = -0.455223962461E+04 energy without entropy= -0.455222747589E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4379
total energy-change (2. order) : 0.2879310E+04 (-0.1460391E+03)
number of electron 416.0000000 magnetization
augmentation part 21.6010960 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 127,
dipolmoment 27.555945 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -10420.508508
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -41.435113 eV
added-field ion interaction 326.866194 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5431
2.5314 1.4721 1.4721 1.4214 1.4214 1.3759 1.3759 0.9275 0.7264 0.7264
0.6920 0.6920 0.6040 0.6040 0.4577 0.4577 0.4025 0.4025 0.2829 0.2829
0.1956 0.1956 0.1995 0.1995 0.1849 0.1849 0.1605 0.1449 0.1449 0.0440
0.0220 0.0220 0.0203 0.0203 0.0095 0.0118 0.0074
free energy = -0.167292943912E+04 energy without entropy= -0.167291782876E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3947
total energy-change (2. order) : 0.5972848E+03 (-0.4714687E+02)
number of electron 416.0000000 magnetization
augmentation part 18.5827850 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 126,
dipolmoment 18.313182 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -10409.237069
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -18.300608 eV
added-field ion interaction 165.035894 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5765
2.6585 1.8943 1.8943 1.4351 1.4351 1.2542 1.2542 0.9821 0.8374 0.8374
0.8010 0.8010 0.5924 0.5924 0.5174 0.4676 0.4676 0.4133 0.4133 0.2833
0.2833 0.1992 0.1992 0.1965 0.1965 0.1967 0.1967 0.1605 0.1449 0.1449
0.0440 0.0220 0.0220 0.0203 0.0203 0.0095 0.0074 0.0118
free energy = -0.107564468614E+04 energy without entropy= -0.107556516848E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3931
total energy-change (2. order) : 0.4643903E+03 (-0.3731606E+02)
number of electron 416.0000000 magnetization
augmentation part 14.7863606 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 125,
dipolmoment 9.461147 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -10402.525552
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -4.884560 eV
added-field ion interaction 59.706962 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5666
2.6010 1.9653 1.9653 1.3858 1.3858 1.1845 1.1845 1.0144 0.8585 0.8585
0.8608 0.8608 0.5406 0.5406 0.5303 0.4480 0.4480 0.4085 0.4085 0.2834
0.2834 0.2892 0.1964 0.1964 0.1993 0.1993 0.1968 0.1968 0.1605 0.1449
0.1449 0.0440 0.0220 0.0220 0.0203 0.0203 0.0095 0.0118 0.0074
free energy = -0.611254415960E+03 energy without entropy= -0.611213582632E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3906
total energy-change (2. order) :-0.2036007E+02 (-0.1682360E+02)
number of electron 416.0000000 magnetization
augmentation part 13.6316909 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 125,
dipolmoment 9.443245 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -10402.542010
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -4.866093 eV
added-field ion interaction 59.625534 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5528
2.6020 1.9643 1.9643 1.3858 1.3858 1.1848 1.1848 1.0147 0.8584 0.8584
0.8610 0.8610 0.5413 0.5413 0.5296 0.4475 0.4475 0.4085 0.4085 0.2834
0.2834 0.2963 0.1993 0.1993 0.1964 0.1964 0.1967 0.1967 0.1605 0.1449
0.1449 0.0440 0.0220 0.0220 0.0203 0.0203 0.0118 0.0074 0.0095 0.0079
free energy = -0.631614485224E+03 energy without entropy= -0.631572948880E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3980
total energy-change (2. order) :-0.1931778E+02 (-0.1492040E+02)
number of electron 416.0000000 magnetization
augmentation part 12.3739121 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 125,
dipolmoment 9.428723 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -10402.531772
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -4.851138 eV
added-field ion interaction 59.559480 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5469
2.6046 1.9699 1.9699 1.3844 1.3844 1.1819 1.1819 1.0132 0.8581 0.8581
0.8624 0.8624 0.5338 0.5338 0.5389 0.4483 0.4483 0.4073 0.4073 0.2834
0.2834 0.1389 0.2396 0.2396 0.1963 0.1963 0.1991 0.1991 0.1947 0.1947
0.1605 0.1449 0.1449 0.0440 0.0220 0.0220 0.0203 0.0203 0.0095 0.0074
0.0118
free energy = -0.650932261111E+03 energy without entropy= -0.650886136603E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3891
total energy-change (2. order) :-0.1781102E+02 (-0.1412243E+02)
number of electron 416.0000000 magnetization
augmentation part 11.2563357 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 125,
dipolmoment 9.414956 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -10402.539401
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -4.836982 eV
added-field ion interaction 59.496858 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5401
2.6054 1.9593 1.9593 1.3809 1.3809 1.1842 1.1842 1.0136 0.8673 0.8673
0.8591 0.8591 0.5344 0.5344 0.5344 0.4406 0.4406 0.4059 0.4059 0.2634
0.2834 0.2834 0.2963 0.2963 0.1992 0.1992 0.1964 0.1964 0.1951 0.1951
0.1605 0.1449 0.1449 0.0583 0.0440 0.0220 0.0220 0.0203 0.0203 0.0095
0.0118 0.0074
free energy = -0.668743277045E+03 energy without entropy= -0.668646643912E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3609
total energy-change (2. order) :-0.8820296E+01 (-0.5294384E+01)
number of electron 416.0000000 magnetization
augmentation part 10.9879247 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 125,
dipolmoment 9.469948 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -10402.547127
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -4.893652 eV
added-field ion interaction 59.746994 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5449
2.6049 1.9326 1.9326 1.3907 1.3907 1.1762 1.1762 1.0138 0.8792 0.8792
0.8582 0.8582 0.5425 0.5425 0.3989 0.3989 0.4671 0.4642 0.4642 0.4061
0.4061 0.4071 0.4071 0.2833 0.2833 0.1992 0.1992 0.1964 0.1964 0.1959
0.1959 0.1605 0.1449 0.1449 0.0774 0.0440 0.0220 0.0220 0.0203 0.0203
0.0095 0.0118 0.0074
free energy = -0.677563572727E+03 energy without entropy= -0.677521615640E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3440
total energy-change (2. order) :-0.1251364E+01 (-0.3494893E+00)
number of electron 416.0000000 magnetization
augmentation part 11.0290735 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 125,
dipolmoment 9.494422 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -10402.595871
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -4.918979 eV
added-field ion interaction 59.858316 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5884
2.5776 2.1338 2.1338 1.5692 1.2699 1.2699 1.1947 1.1947 1.0032 0.9373
0.9373 0.8645 0.8645 0.5525 0.5525 0.5867 0.5867 0.5691 0.5691 0.4472
0.4472 0.4088 0.4088 0.3731 0.2833 0.2833 0.1992 0.1992 0.1964 0.1964
0.1960 0.1960 0.1605 0.1449 0.1449 0.0790 0.0440 0.0220 0.0220 0.0203
0.0203 0.0095 0.0074 0.0118
free energy = -0.678814936936E+03 energy without entropy= -0.678776875442E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3099
total energy-change (2. order) :-0.9210613E+01 (-0.1266073E+00)
number of electron 416.0000000 magnetization
augmentation part 13.4882788 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 125,
dipolmoment 9.719982 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -10402.932665
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -5.155477 eV
added-field ion interaction 60.884296 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5140
2.2397 1.4228 1.4228 1.5184 1.5184 0.8284 0.8284 1.0770 0.8013 0.8013
0.9120 0.9120 0.5374 0.5374 0.4471 0.4471 0.5355 0.4830 0.4830 0.3094
0.3094 0.3751 0.2424 0.2424 0.2400 0.1595 0.1595 0.1710 0.1710 0.0983
0.0983 0.0710 0.0476 0.0113 0.0191 0.0191 0.0217 0.0217 0.0106 0.0069
free energy = -0.688025549630E+03 energy without entropy= -0.687932908598E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3148
total energy-change (2. order) :-0.7746965E+01 (-0.3932951E-01)
number of electron 416.0000000 magnetization
augmentation part 13.9344821 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 125,
dipolmoment 9.853452 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -10402.927285
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -5.298033 eV
added-field ion interaction 61.491391 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5639
2.2551 1.7403 1.7403 1.5826 1.4337 1.4337 1.3385 1.3385 0.8178 0.8178
0.7405 0.7405 0.7207 0.6006 0.6006 0.5577 0.5577 0.5261 0.3857 0.3857
0.3838 0.2876 0.2876 0.2641 0.2641 0.2318 0.2087 0.1621 0.1621 0.1537
0.0931 0.0931 0.0514 0.0514 0.0113 0.0198 0.0198 0.0208 0.0208 0.0111
0.0070
free energy = -0.695772514207E+03 energy without entropy= -0.695639769547E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3086
total energy-change (2. order) :-0.6575608E+01 (-0.2685367E-01)
number of electron 416.0000000 magnetization
augmentation part 14.5065827 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 125,
dipolmoment 9.955497 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -10402.860704
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -5.408338 eV
added-field ion interaction 61.955554 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5951
2.0962 2.0962 2.1286 2.1286 1.3625 1.3625 1.2667 1.2667 1.1281 0.7972
0.7972 0.7008 0.7008 0.7019 0.7019 0.6140 0.6140 0.4150 0.4150 0.4373
0.4373 0.3603 0.3068 0.3068 0.2515 0.2515 0.2147 0.2147 0.1716 0.1716
0.1486 0.1486 0.0770 0.0443 0.0443 0.0114 0.0243 0.0243 0.0170 0.0170
0.0060 0.0127
free energy = -0.702348121888E+03 energy without entropy= -0.702202349650E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4762
total energy-change (2. order) :-0.1528992E+05 (-0.2342488E+04)
number of electron 416.0000000 magnetization
augmentation part 25.0171370 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 104,
dipolmoment -486.030961 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -11258.216904
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -12890.381783 eV
added-field ion interaction 27793.576996 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5826
2.1520 2.1520 2.2105 2.2105 1.3111 1.3111 1.2432 1.2432 1.0105 0.7939
0.7939 0.7046 0.7046 0.7075 0.7075 0.6096 0.6096 0.4286 0.4286 0.4579
0.4579 0.3122 0.3122 0.3180 0.2322 0.2322 0.2293 0.2293 0.1691 0.1691
0.1226 0.1226 0.0767 0.0581 0.0581 0.0538 0.0260 0.0260 0.0090 0.0155
0.0155 0.0109 0.0064
free energy = -0.159922638255E+05 energy without entropy= -0.159922533332E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4744
total energy-change (2. order) : 0.6291441E+04 (-0.1111489E+04)
number of electron 416.0000000 magnetization
augmentation part 26.1504815 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 93,
dipolmoment 162.983910 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -10714.100100
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1449.530550 eV
added-field ion interaction 5691.462315 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5615
2.2108 2.2108 1.7937 1.7937 1.3411 1.3411 1.3536 1.3536 1.0755 0.7993
0.7993 0.7116 0.7116 0.6825 0.6825 0.5886 0.5886 0.5239 0.4525 0.4525
0.3798 0.3091 0.3091 0.3240 0.2510 0.2221 0.1970 0.1970 0.2045 0.2045
0.0906 0.0906 0.0973 0.0973 0.0785 0.0376 0.0376 0.0244 0.0244 0.0090
0.0169 0.0169 0.0123 0.0064
free energy = -0.970082251459E+04 energy without entropy= -0.970080548033E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4738
total energy-change (2. order) : 0.7142229E+04 (-0.3603978E+03)
number of electron 416.0000000 magnetization
augmentation part 25.1365450 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 88,
dipolmoment 60.509735 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -10480.707157
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -199.796744 eV
added-field ion interaction 1241.817564 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5588
2.1028 2.1028 2.1236 1.9432 1.9432 1.1808 1.1808 0.8083 0.8083 0.8782
0.8782 0.7030 0.7030 0.5353 0.5353 0.5961 0.3581 0.3581 0.4134 0.4134
0.3719 0.2229 0.2229 0.1797 0.1302 0.1302 0.0938 0.0938 0.0482 0.0755
0.0425 0.0425 0.0533 0.0280 0.0176 0.0176 0.0005 0.0005 0.0074 0.0074
free energy = -0.255859386982E+04 energy without entropy= -0.255857860119E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4740
total energy-change (2. order) :-0.1074539E+05 (-0.1018882E+04)
number of electron 416.0000000 magnetization
augmentation part 27.5170784 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 106,
dipolmoment -388.920237 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -11110.610746
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -8253.895995 eV
added-field ion interaction 19917.124652 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5500
2.1286 2.1286 2.1614 1.8842 1.8842 1.1766 1.1766 0.9032 0.9032 0.8062
0.8062 0.7328 0.7328 0.5746 0.5255 0.5255 0.4133 0.4133 0.3597 0.3597
0.3737 0.2331 0.2331 0.1942 0.1260 0.1260 0.0968 0.0968 0.0559 0.0799
0.0799 0.0769 0.0585 0.0338 0.0338 0.0205 0.0205 0.0037 0.0037 0.0031
0.0031
free energy = -0.133039846720E+05 energy without entropy= -0.133039846720E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4742
total energy-change (2. order) : 0.1056489E+05 (-0.7191191E+03)
number of electron 416.0000000 magnetization
augmentation part 28.1723155 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 115,
dipolmoment -95.642315 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -10551.631271
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -499.158037 eV
added-field ion interaction 2304.499249 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5390
2.1329 2.1329 2.1248 1.9063 1.9063 1.0769 1.0769 0.9512 0.9512 0.8203
0.8203 0.7794 0.6822 0.5184 0.5184 0.5790 0.4278 0.4278 0.3472 0.3472
0.3904 0.2032 0.2032 0.1163 0.1163 0.1608 0.1608 0.0665 0.0948 0.0948
0.1216 0.1216 0.0774 0.0574 0.0371 0.0371 0.0191 0.0191 0.0029 0.0029
0.0032 0.0032
free energy = -0.273909485521E+04 energy without entropy= -0.273906637861E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4746
total energy-change (2. order) : 0.2070287E+04 (-0.2885734E+03)
number of electron 416.0000000 magnetization
augmentation part 19.4061066 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 120,
dipolmoment -31.344140 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -10423.912754
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -53.610595 eV
added-field ion interaction 283.798839 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5264
2.1342 2.1342 2.0802 1.8641 1.8641 1.0830 1.0830 0.9478 0.9478 0.8097
0.8097 0.6979 0.6979 0.5561 0.5561 0.4531 0.4531 0.4262 0.4262 0.3234
0.3234 0.2337 0.2337 0.2745 0.1137 0.1137 0.1284 0.1284 0.1379 0.1379
0.0676 0.0977 0.0635 0.0635 0.0569 0.0304 0.0304 0.0212 0.0212 0.0025
0.0025 0.0022 0.0011
free energy = -0.668808112552E+03 energy without entropy= -0.668787593671E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4587
total energy-change (2. order) : 0.4485816E+03 (-0.4304793E+02)
number of electron 416.0000000 magnetization
augmentation part 12.5449850 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 122,
dipolmoment -13.111444 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -10405.258954
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -9.380780 eV
added-field ion interaction 40.925608 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5289
2.1485 2.1485 2.1473 1.6791 1.6791 1.0625 1.0625 0.9498 0.9498 0.7614
0.7614 0.8155 0.6336 0.6336 0.4004 0.4004 0.5685 0.4648 0.4648 0.4643
0.4643 0.3714 0.3714 0.3079 0.3079 0.0634 0.1188 0.1188 0.1409 0.1409
0.1115 0.1115 0.0866 0.0866 0.0859 0.0450 0.0450 0.0502 0.0171 0.0171
0.0023 0.0023 0.0043 0.0031
free energy = -0.220226537822E+03 energy without entropy= -0.220096986978E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4768
total energy-change (2. order) :-0.2853440E+05 (-0.1779182E+04)
number of electron 416.0000000 magnetization
augmentation part 14.8239544 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 144,
dipolmoment 247.465651 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -11327.789624
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -3341.702308 eV
added-field ion interaction -1545.540806 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4512
2.2346 1.5640 1.5640 1.3198 1.3198 1.0013 1.0013 0.9382 0.9382 0.6642
0.5714 0.5714 0.5064 0.5064 0.3302 0.3302 0.3493 0.3134 0.3134 0.1825
0.2301 0.2301 0.1648 0.1648 0.1207 0.0903 0.0903 0.0614 0.0814 0.0633
0.0580 0.0580 0.0343 0.0343 0.0174 0.0174 0.0035 0.0035 0.0031 0.0031
free energy = -0.287546315142E+05 energy without entropy= -0.287546199834E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4744
total energy-change (2. order) : 0.1741818E+05 (-0.1519915E+04)
number of electron 416.0000000 magnetization
augmentation part 27.5825780 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 134,
dipolmoment 136.396686 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -10654.668925
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1015.185819 eV
added-field ion interaction 4368.810121 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4436
2.2091 1.5691 1.5691 1.3437 1.3437 1.0052 1.0052 0.9438 0.9438 0.6279
0.5599 0.5599 0.4794 0.4794 0.3949 0.3949 0.3407 0.3056 0.3056 0.1959
0.2177 0.2177 0.1644 0.1644 0.0946 0.0946 0.0624 0.0624 0.0995 0.0995
0.0679 0.0679 0.0643 0.0643 0.0253 0.0182 0.0182 0.0041 0.0000 0.0016
0.0016
free energy = -0.113364474162E+05 energy without entropy= -0.113364107723E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4746
total energy-change (2. order) :-0.1093477E+05 (-0.1829685E+04)
number of electron 416.0000000 magnetization
augmentation part 25.3351179 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 150,
dipolmoment -304.986665 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -10962.913602
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -5075.742823 eV
added-field ion interaction 13793.830574 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4379
2.1712 1.4631 1.4631 1.5416 1.5416 0.9309 0.9309 0.9584 0.9584 0.6368
0.5957 0.5957 0.4186 0.4186 0.4827 0.4827 0.3419 0.3323 0.3323 0.2324
0.2324 0.1463 0.1164 0.1164 0.1197 0.1197 0.1036 0.1036 0.0557 0.0557
0.0702 0.0702 0.0733 0.0733 0.0399 0.0198 0.0198 0.0114 0.0114 0.0013
0.0013 0.0029
free energy = -0.222712216299E+05 energy without entropy= -0.222712075663E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4744
total energy-change (2. order) : 0.1678012E+05 (-0.1208836E+04)
number of electron 416.0000000 magnetization
augmentation part 25.5436411 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 158,
dipolmoment -81.070397 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -10521.034322
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -358.643123 eV
added-field ion interaction 1710.249181 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4239
2.0538 1.6060 1.6060 1.4218 1.4218 0.9158 0.9158 0.8686 0.8686 0.7016
0.5911 0.5911 0.4704 0.4704 0.4772 0.4276 0.4276 0.3191 0.1951 0.2049
0.2049 0.1534 0.1534 0.1291 0.1291 0.1004 0.1004 0.0765 0.0765 0.0634
0.0634 0.0939 0.0939 0.0814 0.0518 0.0290 0.0290 0.0178 0.0178 0.0030
0.0030 0.0027 0.0007
free energy = -0.549110144687E+04 energy without entropy= -0.549105957743E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4711
total energy-change (2. order) : 0.4053774E+04 (-0.2752442E+03)
number of electron 416.0000000 magnetization
augmentation part 25.5436411 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 162,
dipolmoment -32.754569 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -10425.696498
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -58.543906 eV
added-field ion interaction 298.260400 eV (added to PSCEN)
free energy = -0.143732764589E+04 energy without entropy= -0.143722160870E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 1.0818
(the norm of the test charge is 1.0000)
1 -83.7857 2-109.8686 3 -83.7857 4-109.8686 5-101.1743
6 -92.4800 7-101.1743 8 -92.4800 9 -83.7857 10-109.8686
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16 -92.4800 17 -83.7857 18-109.8686 19 -83.7857 20-109.8686
21-101.1743 22 -92.4800 23-101.1743 24 -92.4800 25 -83.7857
26-109.8686 27 -83.7857 28-109.8686 29-101.1743 30 -92.4800
31-101.1743 32 -92.4800 33 -93.8691 34 -67.7863 35 -76.4806
36 -85.1749 37 -93.8691 38 -67.7863 39 -76.4806 40 -85.1749
41 -93.8691 42 -67.7863 43 -76.4806 44 -85.1749 45 -93.8691
46 -67.7863 47 -76.4806 48 -85.1749
E-fermi : -1.7806 XC(G=0): -5.8897 alpha+bet : -3.7727
Fermi energy: -1.7806291676
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
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284 6.7589 0.00000
285 6.6383 0.00000
286 6.9510 0.00000
287 6.7327 0.00000
288 6.9258 0.00000
289 7.2324 0.00000
290 7.1377 0.00000
291 7.2789 0.00000
292 7.1059 0.00000
293 6.2143 0.00000
294 6.9786 0.00000
295 6.8630 0.00000
296 8.2129 0.00000
297 6.9586 0.00000
298 6.0205 0.00000
299 7.3637 0.00000
300 5.7289 0.00000
301 7.6176 0.00000
302 6.8277 0.00000
303 7.4521 0.00000
304 9.8925 0.00000
305 10.0059 0.00000
306 10.5733 0.00000
307 10.4587 0.00000
308 8.9244 0.00000
309 10.8276 0.00000
310 9.2443 0.00000
311 11.5539 0.00000
312 12.0310 0.00000
313 11.8601 0.00000
314 11.9640 0.00000
315 11.8442 0.00000
316 12.3745 0.00000
317 12.4066 0.00000
318 12.0438 0.00000
319 12.7331 0.00000
320 12.0178 0.00000
321 12.6574 0.00000
322 12.9163 0.00000
323 13.2645 0.00000
324 12.2422 0.00000
325 12.3055 0.00000
326 12.0892 0.00000
327 12.3632 0.00000
328 13.1060 0.00000
329 13.6064 0.00000
330 13.2936 0.00000
331 13.2508 0.00000
332 14.8805 0.00000
333 15.6988 0.00000
334 14.9991 0.00000
335 15.0123 0.00000
336 15.6879 0.00000
337 16.1617 0.00000
338 15.9888 0.00000
339 16.9356 0.00000
340 16.8947 0.00000
341 17.5543 0.00000
342 17.4794 0.00000
343 17.2315 0.00000
344 17.5269 0.00000
345 17.7449 0.00000
346 17.7454 0.00000
347 17.9396 0.00000
348 18.3395 0.00000
349 18.1378 0.00000
350 18.2994 0.00000
351 18.6773 0.00000
352 19.0362 0.00000
353 19.1094 0.00000
354 19.3528 0.00000
355 19.5282 0.00000
356 19.7378 0.00000
357 19.8570 0.00000
358 20.1061 0.00000
359 20.7482 0.00000
360 20.2122 0.00000
361 20.8241 0.00000
362 20.8477 0.00000
363 20.8020 0.00000
364 21.6390 0.00000
365 21.5249 0.00000
366 22.3232 0.00000
367 22.0438 0.00000
368 22.2866 0.00000
369 22.2049 0.00000
370 22.3639 0.00000
371 22.7369 0.00000
372 22.5004 0.00000
373 23.1671 0.00000
374 22.7830 0.00000
375 23.3341 0.00000
376 23.0092 0.00000
377 24.6160 0.00000
378 23.9461 0.00000
379 23.8768 0.00000
380 25.0998 0.00000
381 23.6806 0.00000
382 24.2476 0.00000
383 26.7253 0.00000
384 27.9351 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
38.537 44.256 0.000 -0.004 0.166 0.000 -0.006 0.224
44.256 50.826 0.000 -0.005 0.190 0.000 -0.007 0.257
0.000 0.000 8.057 -0.000 -0.000 10.924 -0.000 -0.000
-0.004 -0.005 -0.000 8.053 -0.000 -0.000 10.919 -0.000
0.166 0.190 -0.000 -0.000 8.047 -0.000 -0.000 10.911
0.000 0.000 10.924 -0.000 -0.000 14.830 -0.000 -0.000
-0.006 -0.007 -0.000 10.919 -0.000 -0.000 14.823 -0.000
0.224 0.257 -0.000 -0.000 10.911 -0.000 -0.000 14.813
total augmentation occupancy for first ion, spin component: 1
31.828 -28.208 -0.000 -0.992 2.261 0.000 0.797 -2.045
-28.208 26.145 0.000 0.904 -1.855 -0.000 -0.725 1.810
0.000 0.000 8.790 0.000 -0.000 -6.983 0.000 -0.000
-0.992 0.904 0.000 5.690 -0.088 -0.000 -4.415 0.122
2.261 -1.855 0.000 -0.088 1.847 0.000 0.070 -1.701
0.000 -0.000 -6.983 -0.000 0.000 5.939 0.000 0.000
0.797 -0.725 0.000 -4.415 0.070 0.000 3.835 -0.099
-2.045 1.810 0.000 0.122 -1.701 0.000 -0.099 2.291
------------------------ 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. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
Edisp (eV) -10.01497
E6 (eV) : -5.7966
E8 (eV) : -4.2184
% E8 : 42.12
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 456.05471 456.05471 456.05471
Ewald 37251.72279 37277.59274-57837.62591 0.00000 -0.00000 0.00000
Hartree 42115.40605 42063.76695-37569.21368 -0.00000 -0.00000 0.00000
E(xc) -1683.96654 -1678.69774 -1694.38442 -0.00000 0.00000 0.00003
Local -86376.91159-85945.59277 88119.22310 -0.00000 -0.00000 -0.00000
n-local 1777.84692 1596.23471 1536.85051 0.33578 -0.08289 -0.88717
augment -34.63595 -15.74128 -23.45804 -0.00000 0.00000 -0.00003
Kinetic 7181.56788 6444.71777 6601.65517 0.16664 7.29235 -3.39774
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -9.52024 -9.47416 -9.89079 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 677.56403 188.86092 -420.78935 0.00000 0.00000 0.00000
in kB 408.80486 113.94829 -253.88114 0.00000 0.00000 0.00000
external pressure = 89.62 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 520.00
volume of cell : 2655.49
direct lattice vectors reciprocal lattice vectors
10.955200000 0.000000000 0.000000000 0.091280853 0.000000000 0.000000000
0.000000000 12.650000000 0.000000000 0.000000000 0.079051383 0.000000000
0.000000000 0.000000000 19.161700000 0.000000000 0.000000000 0.052187436
length of vectors
10.955200000 12.650000000 19.161700000 0.091280853 0.079051383 0.052187436
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.121E+02 -.215E-12 0.489E+03 0.835E-02 0.266E-14 -.518E+03 -.198E+02 0.217E-17 0.895E+00 -.618E+01 0.313E-12 0.279E+02
0.121E+02 0.137E-13 0.489E+03 0.835E-02 0.178E-13 -.518E+03 -.198E+02 -.217E-17 0.895E+00 -.618E+01 0.247E-12 0.279E+02
0.121E+02 -.657E-13 -.489E+03 0.835E-02 0.622E-14 0.518E+03 -.198E+02 0.325E-17 -.895E+00 -.618E+01 0.406E-12 -.279E+02
0.121E+02 -.415E-13 -.489E+03 0.835E-02 -.711E-14 0.518E+03 -.198E+02 -.117E-16 -.895E+00 -.618E+01 0.249E-12 -.279E+02
0.121E+02 0.489E-12 0.489E+03 0.835E-02 -.142E-13 -.518E+03 -.198E+02 0.260E-17 0.895E+00 -.618E+01 -.692E-14 0.279E+02
0.121E+02 0.167E-13 0.489E+03 0.835E-02 0.124E-13 -.518E+03 -.198E+02 0.781E-17 0.895E+00 -.618E+01 0.471E-12 0.279E+02
0.121E+02 0.280E-11 -.489E+03 0.835E-02 -.391E-13 0.518E+03 -.198E+02 -.173E-17 -.895E+00 -.618E+01 0.732E-12 -.279E+02
0.121E+02 0.800E-14 -.489E+03 0.835E-02 -.231E-13 0.518E+03 -.198E+02 0.781E-17 -.895E+00 -.618E+01 0.251E-12 -.279E+02
0.121E+02 0.925E-12 0.489E+03 0.835E-02 -.888E-14 -.518E+03 -.198E+02 -.113E-16 0.895E+00 -.618E+01 0.357E-12 0.279E+02
0.121E+02 0.249E-12 0.489E+03 0.835E-02 -.114E-13 -.518E+03 -.198E+02 -.651E-17 0.895E+00 -.618E+01 0.977E-13 0.279E+02
0.121E+02 -.152E-12 -.489E+03 0.835E-02 -.249E-13 0.518E+03 -.198E+02 0.678E-18 -.895E+00 -.618E+01 0.103E-12 -.279E+02
0.121E+02 -.737E-14 -.489E+03 0.835E-02 0.678E-15 0.518E+03 -.198E+02 -.217E-18 -.895E+00 -.618E+01 0.583E-12 -.279E+02
0.121E+02 -.301E-11 0.489E+03 0.835E-02 0.355E-14 -.518E+03 -.198E+02 0.694E-17 0.895E+00 -.618E+01 0.526E-12 0.279E+02
0.121E+02 0.856E-12 0.489E+03 0.835E-02 -.374E-14 -.518E+03 -.198E+02 0.000E+00 0.895E+00 -.618E+01 0.282E-12 0.279E+02
0.121E+02 0.169E-11 -.489E+03 0.835E-02 -.533E-14 0.518E+03 -.198E+02 0.108E-16 -.895E+00 -.618E+01 -.553E-13 -.279E+02
0.121E+02 -.823E-12 -.489E+03 0.835E-02 0.164E-14 0.518E+03 -.198E+02 -.867E-17 -.895E+00 -.618E+01 0.434E-12 -.279E+02
0.121E+02 -.190E-13 0.489E+03 0.835E-02 -.355E-14 -.518E+03 -.198E+02 0.126E-16 0.895E+00 -.618E+01 0.107E-11 0.279E+02
0.121E+02 0.390E-13 0.489E+03 0.835E-02 -.711E-14 -.518E+03 -.198E+02 0.754E-17 0.895E+00 -.618E+01 0.977E-12 0.279E+02
0.121E+02 0.256E-12 -.489E+03 0.835E-02 -.107E-13 0.518E+03 -.198E+02 0.252E-16 -.895E+00 -.618E+01 -.103E-11 -.279E+02
0.121E+02 -.178E-12 -.489E+03 0.835E-02 -.711E-14 0.518E+03 -.198E+02 -.152E-17 -.895E+00 -.618E+01 -.681E-12 -.279E+02
0.121E+02 -.717E-12 0.489E+03 0.835E-02 0.355E-14 -.518E+03 -.198E+02 -.173E-17 0.895E+00 -.618E+01 0.126E-11 0.279E+02
0.121E+02 0.184E-11 0.489E+03 0.835E-02 0.266E-13 -.518E+03 -.198E+02 -.390E-17 0.895E+00 -.618E+01 0.757E-12 0.279E+02
0.121E+02 0.347E-11 -.489E+03 0.835E-02 0.355E-14 0.518E+03 -.198E+02 0.434E-18 -.895E+00 -.618E+01 -.114E-11 -.279E+02
0.121E+02 0.118E-12 -.489E+03 0.835E-02 0.160E-13 0.518E+03 -.198E+02 -.217E-18 -.895E+00 -.618E+01 -.667E-12 -.279E+02
0.121E+02 -.157E-12 0.489E+03 0.835E-02 0.231E-13 -.518E+03 -.198E+02 0.000E+00 0.895E+00 -.618E+01 0.796E-12 0.279E+02
0.121E+02 -.203E-12 0.489E+03 0.835E-02 0.232E-13 -.518E+03 -.198E+02 -.157E-16 0.895E+00 -.618E+01 0.126E-11 0.279E+02
0.121E+02 -.443E-12 -.489E+03 0.835E-02 -.533E-14 0.518E+03 -.198E+02 -.347E-17 -.895E+00 -.618E+01 -.386E-12 -.279E+02
0.121E+02 -.637E-13 -.489E+03 0.835E-02 -.531E-14 0.518E+03 -.198E+02 -.113E-16 -.895E+00 -.618E+01 -.103E-11 -.279E+02
0.121E+02 0.243E-11 0.489E+03 0.835E-02 -.711E-14 -.518E+03 -.198E+02 0.173E-17 0.895E+00 -.618E+01 0.711E-12 0.279E+02
0.121E+02 0.393E-11 0.489E+03 0.835E-02 0.711E-14 -.518E+03 -.198E+02 0.152E-16 0.895E+00 -.618E+01 0.110E-11 0.279E+02
0.121E+02 0.182E-11 -.489E+03 0.835E-02 -.711E-14 0.518E+03 -.198E+02 0.867E-17 -.895E+00 -.618E+01 -.318E-12 -.279E+02
0.121E+02 0.252E-11 -.489E+03 0.835E-02 -.106E-13 0.518E+03 -.198E+02 0.106E-16 -.895E+00 -.618E+01 -.794E-12 -.279E+02
-.800E+01 -.119E-10 0.145E-06 -.167E-01 0.355E-13 0.678E-12 0.139E+02 -.215E-17 0.176E-17 -.209E+02 0.206E-10 -.272E-05
-.800E+01 -.222E-12 0.145E-06 -.167E-01 -.284E-13 0.668E-12 0.139E+02 -.867E-18 0.184E-17 -.209E+02 0.210E-10 -.272E-05
-.800E+01 -.326E-11 0.145E-06 -.167E-01 -.355E-13 0.646E-12 0.139E+02 0.390E-17 0.304E-17 -.209E+02 0.211E-10 -.272E-05
-.800E+01 0.111E-12 0.145E-06 -.167E-01 0.568E-13 0.668E-12 0.139E+02 0.000E+00 -.401E-17 -.209E+02 0.210E-10 -.272E-05
-.800E+01 -.289E-11 0.145E-06 -.167E-01 -.711E-13 0.664E-12 0.139E+02 0.160E-17 -.520E-17 -.209E+02 0.195E-10 -.272E-05
-.800E+01 0.463E-12 0.145E-06 -.167E-01 0.701E-13 0.653E-12 0.139E+02 -.228E-17 0.184E-17 -.209E+02 0.203E-10 -.272E-05
-.800E+01 0.574E-11 0.145E-06 -.167E-01 -.142E-13 0.660E-12 0.139E+02 -.173E-17 0.347E-17 -.209E+02 0.197E-10 -.272E-05
-.800E+01 -.869E-11 0.145E-06 -.167E-01 -.306E-13 0.689E-12 0.139E+02 0.520E-17 0.705E-18 -.209E+02 0.197E-10 -.272E-05
-.800E+01 -.358E-11 0.145E-06 -.167E-01 0.284E-13 0.661E-12 0.139E+02 0.888E-18 0.103E-17 -.209E+02 0.195E-10 -.272E-05
-.800E+01 0.238E-11 0.145E-06 -.167E-01 0.426E-13 0.675E-12 0.139E+02 -.325E-18 -.211E-17 -.209E+02 0.190E-10 -.272E-05
-.800E+01 -.380E-11 0.145E-06 -.167E-01 0.284E-13 0.675E-12 0.139E+02 0.168E-17 0.434E-18 -.209E+02 0.194E-10 -.272E-05
-.800E+01 -.201E-13 0.145E-06 -.167E-01 0.000E+00 0.668E-12 0.139E+02 0.293E-17 0.173E-17 -.209E+02 0.192E-10 -.272E-05
-.800E+01 -.897E-11 0.145E-06 -.167E-01 -.568E-13 0.665E-12 0.139E+02 0.298E-17 0.610E-17 -.209E+02 0.207E-10 -.272E-05
-.800E+01 0.141E-11 0.145E-06 -.167E-01 0.506E-16 0.690E-12 0.139E+02 -.304E-17 0.217E-18 -.209E+02 0.199E-10 -.272E-05
-.800E+01 -.107E-10 0.145E-06 -.167E-01 -.568E-13 0.654E-12 0.139E+02 0.130E-17 -.672E-17 -.209E+02 0.209E-10 -.272E-05
-.800E+01 0.106E-10 0.145E-06 -.167E-01 -.569E-13 0.683E-12 0.139E+02 -.260E-17 -.298E-17 -.209E+02 0.202E-10 -.272E-05
-----------------------------------------------------------------------------------------------
0.259E+03 -.160E-10 0.466E-05 0.398E-13 -.142E-12 -.101E-11 -.411E+03 0.513E-16 -.244E-14 -.532E+03 0.329E-09 -.217E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.18501 1.58125 -2.74450 0.364015 -0.000000 0.129120
-1.55379 -0.00000 -2.74450 0.364015 -0.000000 0.129120
1.18501 1.58125 5.90618 0.364015 -0.000000 -0.129120
-1.55379 -0.00000 5.90618 0.364015 -0.000000 -0.129120
6.66261 1.58125 -2.74450 0.364015 -0.000000 0.129120
3.92381 -0.00000 -2.74450 0.364015 -0.000000 0.129120
6.66261 1.58125 5.90618 0.364015 -0.000000 -0.129120
3.92381 -0.00000 5.90618 0.364015 -0.000000 -0.129120
1.18501 4.74375 -2.74450 0.364015 -0.000000 0.129120
-1.55379 3.16250 -2.74450 0.364015 -0.000000 0.129120
1.18501 4.74375 5.90618 0.364015 -0.000000 -0.129120
-1.55379 3.16250 5.90618 0.364015 -0.000000 -0.129120
6.66261 4.74375 -2.74450 0.364015 -0.000000 0.129120
3.92381 3.16250 -2.74450 0.364015 -0.000000 0.129120
6.66261 4.74375 5.90618 0.364015 -0.000000 -0.129120
3.92381 3.16250 5.90618 0.364015 -0.000000 -0.129120
1.18501 7.90625 -2.74450 0.364015 -0.000000 0.129120
-1.55379 6.32500 -2.74450 0.364015 -0.000000 0.129120
1.18501 7.90625 5.90618 0.364015 -0.000000 -0.129120
-1.55379 6.32500 5.90618 0.364015 -0.000000 -0.129120
6.66261 7.90625 -2.74450 0.364015 -0.000000 0.129120
3.92381 6.32500 -2.74450 0.364015 -0.000000 0.129120
6.66261 7.90625 5.90618 0.364015 -0.000000 -0.129120
3.92381 6.32500 5.90618 0.364015 0.000000 -0.129120
1.18501 11.06875 -2.74450 0.364015 0.000000 0.129120
-1.55379 9.48750 -2.74450 0.364015 0.000000 0.129120
1.18501 11.06875 5.90618 0.364015 0.000000 -0.129120
-1.55379 9.48750 5.90618 0.364015 0.000000 -0.129120
6.66261 11.06875 -2.74450 0.364015 -0.000000 0.129120
3.92381 9.48750 -2.74450 0.364015 -0.000000 0.129120
6.66261 11.06875 5.90618 0.364015 -0.000000 -0.129120
3.92381 9.48750 5.90618 0.364015 -0.000000 -0.129120
9.31557 1.58125 1.58084 -0.728029 -0.000000 0.000000
1.09917 -0.00000 1.58084 -0.728029 -0.000000 0.000000
3.83797 1.58125 1.58084 -0.728029 0.000000 0.000000
6.57677 0.00000 1.58084 -0.728029 -0.000000 0.000000
9.31557 4.74375 1.58084 -0.728029 0.000000 0.000000
1.09917 3.16250 1.58084 -0.728029 0.000000 0.000000
3.83797 4.74375 1.58084 -0.728029 -0.000000 0.000000
6.57677 3.16250 1.58084 -0.728029 0.000000 0.000000
9.31557 7.90625 1.58084 -0.728029 0.000000 0.000000
1.09917 6.32500 1.58084 -0.728029 -0.000000 0.000000
3.83797 7.90625 1.58084 -0.728029 -0.000000 0.000000
6.57677 6.32500 1.58084 -0.728029 0.000000 0.000000
9.31557 11.06875 1.58084 -0.728029 0.000000 0.000000
1.09917 9.48750 1.58084 -0.728029 0.000000 0.000000
3.83797 11.06875 1.58084 -0.728029 0.000000 0.000000
6.57677 9.48750 1.58084 -0.728029 0.000000 0.000000
-----------------------------------------------------------------------------------
total drift: -684.265517 0.000000 -0.000017
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1447.3426151922 eV
energy without entropy= -1447.2365779949 energy(sigma->0) = -1447.28959659
d Force = 0.2301364E+04[-0.377E+02, 0.464E+04] d Energy = 0.2417659E+04-0.116E+03
d Force = 0.7172311E+05[ 0.448E+05, 0.986E+05] d Ewald = 0.6630072E+05 0.542E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change:-2417.659465 1 .order-2301.364204-4640.399423 37.671014
(g-gl).g = 0.545E+04 g.g = 0.481E+04 gl.gl = 0.195E+05
g(Force) = 0.481E+04 g(Stress)= 0.000E+00 ortho =-0.644E+03
gamma = 0.27941
trial = 1.00243
opt step = 0.99436 (harmonic = 0.99436) maximal distance =2.68460732
next E = -1331.199031 (d E =**********)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 6 -------------------------------------------
--------------------------------------- Iteration 6( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4096
total energy-change (2. order) : 0.5122010E+04 (-0.2947950E+03)
number of electron 415.9999996 magnetization
augmentation part -4.8608459 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 165,
dipolmoment -6.660760 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -10364.187019
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -2.420948 eV
added-field ion interaction 3.599409 eV (added to PSCEN)
free energy = -0.369091298852E+03 energy without entropy= -0.369051834683E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3167
total energy-change (2. order) :-0.1008547E+04 (-0.1867939E+03)
number of electron 415.9999999 magnetization
augmentation part 46.7168936 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 166,
dipolmoment 5.049110 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -10362.244774
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.391129 eV
added-field ion interaction 15.326394 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3801
0.3801
free energy = -0.137763868441E+04 energy without entropy= -0.137753478679E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3072
total energy-change (2. order) : 0.9629742E+03 (-0.1784864E+02)
number of electron 415.9999998 magnetization
augmentation part 22.2335926 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 166,
dipolmoment 3.371960 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -10363.361014
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.620444 eV
added-field ion interaction 12.376744 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3840
0.3840 0.3840
free energy = -0.414664516382E+03 energy without entropy= -0.414555149009E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3086
total energy-change (2. order) : 0.4549835E+02 (-0.3526714E+01)
number of electron 415.9999997 magnetization
augmentation part 15.5410804 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 166,
dipolmoment 2.940133 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -10363.694898
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.471706 eV
added-field ion interaction 11.617277 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5618
0.5151 0.5851 0.5851
free energy = -0.369166164089E+03 energy without entropy= -0.369047317566E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.1066379E+01 (-0.8241488E+00)
number of electron 415.9999998 magnetization
augmentation part 20.6635817 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 166,
dipolmoment 2.346033 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -10363.927832
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.300335 eV
added-field ion interaction 10.572417 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9348
1.4239 1.4239 0.4457 0.4457
free energy = -0.368099784916E+03 energy without entropy= -0.367989869512E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3074
total energy-change (2. order) : 0.5907394E+02 (-0.4208750E+00)
number of electron 415.9999997 magnetization
augmentation part 19.0916589 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 166,
dipolmoment 1.165151 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -10364.864440
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.074080 eV
added-field ion interaction 8.495568 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9826
1.8495 1.4068 0.4625 0.4625 0.7319
free energy = -0.309025847442E+03 energy without entropy= -0.308925462486E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3301
total energy-change (2. order) : 0.1245744E+03 (-0.2391441E+01)
number of electron 415.9999997 magnetization
augmentation part 10.4647460 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 145,
dipolmoment -3.801625 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -11285.774313
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.788636 eV
added-field ion interaction 0.411964 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8214
1.8319 1.4353 0.7182 0.4624 0.4624 0.0186
free energy = -0.184451449134E+03 energy without entropy= -0.184361507979E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4750
total energy-change (2. order) :-0.8749573E+04 (-0.9382961E+03)
number of electron 415.9999998 magnetization
augmentation part 20.4848855 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 155,
dipolmoment -134.378915 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -10601.750666
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -985.371890 eV
added-field ion interaction 4026.684182 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7060
1.8473 1.4317 0.7198 0.4624 0.4624 0.0186 0.0002
free energy = -0.893402449475E+04 energy without entropy= -0.893401195407E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4485
total energy-change (2. order) : 0.5896350E+04 (-0.3491237E+03)
number of electron 415.9999998 magnetization
augmentation part 24.4731265 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 160,
dipolmoment -52.121581 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -10421.737971
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -148.242616 eV
added-field ion interaction 775.470378 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6143
1.8048 1.4424 0.7260 0.4632 0.4632 0.0089 0.0031 0.0031
free energy = -0.303767424527E+04 energy without entropy= -0.303765654254E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4736
total energy-change (2. order) :-0.2958156E+05 (-0.1343415E+04)
number of electron 415.9999998 magnetization
augmentation part 20.2424123 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 142,
dipolmoment 454.043116 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -11179.951027
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -11249.470967 eV
added-field ion interaction 25194.790502 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5501
1.8681 1.4168 0.7200 0.4628 0.4628 0.0134 0.0018 0.0028 0.0028
free energy = -0.326192309839E+05 energy without entropy= -0.326192309839E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4736
total energy-change (2. order) : 0.2160345E+05 (-0.1071289E+04)
number of electron 415.9999998 magnetization
augmentation part 24.3141969 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 154,
dipolmoment -159.531964 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -10657.493289
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1388.779605 eV
added-field ion interaction 5262.957840 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4948
1.7984 1.4921 0.7012 0.4623 0.4623 0.0199 0.0028 0.0036 0.0036 0.0014
free energy = -0.110157841721E+05 energy without entropy= -0.110157741853E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4734
total energy-change (2. order) :-0.1222424E+05 (-0.1258863E+04)
number of electron 415.9999998 magnetization
augmentation part 20.5250827 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 139,
dipolmoment 309.340508 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -10961.810653
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -5221.694953 eV
added-field ion interaction 14449.718422 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4498
1.7990 1.4919 0.7012 0.4623 0.4623 0.0199 0.0028 0.0036 0.0036 0.0014
0.0000
free energy = -0.232400281034E+05 energy without entropy= -0.232400280642E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4734
total energy-change (2. order) : 0.9423278E+04 (-0.1116893E+04)
number of electron 415.9999998 magnetization
augmentation part 24.3933673 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 153,
dipolmoment -187.913837 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -10718.065749
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1926.883384 eV
added-field ion interaction 6766.738818 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4138
1.8723 1.4237 0.7050 0.4623 0.4623 0.0200 0.0056 0.0056 0.0016 0.0029
0.0019 0.0019
free energy = -0.138167503781E+05 energy without entropy= -0.138167467572E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4736
total energy-change (2. order) :-0.1044688E+05 (-0.1265105E+04)
number of electron 415.9999998 magnetization
augmentation part 20.2269380 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 139,
dipolmoment 309.164777 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -10961.581814
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -5215.763926 eV
added-field ion interaction 14441.605907 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3833
1.9069 1.3934 0.7073 0.4623 0.4623 0.0192 0.0065 0.0070 0.0070 0.0016
0.0029 0.0029 0.0028
free energy = -0.242636295399E+05 energy without entropy= -0.242636194412E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4736
total energy-change (2. order) : 0.1011837E+05 (-0.8962915E+03)
number of electron 415.9999998 magnetization
augmentation part 24.3031416 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 153,
dipolmoment -187.062282 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -10717.540017
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1909.459122 eV
added-field ion interaction 6735.464458 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3571
1.8695 1.3998 0.7069 0.4623 0.4623 0.0236 0.0236 0.0172 0.0114 0.0114
0.0036 0.0036 0.0028 0.0016
free energy = -0.141452566924E+05 energy without entropy= -0.141452566924E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4732
total energy-change (2. order) :-0.1052865E+05 (-0.1075933E+04)
number of electron 415.9999998 magnetization
augmentation part 21.2143274 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 139,
dipolmoment 308.821113 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -10961.407838
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -5204.174829 eV
added-field ion interaction 14425.740905 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3388
1.9890 1.3112 0.7289 0.4625 0.4625 0.0338 0.0234 0.0234 0.0108 0.0108
0.0135 0.0016 0.0036 0.0036 0.0028
free energy = -0.246739042977E+05 energy without entropy= -0.246739014333E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4742
total energy-change (2. order) : 0.1920762E+05 (-0.7822194E+03)
number of electron 415.9999998 magnetization
augmentation part 26.2425303 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 132,
dipolmoment 90.366382 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -10515.695927
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -445.606690 eV
added-field ion interaction 2392.330949 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3149
1.6283 1.6283 0.6693 0.4617 0.4617 0.0507 0.0507 0.0217 0.0217 0.0137
0.0099 0.0099 0.0036 0.0036 0.0028 0.0016
free energy = -0.546628143178E+04 energy without entropy= -0.546622945987E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4740
total energy-change (2. order) :-0.1854664E+05 (-0.1833844E+04)
number of electron 415.9999999 magnetization
augmentation part 25.7794863 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 149,
dipolmoment -336.404144 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -10996.571904
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -6175.335848 eV
added-field ion interaction 16160.345140 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2970
1.6271 1.6271 0.6711 0.4618 0.4618 0.0523 0.0523 0.0217 0.0217 0.0137
0.0101 0.0101 0.0065 0.0036 0.0036 0.0016 0.0028
free energy = -0.240129260749E+05 energy without entropy= -0.240129179401E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4740
total energy-change (2. order) : 0.1849023E+05 (-0.8153457E+03)
number of electron 415.9999998 magnetization
augmentation part 26.2057147 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 157,
dipolmoment -94.696522 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -10512.041820
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -489.334644 eV
added-field ion interaction 2265.278976 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2825
1.6095 1.6095 0.6766 0.4619 0.4619 0.0571 0.0571 0.0455 0.0204 0.0204
0.0193 0.0136 0.0098 0.0098 0.0036 0.0036 0.0028 0.0016
free energy = -0.552269929078E+04 energy without entropy= -0.552265374580E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4646
total energy-change (2. order) : 0.3742733E+04 (-0.3631437E+03)
number of electron 415.9999998 magnetization
augmentation part 22.9392311 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 161,
dipolmoment -42.813168 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -10402.128272
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -100.021335 eV
added-field ion interaction 510.610723 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2862
1.7731 1.5484 0.6454 0.4609 0.4609 0.1269 0.1269 0.1196 0.0463 0.0463
0.0197 0.0197 0.0136 0.0097 0.0097 0.0036 0.0036 0.0028 0.0016
free energy = -0.177996657900E+04 energy without entropy= -0.177992350523E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4326
total energy-change (2. order) : 0.9904050E+03 (-0.9533290E+02)
number of electron 415.9999997 magnetization
augmentation part 15.3664935 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 163,
dipolmoment -23.232070 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -10377.881411
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -29.451927 eV
added-field ion interaction 139.361883 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2887
1.8072 1.5420 0.6385 0.4610 0.4610 0.2015 0.2015 0.1582 0.1157 0.0521
0.0521 0.0197 0.0197 0.0136 0.0097 0.0097 0.0036 0.0036 0.0016 0.0028
free energy = -0.789561586306E+03 energy without entropy= -0.789516595927E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4167
total energy-change (2. order) : 0.6143739E+03 (-0.4560926E+02)
number of electron 415.9999997 magnetization
augmentation part 9.7836482 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 165,
dipolmoment -5.596415 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -10367.172092
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.709062 eV
added-field ion interaction 2.320440 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2992
1.6681 1.6681 0.6418 0.4618 0.4618 0.3107 0.3107 0.1929 0.1891 0.1891
0.0521 0.0521 0.0197 0.0197 0.0136 0.0097 0.0097 0.0036 0.0036 0.0028
0.0016
free energy = -0.175187645828E+03 energy without entropy= -0.175105461442E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4508
total energy-change (2. order) :-0.3031798E+04 (-0.2934220E+03)
number of electron 415.9999998 magnetization
augmentation part 23.8586544 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 144,
dipolmoment -56.905796 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -11291.529913
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -176.705843 eV
added-field ion interaction 318.579750 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2974
1.6480 1.6480 0.6275 0.4624 0.4624 0.3211 0.3211 0.2295 0.2295 0.2020
0.2020 0.0521 0.0521 0.0197 0.0197 0.0136 0.0097 0.0097 0.0016 0.0036
0.0036 0.0028
free energy = -0.320698598450E+04 energy without entropy= -0.320693716839E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4742
total energy-change (2. order) :-0.6512714E+04 (-0.7551806E+03)
number of electron 415.9999998 magnetization
augmentation part 20.5749862 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 155,
dipolmoment -137.822678 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -10604.675617
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1036.523797 eV
added-field ion interaction 4132.770709 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2850
1.6484 1.6484 0.6273 0.4624 0.4624 0.3228 0.3228 0.2300 0.2300 0.2053
0.2053 0.0521 0.0521 0.0197 0.0197 0.0136 0.0097 0.0097 0.0036 0.0036
0.0028 0.0016 0.0013
free energy = -0.971969967948E+04 energy without entropy= -0.971969967948E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4734
total energy-change (2. order) :-0.1466149E+05 (-0.1112716E+04)
number of electron 415.9999998 magnetization
augmentation part 18.9751659 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 139,
dipolmoment 311.693420 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -10959.884583
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -5301.431779 eV
added-field ion interaction 14558.339125 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2751
1.6521 1.6521 0.6152 0.4616 0.4616 0.3097 0.3097 0.2311 0.2311 0.1594
0.1594 0.1482 0.0521 0.0521 0.0197 0.0197 0.0136 0.0224 0.0097 0.0097
0.0036 0.0036 0.0028 0.0016
free energy = -0.243811863726E+05 energy without entropy= -0.243811632861E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4742
total energy-change (2. order) : 0.7020219E+04 (-0.1524497E+04)
number of electron 415.9999998 magnetization
augmentation part 25.2584783 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 152,
dipolmoment -223.608065 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -10784.793010
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -2728.430119 eV
added-field ion interaction 8728.763813 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2688
1.6373 1.6373 0.6107 0.4622 0.4622 0.3010 0.3010 0.2370 0.2370 0.1936
0.2002 0.2002 0.0521 0.0521 0.0136 0.0197 0.0197 0.0254 0.0254 0.0097
0.0097 0.0036 0.0036 0.0016 0.0028
free energy = -0.173609678652E+05 energy without entropy= -0.173609668454E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4740
total energy-change (2. order) :-0.4553484E+04 (-0.1002402E+04)
number of electron 415.9999999 magnetization
augmentation part 24.0413227 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 138,
dipolmoment 268.489584 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -10885.970310
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -3933.623533 eV
added-field ion interaction 11758.180355 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2639
1.6442 1.6442 0.6630 0.4640 0.4640 0.2964 0.2964 0.2389 0.2389 0.2129
0.2129 0.1145 0.1145 0.0521 0.0521 0.0336 0.0336 0.0197 0.0197 0.0136
0.0097 0.0097 0.0016 0.0036 0.0036 0.0028
free energy = -0.219144522653E+05 energy without entropy= -0.219144405656E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4742
total energy-change (2. order) : 0.4321120E+04 (-0.1209208E+04)
number of electron 415.9999998 magnetization
augmentation part 26.0252806 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 152,
dipolmoment -221.300566 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -10783.313651
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -2672.409204 eV
added-field ion interaction 8637.187184 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2606
1.8030 1.4615 0.6586 0.4639 0.4639 0.2988 0.2988 0.2831 0.2378 0.2090
0.2090 0.1722 0.1722 0.0521 0.0521 0.0448 0.0448 0.0197 0.0197 0.0273
0.0136 0.0097 0.0097 0.0016 0.0036 0.0036 0.0028
free energy = -0.175933325675E+05 energy without entropy= -0.175933220812E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4744
total energy-change (2. order) :-0.4675419E+04 (-0.9485162E+03)
number of electron 415.9999999 magnetization
augmentation part 26.1196216 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 138,
dipolmoment 267.285567 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -10885.224148
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -3898.422685 eV
added-field ion interaction 11706.162010 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2526
1.5748 1.5748 0.6361 0.4667 0.4667 0.3062 0.3062 0.2988 0.2988 0.2166
0.2166 0.1790 0.1790 0.0521 0.0521 0.0482 0.0440 0.0440 0.0197 0.0197
0.0267 0.0136 0.0097 0.0097 0.0016 0.0036 0.0036 0.0028
free energy = -0.222687517382E+05 energy without entropy= -0.222687486823E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4736
total energy-change (2. order) : 0.4384630E+04 (-0.1167446E+04)
number of electron 415.9999998 magnetization
augmentation part 27.1387741 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 152,
dipolmoment -221.389170 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -10783.198519
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -2674.549572 eV
added-field ion interaction 8640.703551 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2488
1.5657 1.5657 0.5972 0.4661 0.4661 0.3552 0.3552 0.3281 0.3281 0.2342
0.2342 0.1887 0.1815 0.0521 0.0521 0.0459 0.0459 0.0313 0.0197 0.0197
0.0276 0.0136 0.0097 0.0097 0.0097 0.0016 0.0036 0.0036 0.0028
free energy = -0.178841213426E+05 energy without entropy= -0.178841092074E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4733
total energy-change (2. order) : 0.1439461E+05 (-0.8523538E+03)
number of electron 415.9999999 magnetization
augmentation part 27.7533315 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 159,
dipolmoment -65.543990 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -10445.646359
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -234.424854 eV
added-field ion interaction 1173.460259 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2453
1.5874 1.5874 0.5429 0.4666 0.4666 0.3632 0.3632 0.3484 0.2694 0.2694
0.2598 0.2598 0.2209 0.0521 0.0521 0.0448 0.0448 0.0276 0.0197 0.0197
0.0136 0.0172 0.0149 0.0149 0.0097 0.0097 0.0036 0.0036 0.0028 0.0016
free energy = -0.348950931277E+04 energy without entropy= -0.348949895405E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4513
total energy-change (2. order) : 0.2172827E+04 (-0.2103397E+03)
number of electron 415.9999998 magnetization
augmentation part 20.3368733 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 162,
dipolmoment -33.727662 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -10389.485561
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -62.074093 eV
added-field ion interaction 303.111387 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3025
2.4830 1.0975 0.7323 0.7504 0.7504 0.7737 0.4640 0.4640 0.3627 0.3627
0.2585 0.2153 0.1457 0.1457 0.0521 0.0521 0.0377 0.0377 0.0325 0.0325
0.0271 0.0197 0.0197 0.0136 0.0097 0.0097 0.0155 0.0016 0.0036 0.0036
0.0028
free energy = -0.131668265177E+04 energy without entropy= -0.131659052972E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4284
total energy-change (2. order) : 0.8425481E+03 (-0.7139454E+02)
number of electron 415.9999997 magnetization
augmentation part 15.6219737 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 164,
dipolmoment -14.910262 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -10373.258714
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -12.131331 eV
added-field ion interaction 46.801521 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3202
2.4975 0.8033 0.8703 0.8703 0.9214 0.9214 0.4977 0.4636 0.4636 0.3987
0.3987 0.2639 0.2152 0.1444 0.1444 0.0521 0.0521 0.0381 0.0381 0.0320
0.0320 0.0271 0.0197 0.0197 0.0136 0.0155 0.0097 0.0097 0.0036 0.0036
0.0028 0.0016
free energy = -0.474134582364E+03 energy without entropy= -0.474096608876E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4036
total energy-change (2. order) : 0.2846082E+03 (-0.1775973E+02)
number of electron 415.9999997 magnetization
augmentation part 8.0736055 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 165,
dipolmoment -5.681513 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -10369.545794
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.761432 eV
added-field ion interaction 2.422698 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3264
2.2822 0.9876 0.9876 1.0061 1.0061 0.8246 0.4681 0.4681 0.4163 0.4163
0.3866 0.3866 0.2586 0.2152 0.1446 0.1446 0.0521 0.0521 0.0381 0.0381
0.0320 0.0320 0.0271 0.0197 0.0197 0.0136 0.0155 0.0097 0.0097 0.0036
0.0036 0.0028 0.0016
free energy = -0.189526356378E+03 energy without entropy= -0.189436310346E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4545
total energy-change (2. order) :-0.3223859E+04 (-0.3421461E+03)
number of electron 415.9999998 magnetization
augmentation part 21.7619536 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 144,
dipolmoment -58.141618 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -11287.350302
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -184.464218 eV
added-field ion interaction 325.974656 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3174
2.2961 0.9859 0.9859 1.0042 1.0042 0.8242 0.4681 0.4681 0.4167 0.4167
0.3881 0.3881 0.2587 0.2152 0.1446 0.1446 0.0521 0.0521 0.0381 0.0381
0.0320 0.0320 0.0271 0.0197 0.0197 0.0097 0.0097 0.0155 0.0136 0.0114
0.0016 0.0036 0.0036 0.0028
free energy = -0.341338510337E+04 energy without entropy= -0.341331233012E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4746
total energy-change (2. order) :-0.7215027E+04 (-0.9035936E+03)
number of electron 415.9999998 magnetization
augmentation part 20.2024310 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 155,
dipolmoment -140.867646 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -10605.861022
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1082.830363 eV
added-field ion interaction 4226.572198 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3140
2.3712 0.9850 0.9850 1.0031 1.0031 0.8250 0.4673 0.4673 0.4181 0.4181
0.3896 0.3896 0.2587 0.2152 0.1446 0.1446 0.0672 0.0672 0.0521 0.0521
0.0381 0.0381 0.0320 0.0320 0.0271 0.0197 0.0197 0.0136 0.0155 0.0097
0.0097 0.0036 0.0036 0.0028 0.0016
free energy = -0.106284121092E+05 energy without entropy= -0.106284021224E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4530
total energy-change (2. order) : 0.7441193E+04 (-0.2749740E+03)
number of electron 415.9999998 magnetization
augmentation part 23.7435376 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 160,
dipolmoment -55.008287 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -10423.781243
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -165.117896 eV
added-field ion interaction 821.667855 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3089
2.3085 0.9868 0.9868 1.0132 1.0132 0.8261 0.4672 0.4672 0.4196 0.4196
0.3867 0.3867 0.2584 0.2152 0.1446 0.1446 0.1176 0.1176 0.0521 0.0521
0.0681 0.0381 0.0381 0.0320 0.0320 0.0197 0.0197 0.0271 0.0136 0.0155
0.0097 0.0097 0.0016 0.0036 0.0036 0.0028
free energy = -0.318721862944E+04 energy without entropy= -0.318720692221E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4335
total energy-change (2. order) : 0.2210755E+04 (-0.6400870E+02)
number of electron 415.9999997 magnetization
augmentation part 15.5228137 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 163,
dipolmoment -23.905311 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -10379.367549
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -31.183633 eV
added-field ion interaction 144.156977 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3191
2.5998 0.9652 0.9652 0.9589 0.9589 0.8298 0.4612 0.4612 0.4168 0.4168
0.3641 0.3641 0.2961 0.2961 0.2152 0.2565 0.1447 0.1447 0.1597 0.1597
0.0521 0.0521 0.0381 0.0381 0.0320 0.0320 0.0271 0.0197 0.0197 0.0136
0.0155 0.0097 0.0097 0.0036 0.0036 0.0028 0.0016
free energy = -0.976463284922E+03 energy without entropy= -0.976241106265E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4075
total energy-change (2. order) : 0.4301708E+03 (-0.1739121E+02)
number of electron 415.9999997 magnetization
augmentation part 13.3404725 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 164,
dipolmoment -14.820124 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -10372.336304
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -11.985098 eV
added-field ion interaction 46.426368 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3126
2.5893 0.9653 0.9653 0.9645 0.9645 0.8291 0.4606 0.4606 0.4183 0.4183
0.3572 0.3572 0.2545 0.2152 0.2564 0.2564 0.1803 0.1803 0.1447 0.1447
0.1252 0.0521 0.0521 0.0381 0.0381 0.0320 0.0320 0.0271 0.0197 0.0197
0.0155 0.0136 0.0097 0.0097 0.0016 0.0036 0.0036 0.0028
free energy = -0.546292495799E+03 energy without entropy= -0.546208174048E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3943
total energy-change (2. order) : 0.3334804E+03 (-0.8192439E+01)
number of electron 415.9999997 magnetization
augmentation part 7.3763041 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 165,
dipolmoment -5.980482 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -10368.859641
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.951688 eV
added-field ion interaction 2.781954 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3732
2.7343 1.3543 1.3543 0.8407 0.9346 0.9346 0.8051 0.8051 0.6236 0.4557
0.4557 0.4165 0.4165 0.3623 0.3623 0.2152 0.2623 0.1857 0.1873 0.1873
0.1447 0.1447 0.0521 0.0521 0.0381 0.0381 0.0320 0.0320 0.0197 0.0197
0.0271 0.0136 0.0155 0.0097 0.0097 0.0016 0.0036 0.0036 0.0028
free energy = -0.212812047579E+03 energy without entropy= -0.212677165075E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4552
total energy-change (2. order) :-0.3136184E+04 (-0.4039533E+03)
number of electron 415.9999998 magnetization
augmentation part 21.0245361 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 144,
dipolmoment -57.552780 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -11288.083230
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -180.746760 eV
added-field ion interaction 322.451170 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3834
2.7660 1.6859 1.6859 0.8412 0.9191 0.9191 0.7978 0.7978 0.6424 0.4555
0.4555 0.4181 0.4181 0.3569 0.3569 0.2152 0.2624 0.1882 0.1882 0.1875
0.1447 0.1447 0.1163 0.0521 0.0521 0.0381 0.0381 0.0320 0.0320 0.0271
0.0197 0.0197 0.0136 0.0155 0.0097 0.0097 0.0016 0.0036 0.0036 0.0028
free energy = -0.334899651541E+04 energy without entropy= -0.334893778154E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4751
total energy-change (2. order) :-0.7245118E+04 (-0.9732756E+03)
number of electron 415.9999998 magnetization
augmentation part 20.0729511 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 155,
dipolmoment -139.781987 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -10605.682194
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1066.204055 eV
added-field ion interaction 4193.128030 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3744
2.7908 1.5996 1.5996 0.8411 0.9638 0.9638 0.7848 0.7848 0.6003 0.4558
0.4558 0.4129 0.4129 0.3540 0.3540 0.2152 0.2623 0.1890 0.1890 0.1850
0.1447 0.1447 0.1385 0.1385 0.0521 0.0521 0.0381 0.0381 0.0320 0.0320
0.0271 0.0197 0.0197 0.0136 0.0155 0.0097 0.0097 0.0016 0.0036 0.0036
0.0028
free energy = -0.105941149948E+05 energy without entropy= -0.105941012092E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4738
total energy-change (2. order) :-0.1425034E+05 (-0.9806814E+03)
number of electron 415.9999998 magnetization
augmentation part 18.1002198 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 139,
dipolmoment 313.032323 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -10958.581436
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -5347.075028 eV
added-field ion interaction 14620.148759 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3657
2.7901 1.5706 1.5706 0.8411 0.9709 0.9709 0.7859 0.7859 0.5948 0.4556
0.4556 0.4131 0.4131 0.3548 0.3548 0.2152 0.2623 0.1890 0.1890 0.1849
0.1447 0.1447 0.1440 0.1440 0.0521 0.0521 0.0414 0.0381 0.0381 0.0320
0.0320 0.0271 0.0197 0.0197 0.0136 0.0155 0.0097 0.0097 0.0016 0.0036
0.0036 0.0028
free energy = -0.248444564659E+05 energy without entropy= -0.248444243994E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4744
total energy-change (2. order) : 0.6761795E+04 (-0.1480682E+04)
number of electron 415.9999998 magnetization
augmentation part 24.0122255 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 152,
dipolmoment -225.988118 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -10785.314598
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -2786.821283 eV
added-field ion interaction 8823.219863 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3584
2.7858 1.5786 1.5786 0.8411 0.9715 0.9715 0.7855 0.7855 0.5956 0.4556
0.4556 0.4133 0.4133 0.3547 0.3547 0.2152 0.2623 0.1890 0.1890 0.1849
0.1447 0.1447 0.1441 0.1441 0.0592 0.0521 0.0521 0.0381 0.0381 0.0320
0.0320 0.0271 0.0197 0.0197 0.0155 0.0136 0.0202 0.0097 0.0097 0.0016
0.0036 0.0036 0.0028
free energy = -0.180826610267E+05 energy without entropy= -0.180826535798E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4732
total energy-change (2. order) : 0.1416205E+05 (-0.7215677E+03)
number of electron 415.9999998 magnetization
augmentation part 26.1219130 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 159,
dipolmoment -66.194134 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -10446.895011
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -239.098536 eV
added-field ion interaction 1185.789534 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3529
2.7826 1.5801 1.5801 0.9717 0.9717 0.8411 0.7852 0.7852 0.5959 0.4556
0.4556 0.4133 0.4133 0.3547 0.3547 0.2152 0.2623 0.1890 0.1890 0.1850
0.1447 0.1447 0.1455 0.1455 0.0695 0.0695 0.0521 0.0521 0.0572 0.0381
0.0381 0.0320 0.0320 0.0271 0.0197 0.0197 0.0155 0.0136 0.0097 0.0097
0.0016 0.0036 0.0036 0.0028
free energy = -0.392061155533E+04 energy without entropy= -0.392056786632E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4524
total energy-change (2. order) : 0.2503724E+04 (-0.1462923E+03)
number of electron 415.9999998 magnetization
augmentation part 17.8427369 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 162,
dipolmoment -32.779989 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -10388.204052
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -58.634810 eV
added-field ion interaction 293.556214 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2891
1.6925 1.1758 1.1758 0.9122 0.7909 0.7909 0.5621 0.5621 0.4614 0.3932
0.3932 0.2258 0.2258 0.2710 0.2710 0.1632 0.1632 0.1944 0.1944 0.1339
0.1339 0.1145 0.1145 0.0775 0.0775 0.0419 0.0365 0.0365 0.0352 0.0352
0.0209 0.0209 0.0185 0.0185 0.0153 0.0028 0.0014 0.0034 0.0024 0.0024
free energy = -0.141688753553E+04 energy without entropy= -0.141680780857E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4235
total energy-change (2. order) : 0.8990672E+03 (-0.4821366E+02)
number of electron 415.9999997 magnetization
augmentation part 13.6492911 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 164,
dipolmoment -14.621405 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -10370.128004
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -11.665843 eV
added-field ion interaction 45.599294 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3372
1.8557 1.5773 1.5773 1.3964 0.9684 0.7192 0.7192 0.5355 0.5355 0.5718
0.2395 0.2395 0.3040 0.3040 0.2938 0.2938 0.2960 0.1636 0.1636 0.1230
0.1230 0.1319 0.1188 0.1188 0.0786 0.0786 0.0488 0.0409 0.0409 0.0224
0.0224 0.0324 0.0324 0.0163 0.0163 0.0141 0.0028 0.0015 0.0035 0.0025
0.0025
free energy = -0.517820323425E+03 energy without entropy= -0.517760268868E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4530
total energy-change (2. order) :-0.2849417E+04 (-0.3154463E+03)
number of electron 415.9999998 magnetization
augmentation part 21.8312766 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 144,
dipolmoment -56.729771 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -11289.754225
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -175.614340 eV
added-field ion interaction 317.526457 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3341
2.1293 1.5815 1.5815 1.0002 1.0002 0.6940 0.6940 0.6175 0.6175 0.5258
0.4198 0.2532 0.2532 0.2910 0.2910 0.2781 0.2781 0.1775 0.1775 0.1464
0.1464 0.1520 0.1520 0.0642 0.0642 0.0666 0.0666 0.0617 0.0617 0.0385
0.0210 0.0210 0.0277 0.0277 0.0158 0.0158 0.0038 0.0026 0.0026 0.0012
0.0040 0.0072
free energy = -0.336723705911E+04 energy without entropy= -0.336718250182E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4736
total energy-change (2. order) :-0.7146173E+04 (-0.8675833E+03)
number of electron 415.9999998 magnetization
augmentation part 20.1089772 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 155,
dipolmoment -137.862318 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -10605.208483
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1037.120130 eV
added-field ion interaction 4133.991845 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3302
2.1080 1.5780 1.5780 1.0419 1.0419 0.6982 0.6982 0.6299 0.6299 0.5067
0.4227 0.2890 0.2890 0.2848 0.2848 0.1839 0.1839 0.1916 0.1916 0.1771
0.1552 0.1552 0.0873 0.0873 0.1123 0.1123 0.0747 0.0747 0.0723 0.0723
0.0323 0.0318 0.0318 0.0199 0.0186 0.0186 0.0144 0.0049 0.0030 0.0019
0.0027 0.0021 0.0021
free energy = -0.105134104118E+05 energy without entropy= -0.105133980479E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4742
total energy-change (2. order) :-0.1443488E+05 (-0.9000871E+03)
number of electron 415.9999998 magnetization
augmentation part 19.6205711 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 139,
dipolmoment 311.683488 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -10960.046322
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -5301.093927 eV
added-field ion interaction 14557.880619 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3283
2.0062 1.5801 1.5801 1.0623 1.0623 0.6443 0.6443 0.6899 0.6899 0.4623
0.4623 0.2936 0.2936 0.2799 0.2799 0.2079 0.1833 0.1833 0.2118 0.2118
0.1683 0.1683 0.1735 0.1558 0.1344 0.1344 0.0730 0.0730 0.0575 0.0575
0.0239 0.0239 0.0296 0.0296 0.0265 0.0203 0.0203 0.0159 0.0159 0.0023
0.0021 0.0033 0.0024 0.0024
free energy = -0.249482862399E+05 energy without entropy= -0.249482702007E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4744
total energy-change (2. order) : 0.6689466E+04 (-0.1559729E+04)
number of electron 415.9999998 magnetization
augmentation part 23.8853263 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 152,
dipolmoment -223.740686 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -10785.599540
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -2731.667526 eV
added-field ion interaction 8734.027090 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3312
2.2598 2.0549 1.2038 1.2038 0.5037 0.5342 0.5342 0.5815 0.5815 0.4836
0.4836 0.2674 0.2828 0.2828 0.1877 0.1877 0.1562 0.1562 0.1449 0.1449
0.1382 0.1382 0.1089 0.1089 0.0905 0.0734 0.0734 0.0602 0.0473 0.0473
0.0236 0.0236 0.0218 0.0218 0.0190 0.0096 0.0070 0.0007 0.0004 0.0001
free energy = -0.182588201136E+05 energy without entropy= -0.182588138448E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4738
total energy-change (2. order) :-0.4347827E+04 (-0.1183049E+04)
number of electron 415.9999999 magnetization
augmentation part 23.8309822 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 138,
dipolmoment 268.029476 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -10886.413161
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -3920.153038 eV
added-field ion interaction 11738.301825 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3323
2.2515 2.0746 1.2206 1.2206 0.8013 0.5927 0.5927 0.4690 0.4690 0.3256
0.3256 0.3005 0.3005 0.2441 0.2899 0.2899 0.1712 0.1712 0.2016 0.1459
0.1459 0.1548 0.1548 0.1190 0.0966 0.0966 0.0588 0.0588 0.0512 0.0549
0.0549 0.0232 0.0232 0.0229 0.0229 0.0183 0.0030 0.0011 0.0011 0.0000
0.0043
free energy = -0.226066470905E+05 energy without entropy= -0.226066145642E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4734
total energy-change (2. order) : 0.1776365E+05 (-0.8088056E+03)
number of electron 415.9999999 magnetization
augmentation part 24.3166379 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 131,
dipolmoment 76.025502 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -10478.115914
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -315.396231 eV
added-field ion interaction 1791.559115 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3311
2.3324 1.8808 1.2597 1.2597 0.8020 0.5843 0.5843 0.3602 0.3602 0.4317
0.4317 0.3839 0.3839 0.2223 0.2223 0.2914 0.2914 0.1427 0.1427 0.2000
0.1581 0.1581 0.1451 0.1451 0.1223 0.0867 0.0867 0.0885 0.0552 0.0552
0.0564 0.0564 0.0218 0.0218 0.0238 0.0238 0.0163 0.0129 0.0039 0.0006
0.0002 0.0002
free energy = -0.484299559788E+04 energy without entropy= -0.484294425755E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4758
total energy-change (2. order) :-0.2074320E+05 (-0.1404204E+04)
number of electron 415.9999999 magnetization
augmentation part 27.1563371 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 149,
dipolmoment -339.050202 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -10998.161888
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -6272.864743 eV
added-field ion interaction 16288.858000 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3277
2.3605 1.8842 1.2527 1.2527 0.8317 0.5838 0.5838 0.3991 0.3991 0.4406
0.4406 0.3733 0.3733 0.2296 0.2296 0.2901 0.2901 0.1989 0.1589 0.1589
0.1596 0.1596 0.1193 0.1193 0.1065 0.1065 0.0898 0.0898 0.0720 0.0720
0.0569 0.0569 0.0333 0.0333 0.0251 0.0177 0.0141 0.0123 0.0123 0.0041
0.0007 0.0003 0.0003
free energy = -0.255861942205E+05 energy without entropy= -0.255861683476E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4748
total energy-change (2. order) : 0.9077650E+04 (-0.8879903E+03)
number of electron 415.9999999 magnetization
augmentation part 25.4807640 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 136,
dipolmoment 193.870046 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -10743.502671
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -2050.970123 eV
added-field ion interaction 7364.760214 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3296
2.4805 1.5522 1.4356 1.4356 0.7711 0.5753 0.5753 0.4142 0.4142 0.3864
0.3864 0.4358 0.4358 0.2275 0.2275 0.2836 0.2836 0.1886 0.1886 0.1268
0.2028 0.1574 0.1574 0.1354 0.1354 0.1527 0.1059 0.1059 0.1112 0.0564
0.0564 0.0663 0.0663 0.0673 0.0163 0.0163 0.0166 0.0166 0.0177 0.0128
0.0022 0.0001 0.0001 0.0024
free energy = -0.165085446026E+05 energy without entropy= -0.165085131250E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4743
total energy-change (2. order) : 0.1269500E+05 (-0.7184167E+03)
number of electron 415.9999998 magnetization
augmentation part 27.2355337 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 130,
dipolmoment 60.742079 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -10445.647683
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -201.334044 eV
added-field ion interaction 1257.296730 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3355
2.1826 2.1826 1.2230 0.7554 0.7554 0.6444 0.4922 0.4922 0.4519 0.4519
0.3963 0.3963 0.4675 0.2101 0.2101 0.2676 0.2456 0.2456 0.1327 0.1327
0.1776 0.1776 0.1190 0.1190 0.1111 0.1111 0.0825 0.0554 0.0300 0.0300
0.0201 0.0140 0.0140 0.0134 0.0026 0.0026 0.0018 0.0003 0.0003 0.0003
free energy = -0.381354381383E+04 energy without entropy= -0.381351790941E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4750
total energy-change (2. order) :-0.2443938E+05 (-0.1187802E+04)
number of electron 415.9999998 magnetization
augmentation part 25.5754968 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 148,
dipolmoment -383.469209 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -11069.186275
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -8024.147501 eV
added-field ion interaction 19570.547584 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3476
2.1585 2.1585 1.2314 0.7446 0.7446 0.5604 0.5604 0.5957 0.5957 0.6429
0.5631 0.4506 0.4506 0.2587 0.2587 0.2903 0.2563 0.2563 0.1839 0.1839
0.1116 0.1116 0.1146 0.1146 0.1087 0.1087 0.0688 0.0879 0.0879 0.0517
0.0338 0.0338 0.0220 0.0180 0.0180 0.0083 0.0020 0.0020 0.0004 0.0004
0.0000
free energy = -0.282529245976E+05 energy without entropy= -0.282529124070E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4738
total energy-change (2. order) : 0.1165069E+05 (-0.7859001E+03)
number of electron 415.9999999 magnetization
augmentation part 24.0427140 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 136,
dipolmoment 193.847763 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -10746.980306
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -2050.498699 eV
added-field ion interaction 7363.929462 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3459
2.1363 2.1363 1.2646 0.5649 0.5649 0.6304 0.6304 0.7300 0.7300 0.6602
0.5422 0.4439 0.4439 0.2582 0.2582 0.2712 0.2712 0.2746 0.2000 0.2000
0.1084 0.1084 0.1390 0.1390 0.1475 0.1475 0.1127 0.1127 0.0820 0.0511
0.0511 0.0307 0.0307 0.0176 0.0100 0.0100 0.0080 0.0049 0.0026 0.0002
0.0001 0.0009
free energy = -0.166022323935E+05 energy without entropy= -0.166022224068E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4724
total energy-change (2. order) : 0.1288971E+05 (-0.6728463E+03)
number of electron 415.9999998 magnetization
augmentation part 26.7940546 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 130,
dipolmoment 60.092223 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -10443.378896
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -197.049100 eV
added-field ion interaction 1244.610906 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3678
2.0884 2.0884 1.1297 1.1297 0.8427 0.8427 0.7687 0.7687 0.6258 0.6258
0.4445 0.5384 0.4323 0.4323 0.3071 0.3071 0.2767 0.2360 0.1716 0.1716
0.1971 0.1971 0.1636 0.1636 0.1565 0.0689 0.0689 0.0982 0.0982 0.0720
0.0720 0.0826 0.0465 0.0220 0.0291 0.0291 0.0092 0.0057 0.0057 0.0016
0.0007 0.0000 0.0001
free energy = -0.371252466850E+04 energy without entropy= -0.371247747501E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4752
total energy-change (2. order) :-0.2431386E+05 (-0.1080245E+04)
number of electron 415.9999998 magnetization
augmentation part 26.7940546 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 148,
dipolmoment -382.468747 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -11065.666596
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -7982.332502 eV
added-field ion interaction 19518.995744 eV (added to PSCEN)
free energy = -0.280263889294E+05 energy without entropy= -0.280263776296E+05
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 1.0818
(the norm of the test charge is 1.0000)
1 25.8616 2-186.4074 3 25.8616 4-186.4075 5-200.5750
6 -87.3567 7-200.5750 8 -87.3567 9 25.8616 10-186.4074
11 25.8616 12-186.4075 13-200.5750 14 -87.3567 15-200.5750
16 -87.3567 17 25.8616 18-186.4074 19 25.8616 20-186.4075
21-200.5750 22 -87.3567 23-200.5750 24 -87.3567 25 25.8616
26-186.4074 27 25.8616 28-186.4075 29-200.5750 30 -87.3567
31-200.5750 32 -87.3567 33-205.6502 34 42.9142 35 -70.3041
36-183.5225 37-205.6502 38 42.9142 39 -70.3041 40-183.5225
41-205.6502 42 42.9142 43 -70.3041 44-183.5225 45-205.6502
46 42.9142 47 -70.3041 48-183.5225
E-fermi : 11.0106 XC(G=0): -5.8679 alpha+bet : 23.3835
Fermi energy: 11.0105644875
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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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
3.631 4.118 0.000 0.004 1.760 0.000 0.005 2.376
4.118 4.672 0.000 0.005 2.014 0.000 0.006 2.721
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0.005 0.006 -0.000 3.342 0.000 -0.000 4.685 0.000
2.376 2.721 -0.000 0.000 3.347 -0.000 0.000 4.692
total augmentation occupancy for first ion, spin component: 1
34.417 -29.537 -0.000 0.044 0.795 0.000 -0.050 0.598
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0.000 0.000 2.137 -0.000 -0.000 -1.205 0.000 0.000
0.044 -0.022 -0.000 3.722 -0.000 -0.000 -2.793 0.024
0.795 -1.175 0.000 -0.000 3.133 0.000 -0.012 -2.225
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-0.050 0.035 -0.000 -2.793 -0.012 0.000 2.598 -0.012
0.598 -0.267 0.000 0.024 -2.225 0.000 -0.012 2.267
------------------------ 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. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
Edisp (eV) -10.06359
E6 (eV) : -5.8224
E8 (eV) : -4.2412
% E8 : 42.14
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 456.05471 456.05471 456.05471
Ewald 37613.89829 37640.81559-58200.66337 -0.00000 -0.00000 0.00000
Hartree 40804.66688 41074.98293-37030.69702 0.00000 -0.00000 0.00000
E(xc) -1682.43084 -1691.35053 -1709.92050 0.00000 -0.00000 0.00001
Local -84702.23639-85910.29890 86714.69040 -0.00000 -0.00000 -0.00000
n-local 1571.67212 1355.12512 1420.23416 3.96290 5.58518 -2.30352
augment 914.71939 201.34496 192.73730 -0.00000 0.00000 0.00001
Kinetic 10786.58408 7014.46012 7231.99584 0.90130 11.31873 0.44520
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -9.56714 -9.51773 -9.96355 -0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 5753.36110 131.61627 -935.53202 0.00000 0.00000 0.00000
in kB 3471.26159 79.41001 -564.44856 0.00000 0.00000 0.00000
external pressure = 995.41 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 520.00
volume of cell : 2655.49
direct lattice vectors reciprocal lattice vectors
10.955200000 0.000000000 0.000000000 0.091280853 0.000000000 0.000000000
0.000000000 12.650000000 0.000000000 0.000000000 0.079051383 0.000000000
0.000000000 0.000000000 19.161700000 0.000000000 0.000000000 0.052187436
length of vectors
10.955200000 12.650000000 19.161700000 0.091280853 0.079051383 0.052187436
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.295E+03 -.880E-13 0.498E+03 0.106E-01 0.977E-14 -.521E+03 0.401E+02 -.165E-16 0.103E+01 0.462E+01 0.309E-11 0.226E+02
-.295E+03 0.152E-12 0.498E+03 0.106E-01 0.107E-13 -.521E+03 0.401E+02 -.206E-16 0.103E+01 0.462E+01 0.363E-11 0.226E+02
-.295E+03 0.565E-12 -.498E+03 0.106E-01 0.888E-15 0.521E+03 0.401E+02 -.165E-16 -.103E+01 0.462E+01 0.837E-12 -.226E+02
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-.295E+03 -.605E-12 0.498E+03 0.106E-01 -.266E-13 -.521E+03 0.401E+02 -.694E-17 0.103E+01 0.462E+01 0.269E-11 0.226E+02
-.295E+03 0.212E-12 0.498E+03 0.106E-01 0.711E-14 -.521E+03 0.401E+02 0.104E-16 0.103E+01 0.462E+01 0.257E-11 0.226E+02
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-.295E+03 0.176E-13 0.498E+03 0.106E-01 -.115E-13 -.521E+03 0.401E+02 -.867E-18 0.103E+01 0.462E+01 0.294E-11 0.226E+02
-.295E+03 -.362E-13 0.498E+03 0.106E-01 0.711E-14 -.521E+03 0.401E+02 -.288E-16 0.103E+01 0.462E+01 0.375E-11 0.226E+02
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-.295E+03 -.485E-12 -.498E+03 0.106E-01 0.249E-13 0.521E+03 0.401E+02 -.221E-16 -.103E+01 0.462E+01 0.319E-11 -.226E+02
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-.613E+03 0.339E-13 0.189E-06 -.212E-01 -.284E-13 0.743E-12 -.192E+03 0.317E-16 0.121E-16 0.203E+02 0.271E-10 -.459E-05
-.613E+03 -.331E-11 0.189E-06 -.212E-01 -.355E-13 0.742E-12 -.192E+03 -.152E-17 0.347E-16 0.203E+02 0.251E-10 -.459E-05
-.613E+03 0.749E-12 0.189E-06 -.212E-01 -.568E-13 0.725E-12 -.192E+03 0.217E-17 -.173E-16 0.203E+02 0.251E-10 -.459E-05
-.613E+03 -.891E-11 0.189E-06 -.212E-01 -.711E-13 0.724E-12 -.192E+03 -.375E-16 -.102E-18 0.203E+02 0.314E-10 -.459E-05
-.613E+03 0.113E-11 0.189E-06 -.212E-01 0.701E-13 0.728E-12 -.192E+03 0.000E+00 -.278E-16 0.203E+02 0.303E-10 -.459E-05
-.613E+03 -.430E-11 0.189E-06 -.212E-01 -.142E-13 0.735E-12 -.192E+03 0.416E-16 -.104E-16 0.203E+02 0.359E-10 -.459E-05
-.613E+03 -.726E-11 0.189E-06 -.212E-01 -.306E-13 0.749E-12 -.192E+03 -.347E-17 -.382E-16 0.203E+02 0.322E-10 -.459E-05
-.613E+03 -.422E-11 0.189E-06 -.212E-01 0.284E-13 0.739E-12 -.192E+03 -.768E-17 0.529E-16 0.203E+02 0.309E-10 -.459E-05
-.613E+03 0.548E-12 0.189E-06 -.212E-01 0.426E-13 0.746E-12 -.192E+03 -.911E-17 -.382E-16 0.203E+02 0.340E-10 -.459E-05
-.613E+03 0.501E-11 0.189E-06 -.212E-01 0.284E-13 0.739E-12 -.192E+03 0.867E-17 -.295E-16 0.203E+02 0.339E-10 -.459E-05
-.613E+03 0.565E-12 0.189E-06 -.212E-01 0.000E+00 0.746E-12 -.192E+03 -.226E-16 -.954E-17 0.203E+02 0.332E-10 -.459E-05
-.613E+03 0.309E-11 0.189E-06 -.212E-01 -.568E-13 0.750E-12 -.192E+03 0.120E-16 -.371E-16 0.203E+02 0.288E-10 -.459E-05
-.613E+03 0.502E-12 0.189E-06 -.212E-01 0.581E-16 0.746E-12 -.192E+03 0.520E-17 0.698E-16 0.203E+02 0.307E-10 -.459E-05
-.613E+03 0.447E-11 0.189E-06 -.212E-01 -.568E-13 0.718E-12 -.192E+03 -.139E-16 -.338E-16 0.203E+02 0.259E-10 -.459E-05
-.613E+03 0.889E-11 0.189E-06 -.212E-01 -.569E-13 0.746E-12 -.192E+03 0.169E-16 0.694E-17 0.203E+02 0.318E-10 -.459E-05
-----------------------------------------------------------------------------------------------
-.192E+05 0.137E-11 0.968E-05 0.508E-14 -.413E-13 -.686E-12 -.178E+04 -.397E-15 0.105E-13 0.473E+03 0.567E-09 -.556E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.19111 1.58125 -2.72270 177.904222 -0.000000 0.196350
-1.54769 -0.00000 -2.72270 177.904222 0.000000 0.196350
1.19111 1.58125 5.88438 177.904222 0.000000 -0.196350
-1.54769 -0.00000 5.88438 177.904222 -0.000000 -0.196350
6.66871 1.58125 -2.72270 177.904222 -0.000000 0.196350
3.92991 -0.00000 -2.72270 177.904222 0.000000 0.196350
6.66871 1.58125 5.88438 177.904222 -0.000000 -0.196350
3.92991 -0.00000 5.88438 177.904222 0.000000 -0.196350
1.19111 4.74375 -2.72270 177.904222 -0.000000 0.196350
-1.54769 3.16250 -2.72270 177.904222 -0.000000 0.196350
1.19111 4.74375 5.88438 177.904222 -0.000000 -0.196350
-1.54769 3.16250 5.88438 177.904222 -0.000000 -0.196350
6.66871 4.74375 -2.72270 177.904222 -0.000000 0.196350
3.92991 3.16250 -2.72270 177.904222 -0.000000 0.196350
6.66871 4.74375 5.88438 177.904222 -0.000000 -0.196350
3.92991 3.16250 5.88438 177.904222 -0.000000 -0.196350
1.19111 7.90625 -2.72270 177.904222 -0.000000 0.196350
-1.54769 6.32500 -2.72270 177.904222 -0.000000 0.196350
1.19111 7.90625 5.88438 177.904222 -0.000000 -0.196350
-1.54769 6.32500 5.88438 177.904222 -0.000000 -0.196350
6.66871 7.90625 -2.72270 177.904222 -0.000000 0.196350
3.92991 6.32500 -2.72270 177.904222 -0.000000 0.196350
6.66871 7.90625 5.88438 177.904222 -0.000000 -0.196350
3.92991 6.32500 5.88438 177.904222 -0.000000 -0.196350
1.19111 11.06875 -2.72270 177.904222 -0.000000 0.196350
-1.54769 9.48750 -2.72270 177.904222 -0.000000 0.196350
1.19111 11.06875 5.88438 177.904222 -0.000000 -0.196350
-1.54769 9.48750 5.88438 177.904222 -0.000000 -0.196350
6.66871 11.06875 -2.72270 177.904222 0.000000 0.196350
3.92991 9.48750 -2.72270 177.904222 -0.000000 0.196350
6.66871 11.06875 5.88438 177.904222 0.000000 -0.196350
3.92991 9.48750 5.88438 177.904222 0.000000 -0.196350
9.30336 1.58125 1.58084 -355.808444 -0.000000 0.000000
1.08696 -0.00000 1.58084 -355.808444 0.000000 0.000000
3.82576 1.58125 1.58084 -355.808444 0.000000 0.000000
6.56456 0.00000 1.58084 -355.808444 0.000000 0.000000
9.30336 4.74375 1.58084 -355.808444 0.000000 0.000000
1.08696 3.16250 1.58084 -355.808444 0.000000 0.000000
3.82576 4.74375 1.58084 -355.808444 -0.000000 0.000000
6.56456 3.16250 1.58084 -355.808444 -0.000000 0.000000
9.30336 7.90625 1.58084 -355.808444 -0.000000 0.000000
1.08696 6.32500 1.58084 -355.808444 -0.000000 0.000000
3.82576 7.90625 1.58084 -355.808444 -0.000000 0.000000
6.56456 6.32500 1.58084 -355.808444 0.000000 0.000000
9.30336 11.06875 1.58084 -355.808444 0.000000 0.000000
1.08696 9.48750 1.58084 -355.808444 -0.000000 0.000000
3.82576 11.06875 1.58084 -355.808444 -0.000000 0.000000
6.56456 9.48750 1.58084 -355.808444 0.000000 0.000000
-----------------------------------------------------------------------------------
total drift: -20548.591130 0.000000 -0.000046
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -28036.4525150720 eV
energy without entropy= -28036.4412152602 energy(sigma->0) = -28036.44686517
d Force = 0.5234413E+02[ 0.104E+03, 0.303E+00] d Energy = 0.2658911E+05-0.265E+05
d Force =-0.3623610E+03[-0.364E+03,-0.361E+03] d Ewald =-0.3623611E+03 0.275E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 7 -------------------------------------------
--------------------------------------- Iteration 7( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5120
total energy-change (2. order) :-0.1569769E+05 (-0.4771073E+05)
number of electron 416.0000000 magnetization
augmentation part 27.3684857 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 149,
dipolmoment 174.142578 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8125.437472
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1654.808891 eV
added-field ion interaction 4318.342959 eV (added to PSCEN)
free energy = -0.194102191499E+05 energy without entropy= -0.194101952492E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4656
total energy-change (2. order) : 0.2424669E+05 (-0.1608322E+04)
number of electron 416.0000001 magnetization
augmentation part 46.8846311 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 103,
dipolmoment 96.954081 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8004.540621
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -512.944172 eV
added-field ion interaction 1252.214466 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0677
0.0677
free energy = 0.483646726963E+04 energy without entropy= 0.483647551677E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4683
total energy-change (2. order) : 0.2860521E+04 (-0.7207878E+03)
number of electron 416.0000001 magnetization
augmentation part 45.4811520 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 80,
dipolmoment 88.848679 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8342.153299
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -430.764458 eV
added-field ion interaction 1046.005237 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3576
1.3576 1.3576
free energy = 0.769698863345E+04 energy without entropy= 0.769698863354E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4632
total energy-change (2. order) :-0.2083448E+05 (-0.9724992E+03)
number of electron 416.0000001 magnetization
augmentation part 32.8093303 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 70,
dipolmoment -253.669139 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8314.151165
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -3511.342386 eV
added-field ion interaction 4574.397081 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3160
1.9224 1.0129 1.0129
free energy = -0.131374961017E+05 energy without entropy= -0.131374816893E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4709
total energy-change (2. order) : 0.1476897E+05 (-0.7715210E+03)
number of electron 416.0000000 magnetization
augmentation part 24.9607002 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 107,
dipolmoment 185.325922 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8106.801282
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1874.175468 eV
added-field ion interaction 4589.947907 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0358
1.8766 0.9878 0.9878 0.2908
free energy = 0.163147576227E+04 energy without entropy= 0.163150106937E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4735
total energy-change (2. order) : 0.1308601E+04 (-0.4361083E+03)
number of electron 416.0000000 magnetization
augmentation part 26.8698577 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 105,
dipolmoment 146.887455 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8046.080433
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1177.354704 eV
added-field ion interaction 2765.023927 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8755
1.3442 1.3442 0.9917 0.3487 0.3487
free energy = 0.294007632353E+04 energy without entropy= 0.294008491094E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4746
total energy-change (2. order) : 0.5114199E+03 (-0.6075037E+03)
number of electron 416.0000000 magnetization
augmentation part 31.6163819 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 103,
dipolmoment 112.407433 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8004.277299
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -689.489999 eV
added-field ion interaction 1444.532264 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8811
1.2373 1.2373 0.9323 0.6130 0.6334 0.6334
free energy = 0.345149621125E+04 energy without entropy= 0.345150383011E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4549
total energy-change (2. order) :-0.6191800E+04 (-0.4938634E+03)
number of electron 416.0000000 magnetization
augmentation part 26.6469210 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 123,
dipolmoment 104.183158 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8341.993485
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -592.288016 eV
added-field ion interaction 1538.655909 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9260
1.4249 1.4249 0.7615 0.9689 0.6499 0.6258 0.6258
free energy = -0.274030386733E+04 energy without entropy= -0.274029239680E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4600
total energy-change (2. order) : 0.1146391E+05 (-0.7278412E+03)
number of electron 416.0000000 magnetization
augmentation part 35.9923254 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 113,
dipolmoment -219.582270 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8292.502100
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -2631.070287 eV
added-field ion interaction 3311.503775 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0302
2.7194 1.0803 1.4222 0.7590 0.7590 0.6629 0.6629 0.1761
free energy = 0.872360256366E+04 energy without entropy= 0.872361105186E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4717
total energy-change (2. order) :-0.1067150E+05 (-0.4590580E+03)
number of electron 416.0000000 magnetization
augmentation part 36.2032448 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 87,
dipolmoment -267.720157 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8343.915890
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -3911.110186 eV
added-field ion interaction 9221.047323 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8286
1.6883 1.6883 0.9160 0.6452 0.6452 0.7030 0.7030 0.3692 0.0989
free energy = -0.194789479230E+04 energy without entropy= -0.194788852353E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4688
total energy-change (2. order) : 0.1068160E+05 (-0.2361449E+03)
number of electron 416.0000000 magnetization
augmentation part 32.3666594 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 115,
dipolmoment -163.588353 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8269.121275
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1460.301955 eV
added-field ion interaction 1505.864294 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7883
1.7595 1.7595 0.8413 0.6799 0.6799 0.6656 0.6656 0.3597 0.3597 0.1121
free energy = 0.873370841346E+04 energy without entropy= 0.873371840022E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4710
total energy-change (2. order) :-0.1059341E+05 (-0.4332222E+03)
number of electron 416.0000000 magnetization
augmentation part 33.0110643 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 87,
dipolmoment -257.130827 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8333.337588
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -3607.831122 eV
added-field ion interaction 8851.257710 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9186
2.2106 2.2106 0.7378 0.5966 0.5966 0.8511 0.8511 0.6978 0.6199 0.6199
0.1126
free energy = -0.185970289996E+04 energy without entropy= -0.185969259554E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4562
total energy-change (2. order) :-0.3401126E+04 (-0.3389836E+03)
number of electron 416.0000000 magnetization
augmentation part 25.3880820 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 73,
dipolmoment -159.820470 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8283.755253
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1393.807248 eV
added-field ion interaction 1470.385222 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8978
2.4481 2.4481 0.7430 0.8486 0.8486 0.6017 0.6017 0.6959 0.6144 0.6144
0.1963 0.1125
free energy = -0.526082929182E+04 energy without entropy= -0.526082069165E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4689
total energy-change (2. order) : 0.3618297E+04 (-0.2378659E+03)
number of electron 416.0000000 magnetization
augmentation part 33.2416118 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 87,
dipolmoment -251.397659 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8316.610125
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -3448.739301 eV
added-field ion interaction 8651.049975 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8963
2.8275 1.7058 0.7611 1.0370 1.0370 0.6727 0.6727 0.6632 0.6632 0.6529
0.6529 0.1924 0.1130
free energy = -0.164253235817E+04 energy without entropy= -0.164250898593E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4380
total energy-change (2. order) : 0.6059021E+04 (-0.5346034E+03)
number of electron 416.0000000 magnetization
augmentation part 35.0804000 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 95,
dipolmoment -22.002036 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8006.208362
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -26.415794 eV
added-field ion interaction 206.066648 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8482
3.0717 1.3639 1.1081 1.1081 0.7689 0.6786 0.6786 0.6551 0.6551 0.6286
0.6286 0.2764 0.1131 0.1397
free energy = 0.441648826002E+04 energy without entropy= 0.441651326447E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4462
total energy-change (2. order) :-0.4534874E+03 (-0.4570108E+03)
number of electron 416.0000000 magnetization
augmentation part 31.3347744 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 99,
dipolmoment 45.412856 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7956.759270
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -112.537055 eV
added-field ion interaction 29.621159 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7917
3.0592 0.7692 1.1129 1.1129 1.3633 0.6780 0.6780 0.6549 0.6549 0.6307
0.6307 0.2668 0.1136 0.1199 0.0311
free energy = 0.396300088237E+04 energy without entropy= 0.396300928472E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4697
total energy-change (2. order) : 0.3448227E+04 (-0.2064223E+03)
number of electron 416.0000000 magnetization
augmentation part 32.7049445 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 80,
dipolmoment 89.275000 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8321.276636
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -434.908230 eV
added-field ion interaction 1050.825409 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7512
2.9548 1.3991 1.1666 1.1666 0.7689 0.6693 0.6693 0.6497 0.6497 0.6507
0.6507 0.2700 0.1128 0.1064 0.1064 0.0287
free energy = 0.741122752026E+04 energy without entropy= 0.741125300741E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4512
total energy-change (2. order) :-0.4382322E+04 (-0.2620530E+03)
number of electron 416.0000000 magnetization
augmentation part 33.7391542 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 91,
dipolmoment -118.226259 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8154.147623
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -762.721179 eV
added-field ion interaction 2644.003311 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7114
2.7543 1.2231 1.2231 1.3996 0.7691 0.6477 0.6477 0.6301 0.6301 0.6392
0.6392 0.3463 0.1654 0.1129 0.1094 0.1094 0.0474
free energy = 0.302890571900E+04 energy without entropy= 0.302891887150E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4486
total energy-change (2. order) :-0.1912756E+04 (-0.3263430E+03)
number of electron 416.0000000 magnetization
augmentation part 28.2748482 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 76,
dipolmoment -62.070198 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8286.223602
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -210.234592 eV
added-field ion interaction 31.249868 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6762
2.6206 1.2653 1.2653 1.3909 0.7693 0.6412 0.6412 0.6405 0.6405 0.6249
0.6249 0.3819 0.1581 0.1131 0.1340 0.1340 0.0528 0.0731
free energy = 0.111614923387E+04 energy without entropy= 0.111616591010E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4647
total energy-change (2. order) :-0.2114990E+03 (-0.2625164E+03)
number of electron 416.0000000 magnetization
augmentation part 32.8246478 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 89,
dipolmoment -182.481456 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8237.636417
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1817.085591 eV
added-field ion interaction 5185.704154 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6483
2.4925 1.5443 1.1376 1.1376 0.7638 0.6563 0.6563 0.6567 0.6567 0.6478
0.6478 0.2827 0.1946 0.2134 0.2134 0.1121 0.1239 0.1239 0.0561
free energy = 0.904650211365E+03 energy without entropy= 0.904652507501E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4494
total energy-change (2. order) :-0.2066757E+04 (-0.2076031E+03)
number of electron 416.0000000 magnetization
augmentation part 27.4207835 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 75,
dipolmoment -96.916315 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8284.600740
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -512.544637 eV
added-field ion interaction 325.952367 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6213
2.3441 1.6268 1.1414 1.1414 0.7633 0.6519 0.6519 0.6557 0.6557 0.6512
0.6512 0.2736 0.2969 0.2046 0.2046 0.1443 0.1130 0.0992 0.0992 0.0558
free energy = -0.116210717553E+04 energy without entropy= -0.116210090474E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4703
total energy-change (2. order) : 0.1963277E+05 (-0.6316358E+03)
number of electron 416.0000000 magnetization
augmentation part 22.2580672 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 68,
dipolmoment 220.443823 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8232.323961
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -2651.757321 eV
added-field ion interaction 7433.183238 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6044
2.6062 1.5425 1.1303 1.1303 0.7640 0.6541 0.6541 0.6570 0.6570 0.6469
0.6469 0.3249 0.2892 0.1984 0.1984 0.0557 0.1422 0.1134 0.0944 0.0930
0.0930
free energy = 0.184706629037E+05 energy without entropy= 0.184706740262E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4681
total energy-change (2. order) :-0.3694819E+04 (-0.2783922E+03)
number of electron 415.9999999 magnetization
augmentation part 21.8114213 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 64,
dipolmoment 141.326029 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8061.990803
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1089.888880 eV
added-field ion interaction 3092.112899 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5867
2.3823 1.6361 1.1304 1.1304 0.7640 0.6565 0.6565 0.6745 0.6745 0.6226
0.6226 0.4266 0.3468 0.1966 0.1966 0.1653 0.1202 0.1202 0.1128 0.1079
0.1079 0.0557
free energy = 0.147758443444E+05 energy without entropy= 0.147758543312E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4703
total energy-change (2. order) :-0.1683405E+04 (-0.1302855E+03)
number of electron 416.0000000 magnetization
augmentation part 26.7312770 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 62,
dipolmoment 113.961876 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8010.497727
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -708.691274 eV
added-field ion interaction 1812.098250 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5759
2.3500 1.6369 1.1390 1.1390 0.7598 0.6555 0.6555 0.5474 0.6817 0.6817
0.6160 0.6160 0.3493 0.2172 0.2172 0.1409 0.1409 0.1502 0.1502 0.1126
0.1160 0.1160 0.0557
free energy = 0.130924393462E+05 energy without entropy= 0.130924518839E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4710
total energy-change (2. order) :-0.9991258E+03 (-0.1093716E+03)
number of electron 416.0000000 magnetization
augmentation part 29.0488746 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 61,
dipolmoment 99.880961 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7992.603517
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -544.381473 eV
added-field ion interaction 1288.639645 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5703
2.3178 1.5990 1.1485 1.1485 0.7323 0.7323 0.6475 0.6475 0.6793 0.6793
0.6109 0.6109 0.4067 0.2373 0.2373 0.1917 0.1917 0.1832 0.1446 0.1446
0.1127 0.1135 0.1135 0.0557
free energy = 0.120933135809E+05 energy without entropy= 0.120933199416E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4706
total energy-change (2. order) :-0.2999616E+04 (-0.1369370E+03)
number of electron 415.9999999 magnetization
augmentation part 21.3826488 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 82,
dipolmoment 165.037663 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8362.158705
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1486.291660 eV
added-field ion interaction 2906.280814 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5496
2.2888 1.6207 1.1448 1.1448 0.7462 0.7462 0.6477 0.6477 0.6781 0.6781
0.6074 0.6074 0.4140 0.2394 0.2394 0.1926 0.1926 0.1817 0.0557 0.1383
0.1383 0.1127 0.1126 0.1126 0.0519
free energy = 0.909369783930E+04 energy without entropy= 0.909370760611E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4545
total energy-change (2. order) :-0.5953403E+04 (-0.4809852E+03)
number of electron 416.0000000 magnetization
augmentation part 32.9477766 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 92,
dipolmoment -94.139118 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8108.134087
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -483.590948 eV
added-field ion interaction 1820.248831 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5435
2.3307 1.5542 1.1783 1.1783 0.7086 0.6926 0.6359 0.6359 0.6936 0.6936
0.6404 0.6404 0.4013 0.2490 0.2490 0.2325 0.2172 0.2172 0.1894 0.0557
0.1394 0.1394 0.1126 0.1126 0.1126 0.1198
free energy = 0.314029477412E+04 energy without entropy= 0.314032778245E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4423
total energy-change (2. order) : 0.4597677E+03 (-0.3536004E+03)
number of electron 416.0000000 magnetization
augmentation part 30.6009187 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 97,
dipolmoment 11.600359 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7970.616782
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -7.343122 eV
added-field ion interaction -81.170949 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5199
2.0676 1.7096 1.1725 1.1725 0.7460 0.6328 0.6328 0.6889 0.6889 0.6439
0.6439 0.4963 0.3760 0.3943 0.2477 0.2477 0.2168 0.2168 0.1889 0.0557
0.1361 0.1361 0.1127 0.1103 0.1103 0.0959 0.0959
free energy = 0.360006250297E+04 energy without entropy= 0.360007584761E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4606
total energy-change (2. order) : 0.4947901E+03 (-0.1380382E+03)
number of electron 416.0000000 magnetization
augmentation part 30.5822723 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 78,
dipolmoment 10.909833 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8297.279969
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -6.494925 eV
added-field ion interaction 78.497594 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5178
2.5059 1.5656 1.1625 1.1625 0.7279 0.6477 0.6320 0.6320 0.6841 0.6841
0.6558 0.6558 0.3272 0.2514 0.2514 0.2447 0.2368 0.2368 0.1391 0.1391
0.1788 0.1525 0.1525 0.1127 0.1140 0.1140 0.0746 0.0557
free energy = 0.409485259506E+04 energy without entropy= 0.409486532777E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4752
total energy-change (2. order) : 0.1433456E+05 (-0.3530768E+03)
number of electron 415.9999999 magnetization
augmentation part 22.3234519 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 69,
dipolmoment 249.475372 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8282.737741
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -3396.200069 eV
added-field ion interaction 9145.484320 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5043
2.5272 1.6207 1.1413 1.1413 0.7453 0.5666 0.6327 0.6327 0.6878 0.6878
0.6513 0.6513 0.2508 0.2508 0.3183 0.2220 0.2431 0.2431 0.1385 0.1915
0.0557 0.1419 0.1419 0.1565 0.1565 0.1127 0.1139 0.1139 0.0875
free energy = 0.184294172998E+05 energy without entropy= 0.184294206922E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4708
total energy-change (2. order) :-0.3311580E+04 (-0.1703151E+03)
number of electron 415.9999999 magnetization
augmentation part 19.3652628 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 65,
dipolmoment 162.635482 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8101.557650
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1443.339540 eV
added-field ion interaction 4038.875209 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4878
2.5345 1.6043 1.1441 1.1441 0.7468 0.6328 0.6328 0.6879 0.6879 0.6518
0.6518 0.5486 0.2557 0.2504 0.2504 0.3172 0.2418 0.2418 0.1138 0.1914
0.1421 0.1421 0.1567 0.1567 0.1127 0.1139 0.1139 0.0557 0.0198 0.0904
free energy = 0.151178369987E+05 energy without entropy= 0.151178509345E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4743
total energy-change (2. order) :-0.6456735E+04 (-0.3796042E+03)
number of electron 415.9999999 magnetization
augmentation part 18.1598198 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 84,
dipolmoment 244.680186 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8408.812357
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -3266.897522 eV
added-field ion interaction 5748.690894 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4864
2.5662 1.6121 1.1384 1.1384 0.7194 0.7194 0.6329 0.6329 0.6781 0.6781
0.6334 0.6334 0.4310 0.2576 0.2576 0.2166 0.2166 0.1764 0.1764 0.1652
0.1652 0.0557 0.1849 0.1493 0.1493 0.1305 0.1305 0.1127 0.1141 0.1141
0.0912
free energy = 0.866110163357E+04 energy without entropy= 0.866110751398E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4615
total energy-change (2. order) :-0.1753878E+05 (-0.5361911E+03)
number of electron 416.0000000 magnetization
augmentation part 23.8056197 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 72,
dipolmoment -192.830612 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8295.854074
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -2029.036549 eV
added-field ion interaction 2341.215052 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4726
2.6635 1.5170 1.1393 1.1393 0.7185 0.6855 0.6338 0.6338 0.6790 0.6790
0.6322 0.6322 0.4444 0.2548 0.2548 0.2233 0.2233 0.1751 0.1751 0.1866
0.1649 0.1649 0.0662 0.0557 0.1528 0.1528 0.1127 0.1141 0.1141 0.1231
0.1231 0.0903
free energy = -0.887768043295E+04 energy without entropy= -0.887766639870E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4645
total energy-change (2. order) : 0.2504351E+05 (-0.3501864E+03)
number of electron 415.9999999 magnetization
augmentation part 19.7620840 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 66,
dipolmoment 182.673959 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8140.693224
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1820.921367 eV
added-field ion interaction 5077.175323 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4622
2.6166 1.5295 1.1423 1.1423 0.7406 0.6028 0.6339 0.6339 0.6750 0.6750
0.6378 0.6378 0.4430 0.2814 0.2589 0.2589 0.2335 0.2335 0.1411 0.1411
0.1848 0.1683 0.1683 0.0557 0.1541 0.1541 0.1127 0.1141 0.1141 0.1222
0.1222 0.0361 0.0885
free energy = 0.161658320394E+05 energy without entropy= 0.161658420262E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4697
total energy-change (2. order) :-0.2653593E+04 (-0.1562112E+03)
number of electron 415.9999999 magnetization
augmentation part 22.5228531 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 63,
dipolmoment 129.794249 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8039.103574
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -919.282108 eV
added-field ion interaction 2451.093411 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4778
2.5502 1.7429 1.1508 1.1508 0.7847 0.7847 0.6259 0.6259 0.6744 0.6744
0.6565 0.6565 0.3641 0.3641 0.4079 0.2911 0.2911 0.2471 0.2471 0.1476
0.1476 0.1911 0.1911 0.0557 0.1543 0.1543 0.1704 0.1128 0.1128 0.1128
0.1151 0.1151 0.0871 0.0871
free energy = 0.135122388460E+05 energy without entropy= 0.135122451147E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4720
total energy-change (2. order) :-0.1083803E+04 (-0.5143304E+02)
number of electron 415.9999999 magnetization
augmentation part 25.1376992 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 62,
dipolmoment 112.157858 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8014.803317
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -686.431682 eV
added-field ion interaction 1784.306579 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5037
2.8634 1.5121 1.0589 1.1743 1.1743 0.7847 0.7207 0.7207 0.6217 0.6217
0.6114 0.6114 0.5461 0.5461 0.4919 0.2852 0.2852 0.3169 0.3169 0.3429
0.1475 0.1475 0.2182 0.2182 0.0557 0.1516 0.1516 0.1598 0.1598 0.1136
0.1136 0.1127 0.0839 0.0839 0.1038
free energy = 0.124284355924E+05 energy without entropy= 0.124284530807E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4674
total energy-change (2. order) :-0.1063343E+04 (-0.5032295E+02)
number of electron 415.9999999 magnetization
augmentation part 27.1039190 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 61,
dipolmoment 95.599677 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7995.475474
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -498.713083 eV
added-field ion interaction 1235.358835 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5281
2.9343 1.2218 1.3564 1.3564 1.1873 0.7811 0.8052 0.8052 0.7263 0.7263
0.7263 0.7263 0.6518 0.6518 0.3606 0.3606 0.2853 0.2853 0.3742 0.3262
0.3262 0.1475 0.1475 0.2253 0.2253 0.0557 0.1516 0.1516 0.1595 0.1595
0.1136 0.1136 0.1127 0.0840 0.0840 0.1040
free energy = 0.113650926094E+05 energy without entropy= 0.113650926094E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4637
total energy-change (2. order) :-0.3664740E+04 (-0.1158531E+03)
number of electron 415.9999999 magnetization
augmentation part 23.0948629 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 81,
dipolmoment 126.905557 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8340.918055
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -878.818496 eV
added-field ion interaction 1862.832371 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5275
3.0958 1.2698 1.4223 1.4223 1.1491 0.7805 0.7835 0.7835 0.7753 0.7753
0.7018 0.7018 0.6472 0.6472 0.4069 0.3635 0.3635 0.2854 0.2854 0.3087
0.3087 0.1475 0.1475 0.2262 0.2262 0.0557 0.2040 0.1516 0.1516 0.1587
0.1587 0.1127 0.1136 0.1136 0.0840 0.0840 0.1040
free energy = 0.770035261555E+04 energy without entropy= 0.770036636454E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4691
total energy-change (2. order) :-0.2160861E+05 (-0.6265252E+03)
number of electron 416.0000000 magnetization
augmentation part 23.8694446 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 70,
dipolmoment -242.969275 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8321.270804
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -3221.370118 eV
added-field ion interaction 4378.618332 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5249
3.2804 1.3190 1.3330 1.3330 1.0054 0.7801 0.8599 0.8599 0.8157 0.8157
0.6886 0.6886 0.5886 0.5886 0.4356 0.3661 0.3661 0.2854 0.2854 0.3175
0.3175 0.2918 0.2918 0.2245 0.2245 0.1475 0.1475 0.0557 0.1516 0.1516
0.1596 0.1596 0.1136 0.1136 0.1127 0.0840 0.0840 0.1040
free energy = -0.139082570279E+05 energy without entropy= -0.139082450729E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4648
total energy-change (2. order) : 0.2920131E+05 (-0.2837701E+03)
number of electron 415.9999999 magnetization
augmentation part 18.7991624 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 65,
dipolmoment 166.997141 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8113.770936
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1521.794399 eV
added-field ion interaction 4144.804899 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5200
3.1463 1.3536 1.3048 1.3048 1.0049 1.0049 0.7799 0.9852 0.6653 0.6653
0.7210 0.7210 0.5937 0.5847 0.5847 0.3842 0.3842 0.2854 0.2854 0.3336
0.3336 0.3482 0.3482 0.2247 0.2247 0.1475 0.1475 0.0557 0.1516 0.1516
0.1595 0.1595 0.1136 0.1136 0.0840 0.0840 0.1127 0.1219 0.1040
free energy = 0.152930486797E+05 energy without entropy= 0.152930649734E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4689
total energy-change (2. order) :-0.2786592E+04 (-0.6628175E+02)
number of electron 415.9999999 magnetization
augmentation part 20.9150070 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 62,
dipolmoment 113.671389 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8021.854792
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -705.082997 eV
added-field ion interaction 1807.623177 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5106
3.1609 1.3406 1.3106 1.3106 0.7800 0.9661 0.9661 0.9914 0.6694 0.6694
0.7285 0.7285 0.6006 0.6006 0.5993 0.3801 0.3801 0.2854 0.2854 0.3298
0.3298 0.3392 0.3392 0.1501 0.1475 0.1475 0.2249 0.2249 0.0557 0.1516
0.1516 0.1595 0.1595 0.1486 0.1136 0.1136 0.1127 0.0840 0.0840 0.1040
free energy = 0.125064563611E+05 energy without entropy= 0.125064610716E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4725
total energy-change (2. order) :-0.8312296E+03 (-0.1809823E+02)
number of electron 415.9999999 magnetization
augmentation part 22.6003972 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 61,
dipolmoment 100.926441 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8000.808197
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -555.837476 eV
added-field ion interaction 1301.650693 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5631
2.9866 1.6984 1.6984 1.3618 1.3618 1.3220 0.7794 0.8752 0.8752 0.7738
0.7738 0.6628 0.6628 0.6559 0.6559 0.5623 0.5623 0.3820 0.3820 0.2855
0.2855 0.3398 0.3398 0.1475 0.1475 0.2252 0.2252 0.2658 0.2512 0.2512
0.0557 0.1516 0.1516 0.1594 0.1594 0.1127 0.1136 0.1136 0.0840 0.0840
0.1040
free energy = 0.116752267961E+05 energy without entropy= 0.116752476793E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4719
total energy-change (2. order) :-0.1086742E+04 (-0.3177941E+02)
number of electron 415.9999999 magnetization
augmentation part 25.5490290 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 60,
dipolmoment 84.745275 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7982.786596
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -391.894258 eV
added-field ion interaction 838.546473 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5386
2.9787 1.3664 1.3664 1.4052 1.4052 1.4111 0.7792 0.7794 0.7794 0.7691
0.7691 0.6656 0.6656 0.6031 0.6031 0.6019 0.6019 0.3806 0.3806 0.2855
0.2855 0.3381 0.3381 0.2563 0.2980 0.1475 0.1475 0.2252 0.2252 0.2370
0.2370 0.0557 0.1516 0.1516 0.1594 0.1594 0.1127 0.1136 0.1136 0.0840
0.0840 0.1040
free energy = 0.105884849336E+05 energy without entropy= 0.105884949203E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4732
total energy-change (2. order) :-0.9688530E+01 (-0.8128451E+01)
number of electron 415.9999999 magnetization
augmentation part 25.4094675 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 60,
dipolmoment 84.734611 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7982.813019
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -391.795635 eV
added-field ion interaction 838.445328 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5221
2.9462 1.4603 1.3879 1.3879 1.2641 1.2641 0.7790 0.7834 0.7834 0.7869
0.7869 0.6663 0.6663 0.6090 0.6090 0.5697 0.5697 0.3805 0.3805 0.3071
0.2855 0.2855 0.3383 0.3383 0.3073 0.1475 0.1475 0.2252 0.2252 0.2330
0.2330 0.0557 0.1516 0.1516 0.0045 0.1594 0.1594 0.1127 0.1136 0.1136
0.0840 0.0840 0.1040
free energy = 0.105787964039E+05 energy without entropy= 0.105788086959E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4736
total energy-change (2. order) : 0.5123970E+01 (-0.1379136E+02)
number of electron 415.9999999 magnetization
augmentation part 25.4473103 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 60,
dipolmoment 85.022934 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7983.184498
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -394.466464 eV
added-field ion interaction 841.179977 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5120
2.9434 1.4545 1.3871 1.3871 1.2599 1.2599 0.7790 0.7796 0.7796 0.7945
0.7945 0.6665 0.6665 0.6079 0.6079 0.5653 0.5653 0.3803 0.3803 0.2840
0.2855 0.2855 0.3379 0.3379 0.2955 0.1475 0.1475 0.2252 0.2252 0.2392
0.2392 0.0557 0.1516 0.1516 0.0643 0.0643 0.1594 0.1594 0.1136 0.1136
0.0840 0.0840 0.1127 0.1040
free energy = 0.105839203736E+05 energy without entropy= 0.105839303604E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4722
total energy-change (2. order) : 0.1456469E+02 (-0.3424493E+01)
number of electron 415.9999999 magnetization
augmentation part 25.4951090 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 60,
dipolmoment 85.407806 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7983.616517
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -398.045795 eV
added-field ion interaction 844.830362 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5516
2.6695 2.0312 1.4150 1.4150 1.2516 1.2516 1.1785 1.1785 0.7946 0.7946
0.6029 0.6029 0.6247 0.6247 0.5523 0.5523 0.4292 0.4292 0.3831 0.3831
0.1679 0.1679 0.1157 0.2760 0.2760 0.2735 0.0606 0.1695 0.1695 0.0373
0.0373 0.1662 0.1662 0.1347 0.1347 0.1556 0.1212 0.1212 0.0746 0.0746
free energy = 0.105984850686E+05 energy without entropy= 0.105984968480E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4609
total energy-change (2. order) :-0.3062043E+04 (-0.1390213E+03)
number of electron 415.9999999 magnetization
augmentation part 20.4327046 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 81,
dipolmoment 121.073930 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8345.321846
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -799.906432 eV
added-field ion interaction 1779.633575 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5677
2.9833 1.9426 1.5207 1.5207 1.5227 1.1347 1.3518 1.3518 0.8990 0.8990
0.7128 0.6044 0.6044 0.4415 0.4415 0.4786 0.4786 0.4568 0.4568 0.2433
0.2961 0.2961 0.3145 0.3145 0.1120 0.2630 0.0758 0.1818 0.1818 0.0752
0.0752 0.1672 0.1672 0.1598 0.1555 0.0055 0.0053 0.1120 0.1120 0.0805
0.0805
free energy = 0.753644245082E+04 energy without entropy= 0.753645471184E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4608
total energy-change (2. order) :-0.5281343E+04 (-0.5814014E+03)
number of electron 415.9999999 magnetization
augmentation part 30.6034215 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 91,
dipolmoment -125.038102 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8147.253460
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -853.144617 eV
added-field ion interaction 2801.216954 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5520
2.7978 1.9774 1.4374 1.4374 1.5836 1.3266 1.3266 1.1053 0.8802 0.8802
0.6912 0.6297 0.6297 0.5126 0.5126 0.4367 0.4367 0.2489 0.3643 0.3643
0.3316 0.3316 0.3031 0.3031 0.1291 0.2818 0.2045 0.2045 0.1094 0.1094
0.0620 0.0449 0.0449 0.1673 0.1673 0.0969 0.0969 0.0403 0.1270 0.1270
0.1607 0.1607
free energy = 0.225509958263E+04 energy without entropy= 0.225510727057E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4601
total energy-change (2. order) : 0.5318919E+04 (-0.2806675E+03)
number of electron 415.9999999 magnetization
augmentation part 27.3046325 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 117,
dipolmoment -98.079546 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8260.024158
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -524.922033 eV
added-field ion interaction 330.018363 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5459
2.8312 1.9940 1.5190 1.5190 1.6026 1.3742 1.3742 1.0186 0.8463 0.8463
0.6510 0.5788 0.5788 0.5191 0.5191 0.4349 0.4349 0.2478 0.3550 0.3550
0.3693 0.3693 0.2336 0.2336 0.2862 0.2862 0.1242 0.2762 0.0694 0.1533
0.1533 0.0866 0.0866 0.0273 0.0273 0.1564 0.1564 0.1934 0.1582 0.1216
0.1216 0.0915 0.0915
free energy = 0.757401848224E+04 energy without entropy= 0.757402737012E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4705
total energy-change (2. order) :-0.1109805E+05 (-0.6042538E+03)
number of electron 415.9999999 magnetization
augmentation part 10.3611668 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 109,
dipolmoment 214.551205 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8190.956614
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -2511.885427 eV
added-field ion interaction 6591.735652 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5466
2.9103 2.0375 1.4970 1.4970 1.5868 1.2195 1.3801 1.3801 0.8430 0.8430
0.6692 0.6095 0.6095 0.4395 0.4395 0.3516 0.3516 0.4970 0.4970 0.2037
0.3107 0.3107 0.3810 0.3810 0.1507 0.2865 0.2865 0.2916 0.0637 0.0435
0.0435 0.1614 0.1614 0.1691 0.1691 0.1307 0.1307 0.0373 0.0373 0.1985
0.0375 0.1244 0.1244 0.1573
free energy = -0.352403601535E+04 energy without entropy= -0.352400603336E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4709
total energy-change (2. order) : 0.4283587E+04 (-0.1565343E+03)
number of electron 415.9999999 magnetization
augmentation part 9.9561271 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 105,
dipolmoment 135.343133 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8055.823704
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -999.563434 eV
added-field ion interaction 2553.003144 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5483
2.7678 2.5080 2.3514 1.5729 1.5729 0.9953 0.6343 0.7584 0.7584 0.7688
0.7688 0.6875 0.6875 0.3510 0.3510 0.2646 0.3538 0.3538 0.3561 0.3561
0.3561 0.3561 0.1152 0.1152 0.0810 0.0810 0.1838 0.1838 0.1377 0.1377
0.0302 0.1874 0.0064 0.0111 0.1583 0.1583 0.0875 0.0875 0.1195 0.1195
free energy = 0.759550767687E+03 energy without entropy= 0.759569325840E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4703
total energy-change (2. order) : 0.7078719E+04 (-0.6952523E+02)
number of electron 415.9999999 magnetization
augmentation part 17.5774354 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 82,
dipolmoment 156.752281 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8364.849329
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1340.805081 eV
added-field ion interaction 2763.546878 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5542
2.8036 2.5933 2.3249 2.0107 1.1426 1.1426 0.6235 0.7785 0.7785 0.6707
0.6707 0.8109 0.6459 0.6459 0.3340 0.3340 0.3705 0.3705 0.3391 0.3391
0.3405 0.3405 0.1923 0.1923 0.2039 0.2039 0.1267 0.0949 0.0710 0.1422
0.1422 0.1801 0.1552 0.1552 0.1165 0.1165 0.0890 0.0890 0.0180 0.0180
0.0067
free energy = 0.783826958868E+04 energy without entropy= 0.783828144593E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4727
total energy-change (2. order) :-0.2033513E+05 (-0.4742771E+03)
number of electron 416.0000000 magnetization
augmentation part 22.4781912 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 70,
dipolmoment -225.884713 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8307.597542
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -2784.271540 eV
added-field ion interaction 4066.016753 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5739
2.7972 2.6509 2.5412 2.3946 1.1559 1.1559 0.6582 0.8853 0.7763 0.7763
0.6538 0.6538 0.6081 0.6081 0.6379 0.3463 0.3463 0.3988 0.3988 0.1954
0.1954 0.3303 0.3303 0.3390 0.3390 0.1011 0.1011 0.2075 0.2075 0.0717
0.1450 0.1450 0.0130 0.0130 0.0107 0.1815 0.1550 0.1550 0.0876 0.0876
0.1232 0.1232
free energy = -0.124968640987E+05 energy without entropy= -0.124968483755E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4674
total energy-change (2. order) : 0.2724603E+05 (-0.3200869E+03)
number of electron 415.9999999 magnetization
augmentation part 18.1259156 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 64,
dipolmoment 159.242372 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8099.805128
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1383.742196 eV
added-field ion interaction 3474.200091 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5894
2.7835 2.7835 2.5588 2.3660 1.2035 1.2035 1.0813 1.0813 0.6623 0.7600
0.7600 0.7547 0.7547 0.5587 0.5587 0.3669 0.3669 0.3914 0.3914 0.3386
0.3386 0.3349 0.3349 0.3161 0.1542 0.1542 0.1323 0.1323 0.2067 0.2067
0.0646 0.1374 0.1374 0.0131 0.0131 0.0150 0.1847 0.0901 0.0901 0.1551
0.1551 0.1248 0.1248
free energy = 0.147491689002E+05 energy without entropy= 0.147491879783E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4688
total energy-change (2. order) :-0.7008488E+04 (-0.8482823E+02)
number of electron 415.9999999 magnetization
augmentation part 16.8456288 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 82,
dipolmoment 156.133653 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8369.836511
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1330.242897 eV
added-field ion interaction 2752.889645 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5995
2.8525 2.8525 2.5636 2.3243 1.0399 1.0399 1.1864 1.1864 1.0786 1.0786
0.6750 0.7162 0.7162 0.6302 0.6302 0.3780 0.3780 0.3730 0.3730 0.3851
0.3851 0.3558 0.3558 0.3075 0.3075 0.1415 0.1415 0.1234 0.1234 0.0686
0.1853 0.1853 0.1341 0.1341 0.0125 0.0125 0.0177 0.0906 0.0906 0.1472
0.1472 0.1536 0.1536 0.1457
free energy = 0.774068043645E+04 energy without entropy= 0.774068896557E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4667
total energy-change (2. order) :-0.5603714E+04 (-0.4109902E+03)
number of electron 415.9999999 magnetization
augmentation part 29.7185508 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 91,
dipolmoment -129.772903 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8132.538172
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -918.979768 eV
added-field ion interaction 2910.493596 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5862
2.7089 2.7089 2.6799 2.4423 1.3479 0.9836 0.9836 0.9068 0.9068 0.7475
0.7475 0.7634 0.2894 0.4475 0.4475 0.4536 0.4536 0.2580 0.2580 0.3770
0.1563 0.3505 0.1699 0.1699 0.1937 0.1937 0.1500 0.1500 0.2035 0.1652
0.1543 0.1543 0.0440 0.0440 0.0235 0.0082 0.0050 0.0690 0.0690 0.0604
free energy = 0.213696663453E+04 energy without entropy= 0.213697187832E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4498
total energy-change (2. order) : 0.1485641E+04 (-0.2961994E+03)
number of electron 415.9999999 magnetization
augmentation part 25.4155236 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 95,
dipolmoment -33.327493 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7990.015734
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -60.609850 eV
added-field ion interaction 333.341611 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5734
2.6525 2.6525 2.6812 2.4378 1.3648 0.8432 0.8432 0.7763 0.7763 0.8606
0.7986 0.7986 0.5433 0.5433 0.2880 0.4462 0.4462 0.2117 0.2117 0.3763
0.3763 0.3457 0.1556 0.1976 0.1976 0.2352 0.1749 0.1749 0.1448 0.1448
0.1765 0.1513 0.1513 0.0449 0.0449 0.0253 0.0079 0.0049 0.0735 0.0637
0.0637
free energy = 0.362260735130E+04 energy without entropy= 0.362261681929E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4584
total energy-change (2. order) : 0.2709767E+04 (-0.7203024E+02)
number of electron 415.9999999 magnetization
augmentation part 24.7909722 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 118,
dipolmoment -61.703867 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8257.858088
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -207.760352 eV
added-field ion interaction 31.053860 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5756
2.6791 2.6791 2.6804 2.4459 1.4621 0.8640 0.8640 0.8267 0.8267 0.8450
0.7181 0.7181 0.5837 0.5837 0.2891 0.4160 0.4160 0.4252 0.4252 0.2018
0.2018 0.3777 0.3777 0.2623 0.2623 0.2522 0.0587 0.0704 0.0704 0.1490
0.1490 0.1607 0.1607 0.0228 0.0100 0.0039 0.1512 0.1512 0.0651 0.0651
0.1174 0.0858
free energy = 0.633237454680E+04 energy without entropy= 0.633237839297E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4713
total energy-change (2. order) : 0.1634061E+05 (-0.9092305E+02)
number of electron 416.0000000 magnetization
augmentation part 30.1276765 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 130,
dipolmoment -224.577981 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8280.398667
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -2752.150988 eV
added-field ion interaction 7060.496634 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5797
2.7016 2.7016 2.6610 2.4397 1.5173 0.9778 0.9778 0.8424 0.8424 0.7858
0.7247 0.7247 0.5745 0.5745 0.5327 0.5327 0.2895 0.4095 0.4095 0.2018
0.2018 0.3993 0.3993 0.2082 0.2082 0.2535 0.2535 0.2508 0.0959 0.0601
0.0601 0.1714 0.1714 0.1296 0.1296 0.1404 0.1404 0.0246 0.0093 0.0156
0.0569 0.0569 0.0676
free energy = 0.226729807662E+05 energy without entropy= 0.226729807662E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4553
total energy-change (2. order) :-0.2833322E+05 (-0.1187688E+03)
number of electron 416.0000000 magnetization
augmentation part 30.1276765 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 73,
dipolmoment -146.577425 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8252.629686
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1172.389939 eV
added-field ion interaction 1345.686262 eV (added to PSCEN)
free energy = -0.566023763237E+04 energy without entropy= -0.566021907869E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 1.0818
(the norm of the test charge is 1.0000)
1-148.8446 2-106.1305 3-148.8446 4-106.1305 5 -63.4163
6-149.5906 7 -63.4163 8-149.5906 9-148.8446 10-106.1305
11-148.8446 12-106.1305 13 -63.4163 14-149.5906 15 -63.4163
16-149.5906 17-148.8446 18-106.1305 19-148.8446 20-106.1305
21 -63.4163 22-149.5906 23 -63.4163 24-149.5906 25-148.8446
26-106.1305 27-148.8446 28-106.1305 29 -63.4163 30-149.5906
31 -63.4163 32-149.5906 33 -65.8003 34-108.5145 35-151.2286
36 -24.3102 37 -65.8003 38-108.5145 39-151.2286 40 -24.3102
41 -65.8003 42-108.5145 43-151.2286 44 -24.3102 45 -65.8003
46-108.5145 47-151.2286 48 -24.3102
E-fermi : -4.5019 XC(G=0): -5.8806 alpha+bet : -3.9323
Fermi energy: -4.5019452882
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -130.4663 2.00000
2 -130.4597 2.00000
3 -130.4595 2.00000
4 -130.4533 2.00000
5 -103.6944 2.00000
6 -103.6865 2.00000
7 -103.6856 2.00000
8 -103.6780 2.00000
9 -103.6427 2.00000
10 -103.5540 2.00000
11 -103.5531 2.00000
12 -103.4653 2.00000
13 -102.4044 2.00000
14 -102.3948 2.00000
15 -102.3923 2.00000
16 -102.3819 2.00000
17 -87.7533 2.00000
18 -87.7467 2.00000
19 -87.7462 2.00000
20 -87.7400 2.00000
21 -70.7623 2.00000
22 -70.5681 2.00000
23 -70.5311 2.00000
24 -70.4472 2.00000
25 -70.0909 2.00000
26 -69.7673 2.00000
27 -69.7078 2.00000
28 -69.2729 2.00000
29 -68.1371 2.00000
30 -67.5289 2.00000
31 -67.1218 2.00000
32 -67.1423 2.00000
33 -67.3718 2.00000
34 -67.1842 2.00000
35 -66.7733 2.00000
36 -67.1860 2.00000
37 -67.1780 2.00000
38 -67.3085 2.00000
39 -67.4398 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
59.103 67.906 0.000 0.114 0.532 0.000 0.154 0.718
67.906 78.023 0.000 0.131 0.609 0.000 0.177 0.822
0.000 0.000 11.331 -0.000 0.000 15.303 -0.000 0.000
0.114 0.131 -0.000 11.321 0.003 -0.000 15.291 0.004
0.532 0.609 0.000 0.003 11.324 0.000 0.004 15.296
0.000 0.000 15.303 -0.000 0.000 20.689 -0.000 0.000
0.154 0.177 -0.000 15.291 0.004 -0.000 20.673 0.005
0.718 0.822 0.000 0.004 15.296 0.000 0.005 20.679
total augmentation occupancy for first ion, spin component: 1
77.926 -70.918 -0.000 1.586 -11.882 0.000 -0.911 9.607
-70.918 65.206 0.000 -1.401 10.764 0.000 0.822 -8.560
-0.000 -0.000 2.694 -0.000 0.000 -2.061 0.000 0.000
1.586 -1.401 0.000 4.969 0.065 0.000 -3.967 0.045
-11.882 10.764 0.000 0.065 11.819 0.000 0.014 -9.307
0.000 0.000 -2.061 -0.000 -0.000 1.893 0.000 -0.000
-0.911 0.822 -0.000 -3.967 0.014 -0.000 3.570 -0.096
9.607 -8.560 0.000 0.045 -9.307 -0.000 -0.096 7.796
------------------------ 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. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
Edisp (eV) -12.98925
E6 (eV) : -7.3670
E8 (eV) : -5.6222
% E8 : 43.28
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 456.05471 456.05471 456.05471
Ewald 81595.29789 80782.93604************ -0.00000 -0.00000 -0.00000
Hartree 60844.63918 60456.26040-58210.99032 -0.00000 -0.00000 -0.00000
E(xc) -1604.71452 -1603.85278 -1603.57634 0.00000 -0.00000 0.00000
Local ************************147827.71824 -0.00000 0.00000 0.00000
n-local 1920.49038 1832.21097 1744.79451 4.87470 0.27773 -1.09437
augment -39.55770 179.21746 171.14480 -0.00000 0.00000 0.00001
Kinetic 8915.17711 6822.48951 7023.08085 -10.14856 3.63609 -2.71807
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -12.87822 -12.81151 -6.49946 -0.00000 0.00000 -0.00000
-------------------------------------------------------------------------------------
Total 4498.20782 3104.16044 -4262.98183 0.00000 0.00000 0.00000
in kB 2713.97114 1872.87965 -2572.04873 0.00000 0.00000 0.00000
external pressure = 671.60 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 520.00
volume of cell : 2655.49
direct lattice vectors reciprocal lattice vectors
10.955200000 0.000000000 0.000000000 0.091280853 0.000000000 0.000000000
0.000000000 12.650000000 0.000000000 0.000000000 0.079051383 0.000000000
0.000000000 0.000000000 19.161700000 0.000000000 0.000000000 0.052187436
length of vectors
10.955200000 12.650000000 19.161700000 0.091280853 0.079051383 0.052187436
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.861E+02 -.239E-12 0.691E+03 -.142E+02 -.142E-13 -.860E+03 0.324E+02 0.191E-16 -.466E+01 0.610E+01 0.120E-10 0.162E+03
-.861E+02 0.163E-13 0.691E+03 -.142E+02 0.266E-13 -.860E+03 0.324E+02 0.347E-17 -.466E+01 0.610E+01 0.129E-10 0.162E+03
-.861E+02 0.180E-12 -.691E+03 -.142E+02 0.409E-13 0.860E+03 0.324E+02 0.802E-17 0.466E+01 0.609E+01 0.133E-10 -.162E+03
-.861E+02 0.927E-14 -.691E+03 -.142E+02 -.888E-14 0.860E+03 0.324E+02 0.173E-17 0.466E+01 0.609E+01 0.133E-10 -.162E+03
-.861E+02 -.421E-12 0.691E+03 -.142E+02 -.355E-14 -.860E+03 0.324E+02 0.694E-17 -.466E+01 0.610E+01 0.132E-10 0.162E+03
-.861E+02 0.282E-13 0.691E+03 -.142E+02 -.142E-13 -.860E+03 0.324E+02 -.661E-17 -.466E+01 0.610E+01 0.125E-10 0.162E+03
-.861E+02 0.205E-12 -.691E+03 -.142E+02 0.284E-13 0.860E+03 0.324E+02 -.208E-16 0.466E+01 0.609E+01 0.120E-10 -.162E+03
-.861E+02 0.144E-12 -.691E+03 -.142E+02 -.355E-13 0.860E+03 0.324E+02 0.130E-17 0.466E+01 0.609E+01 0.119E-10 -.162E+03
-.861E+02 -.106E-12 0.691E+03 -.142E+02 -.302E-13 -.860E+03 0.324E+02 0.282E-17 -.466E+01 0.610E+01 0.122E-10 0.162E+03
-.861E+02 -.338E-12 0.691E+03 -.142E+02 0.118E-13 -.860E+03 0.324E+02 -.279E-16 -.466E+01 0.610E+01 0.130E-10 0.162E+03
-.861E+02 0.157E-13 -.691E+03 -.142E+02 -.711E-14 0.860E+03 0.324E+02 -.824E-17 0.466E+01 0.609E+01 0.146E-10 -.162E+03
-.861E+02 0.351E-12 -.691E+03 -.142E+02 0.266E-13 0.860E+03 0.324E+02 -.243E-16 0.466E+01 0.609E+01 0.128E-10 -.162E+03
-.861E+02 0.418E-12 0.691E+03 -.142E+02 0.107E-13 -.860E+03 0.324E+02 0.208E-16 -.466E+01 0.610E+01 0.125E-10 0.162E+03
-.861E+02 -.104E-11 0.691E+03 -.142E+02 0.153E-13 -.860E+03 0.324E+02 0.104E-16 -.466E+01 0.610E+01 0.125E-10 0.162E+03
-.861E+02 0.654E-12 -.691E+03 -.142E+02 -.533E-13 0.860E+03 0.324E+02 0.104E-16 0.466E+01 0.609E+01 0.136E-10 -.162E+03
-.861E+02 -.481E-12 -.691E+03 -.142E+02 0.646E-13 0.860E+03 0.324E+02 0.157E-16 0.466E+01 0.609E+01 0.141E-10 -.162E+03
-.861E+02 -.169E-12 0.691E+03 -.142E+02 -.142E-13 -.860E+03 0.324E+02 0.266E-17 -.466E+01 0.610E+01 0.126E-10 0.162E+03
-.861E+02 0.131E-12 0.691E+03 -.142E+02 0.391E-13 -.860E+03 0.324E+02 0.173E-16 -.466E+01 0.610E+01 0.116E-10 0.162E+03
-.861E+02 -.210E-12 -.691E+03 -.142E+02 -.355E-14 0.860E+03 0.324E+02 0.358E-17 0.466E+01 0.609E+01 0.121E-10 -.162E+03
-.861E+02 -.186E-12 -.691E+03 -.142E+02 -.124E-13 0.860E+03 0.324E+02 0.000E+00 0.466E+01 0.609E+01 0.127E-10 -.162E+03
-.861E+02 -.315E-12 0.691E+03 -.142E+02 0.142E-13 -.860E+03 0.324E+02 0.694E-17 -.466E+01 0.610E+01 0.120E-10 0.162E+03
-.861E+02 -.321E-13 0.691E+03 -.142E+02 0.142E-13 -.860E+03 0.324E+02 0.372E-17 -.466E+01 0.610E+01 0.123E-10 0.162E+03
-.861E+02 -.375E-12 -.691E+03 -.142E+02 0.142E-13 0.860E+03 0.324E+02 -.520E-17 0.466E+01 0.609E+01 0.135E-10 -.162E+03
-.861E+02 -.276E-13 -.691E+03 -.142E+02 0.426E-13 0.860E+03 0.324E+02 -.900E-18 0.466E+01 0.609E+01 0.141E-10 -.162E+03
-.861E+02 0.140E-12 0.691E+03 -.142E+02 0.355E-13 -.860E+03 0.324E+02 -.867E-18 -.466E+01 0.610E+01 0.134E-10 0.162E+03
-.861E+02 -.103E-12 0.691E+03 -.142E+02 0.284E-13 -.860E+03 0.324E+02 0.156E-16 -.466E+01 0.610E+01 0.127E-10 0.162E+03
-.861E+02 -.567E-13 -.691E+03 -.142E+02 0.000E+00 0.860E+03 0.324E+02 -.369E-17 0.466E+01 0.609E+01 0.122E-10 -.162E+03
-.861E+02 -.185E-12 -.691E+03 -.142E+02 0.178E-13 0.860E+03 0.324E+02 0.104E-16 0.466E+01 0.609E+01 0.132E-10 -.162E+03
-.861E+02 -.938E-12 0.691E+03 -.142E+02 0.213E-13 -.860E+03 0.324E+02 -.867E-18 -.466E+01 0.610E+01 0.126E-10 0.162E+03
-.861E+02 0.675E-12 0.691E+03 -.142E+02 -.141E-13 -.860E+03 0.324E+02 -.725E-17 -.466E+01 0.610E+01 0.130E-10 0.162E+03
-.861E+02 -.428E-12 -.691E+03 -.142E+02 0.142E-13 0.860E+03 0.324E+02 -.217E-17 0.466E+01 0.609E+01 0.130E-10 -.162E+03
-.861E+02 0.604E-12 -.691E+03 -.142E+02 0.213E-13 0.860E+03 0.324E+02 -.884E-17 0.466E+01 0.609E+01 0.120E-10 -.162E+03
-.165E+03 0.329E-11 0.191E-06 0.283E+02 0.355E-13 -.627E-10 0.392E+02 0.625E-16 0.164E-16 -.471E+02 0.108E-10 0.661E-04
-.165E+03 -.170E-12 0.191E-06 0.283E+02 0.853E-13 -.627E-10 0.392E+02 -.347E-17 0.139E-16 -.471E+02 0.117E-10 0.661E-04
-.165E+03 0.269E-11 0.191E-06 0.283E+02 -.355E-13 -.627E-10 0.392E+02 -.206E-17 -.156E-16 -.471E+02 0.105E-10 0.661E-04
-.165E+03 0.369E-12 0.191E-06 0.283E+02 0.568E-13 -.627E-10 0.392E+02 0.620E-16 -.217E-16 -.471E+02 0.890E-11 0.661E-04
-.165E+03 0.365E-11 0.191E-06 0.283E+02 -.711E-13 -.627E-10 0.392E+02 0.655E-16 0.486E-16 -.471E+02 0.118E-10 0.661E-04
-.165E+03 0.329E-12 0.191E-06 0.283E+02 0.701E-13 -.627E-10 0.392E+02 0.000E+00 0.104E-16 -.471E+02 0.106E-10 0.661E-04
-.165E+03 0.576E-12 0.191E-06 0.283E+02 -.128E-12 -.627E-10 0.392E+02 0.512E-16 -.280E-16 -.471E+02 0.130E-10 0.661E-04
-.165E+03 -.462E-12 0.191E-06 0.283E+02 -.306E-13 -.627E-10 0.392E+02 0.382E-16 -.802E-17 -.471E+02 0.131E-10 0.661E-04
-.165E+03 0.121E-11 0.191E-06 0.283E+02 -.853E-13 -.627E-10 0.392E+02 0.520E-16 0.278E-16 -.471E+02 0.948E-11 0.661E-04
-.165E+03 0.112E-11 0.191E-06 0.283E+02 -.711E-13 -.627E-10 0.392E+02 -.347E-17 0.139E-16 -.471E+02 0.972E-11 0.661E-04
-.165E+03 0.450E-11 0.191E-06 0.283E+02 -.853E-13 -.627E-10 0.392E+02 0.265E-16 -.607E-17 -.471E+02 0.111E-10 0.661E-04
-.165E+03 -.512E-11 0.191E-06 0.283E+02 0.000E+00 -.627E-10 0.392E+02 0.220E-16 -.520E-17 -.471E+02 0.102E-10 0.661E-04
-.165E+03 0.579E-12 0.191E-06 0.283E+02 -.568E-13 -.626E-10 0.392E+02 0.178E-16 0.165E-16 -.471E+02 0.129E-10 0.661E-04
-.165E+03 0.122E-11 0.191E-06 0.283E+02 0.515E-16 -.627E-10 0.392E+02 0.503E-16 0.694E-17 -.471E+02 0.120E-10 0.661E-04
-.165E+03 0.189E-12 0.191E-06 0.283E+02 -.568E-13 -.627E-10 0.392E+02 0.659E-16 0.564E-17 -.471E+02 0.958E-11 0.661E-04
-.165E+03 0.610E-12 0.191E-06 0.283E+02 -.569E-13 -.627E-10 0.392E+02 0.193E-16 -.867E-18 -.471E+02 0.106E-10 0.661E-04
-----------------------------------------------------------------------------------------------
-.540E+04 0.125E-10 0.148E-05 0.782E-13 -.153E-12 -.110E-11 0.166E+04 0.568E-15 0.452E-14 -.559E+03 0.585E-09 0.787E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.74480 1.58125 -0.74579 27.675829 0.000000 -11.669125
-0.99400 -0.00000 -0.74579 27.675829 0.000000 -11.669125
1.74480 1.58125 3.90747 27.675829 0.000000 11.669125
-0.99400 -0.00000 3.90747 27.675829 0.000000 11.669125
7.22240 1.58125 -0.74579 27.675829 -0.000000 -11.669125
4.48360 -0.00000 -0.74579 27.675829 -0.000000 -11.669125
7.22240 1.58125 3.90747 27.675829 -0.000000 11.669125
4.48360 -0.00000 3.90747 27.675829 0.000000 11.669125
1.74480 4.74375 -0.74579 27.675829 0.000000 -11.669125
-0.99400 3.16250 -0.74579 27.675829 -0.000000 -11.669125
1.74480 4.74375 3.90747 27.675829 0.000000 11.669125
-0.99400 3.16250 3.90747 27.675829 0.000000 11.669125
7.22240 4.74375 -0.74579 27.675829 -0.000000 -11.669125
4.48360 3.16250 -0.74579 27.675829 0.000000 -11.669125
7.22240 4.74375 3.90747 27.675829 -0.000000 11.669125
4.48360 3.16250 3.90747 27.675829 0.000000 11.669125
1.74480 7.90625 -0.74579 27.675829 -0.000000 -11.669125
-0.99400 6.32500 -0.74579 27.675829 -0.000000 -11.669125
1.74480 7.90625 3.90747 27.675829 -0.000000 11.669125
-0.99400 6.32500 3.90747 27.675829 -0.000000 11.669125
7.22240 7.90625 -0.74579 27.675829 0.000000 -11.669125
4.48360 6.32500 -0.74579 27.675829 0.000000 -11.669125
7.22240 7.90625 3.90747 27.675829 -0.000000 11.669125
4.48360 6.32500 3.90747 27.675829 -0.000000 11.669125
1.74480 11.06875 -0.74579 27.675829 -0.000000 -11.669125
-0.99400 9.48750 -0.74579 27.675829 -0.000000 -11.669125
1.74480 11.06875 3.90747 27.675829 -0.000000 11.669125
-0.99400 9.48750 3.90747 27.675829 -0.000000 11.669125
7.22240 11.06875 -0.74579 27.675829 -0.000000 -11.669125
4.48360 9.48750 -0.74579 27.675829 -0.000000 -11.669125
7.22240 11.06875 3.90747 27.675829 -0.000000 11.669125
4.48360 9.48750 3.90747 27.675829 0.000000 11.669125
8.19599 1.58125 1.58084 -55.351659 -0.000000 -0.000000
-0.02041 -0.00000 1.58084 -55.351659 -0.000000 -0.000000
2.71839 1.58125 1.58084 -55.351659 -0.000000 -0.000000
5.45719 0.00000 1.58084 -55.351659 0.000000 -0.000000
8.19599 4.74375 1.58084 -55.351659 -0.000000 -0.000000
-0.02041 3.16250 1.58084 -55.351659 0.000000 -0.000000
2.71839 4.74375 1.58084 -55.351659 -0.000000 -0.000000
5.45719 3.16250 1.58084 -55.351659 -0.000000 -0.000000
8.19599 7.90625 1.58084 -55.351659 0.000000 -0.000000
-0.02041 6.32500 1.58084 -55.351659 0.000000 -0.000000
2.71839 7.90625 1.58084 -55.351659 0.000000 -0.000000
5.45719 6.32500 1.58084 -55.351659 0.000000 -0.000000
8.19599 11.06875 1.58084 -55.351659 -0.000000 -0.000000
-0.02041 9.48750 1.58084 -55.351659 0.000000 -0.000000
2.71839 11.06875 1.58084 -55.351659 -0.000000 -0.000000
5.45719 9.48750 1.58084 -55.351659 0.000000 -0.000000
-----------------------------------------------------------------------------------
total drift: -4293.682682 0.000000 0.078686
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -5673.2268843572 eV
energy without entropy= -5673.2083306761 energy(sigma->0) = -5673.21760752
d Force = 0.5100813E+04[ 0.733E+03, 0.947E+04] d Energy =-0.2236323E+05 0.275E+05
d Force =-0.4406648E+05[-0.551E+05,-0.330E+05] d Ewald =-0.4365947E+05-0.407E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 8 -------------------------------------------
--------------------------------------- Iteration 8( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5648
total energy-change (2. order) :-0.4151140E+05 (-0.4017173E+05)
number of electron 416.0000001 magnetization
augmentation part 27.5872572 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 40,
dipolmoment 180.939209 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8318.680282
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1786.501086 eV
added-field ion interaction 3361.947121 eV (added to PSCEN)
free energy = -0.188384224655E+05 energy without entropy= -0.188384128660E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4702
total energy-change (2. order) :-0.1263091E+05 (-0.1694722E+04)
number of electron 416.0000000 magnetization
augmentation part 25.9255678 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 28,
dipolmoment 326.608890 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8194.466651
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -5820.950570 eV
added-field ion interaction 13235.031182 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6728
1.6728
free energy = -0.314693333160E+05 energy without entropy= -0.314693114263E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4472
total energy-change (2. order) : 0.1558816E+05 (-0.2568813E+04)
number of electron 416.0000001 magnetization
augmentation part 43.3016231 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 91,
dipolmoment -173.941205 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8054.770062
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1650.983977 eV
added-field ion interaction 3762.252274 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2298
2.1086 0.3510
free energy = -0.158811742438E+05 energy without entropy= -0.158811742438E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4595
total energy-change (2. order) : 0.2169142E+05 (-0.7584695E+03)
number of electron 416.0000001 magnetization
augmentation part 54.6214100 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 123,
dipolmoment 46.052656 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8205.034062
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -115.730352 eV
added-field ion interaction 758.261360 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9994
2.0887 0.4548 0.4548
free energy = 0.581024096763E+04 energy without entropy= 0.581026599972E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4467
total energy-change (2. order) :-0.7040047E+04 (-0.1203813E+04)
number of electron 416.0000001 magnetization
augmentation part 51.9573903 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 76,
dipolmoment -53.907983 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8128.724373
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -158.578414 eV
added-field ion interaction -22.576875 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9386
1.3637 1.3637 0.5135 0.5135
free energy = -0.122980597722E+04 energy without entropy= -0.122979199180E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4694
total energy-change (2. order) : 0.3221880E+05 (-0.7099252E+03)
number of electron 416.0000001 magnetization
augmentation part 51.1817947 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 45,
dipolmoment -268.520761 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8174.025088
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -3934.537131 eV
added-field ion interaction 8988.278015 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7618
0.9478 0.8893 0.8893 0.5413 0.5413
free energy = 0.309889967698E+05 energy without entropy= 0.309890067565E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4604
total energy-change (2. order) :-0.1209961E+05 (-0.7785209E+03)
number of electron 416.0000001 magnetization
augmentation part 48.2859026 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 30,
dipolmoment -133.530269 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8185.137898
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -972.965309 eV
added-field ion interaction 1479.440044 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7910
1.3849 1.0832 0.7228 0.7228 0.4160 0.4160
free energy = 0.188893914532E+05 energy without entropy= 0.188894014400E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4687
total energy-change (2. order) : 0.5503752E+03 (-0.4234784E+03)
number of electron 416.0000001 magnetization
augmentation part 49.5191054 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 29,
dipolmoment -157.880888 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8181.366617
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1360.182024 eV
added-field ion interaction 2213.381807 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0295
2.1335 1.2361 1.2361 1.1609 0.6385 0.4006 0.4006
free energy = 0.194397666898E+05 energy without entropy= 0.194397792273E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4485
total energy-change (2. order) :-0.3672830E+05 (-0.1783358E+04)
number of electron 416.0000001 magnetization
augmentation part 40.1208194 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 91,
dipolmoment -171.349143 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8041.942201
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1602.144856 eV
added-field ion interaction 3704.980534 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8377
1.4417 1.4417 1.0940 1.0940 0.6869 0.4025 0.4025 0.1383
free energy = -0.172885321836E+05 energy without entropy= -0.172885088524E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4164
total energy-change (2. order) : 0.2091783E+05 (-0.5039610E+03)
number of electron 416.0000001 magnetization
augmentation part 44.9976742 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 54,
dipolmoment -8.846260 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7847.331197
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -4.270289 eV
added-field ion interaction 37.785103 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8182
1.6676 1.6676 0.6921 0.6921 0.6498 0.6498 0.5789 0.3828 0.3828
free energy = 0.362930067354E+04 energy without entropy= 0.362931076237E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4338
total energy-change (2. order) : 0.2671634E+04 (-0.2802046E+03)
number of electron 416.0000000 magnetization
augmentation part 39.0350705 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 35,
dipolmoment -27.921753 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8199.357019
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -42.542525 eV
added-field ion interaction -82.707801 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8392
1.5596 1.5596 0.6412 0.6412 1.0533 1.0533 0.3853 0.3853 0.5567 0.5567
free energy = 0.630093469614E+04 energy without entropy= 0.630094784073E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4657
total energy-change (2. order) :-0.2886027E+05 (-0.7496602E+03)
number of electron 416.0000000 magnetization
augmentation part 27.4699697 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 26,
dipolmoment 259.202298 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8107.550933
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -3666.195361 eV
added-field ion interaction 8977.482591 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7593
1.4478 1.4478 0.6317 0.6317 1.0866 1.0866 0.3849 0.3849 0.5568 0.5568
0.1362
free energy = -0.225593380661E+05 energy without entropy= -0.225593321115E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4520
total energy-change (2. order) : 0.1179689E+05 (-0.2058009E+03)
number of electron 416.0000000 magnetization
augmentation part 35.2147016 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 21,
dipolmoment 159.811827 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7947.133238
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1393.656494 eV
added-field ion interaction 3163.319555 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7093
1.4856 1.4856 1.0728 1.0728 0.6347 0.6347 0.5529 0.5529 0.3849 0.3849
0.1778 0.0720
free energy = -0.107624493334E+05 energy without entropy= -0.107624395146E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4583
total energy-change (2. order) : 0.3659342E+04 (-0.7924723E+02)
number of electron 416.0000000 magnetization
augmentation part 35.4435643 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 19,
dipolmoment 123.861934 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7897.449271
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -837.169932 eV
added-field ion interaction 1712.623712 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6456
1.5356 1.5356 0.9965 0.9965 0.6355 0.6355 0.5461 0.5461 0.3849 0.3849
0.1506 0.0226 0.0226
free energy = -0.710310769707E+04 energy without entropy= -0.710309973296E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4421
total energy-change (2. order) :-0.1631448E+04 (-0.1127508E+04)
number of electron 416.0000000 magnetization
augmentation part 39.3594271 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 39,
dipolmoment 100.681380 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8269.320336
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -553.141480 eV
added-field ion interaction 1591.416980 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6092
1.4544 1.4544 0.9460 0.9460 0.6256 0.6256 0.6043 0.6043 0.3790 0.3790
0.3216 0.0919 0.0919 0.0051
free energy = -0.873455605957E+04 energy without entropy= -0.873452481269E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4560
total energy-change (2. order) : 0.1980691E+05 (-0.3429261E+03)
number of electron 416.0000000 magnetization
augmentation part 43.8921904 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 49,
dipolmoment -105.541199 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8008.605560
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -607.829753 eV
added-field ion interaction 2250.951068 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5686
1.4418 1.4418 0.9602 0.9602 0.6252 0.6252 0.6022 0.6022 0.3792 0.3792
0.3202 0.0913 0.0913 0.0052 0.0044
free energy = 0.110723558806E+05 energy without entropy= 0.110723559501E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4014
total energy-change (2. order) :-0.9433149E+04 (-0.4924683E+03)
number of electron 416.0000000 magnetization
augmentation part 40.7479176 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 54,
dipolmoment 10.847249 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7834.765579
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -6.420622 eV
added-field ion interaction -105.842900 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5386
1.3749 1.3749 1.0269 1.0269 0.6251 0.6251 0.6102 0.6102 0.3800 0.3800
0.2727 0.1047 0.1047 0.0772 0.0053 0.0192
free energy = 0.163920716710E+04 energy without entropy= 0.163922625329E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3910
total energy-change (2. order) :-0.3727927E+04 (-0.6015518E+03)
number of electron 416.0000000 magnetization
augmentation part 39.1887231 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 56,
dipolmoment 44.154383 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7827.758033
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -106.386260 eV
added-field ion interaction -65.628435 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5089
1.3325 1.3325 1.0838 1.0838 0.6282 0.6282 0.5951 0.5951 0.3820 0.3820
0.2091 0.1097 0.1207 0.1207 0.0120 0.0053 0.0312
free energy = -0.208871980964E+04 energy without entropy= -0.208869978217E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4279
total energy-change (2. order) : 0.5190261E+04 (-0.7945588E+02)
number of electron 416.0000000 magnetization
augmentation part 39.7201305 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 36,
dipolmoment -6.967567 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8203.218734
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -2.649111 eV
added-field ion interaction -21.035374 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4940
1.6372 1.6372 0.8568 0.8568 0.6249 0.6249 0.5620 0.5620 0.3843 0.3843
0.1828 0.1828 0.1149 0.1032 0.1032 0.0451 0.0238 0.0053
free energy = 0.310154075650E+04 energy without entropy= 0.310156035149E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4708
total energy-change (2. order) :-0.2542899E+05 (-0.5393006E+03)
number of electron 416.0000000 magnetization
augmentation part 26.1129266 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 26,
dipolmoment 256.020966 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8107.310092
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -3576.753200 eV
added-field ion interaction 8868.833447 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5175
1.7999 1.7999 1.0338 1.0338 0.6288 0.6288 0.6818 0.4868 0.3806 0.3806
0.2946 0.1715 0.1240 0.1240 0.0935 0.0935 0.0498 0.0225 0.0053
free energy = -0.223274453847E+05 energy without entropy= -0.223274328281E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4486
total energy-change (2. order) : 0.1249967E+05 (-0.1553468E+03)
number of electron 416.0000000 magnetization
augmentation part 32.4967835 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 21,
dipolmoment 151.312459 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7948.411673
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1249.359106 eV
added-field ion interaction 2998.854914 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5057
1.7599 1.7599 1.0371 1.0371 0.6317 0.6317 0.6658 0.4667 0.3815 0.3815
0.3546 0.2367 0.2367 0.1671 0.0985 0.0985 0.0891 0.0517 0.0226 0.0053
free energy = -0.982777910102E+04 energy without entropy= -0.982777910102E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4494
total energy-change (2. order) : 0.6250220E+03 (-0.5953859E+03)
number of electron 416.0000000 magnetization
augmentation part 30.4282216 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 39,
dipolmoment 109.115534 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8277.422771
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -649.697315 eV
added-field ion interaction 1720.048261 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4814
1.7997 1.7997 1.0344 1.0344 0.6307 0.6307 0.6113 0.5206 0.3815 0.3815
0.3059 0.2139 0.2139 0.1879 0.0979 0.0979 0.0849 0.0521 0.0226 0.0021
0.0053
free energy = -0.920275714309E+04 energy without entropy= -0.920271425436E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4737
total energy-change (2. order) :-0.1532323E+05 (-0.1219563E+03)
number of electron 416.0000000 magnetization
augmentation part 24.8080861 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 27,
dipolmoment 272.056180 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8148.721470
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -4038.825608 eV
added-field ion interaction 10232.709121 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4555
1.6636 1.6636 1.1331 1.1331 0.6277 0.6277 0.5869 0.5869 0.3807 0.3807
0.2188 0.2188 0.1691 0.1691 0.0995 0.0995 0.0921 0.0831 0.0509 0.0226
0.0092 0.0053
free energy = -0.245259836890E+05 energy without entropy= -0.245259643238E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4738
total energy-change (2. order) : 0.7358337E+05 (-0.7499115E+03)
number of electron 416.0000001 magnetization
augmentation part 42.6665983 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 42,
dipolmoment -376.550310 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8358.875509
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -7737.201860 eV
added-field ion interaction 15966.066981 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4372
1.6838 1.6838 1.1497 1.1497 0.6299 0.6299 0.5828 0.5828 0.3813 0.3813
0.2166 0.2166 0.1262 0.1262 0.0989 0.0989 0.0951 0.0667 0.0667 0.0504
0.0226 0.0112 0.0053
free energy = 0.490573890791E+05 energy without entropy= 0.490573890791E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4567
total energy-change (2. order) :-0.2415233E+05 (-0.4536684E+03)
number of electron 416.0000001 magnetization
augmentation part 35.6494740 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 29,
dipolmoment -208.912515 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8193.965439
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -2381.589051 eV
added-field ion interaction 2945.814407 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4260
1.4673 1.4673 1.2921 1.2921 0.6220 0.6220 0.5715 0.5715 0.3801 0.3801
0.2655 0.2374 0.2374 0.2090 0.1050 0.1050 0.0909 0.0909 0.0814 0.0226
0.0556 0.0401 0.0124 0.0053
free energy = 0.249050588843E+05 energy without entropy= 0.249050588843E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4731
total energy-change (2. order) : 0.1628533E+05 (-0.3304697E+03)
number of electron 416.0000001 magnetization
augmentation part 40.6757324 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 43,
dipolmoment -320.591863 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8318.787983
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -5608.450621 eV
added-field ion interaction 12631.834712 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4168
1.3251 1.3251 1.3974 1.3974 0.6223 0.6223 0.5812 0.5812 0.3792 0.3792
0.2782 0.2782 0.2558 0.2558 0.1317 0.1011 0.1011 0.0803 0.0803 0.0794
0.0794 0.0479 0.0226 0.0123 0.0053
free energy = 0.411903900034E+05 energy without entropy= 0.411904046787E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4640
total energy-change (2. order) :-0.1668040E+05 (-0.3873912E+03)
number of electron 416.0000001 magnetization
augmentation part 33.5353478 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 29,
dipolmoment -205.358827 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8198.019721
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -2301.254532 eV
added-field ion interaction 2894.810008 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4105
1.3842 1.3842 1.3065 1.3065 0.6239 0.6239 0.5838 0.5838 0.3794 0.3794
0.3606 0.2684 0.2684 0.2227 0.2227 0.1546 0.1006 0.1006 0.0974 0.0974
0.0682 0.0682 0.0484 0.0226 0.0123 0.0053
free energy = 0.245099915402E+05 energy without entropy= 0.245099915402E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4675
total energy-change (2. order) :-0.3653335E+05 (-0.8665083E+03)
number of electron 416.0000000 magnetization
augmentation part 30.8073498 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 23,
dipolmoment 190.279713 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8004.556280
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1975.708581 eV
added-field ion interaction 4901.180558 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4087
1.3895 1.3895 1.3305 1.3305 0.6188 0.6188 0.5733 0.5733 0.3785 0.3785
0.3307 0.3307 0.2732 0.2732 0.2315 0.2315 0.1462 0.1005 0.1005 0.1069
0.1069 0.0661 0.0661 0.0485 0.0226 0.0123 0.0053
free energy = -0.120233544732E+05 energy without entropy= -0.120233305779E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4642
total energy-change (2. order) : 0.5170392E+04 (-0.4316094E+03)
number of electron 416.0000000 magnetization
augmentation part 33.6834499 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 20,
dipolmoment 137.181895 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7920.758568
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1026.907919 eV
added-field ion interaction 2308.464545 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4033
1.3918 1.3918 1.3282 1.3282 0.6157 0.6157 0.5716 0.5716 0.3851 0.3851
0.3791 0.3791 0.2669 0.2669 0.2708 0.2708 0.1473 0.1006 0.1006 0.1065
0.1065 0.0917 0.0666 0.0666 0.0226 0.0485 0.0123 0.0053
free energy = -0.685296212510E+04 energy without entropy= -0.685294595848E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4553
total energy-change (2. order) : 0.3394888E+04 (-0.2321548E+03)
number of electron 416.0000000 magnetization
augmentation part 31.7359922 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 18,
dipolmoment 99.780106 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7876.935484
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -543.282645 eV
added-field ion interaction 1082.980098 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4518
1.3796 1.3796 1.3242 1.3242 0.8099 0.8099 0.6850 0.6850 0.5650 0.5650
0.4138 0.4138 0.3836 0.3836 0.3714 0.3714 0.2217 0.2217 0.1479 0.1006
0.1006 0.1125 0.1125 0.0662 0.0662 0.0485 0.0226 0.0123 0.0053
free energy = -0.345807364967E+04 energy without entropy= -0.345805544739E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4631
total energy-change (2. order) : 0.1343287E+04 (-0.1456878E+03)
number of electron 416.0000000 magnetization
augmentation part 31.6467632 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 17,
dipolmoment 83.684754 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7864.666687
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -382.147125 eV
added-field ion interaction 655.887186 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4491
1.4172 1.4172 1.3229 1.3229 0.8958 0.8958 0.6755 0.6755 0.5635 0.5635
0.3690 0.3690 0.3832 0.3832 0.3974 0.3974 0.2260 0.2260 0.1479 0.1757
0.1006 0.1006 0.1125 0.1125 0.0662 0.0662 0.0485 0.0226 0.0123 0.0053
free energy = -0.211478698789E+04 energy without entropy= -0.211477296331E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4547
total energy-change (2. order) :-0.4781283E+02 (-0.1440564E+03)
number of electron 416.0000000 magnetization
augmentation part 29.8779164 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 17,
dipolmoment 83.831506 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7870.462900
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -383.488586 eV
added-field ion interaction 656.989102 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5841
2.7428 2.7428 1.3257 1.3257 1.1798 1.1798 0.6553 0.6553 0.7237 0.5564
0.5564 0.5803 0.5803 0.5417 0.3723 0.3723 0.3869 0.3869 0.2233 0.2233
0.1479 0.1006 0.1006 0.1125 0.1125 0.0226 0.0662 0.0662 0.0053 0.0123
0.0485
free energy = -0.216259982190E+04 energy without entropy= -0.216259972429E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4439
total energy-change (2. order) :-0.2493609E+02 (-0.1486382E+03)
number of electron 416.0000000 magnetization
augmentation part 27.1856096 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 17,
dipolmoment 82.612241 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7870.565664
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -372.414617 eV
added-field ion interaction 647.833993 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6334
2.8826 2.8826 1.8551 1.8551 1.0898 1.0898 0.6554 0.6554 0.8788 0.8788
0.5618 0.5618 0.5755 0.5755 0.5092 0.3724 0.3724 0.3870 0.3870 0.2233
0.2233 0.1479 0.1006 0.1006 0.1125 0.1125 0.0662 0.0662 0.0485 0.0226
0.0123 0.0053
free energy = -0.218753591460E+04 energy without entropy= -0.218752008861E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4646
total energy-change (2. order) :-0.1023892E+03 (-0.6964542E+02)
number of electron 416.0000000 magnetization
augmentation part 25.9296102 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 17,
dipolmoment 82.905100 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7868.566075
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -375.059705 eV
added-field ion interaction 650.032989 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6631
3.1563 3.1563 2.1242 2.1242 1.0776 1.0776 0.8950 0.8950 0.6554 0.6554
0.5581 0.5581 0.5732 0.5732 0.5217 0.5217 0.3724 0.3724 0.3871 0.3871
0.2233 0.2233 0.1479 0.1006 0.1006 0.1125 0.1125 0.0662 0.0662 0.0226
0.0485 0.0123 0.0053
free energy = -0.228992507153E+04 energy without entropy= -0.228990982250E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4510
total energy-change (2. order) : 0.1093729E+05 (-0.2047803E+03)
number of electron 416.0000000 magnetization
augmentation part 34.2429590 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 80,
dipolmoment 85.433706 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8271.908631
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -398.287250 eV
added-field ion interaction 1095.104336 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6437
3.1498 3.1498 2.0971 2.0971 1.0797 1.0797 0.9064 0.9064 0.6554 0.6554
0.5584 0.5584 0.5724 0.5724 0.5295 0.5295 0.3724 0.3724 0.3871 0.3871
0.2233 0.2233 0.1479 0.1006 0.1006 0.1125 0.1125 0.0662 0.0662 0.0485
0.0287 0.0226 0.0123 0.0053
free energy = 0.864736564741E+04 energy without entropy= 0.864736564741E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4695
total energy-change (2. order) : 0.9173083E+04 (-0.1841993E+03)
number of electron 416.0000000 magnetization
augmentation part 33.7048887 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 48,
dipolmoment -158.581287 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8025.285558
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1372.277001 eV
added-field ion interaction 3881.483565 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6272
3.1460 3.1460 2.0932 2.0932 1.0793 1.0793 0.9145 0.9145 0.6554 0.6554
0.5586 0.5586 0.5721 0.5721 0.5185 0.5185 0.3871 0.3871 0.3724 0.3724
0.2233 0.2233 0.1479 0.1006 0.1006 0.1125 0.1125 0.0587 0.0587 0.0662
0.0662 0.0226 0.0485 0.0053 0.0123
free energy = 0.178204484598E+05 energy without entropy= 0.178204484598E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4562
total energy-change (2. order) :-0.1281173E+04 (-0.4498889E+03)
number of electron 416.0000000 magnetization
augmentation part 28.5883662 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 32,
dipolmoment -118.491346 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8179.260306
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -766.145363 eV
added-field ion interaction 628.258282 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6164
3.1323 3.1323 2.1510 2.1510 1.0760 1.0760 0.9008 0.9008 0.6554 0.6554
0.5585 0.5585 0.5725 0.5725 0.5111 0.5111 0.3724 0.3724 0.3871 0.3871
0.2233 0.2233 0.1479 0.1558 0.1006 0.1006 0.1125 0.1125 0.0796 0.0796
0.0226 0.0662 0.0662 0.0485 0.0123 0.0053
free energy = 0.165392759054E+05 energy without entropy= 0.165392759054E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4736
total energy-change (2. order) :-0.3547919E+05 (-0.1455462E+04)
number of electron 415.9999999 magnetization
augmentation part 11.8011764 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 25,
dipolmoment 238.791054 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8065.773859
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -3111.530161 eV
added-field ion interaction 7562.633608 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6000
3.1398 3.1398 2.1442 2.1442 1.0750 1.0750 0.9075 0.9075 0.6554 0.6554
0.5584 0.5584 0.5718 0.5718 0.5174 0.5174 0.3724 0.3724 0.3871 0.3871
0.2233 0.2233 0.1479 0.1414 0.1006 0.1006 0.1125 0.1125 0.0750 0.0750
0.0662 0.0662 0.0485 0.0226 0.0085 0.0053 0.0123
free energy = -0.189399182927E+05 energy without entropy= -0.189399115990E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4698
total energy-change (2. order) : 0.9503596E+04 (-0.7435181E+03)
number of electron 416.0000000 magnetization
augmentation part 19.8440830 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 21,
dipolmoment 156.050324 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7944.070563
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1328.823374 eV
added-field ion interaction 3090.533645 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5945
3.1882 3.1882 2.1745 2.1745 1.0804 1.0804 0.9193 0.9193 0.6554 0.6554
0.5586 0.5586 0.5747 0.5747 0.5334 0.5334 0.3871 0.3871 0.3724 0.3724
0.2233 0.2233 0.1978 0.1479 0.1006 0.1006 0.1125 0.1125 0.0818 0.0818
0.0226 0.0662 0.0662 0.0053 0.0123 0.0491 0.0491 0.0485
free energy = -0.943632206908E+04 energy without entropy= -0.943631463604E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4680
total energy-change (2. order) : 0.2586646E+05 ( 0.3779825E+02)
number of electron 416.0000000 magnetization
augmentation part 33.2281318 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 82,
dipolmoment 172.451895 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8315.260125
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1622.833073 eV
added-field ion interaction 3207.379436 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5827
3.2027 3.2027 2.1453 2.1453 1.0850 1.0850 0.9176 0.9176 0.6554 0.6554
0.5586 0.5586 0.5788 0.5788 0.5364 0.5364 0.3871 0.3871 0.3724 0.3724
0.2233 0.2233 0.2149 0.1479 0.1125 0.1125 0.1006 0.1006 0.0930 0.0930
0.0858 0.0858 0.0226 0.0662 0.0662 0.0053 0.0123 0.0485 0.0327
free energy = 0.164301411802E+05 energy without entropy= 0.164301559295E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4704
total energy-change (2. order) :-0.1497135E+04 (-0.5941438E+03)
number of electron 416.0000000 magnetization
augmentation part 32.2246748 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 49,
dipolmoment -132.661753 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7981.913880
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -960.349630 eV
added-field ion interaction 2850.180931 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5678
3.1956 3.1956 2.1271 2.1271 1.0852 1.0852 0.9217 0.9217 0.6554 0.6554
0.5585 0.5585 0.5784 0.5784 0.5379 0.5379 0.3871 0.3871 0.3724 0.3724
0.2233 0.2233 0.2032 0.1479 0.1125 0.1125 0.1006 0.1006 0.0904 0.0904
0.0876 0.0876 0.0662 0.0662 0.0380 0.0226 0.0485 0.0346 0.0053 0.0123
free energy = 0.149330060618E+05 energy without entropy= 0.149330143533E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4558
total energy-change (2. order) :-0.1821752E+04 (-0.5919527E+03)
number of electron 416.0000000 magnetization
augmentation part 28.4767454 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 33,
dipolmoment -83.520010 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8188.517819
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -380.643992 eV
added-field ion interaction 200.516519 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5718
3.2565 3.2565 2.0774 2.0774 1.0966 1.0966 0.9375 0.9375 0.6554 0.6554
0.5596 0.5596 0.5785 0.5785 0.5668 0.5416 0.3724 0.3724 0.3870 0.3870
0.2890 0.2522 0.2522 0.2233 0.2233 0.1479 0.1634 0.1006 0.1006 0.1125
0.1125 0.0927 0.0927 0.0226 0.0662 0.0662 0.0053 0.0123 0.0716 0.0373
0.0485
free energy = 0.131112536827E+05 energy without entropy= 0.131112662206E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4727
total energy-change (2. order) :-0.3223795E+05 (-0.1263393E+04)
number of electron 415.9999999 magnetization
augmentation part 14.3230692 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 25,
dipolmoment 238.263507 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8071.222955
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -3097.797107 eV
added-field ion interaction 7546.178508 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5659
3.2949 3.2949 2.0790 2.0790 1.0899 1.0899 0.9326 0.9326 0.6554 0.6554
0.5596 0.5596 0.5773 0.5773 0.5864 0.5338 0.3870 0.3870 0.3724 0.3724
0.3055 0.3042 0.3042 0.2233 0.2233 0.1479 0.1006 0.1006 0.1518 0.1518
0.1125 0.1125 0.0927 0.0927 0.0226 0.0662 0.0662 0.0681 0.0485 0.0374
0.0053 0.0123
free energy = -0.191266991129E+05 energy without entropy= -0.191266851050E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4744
total energy-change (2. order) :-0.2504263E+05 (-0.2144742E+04)
number of electron 415.9999999 magnetization
augmentation part 3.4764721 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 84,
dipolmoment -362.272002 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8319.184720
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -7161.556967 eV
added-field ion interaction 15354.703011 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5529
3.2962 3.2962 2.0803 2.0803 1.0898 1.0898 0.9335 0.9335 0.6554 0.6554
0.5596 0.5596 0.5772 0.5772 0.5861 0.5338 0.3870 0.3870 0.3724 0.3724
0.3056 0.3044 0.3044 0.2233 0.2233 0.1479 0.1515 0.1515 0.1006 0.1006
0.1125 0.1125 0.0927 0.0927 0.0226 0.0662 0.0662 0.0681 0.0485 0.0374
0.0009 0.0053 0.0123
free energy = -0.441693317929E+05 energy without entropy= -0.441693203730E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4686
total energy-change (2. order) : 0.5646883E+05 (-0.6365752E+03)
number of electron 416.0000000 magnetization
augmentation part 31.6373189 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 50,
dipolmoment -108.292152 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7952.319660
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -639.929126 eV
added-field ion interaction 2001.998878 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5405
3.2961 3.2961 2.0819 2.0819 1.0897 1.0897 0.9332 0.9332 0.6554 0.6554
0.5596 0.5596 0.5772 0.5772 0.5853 0.5342 0.3870 0.3870 0.3724 0.3724
0.3055 0.3040 0.3040 0.2233 0.2233 0.1479 0.1507 0.1507 0.1125 0.1125
0.1006 0.1006 0.0927 0.0927 0.0662 0.0662 0.0226 0.0680 0.0047 0.0047
0.0053 0.0123 0.0485 0.0374
free energy = 0.122994998434E+05 energy without entropy= 0.122995128597E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4464
total energy-change (2. order) :-0.9538337E+04 (-0.7305955E+03)
number of electron 416.0000000 magnetization
augmentation part 29.0693227 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 96,
dipolmoment -18.692717 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7863.045839
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -19.067019 eV
added-field ion interaction 109.596943 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4532
2.3993 1.7945 1.4171 1.4171 1.2287 1.2287 1.0960 0.7492 0.7492 0.5478
0.5478 0.4828 0.4828 0.4187 0.4187 0.3134 0.3134 0.2046 0.2334 0.2334
0.2102 0.2102 0.2199 0.2199 0.1122 0.1479 0.1479 0.0778 0.0778 0.0851
0.0851 0.0241 0.0482 0.0482 0.0467 0.0467 0.0104 0.0104 0.0067 0.0152
free energy = 0.276116278591E+04 energy without entropy= 0.276117158835E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4099
total energy-change (2. order) :-0.2518542E+03 (-0.2202432E+03)
number of electron 416.0000000 magnetization
augmentation part 25.0821693 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 56,
dipolmoment 13.243205 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7853.896719
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -9.570268 eV
added-field ion interaction -23.205541 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4666
2.5342 2.0493 1.4148 1.4148 1.2433 1.2084 1.2084 0.7502 0.7502 0.6081
0.6081 0.4692 0.4692 0.3470 0.3470 0.3837 0.3837 0.3519 0.1660 0.1660
0.2500 0.2500 0.1845 0.1845 0.2131 0.2131 0.1536 0.1536 0.1026 0.1026
0.1009 0.1009 0.0235 0.0605 0.0413 0.0413 0.0196 0.0196 0.0219 0.0141
0.0060
free energy = 0.250930854605E+04 energy without entropy= 0.250933806663E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4419
total energy-change (2. order) : 0.5149341E+04 ( 0.3348346E+02)
number of electron 416.0000000 magnetization
augmentation part 24.4619341 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 99,
dipolmoment 32.021488 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7859.401694
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -55.952683 eV
added-field ion interaction 56.669413 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4741
2.5189 2.0329 1.5284 1.5284 1.3147 1.1441 1.1441 0.7514 0.7514 0.6398
0.6398 0.4203 0.4203 0.4789 0.4789 0.3873 0.3873 0.3569 0.3569 0.2771
0.2771 0.1800 0.2465 0.2465 0.1196 0.1852 0.1852 0.1521 0.1521 0.0890
0.0890 0.0931 0.0931 0.0237 0.0465 0.0465 0.0424 0.0424 0.0122 0.0122
0.0144 0.0063
free energy = 0.765864950961E+04 energy without entropy= 0.765866976795E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4557
total energy-change (2. order) : 0.1397736E+04 (-0.7200482E+02)
number of electron 416.0000000 magnetization
augmentation part 26.1078189 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 121,
dipolmoment 66.074139 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8268.019428
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -238.232461 eV
added-field ion interaction 650.703424 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4642
2.4168 2.0583 1.5500 1.5500 1.3200 1.1436 1.1436 0.7435 0.7435 0.6377
0.6377 0.4993 0.4993 0.4005 0.4005 0.3818 0.3818 0.3555 0.3555 0.2794
0.2794 0.1960 0.1960 0.2464 0.2464 0.1563 0.1563 0.1511 0.1511 0.0903
0.0903 0.0850 0.0850 0.0769 0.0769 0.0230 0.0271 0.0271 0.0358 0.0358
0.0134 0.0134 0.0055
free energy = 0.905638512796E+04 energy without entropy= 0.905640559919E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4670
total energy-change (2. order) :-0.1473756E+05 (-0.6940249E+03)
number of electron 416.0000000 magnetization
augmentation part 24.8356863 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 132,
dipolmoment -171.294928 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8012.724434
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1601.131191 eV
added-field ion interaction 4200.029200 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4621
2.3821 2.3343 1.6183 1.6183 1.2538 1.2538 0.9485 0.7298 0.7298 0.6397
0.6397 0.4186 0.4186 0.4800 0.4800 0.3707 0.3707 0.3073 0.3589 0.3589
0.2867 0.2867 0.1767 0.2417 0.2417 0.1584 0.1584 0.1533 0.1533 0.0762
0.0897 0.0897 0.0830 0.0830 0.0875 0.0875 0.0187 0.0187 0.0368 0.0368
0.0230 0.0060 0.0130 0.0130
free energy = -0.568117018848E+04 energy without entropy= -0.568113029969E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4503
total energy-change (2. order) : 0.8872464E+04 (-0.2037262E+03)
number of electron 416.0000000 magnetization
augmentation part 26.8755967 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 138,
dipolmoment -24.368691 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7873.878686
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -32.404275 eV
added-field ion interaction 150.992752 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4296
2.7989 1.9952 1.9952 1.0635 0.8991 0.8991 0.7332 0.7332 0.8170 0.4981
0.4981 0.5228 0.3381 0.2548 0.2548 0.2840 0.2840 0.2732 0.2732 0.2117
0.2117 0.1898 0.1322 0.1322 0.0946 0.1295 0.1295 0.0978 0.0978 0.0492
0.0492 0.0520 0.0520 0.0492 0.0145 0.0230 0.0230 0.0225 0.0001 0.0077
free energy = 0.319129402701E+04 energy without entropy= 0.319132287342E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4419
total energy-change (2. order) : 0.2863271E+04 (-0.5428231E+02)
number of electron 416.0000000 magnetization
augmentation part 20.6443763 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 141,
dipolmoment 36.096496 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7860.000827
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -71.099736 eV
added-field ion interaction 63.140376 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4493
2.8667 2.1187 2.1187 1.0936 0.8588 0.8319 0.8319 0.6749 0.6749 0.7291
0.5898 0.5898 0.4283 0.4504 0.3509 0.3509 0.2521 0.2521 0.3033 0.2407
0.2407 0.2118 0.2118 0.1442 0.1442 0.0904 0.1132 0.1132 0.0971 0.0971
0.0509 0.0509 0.0564 0.0564 0.0161 0.0233 0.0233 0.0005 0.0059 0.0366
0.0300
free energy = 0.605456509228E+04 energy without entropy= 0.605459166555E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4549
total energy-change (2. order) : 0.5966134E+03 (-0.2118741E+03)
number of electron 416.0000000 magnetization
augmentation part 30.9016449 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 79,
dipolmoment 62.168734 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8274.761862
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -210.902609 eV
added-field ion interaction 614.264097 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4522
2.9034 2.2135 2.2135 1.0570 0.9305 0.8559 0.8559 0.5503 0.5503 0.7064
0.6380 0.6380 0.4498 0.3871 0.3871 0.4674 0.2922 0.2922 0.3362 0.2660
0.2416 0.2416 0.1976 0.1976 0.1186 0.1186 0.1344 0.0858 0.1054 0.1054
0.0876 0.0876 0.0497 0.0497 0.0495 0.0349 0.0349 0.0151 0.0151 0.0054
0.0071 0.0182
free energy = 0.665117846333E+04 energy without entropy= 0.665117901645E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4719
total energy-change (2. order) : 0.1044598E+05 (-0.9093969E+03)
number of electron 416.0000000 magnetization
augmentation part 30.1115651 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 48,
dipolmoment -158.851841 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8005.935810
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1376.963446 eV
added-field ion interaction 3888.262400 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4455
2.8987 2.1858 2.1858 0.7856 0.7856 0.9280 0.8349 0.8349 0.7189 0.6458
0.6458 0.4762 0.4762 0.4420 0.4420 0.5005 0.3090 0.3090 0.3523 0.2496
0.2496 0.2312 0.2312 0.1998 0.0869 0.1284 0.1284 0.0967 0.0967 0.1018
0.1018 0.0888 0.0888 0.0336 0.0336 0.0512 0.0512 0.0578 0.0297 0.0297
0.0234 0.0081 0.0030
free energy = 0.170971539245E+05 energy without entropy= 0.170971610663E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4567
total energy-change (2. order) :-0.3948116E+04 (-0.2242752E+03)
number of electron 416.0000000 magnetization
augmentation part 25.1506800 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 33,
dipolmoment -86.708972 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8195.196541
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -410.266436 eV
added-field ion interaction 208.524065 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4464
2.9311 2.1354 2.1354 0.8349 0.8349 0.9329 0.8336 0.8336 0.6085 0.6085
0.7304 0.6577 0.6577 0.4799 0.3577 0.3577 0.3354 0.3354 0.3734 0.2663
0.2663 0.2374 0.2374 0.1981 0.1755 0.1755 0.1405 0.0892 0.1130 0.1130
0.0983 0.0983 0.0757 0.0757 0.0479 0.0508 0.0508 0.0261 0.0280 0.0280
0.0451 0.0215 0.0080 0.0031
free energy = 0.131490374589E+05 energy without entropy= 0.131490474456E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4738
total energy-change (2. order) :-0.3526957E+05 (-0.1510523E+04)
number of electron 415.9999999 magnetization
augmentation part 7.3487726 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 26,
dipolmoment 257.561325 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -8104.257199
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -3619.921986 eV
added-field ion interaction 8921.439941 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4356
2.6517 1.9924 1.9924 1.1881 0.8785 0.8785 0.5761 0.5761 0.7236 0.4730
0.4730 0.5268 0.5268 0.5105 0.5105 0.2768 0.2768 0.2331 0.2331 0.2221
0.2221 0.2478 0.1183 0.2133 0.1003 0.1003 0.1291 0.1126 0.1126 0.0599
0.0706 0.0706 0.0358 0.0358 0.0141 0.0236 0.0236 0.0020 0.0020 0.0107
free energy = -0.221205280434E+05 energy without entropy= -0.221205272894E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4728
total energy-change (2. order) : 0.1037185E+05 (-0.8116303E+03)
number of electron 416.0000000 magnetization
augmentation part 13.4180667 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 22,
dipolmoment 171.112209 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7968.638344
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1597.717178 eV
added-field ion interaction 3899.391763 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4386
2.6341 2.2420 1.7458 1.1854 0.9411 0.9411 0.7371 0.5447 0.5447 0.5692
0.5692 0.5642 0.5642 0.4187 0.4187 0.3223 0.3223 0.2792 0.2792 0.2721
0.2451 0.1982 0.1982 0.2094 0.0748 0.0748 0.0997 0.0997 0.1399 0.1399
0.0888 0.0888 0.0949 0.0273 0.0273 0.0174 0.0229 0.0229 0.0023 0.0023
0.0119
free energy = -0.117486801195E+05 energy without entropy= -0.117486675497E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4653
total energy-change (2. order) : 0.4440451E+04 (-0.2442474E+03)
number of electron 416.0000000 magnetization
augmentation part 20.2641187 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 20,
dipolmoment 132.659264 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7918.162346
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -960.313592 eV
added-field ion interaction 2234.339335 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4423
2.7213 2.0721 1.6613 1.3183 0.8625 0.8625 0.9110 0.9110 0.5994 0.7049
0.5048 0.5048 0.5229 0.5229 0.3280 0.3280 0.2050 0.2886 0.2886 0.2776
0.2776 0.2657 0.2189 0.2189 0.2120 0.1222 0.1222 0.1130 0.1130 0.0928
0.0928 0.0841 0.0484 0.0484 0.0269 0.0324 0.0324 0.0232 0.0232 0.0092
0.0024 0.0024
free energy = -0.730822896147E+04 energy without entropy= -0.730822749120E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4646
total energy-change (2. order) : 0.1812769E+04 (-0.9910774E+02)
number of electron 416.0000000 magnetization
augmentation part 20.5554537 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 19,
dipolmoment 115.534791 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7898.972303
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -728.389156 eV
added-field ion interaction 1600.794614 eV (added to PSCEN)
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4497
2.7329 2.0490 1.7055 1.3379 0.9240 0.9954 0.9954 0.8133 0.8133 0.7214
0.5171 0.5171 0.4550 0.4550 0.3984 0.3984 0.3566 0.3566 0.2659 0.2659
0.2086 0.2086 0.1662 0.2367 0.1983 0.1983 0.1480 0.1480 0.0880 0.0880
0.1075 0.1075 0.1070 0.0616 0.0468 0.0468 0.0291 0.0082 0.0033 0.0033
0.0212 0.0212 0.0095
free energy = -0.549545972288E+04 energy without entropy= -0.549545776604E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4705
total energy-change (2. order) :-0.4446898E+02 (-0.4347025E+02)
number of electron 416.0000000 magnetization
augmentation part 20.5554537 magnetization
DIPCOR: dipole corrections for dipol
direction 1 min pos 19,
dipolmoment 115.751799 0.000000 0.000000 electrons x Angstroem
Tr[quadrupol] -7900.013969
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -731.127983 eV
added-field ion interaction 1603.708919 eV (added to PSCEN)
free energy = -0.553992870342E+04 energy without entropy= -0.553992867376E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 1.0818
(the norm of the test charge is 1.0000)
1-174.6117 2 -70.1557 3-174.6117 4 -70.1557 5-105.8476
6-141.5395 7-105.8476 8-141.5395 9-174.6117 10 -70.1557
11-174.6117 12 -70.1557 13-105.8476 14-141.5395 15-105.8476
16-141.5395 17-174.6117 18 -70.1557 19-174.6117 20 -70.1557
21-105.8476 22-141.5395 23-105.8476 24-141.5395 25-174.6117
26 -70.1557 27-174.6117 28 -70.1557 29-105.8476 30-141.5395
31-105.8476 32-141.5395 33 -76.8170 34 -41.1251 35-148.2008
36-112.5089 37 -76.8170 38 -41.1251 39-148.2008 40-112.5089
41 -76.8170 42 -41.1251 43-148.2008 44-112.5089 45 -76.8170
46 -41.1251 47-148.2008 48-112.5089
E-fermi : -22.1298 XC(G=0): -5.9121 alpha+bet : -2.2514
Fermi energy: -22.1298372239
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
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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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total augmentation occupancy for first ion, spin component: 1
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------------------------ 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. |
| |
-----------------------------------------------------------------------------