vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.01.15 13:08:05
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = vinyl-trimethoxy-silane break H in OCH3
PREC = Normal
ENCUT = 400.000
IBRION = 2
NSW = 800
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 180
ALGO = Normal (blocked Davidson)
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.77 0.32 0.73
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 2 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 4 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
POSCAR: vinyl-trimethoxy-silane break H in OCH3
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 0.215 0.493 0.535- 20 1.83 19 1.83 21 1.83 2 1.87
2 0.217 0.560 0.470- 7 1.09 3 1.41 1 1.87
3 0.240 0.621 0.482- 8 1.09 9 1.10 2 1.41
4 0.156 0.396 0.569- 10 1.09 12 1.09 11 1.09 19 1.50
5 0.296 0.523 0.485- 14 1.09 15 1.09 20 1.49
6 0.141 0.569 0.515- 16 1.09 17 1.09 18 1.09 21 1.50
7 0.202 0.552 0.421- 2 1.09
8 0.234 0.664 0.451- 3 1.09
9 0.262 0.624 0.527- 3 1.10
10 0.156 0.349 0.596- 4 1.09
11 0.152 0.437 0.604- 4 1.09
12 0.128 0.396 0.533- 4 1.09
13 0.821 0.499 0.485-
14 0.289 0.548 0.438- 5 1.09
15 0.291 0.558 0.526- 5 1.09
16 0.105 0.569 0.512- 6 1.09
17 0.151 0.587 0.564- 6 1.09
18 0.155 0.601 0.477- 6 1.09
19 0.199 0.405 0.532- 4 1.50 1 1.83
20 0.266 0.464 0.493- 5 1.49 1 1.83
21 0.157 0.499 0.506- 6 1.50 1 1.83
LATTYP: Found a simple tetragonal cell.
ALAT = 20.0000000000
C/A-ratio = 1.5000000000
Lattice vectors:
A1 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 20.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The overall configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 12000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
position of ions in fractional coordinates (direct lattice)
0.214909100 0.493046830 0.535064420
0.217246320 0.560099210 0.469943830
0.240147630 0.620632110 0.482388190
0.155854380 0.395992430 0.568504590
0.295966560 0.523005420 0.485085270
0.140824030 0.568630700 0.515392100
0.202214610 0.552041060 0.420829630
0.233663000 0.664481020 0.451362310
0.262040390 0.624282650 0.526500710
0.156158060 0.348925690 0.595851120
0.151512490 0.437314200 0.603576650
0.128371560 0.395933360 0.532799540
0.821269670 0.498899830 0.485240300
0.288685450 0.548000880 0.437973540
0.290703980 0.557770020 0.526331800
0.104619360 0.569478150 0.512185330
0.151247060 0.586593200 0.564363880
0.154862510 0.600815970 0.476653850
0.199290480 0.404589580 0.531877670
0.265516330 0.464429000 0.493211490
0.157114010 0.498587650 0.505912900
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.033333333 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 1.000000000
Length of vectors
0.033333333 0.050000000 0.050000000
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 52
number of dos NEDOS = 301 number of ions NIONS = 21
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = ******
max r-space proj IRMAX = 1373 max aug-charges IRDMAX= 4213
dimension x,y,z NGX = 150 NGY = 98 NGZ = 98
dimension x,y,z NGXF= 300 NGYF= 196 NGZF= 196
support grid NGXF= 300 NGYF= 196 NGZF= 196
ions per type = 1 5 12 3
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.15, 8.15 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.29, 16.29 a.u.
SYSTEM = vinyl-trimethoxy-silane break H in OCH3
POSCAR = vinyl-trimethoxy-silane break H in OCH3
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 48.92 32.61 32.61*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 180; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 800 number of steps for IOM
NBLOCK = 1; KBLOCK = 800 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= -0.206E-25a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 12.01 1.00 16.00
Ionic Valenz
ZVAL = 4.00 4.00 1.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.77 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 54.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.48E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 571.43 3856.19
Fermi-wavevector in a.u.,A,eV,Ry = 0.270279 0.510753 0.993916 0.073051
Thomas-Fermi vector in A = 1.108562
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
conjugate gradient relaxation of ions
charge density and potential will be updated during run
spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 25
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.21490910 0.49304683 0.53506442
0.21724632 0.56009921 0.46994383
0.24014763 0.62063211 0.48238819
0.15585438 0.39599243 0.56850459
0.29596656 0.52300542 0.48508527
0.14082403 0.56863070 0.51539210
0.20221461 0.55204106 0.42082963
0.23366300 0.66448102 0.45136231
0.26204039 0.62428265 0.52650071
0.15615806 0.34892569 0.59585112
0.15151249 0.43731420 0.60357665
0.12837156 0.39593336 0.53279954
0.82126967 0.49889983 0.48524030
0.28868545 0.54800088 0.43797354
0.29070398 0.55777002 0.52633180
0.10461936 0.56947815 0.51218533
0.15124706 0.58659320 0.56436388
0.15486251 0.60081597 0.47665385
0.19929048 0.40458958 0.53187767
0.26551633 0.46442900 0.49321149
0.15711401 0.49858765 0.50591290
position of ions in cartesian coordinates (Angst):
6.44727300 9.86093660 10.70128840
6.51738960 11.20198420 9.39887660
7.20442890 12.41264220 9.64776380
4.67563140 7.91984860 11.37009180
8.87899680 10.46010840 9.70170540
4.22472090 11.37261400 10.30784200
6.06643830 11.04082120 8.41659260
7.00989000 13.28962040 9.02724620
7.86121170 12.48565300 10.53001420
4.68474180 6.97851380 11.91702240
4.54537470 8.74628400 12.07153300
3.85114680 7.91866720 10.65599080
24.63809010 9.97799660 9.70480600
8.66056350 10.96001760 8.75947080
8.72111940 11.15540040 10.52663600
3.13858080 11.38956300 10.24370660
4.53741180 11.73186400 11.28727760
4.64587530 12.01631940 9.53307700
5.97871440 8.09179160 10.63755340
7.96548990 9.28858000 9.86422980
4.71342030 9.97175300 10.11825800
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 217789
maximum and minimum number of plane-waves per node : 217789 217789
maximum number of plane-waves: 217789
maximum index in each direction:
IXMAX= 48 IYMAX= 32 IZMAX= 32
IXMIN= -48 IYMIN= -32 IZMIN= -32
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 196 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 140 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 620648. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1704. kBytes
fftplans : 103494. kBytes
grid : 394665. kBytes
one-center: 129. kBytes
wavefun : 90656. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 65
(NGX =300 NGY =196 NGZ =196)
gives a total of 409825 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 54.0000000 magnetization 21.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1282
Maximum index for augmentation-charges 992 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.077
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 2x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.5079398E+03 (-0.8784914E+03)
number of electron 54.0000000 magnetization 21.0000000
augmentation part 54.0000000 magnetization 21.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4608.30871049
-Hartree energ DENC = -6304.26684759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 171.12196223
PAW double counting = 1690.75319013 -1681.43868334
entropy T*S EENTRO = -0.00529489
eigenvalues EBANDS = -262.71247217
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 507.93975741 eV
energy without entropy = 507.94505230 energy(sigma->0) = 507.94152238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.3034033E+03 (-0.2791280E+03)
number of electron 54.0000000 magnetization 21.0000000
augmentation part 54.0000000 magnetization 21.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4608.30871049
-Hartree energ DENC = -6304.26684759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 171.12196223
PAW double counting = 1690.75319013 -1681.43868334
entropy T*S EENTRO = 0.02225279
eigenvalues EBANDS = -566.14334726
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 204.53643000 eV
energy without entropy = 204.51417721 energy(sigma->0) = 204.52901240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.2406268E+03 (-0.2322384E+03)
number of electron 54.0000000 magnetization 21.0000000
augmentation part 54.0000000 magnetization 21.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4608.30871049
-Hartree energ DENC = -6304.26684759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 171.12196223
PAW double counting = 1690.75319013 -1681.43868334
entropy T*S EENTRO = -0.05360928
eigenvalues EBANDS = -806.69428371
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -36.09036852 eV
energy without entropy = -36.03675924 energy(sigma->0) = -36.07249876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.5516764E+02 (-0.5398577E+02)
number of electron 54.0000000 magnetization 21.0000000
augmentation part 54.0000000 magnetization 21.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4608.30871049
-Hartree energ DENC = -6304.26684759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 171.12196223
PAW double counting = 1690.75319013 -1681.43868334
entropy T*S EENTRO = 0.00674917
eigenvalues EBANDS = -861.92227743
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25800379 eV
energy without entropy = -91.26475295 energy(sigma->0) = -91.26025351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 312
total energy-change (2. order) :-0.2270107E+01 (-0.2256932E+01)
number of electron 53.9999997 magnetization 19.7225422
augmentation part 2.7517440 magnetization 17.8398236
Broyden mixing:
rms(total) = 0.30032E+01 rms(broyden)= 0.30012E+01
rms(prec ) = 0.30612E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4608.30871049
-Hartree energ DENC = -6304.26684759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 171.12196223
PAW double counting = 1690.75319013 -1681.43868334
entropy T*S EENTRO = 0.00581952
eigenvalues EBANDS = -864.19145433
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.52811034 eV
energy without entropy = -93.53392986 energy(sigma->0) = -93.53005018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) : 0.5324246E+02 (-0.1331626E+02)
number of electron 53.9999986 magnetization 18.5798433
augmentation part 2.4261617 magnetization 15.6962533
Broyden mixing:
rms(total) = 0.14512E+01 rms(broyden)= 0.14503E+01
rms(prec ) = 0.14804E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8887
0.8887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4608.30871049
-Hartree energ DENC = -6420.07795218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 224.09816330
PAW double counting = 2475.23965833 -2466.97930742
entropy T*S EENTRO = -0.03424185
eigenvalues EBANDS = -747.01987394
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -40.28565072 eV
energy without entropy = -40.25140887 energy(sigma->0) = -40.27423677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.2563861E+02 (-0.2966298E+01)
number of electron 53.9999982 magnetization 17.4199063
augmentation part 2.2982148 magnetization 14.6752580
Broyden mixing:
rms(total) = 0.89122E+00 rms(broyden)= 0.89083E+00
rms(prec ) = 0.90517E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9187
1.0603 0.7771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4608.30871049
-Hartree energ DENC = -6473.28771375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.06308554
PAW double counting = 3118.48146318 -3110.52189647
entropy T*S EENTRO = -0.03427668
eigenvalues EBANDS = -701.11282124
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.92425638 eV
energy without entropy = -65.88997970 energy(sigma->0) = -65.91283082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.8153923E+01 (-0.4316419E+00)
number of electron 53.9999985 magnetization 15.7485731
augmentation part 2.3346083 magnetization 13.4043397
Broyden mixing:
rms(total) = 0.59416E+00 rms(broyden)= 0.59397E+00
rms(prec ) = 0.60387E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1302
1.7727 0.9668 0.6511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4608.30871049
-Hartree energ DENC = -6494.67793299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 200.59567870
PAW double counting = 3504.16707458 -3496.04595420
entropy T*S EENTRO = 0.00748788
eigenvalues EBANDS = -682.61243686
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -74.07817985 eV
energy without entropy = -74.08566773 energy(sigma->0) = -74.08067581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.1240835E+02 (-0.4525926E+00)
number of electron 53.9999985 magnetization 14.6195498
augmentation part 2.3067352 magnetization 12.5224169
Broyden mixing:
rms(total) = 0.35932E+00 rms(broyden)= 0.35903E+00
rms(prec ) = 0.36333E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1061
2.0189 1.0039 0.7904 0.6110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4608.30871049
-Hartree energ DENC = -6520.72330531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.69995538
PAW double counting = 3872.76975642 -3864.59072168
entropy T*S EENTRO = 0.03147072
eigenvalues EBANDS = -660.16158726
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.48652870 eV
energy without entropy = -86.51799942 energy(sigma->0) = -86.49701894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.5482296E+01 (-0.1689857E+00)
number of electron 53.9999984 magnetization 13.5497888
augmentation part 2.2819453 magnetization 11.4611034
Broyden mixing:
rms(total) = 0.28488E+00 rms(broyden)= 0.28468E+00
rms(prec ) = 0.28902E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1481
2.0451 1.4525 0.7975 0.7975 0.6478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4608.30871049
-Hartree energ DENC = -6527.70697814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 187.75080337
PAW double counting = 3941.32372235 -3933.09662493
entropy T*S EENTRO = 0.03489207
eigenvalues EBANDS = -654.76254210
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.96882435 eV
energy without entropy = -92.00371642 energy(sigma->0) = -91.98045504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2944858E+01 (-0.1432794E+00)
number of electron 53.9999987 magnetization 12.9861201
augmentation part 2.2910688 magnetization 10.9366740
Broyden mixing:
rms(total) = 0.28622E+00 rms(broyden)= 0.28580E+00
rms(prec ) = 0.29144E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0349
2.1468 1.5226 0.7077 0.7077 0.5621 0.5621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4608.30871049
-Hartree energ DENC = -6527.98361191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.50807691
PAW double counting = 3927.37704035 -3919.09627733
entropy T*S EENTRO = 0.03135191
eigenvalues EBANDS = -655.23816509
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.91368211 eV
energy without entropy = -94.94503402 energy(sigma->0) = -94.92413275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.1168606E+01 (-0.2597152E-01)
number of electron 53.9999986 magnetization 11.2564040
augmentation part 2.2807722 magnetization 9.2182070
Broyden mixing:
rms(total) = 0.20685E+00 rms(broyden)= 0.20682E+00
rms(prec ) = 0.20945E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1452
2.1940 2.1940 0.8449 0.8449 0.6360 0.6511 0.6511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4608.30871049
-Hartree energ DENC = -6529.38676811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 184.56949204
PAW double counting = 3922.74707171 -3914.46257447
entropy T*S EENTRO = 0.02500126
eigenvalues EBANDS = -654.06241381
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.08228835 eV
energy without entropy = -96.10728961 energy(sigma->0) = -96.09062211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.3517740E+01 (-0.1472745E+00)
number of electron 53.9999985 magnetization 9.7251898
augmentation part 2.2790121 magnetization 7.6985822
Broyden mixing:
rms(total) = 0.17227E+00 rms(broyden)= 0.17181E+00
rms(prec ) = 0.17508E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2159
2.6154 2.6154 0.9737 0.9737 0.7997 0.6234 0.5631 0.5631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4608.30871049
-Hartree energ DENC = -6529.91524756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 181.54208697
PAW double counting = 3871.80951316 -3863.48481095
entropy T*S EENTRO = 0.02344442
eigenvalues EBANDS = -654.06291700
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.60002794 eV
energy without entropy = -99.62347235 energy(sigma->0) = -99.60784274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1843077E+01 (-0.7039275E-01)
number of electron 53.9999986 magnetization 8.4943172
augmentation part 2.2745559 magnetization 6.4844047
Broyden mixing:
rms(total) = 0.11241E+00 rms(broyden)= 0.11222E+00
rms(prec ) = 0.11339E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3107
3.7529 2.4991 1.2757 0.9076 0.9076 0.6495 0.6495 0.5773 0.5773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4608.30871049
-Hartree energ DENC = -6531.78689697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 179.98392488
PAW double counting = 3857.77529423 -3849.44897671
entropy T*S EENTRO = 0.01869666
eigenvalues EBANDS = -652.47304978
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.44310465 eV
energy without entropy = -101.46180131 energy(sigma->0) = -101.44933687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.9254881E+00 (-0.2387632E-01)
number of electron 53.9999986 magnetization 7.0299272
augmentation part 2.2741646 magnetization 5.0356455
Broyden mixing:
rms(total) = 0.82201E-01 rms(broyden)= 0.82065E-01
rms(prec ) = 0.82720E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4446
5.2244 2.2821 1.7359 0.9694 0.8854 0.8854 0.5817 0.5817 0.6779 0.6221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4608.30871049
-Hartree energ DENC = -6532.12248598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 179.11446325
PAW double counting = 3848.87792820 -3840.55092683
entropy T*S EENTRO = 0.01612974
eigenvalues EBANDS = -652.19160413
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.36859271 eV
energy without entropy = -102.38472245 energy(sigma->0) = -102.37396929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.8768782E+00 (-0.1077987E-01)
number of electron 53.9999986 magnetization 6.2402088
augmentation part 2.2719610 magnetization 4.2544823
Broyden mixing:
rms(total) = 0.60851E-01 rms(broyden)= 0.60774E-01
rms(prec ) = 0.61301E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4743
5.7330 2.1221 2.1221 1.0544 0.9953 0.9953 0.5816 0.5816 0.7088 0.7088
0.6144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4608.30871049
-Hartree energ DENC = -6531.94977529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 178.22397919
PAW double counting = 3845.81338496 -3837.48798096
entropy T*S EENTRO = 0.01421599
eigenvalues EBANDS = -652.34719783
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.24547091 eV
energy without entropy = -103.25968690 energy(sigma->0) = -103.25020957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.4467839E+00 (-0.1536209E-02)
number of electron 53.9999986 magnetization 5.2914817
augmentation part 2.2707082 magnetization 3.3063226
Broyden mixing:
rms(total) = 0.48395E-01 rms(broyden)= 0.48389E-01
rms(prec ) = 0.48720E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5329
6.3276 2.3700 2.3700 1.3246 1.0043 1.0043 0.5815 0.5815 0.7659 0.7659
0.6222 0.6772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4608.30871049
-Hartree energ DENC = -6531.46269997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 177.76674195
PAW double counting = 3848.82598547 -3840.49879109
entropy T*S EENTRO = 0.01464053
eigenvalues EBANDS = -652.82603471
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.69225478 eV
energy without entropy = -103.70689531 energy(sigma->0) = -103.69713496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.4451383E+00 (-0.1106846E-02)
number of electron 53.9999986 magnetization 4.2830082
augmentation part 2.2713280 magnetization 2.2982385
Broyden mixing:
rms(total) = 0.36426E-01 rms(broyden)= 0.36418E-01
rms(prec ) = 0.36672E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6213
7.3391 2.6986 2.4826 1.5794 1.1412 0.9814 0.9814 0.5810 0.5810 0.7257
0.7257 0.6302 0.6302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4608.30871049
-Hartree energ DENC = -6530.43865258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 177.29206340
PAW double counting = 3848.55114932 -3840.22015327
entropy T*S EENTRO = 0.01447025
eigenvalues EBANDS = -653.82417324
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.13739309 eV
energy without entropy = -104.15186333 energy(sigma->0) = -104.14221650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3611513E+00 (-0.7698079E-03)
number of electron 53.9999986 magnetization 3.5424392
augmentation part 2.2703903 magnetization 1.5564602
Broyden mixing:
rms(total) = 0.26790E-01 rms(broyden)= 0.26782E-01
rms(prec ) = 0.27042E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7333
8.4884 3.6198 2.1814 2.1814 1.2127 0.9851 0.9851 0.5813 0.5813 0.7205
0.7205 0.7451 0.6212 0.6426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4608.30871049
-Hartree energ DENC = -6529.67544442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 176.91075180
PAW double counting = 3849.69206361 -3841.36106052
entropy T*S EENTRO = 0.01431207
eigenvalues EBANDS = -654.56706995
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.49854437 eV
energy without entropy = -104.51285645 energy(sigma->0) = -104.50331506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1725340E+00 (-0.3470300E-03)
number of electron 53.9999986 magnetization 3.0804231
augmentation part 2.2706725 magnetization 1.0935283
Broyden mixing:
rms(total) = 0.17873E-01 rms(broyden)= 0.17866E-01
rms(prec ) = 0.18053E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8330
9.8518 4.3066 2.2395 2.2395 1.3616 1.0501 0.9467 0.9467 0.5812 0.5812
0.7130 0.7130 0.7160 0.6243 0.6243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4608.30871049
-Hartree energ DENC = -6528.97194425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 176.72195633
PAW double counting = 3849.71705469 -3841.38570778
entropy T*S EENTRO = 0.01457582
eigenvalues EBANDS = -655.25491622
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.67107837 eV
energy without entropy = -104.68565419 energy(sigma->0) = -104.67593697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.7693163E-01 (-0.1243216E-03)
number of electron 53.9999986 magnetization 2.7660727
augmentation part 2.2709877 magnetization 0.7798328
Broyden mixing:
rms(total) = 0.16193E-01 rms(broyden)= 0.16183E-01
rms(prec ) = 0.16506E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8370
10.4022 4.4411 2.2645 2.2645 1.5861 1.2531 0.5813 0.5813 0.9396 0.9396
0.7005 0.7005 0.7562 0.7075 0.6190 0.6548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4608.30871049
-Hartree energ DENC = -6528.63014588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 176.64325762
PAW double counting = 3849.77464057 -3841.44467082
entropy T*S EENTRO = 0.01447460
eigenvalues EBANDS = -655.59346913
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.74801000 eV
energy without entropy = -104.76248460 energy(sigma->0) = -104.75283487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.3443841E-01 (-0.1083953E-03)
number of electron 53.9999986 magnetization 2.5130416
augmentation part 2.2704792 magnetization 0.5274892
Broyden mixing:
rms(total) = 0.10203E-01 rms(broyden)= 0.10195E-01
rms(prec ) = 0.10300E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9106
11.2274 4.9257 2.4120 2.4120 2.1749 1.3369 0.5812 0.5812 0.9451 0.9451
0.7024 0.7024 0.8149 0.8149 0.6124 0.6462 0.6462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4608.30871049
-Hartree energ DENC = -6528.54566424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 176.61474686
PAW double counting = 3850.15251645 -3841.82458644
entropy T*S EENTRO = 0.01428648
eigenvalues EBANDS = -655.68165055
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.78244841 eV
energy without entropy = -104.79673489 energy(sigma->0) = -104.78721057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2565789E-01 (-0.4187885E-04)
number of electron 53.9999986 magnetization 2.3233972
augmentation part 2.2705354 magnetization 0.3380514
Broyden mixing:
rms(total) = 0.80003E-02 rms(broyden)= 0.79950E-02
rms(prec ) = 0.81317E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9538
11.8333 5.5110 2.8058 2.2987 2.2987 1.2359 1.2359 0.5812 0.5812 0.7218
0.7218 0.8664 0.8664 0.8981 0.7857 0.6872 0.6192 0.6192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4608.30871049
-Hartree energ DENC = -6528.38348989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 176.59195624
PAW double counting = 3850.58656922 -3842.25876140
entropy T*S EENTRO = 0.01423182
eigenvalues EBANDS = -655.84651533
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.80810630 eV
energy without entropy = -104.82233812 energy(sigma->0) = -104.81285024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.4864461E-02 (-0.2380427E-04)
number of electron 53.9999986 magnetization 2.2094062
augmentation part 2.2708892 magnetization 0.2239314
Broyden mixing:
rms(total) = 0.52823E-02 rms(broyden)= 0.52800E-02
rms(prec ) = 0.53411E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0124
12.4965 6.2481 3.3104 2.1952 2.1952 1.6693 1.3578 0.5812 0.5812 0.9471
0.9471 0.7176 0.7176 0.8106 0.8106 0.7075 0.7075 0.6173 0.6179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4608.30871049
-Hartree energ DENC = -6528.19094333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 176.58677417
PAW double counting = 3850.62648409 -3842.29778780
entropy T*S EENTRO = 0.01431538
eigenvalues EBANDS = -656.03971631
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.81297077 eV
energy without entropy = -104.82728614 energy(sigma->0) = -104.81774256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) : 0.2623431E-02 (-0.8544576E-05)
number of electron 53.9999986 magnetization 2.1270402
augmentation part 2.2707005 magnetization 0.1413041
Broyden mixing:
rms(total) = 0.39120E-02 rms(broyden)= 0.39105E-02
rms(prec ) = 0.39551E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0475
12.9682 6.7329 3.6797 2.2130 2.2130 1.8586 1.3859 1.0689 1.0689 0.5812
0.5812 0.8762 0.8762 0.7112 0.7112 0.7535 0.7535 0.6794 0.6130 0.6252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4608.30871049
-Hartree energ DENC = -6528.10111985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 176.58990254
PAW double counting = 3850.24834583 -3841.91962562
entropy T*S EENTRO = 0.01439480
eigenvalues EBANDS = -656.13014808
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.81034733 eV
energy without entropy = -104.82474213 energy(sigma->0) = -104.81514560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.5819855E-02 (-0.5653635E-05)
number of electron 53.9999986 magnetization 2.0684933
augmentation part 2.2706759 magnetization 0.0826166
Broyden mixing:
rms(total) = 0.27325E-02 rms(broyden)= 0.27321E-02
rms(prec ) = 0.27677E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0848
13.4263 7.1287 4.0966 2.3987 2.3987 1.7994 1.5880 1.3993 0.5812 0.5812
0.9641 0.9641 0.7126 0.7126 0.7891 0.7891 0.8261 0.7286 0.6581 0.6250
0.6130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4608.30871049
-Hartree energ DENC = -6528.04620436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 176.58405150
PAW double counting = 3850.16650541 -3841.83753031
entropy T*S EENTRO = 0.01435602
eigenvalues EBANDS = -656.18524848
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.81616719 eV
energy without entropy = -104.83052321 energy(sigma->0) = -104.82095253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.8789252E-02 (-0.6954401E-05)
number of electron 53.9999986 magnetization 2.0348616
augmentation part 2.2707596 magnetization 0.0490728
Broyden mixing:
rms(total) = 0.19340E-02 rms(broyden)= 0.19319E-02
rms(prec ) = 0.19656E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1316
13.8434 7.6893 4.6400 2.5734 2.2565 2.2565 1.4936 1.4936 1.0780 1.0780
0.5812 0.5812 0.8908 0.8908 0.7093 0.7093 0.7738 0.7738 0.6960 0.6446
0.6322 0.6105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4608.30871049
-Hartree energ DENC = -6528.01323996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 176.57420061
PAW double counting = 3850.10992691 -3841.78079901
entropy T*S EENTRO = 0.01437900
eigenvalues EBANDS = -656.21732704
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.82495644 eV
energy without entropy = -104.83933544 energy(sigma->0) = -104.82974944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1020790E-01 (-0.3509565E-05)
number of electron 53.9999986 magnetization 2.0202159
augmentation part 2.2708151 magnetization 0.0345304
Broyden mixing:
rms(total) = 0.14187E-02 rms(broyden)= 0.14182E-02
rms(prec ) = 0.14493E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1491
14.1355 8.2094 4.9776 2.8836 2.2417 2.2417 1.5745 1.5745 1.3167 0.5812
0.5812 0.9659 0.9659 0.7137 0.7137 0.7787 0.7787 0.8658 0.7755 0.6117
0.6249 0.6582 0.6582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4608.30871049
-Hartree energ DENC = -6528.00028661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 176.56344810
PAW double counting = 3849.96057196 -3841.63154366
entropy T*S EENTRO = 0.01439327
eigenvalues EBANDS = -656.22965044
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.83516434 eV
energy without entropy = -104.84955761 energy(sigma->0) = -104.83996210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.7659671E-02 (-0.1248814E-05)
number of electron 53.9999986 magnetization 2.0097009
augmentation part 2.2707694 magnetization 0.0240350
Broyden mixing:
rms(total) = 0.83373E-03 rms(broyden)= 0.83303E-03
rms(prec ) = 0.84397E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1581
14.3308 8.5119 5.2341 3.0943 2.2580 2.2580 1.7612 1.7612 1.1438 1.1438
0.5812 0.5812 1.0170 0.9136 0.9136 0.7135 0.7135 0.7941 0.7941 0.7378
0.6673 0.6137 0.6174 0.6403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4608.30871049
-Hartree energ DENC = -6528.01039288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 176.55656559
PAW double counting = 3850.07294118 -3841.74408094
entropy T*S EENTRO = 0.01437162
eigenvalues EBANDS = -656.22013163
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.84282401 eV
energy without entropy = -104.85719563 energy(sigma->0) = -104.84761455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.6924200E-02 (-0.1153268E-05)
number of electron 53.9999986 magnetization 2.0031623
augmentation part 2.2707217 magnetization 0.0174874
Broyden mixing:
rms(total) = 0.59442E-03 rms(broyden)= 0.59353E-03
rms(prec ) = 0.60602E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1803
14.4942 8.8281 5.5398 3.4676 2.3597 2.3597 1.8998 1.4936 1.4793 1.4793
0.5812 0.5812 0.9978 0.9978 0.7135 0.7135 0.8056 0.8056 0.8303 0.8303
0.7152 0.6763 0.6245 0.6245 0.6084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4608.30871049
-Hartree energ DENC = -6528.01988622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 176.55017889
PAW double counting = 3850.20190741 -3841.87319449
entropy T*S EENTRO = 0.01435738
eigenvalues EBANDS = -656.21101422
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.84974821 eV
energy without entropy = -104.86410559 energy(sigma->0) = -104.85453401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.4521568E-02 (-0.1047733E-05)
number of electron 53.9999986 magnetization 1.9998039
augmentation part 2.2707601 magnetization 0.0141008
Broyden mixing:
rms(total) = 0.38649E-03 rms(broyden)= 0.38458E-03
rms(prec ) = 0.39270E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2076
14.6435 9.2014 5.9344 4.0019 2.5066 2.5066 1.9170 1.7247 1.7247 0.5812
0.5812 1.0355 1.0355 0.9884 0.9884 0.7136 0.7136 0.8278 0.8278 0.8452
0.8452 0.7282 0.6599 0.6095 0.6281 0.6281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4608.30871049
-Hartree energ DENC = -6528.01824633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 176.54549359
PAW double counting = 3850.21236304 -3841.88362191
entropy T*S EENTRO = 0.01436272
eigenvalues EBANDS = -656.21252393
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.85426978 eV
energy without entropy = -104.86863250 energy(sigma->0) = -104.85905736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2069121E-02 (-0.4704065E-06)
number of electron 53.9999986 magnetization 1.9986610
augmentation part 2.2707725 magnetization 0.0129319
Broyden mixing:
rms(total) = 0.24171E-03 rms(broyden)= 0.24119E-03
rms(prec ) = 0.24760E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2083
14.7337 9.4551 6.2242 4.2864 2.5640 2.5640 1.8930 1.8930 1.7173 1.1734
1.1734 0.5812 0.5812 1.0234 1.0234 0.7132 0.7132 0.8149 0.8149 0.8409
0.8409 0.7316 0.7316 0.6669 0.6109 0.6230 0.6342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4608.30871049
-Hartree energ DENC = -6528.02022449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 176.54348130
PAW double counting = 3850.19599059 -3841.86723569
entropy T*S EENTRO = 0.01436477
eigenvalues EBANDS = -656.21061842
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.85633890 eV
energy without entropy = -104.87070367 energy(sigma->0) = -104.86112716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.9483402E-03 (-0.2365132E-06)
number of electron 53.9999986 magnetization 1.9979947
augmentation part 2.2707538 magnetization 0.0122659
Broyden mixing:
rms(total) = 0.12831E-03 rms(broyden)= 0.12728E-03
rms(prec ) = 0.13118E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2165
14.8075 9.6903 6.5330 4.5302 2.6407 2.6407 2.0901 2.0901 1.4775 1.4775
1.3160 0.5812 0.5812 1.0293 1.0293 0.7136 0.7136 0.8759 0.8759 0.8251
0.8251 0.7752 0.7055 0.7055 0.6107 0.6266 0.6470 0.6470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4608.30871049
-Hartree energ DENC = -6528.02333606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 176.54260822
PAW double counting = 3850.18389304 -3841.85514665
entropy T*S EENTRO = 0.01436377
eigenvalues EBANDS = -656.20757260
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.85728724 eV
energy without entropy = -104.87165101 energy(sigma->0) = -104.86207517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.6029776E-03 (-0.1318053E-06)
number of electron 53.9999986 magnetization 1.9978097
augmentation part 2.2707471 magnetization 0.0120920
Broyden mixing:
rms(total) = 0.80106E-04 rms(broyden)= 0.79783E-04
rms(prec ) = 0.83229E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2037
14.8420 9.8407 6.7167 4.6804 3.0173 2.3608 2.3608 1.8215 1.8215 1.5953
0.5812 0.5812 1.1231 1.1231 0.9799 0.9799 0.7135 0.7135 0.8148 0.8148
0.8667 0.8417 0.8417 0.6918 0.6918 0.6097 0.6297 0.6297 0.6234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4608.30871049
-Hartree energ DENC = -6528.02492700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 176.54195910
PAW double counting = 3850.17304366 -3841.84427959
entropy T*S EENTRO = 0.01436142
eigenvalues EBANDS = -656.20595085
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.85789022 eV
energy without entropy = -104.87225164 energy(sigma->0) = -104.86267736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1614757E-03 (-0.4487090E-07)
number of electron 53.9999986 magnetization 1.9977596
augmentation part 2.2707521 magnetization 0.0120475
Broyden mixing:
rms(total) = 0.46023E-04 rms(broyden)= 0.45895E-04
rms(prec ) = 0.48735E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1893
14.8533 9.9054 6.7853 4.7527 3.0493 2.4419 2.4419 1.9732 1.9732 1.5337
1.1681 1.1681 0.5812 0.5812 0.9991 0.9991 0.9879 0.7136 0.7136 0.8126
0.8126 0.8521 0.8521 0.8383 0.7206 0.6643 0.6383 0.6383 0.6131 0.6131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4608.30871049
-Hartree energ DENC = -6528.02530257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 176.54174755
PAW double counting = 3850.17505179 -3841.84627302
entropy T*S EENTRO = 0.01436053
eigenvalues EBANDS = -656.20553901
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.85805170 eV
energy without entropy = -104.87241222 energy(sigma->0) = -104.86283854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1194366E-03 (-0.2217089E-07)
number of electron 53.9999986 magnetization 1.9977181
augmentation part 2.2707568 magnetization 0.0120069
Broyden mixing:
rms(total) = 0.23930E-04 rms(broyden)= 0.23759E-04
rms(prec ) = 0.26277E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1829
14.8609 9.9510 6.8529 4.8390 3.1729 2.4756 2.4756 2.0757 2.0757 1.5893
1.3870 1.3870 0.5812 0.5812 0.9939 0.9939 1.0652 0.7136 0.7136 0.8890
0.8890 0.8129 0.8129 0.8546 0.7274 0.7274 0.6541 0.6541 0.6107 0.6202
0.6329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4608.30871049
-Hartree energ DENC = -6528.02575229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 176.54160178
PAW double counting = 3850.17435887 -3841.84558105
entropy T*S EENTRO = 0.01436034
eigenvalues EBANDS = -656.20506183
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.85817113 eV
energy without entropy = -104.87253148 energy(sigma->0) = -104.86295792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.7852474E-04 (-0.1376377E-07)
number of electron 53.9999986 magnetization 1.9977002
augmentation part 2.2707565 magnetization 0.0119876
Broyden mixing:
rms(total) = 0.16312E-04 rms(broyden)= 0.16279E-04
rms(prec ) = 0.18029E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1594
14.8639 9.9727 6.8965 4.9037 3.4455 2.4975 2.4975 2.2012 1.8176 1.8176
1.5050 1.1577 1.1577 1.0521 1.0521 0.5812 0.5812 0.7136 0.7136 0.9091
0.9091 0.8085 0.8085 0.8942 0.7422 0.7422 0.6734 0.6734 0.6560 0.6090
0.6234 0.6234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4608.30871049
-Hartree energ DENC = -6528.02638737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 176.54151343
PAW double counting = 3850.17019552 -3841.84142002
entropy T*S EENTRO = 0.01436065
eigenvalues EBANDS = -656.20441491
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.85824966 eV
energy without entropy = -104.87261031 energy(sigma->0) = -104.86303654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2049471E-04 (-0.4789591E-08)
number of electron 53.9999986 magnetization 1.9976935
augmentation part 2.2707557 magnetization 0.0119797
Broyden mixing:
rms(total) = 0.11606E-04 rms(broyden)= 0.11574E-04
rms(prec ) = 0.13229E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1289
14.8646 9.9786 6.9084 4.9243 3.5199 2.5665 2.5665 1.9798 1.8675 1.8675
1.5839 1.1849 1.1849 0.5812 0.5812 1.0576 1.0576 0.9786 0.9196 0.9196
0.7137 0.7137 0.8116 0.8116 0.7790 0.7790 0.7248 0.6659 0.6659 0.6107
0.6185 0.6339 0.6339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4608.30871049
-Hartree energ DENC = -6528.02673531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 176.54150169
PAW double counting = 3850.17143061 -3841.84265617
entropy T*S EENTRO = 0.01436087
eigenvalues EBANDS = -656.20407486
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.85827015 eV
energy without entropy = -104.87263102 energy(sigma->0) = -104.86305711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1081064E-04 (-0.2038789E-08)
number of electron 53.9999986 magnetization 1.9976898
augmentation part 2.2707555 magnetization 0.0119752
Broyden mixing:
rms(total) = 0.53960E-05 rms(broyden)= 0.53706E-05
rms(prec ) = 0.72876E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1247
14.8657 9.9833 6.9256 4.9586 3.6629 2.6014 2.6014 1.8841 1.8841 1.8372
1.8372 1.4506 1.4506 0.5812 0.5812 1.0381 1.0381 1.1103 0.9711 0.9711
0.7136 0.7136 0.8124 0.8124 0.8346 0.8346 0.7308 0.7308 0.6675 0.6675
0.6113 0.6148 0.6303 0.6303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4608.30871049
-Hartree energ DENC = -6528.02707794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 176.54149960
PAW double counting = 3850.17409747 -3841.84532377
entropy T*S EENTRO = 0.01436088
eigenvalues EBANDS = -656.20374025
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.85828096 eV
energy without entropy = -104.87264185 energy(sigma->0) = -104.86306792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1403754E-04 (-0.1561302E-08)
number of electron 53.9999986 magnetization 1.9976874
augmentation part 2.2707555 magnetization 0.0119728
Broyden mixing:
rms(total) = 0.47785E-05 rms(broyden)= 0.47467E-05
rms(prec ) = 0.58420E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1067
14.8662 9.9856 6.9401 4.9877 3.8485 2.4944 2.4792 2.4792 1.9150 1.9150
1.8388 1.4064 1.2835 1.2835 0.5812 0.5812 1.0192 1.0192 0.9629 0.9629
0.9488 0.7136 0.7136 0.8141 0.8141 0.8094 0.8094 0.7728 0.6782 0.6782
0.6107 0.6156 0.6332 0.6332 0.6394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4608.30871049
-Hartree energ DENC = -6528.02758769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 176.54148884
PAW double counting = 3850.17548218 -3841.84671082
entropy T*S EENTRO = 0.01436082
eigenvalues EBANDS = -656.20323137
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.85829500 eV
energy without entropy = -104.87265582 energy(sigma->0) = -104.86308194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2620285E-05 (-0.5433646E-09)
number of electron 53.9999986 magnetization 1.9976874
augmentation part 2.2707555 magnetization 0.0119728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4608.30871049
-Hartree energ DENC = -6528.02779095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 176.54148515
PAW double counting = 3850.17495563 -3841.84618480
entropy T*S EENTRO = 0.01436085
eigenvalues EBANDS = -656.20302654
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.85829762 eV
energy without entropy = -104.87265847 energy(sigma->0) = -104.86308457
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3832 2 -59.4591 3 -59.2586 4 -58.9687 5 -60.4429
6 -59.3910 7 -42.6897 8 -42.5957 9 -42.7358 10 -41.5416
11 -41.7594 12 -41.3434 13 -19.2867 14 -42.8909 15 -43.0525
16 -41.9807 17 -42.1839 18 -42.1115 19 -79.6796 20 -80.8419
21 -80.0697
E-fermi : -5.0354 XC(G=0): -0.2623 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.8710 1.00000
2 -24.3684 1.00000
3 -23.3641 1.00000
4 -19.2761 1.00000
5 -16.7800 1.00000
6 -16.6047 1.00000
7 -16.0361 1.00000
8 -14.8001 1.00000
9 -13.2444 1.00000
10 -11.7190 1.00000
11 -11.5186 1.00000
12 -11.3105 1.00000
13 -10.9339 1.00000
14 -10.6401 1.00000
15 -10.2981 1.00000
16 -10.0726 1.00000
17 -9.8508 1.00000
18 -9.4010 1.00000
19 -9.2214 1.00000
20 -8.4911 1.00000
21 -7.7043 1.00000
22 -7.5138 1.00000
23 -7.1992 1.00000
24 -6.7095 1.00000
25 -6.4147 1.00000
26 -6.1481 1.00000
27 -5.5903 1.00031
28 -5.2085 1.00497
29 -4.8608 -0.00645
30 -2.0917 -0.00000
31 -0.6592 -0.00000
32 -0.4156 -0.00000
33 -0.2405 -0.00000
34 -0.0225 -0.00000
35 0.0484 -0.00000
36 0.1368 -0.00000
37 0.2011 -0.00000
38 0.2601 -0.00000
39 0.2966 0.00000
40 0.3286 0.00000
41 0.3535 0.00000
42 0.3820 0.00000
43 0.4078 0.00000
44 0.4471 0.00000
45 0.4608 0.00000
46 0.4721 0.00000
47 0.5095 0.00000
48 0.5544 0.00000
49 0.5595 0.00000
50 0.5919 0.00000
51 0.6142 0.00000
52 0.6633 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.8574 1.00000
2 -24.3973 1.00000
3 -23.3192 1.00000
4 -19.2699 1.00000
5 -16.6281 1.00000
6 -16.4610 1.00000
7 -15.9445 1.00000
8 -14.7820 1.00000
9 -13.0892 1.00000
10 -11.6645 1.00000
11 -11.4490 1.00000
12 -11.2619 1.00000
13 -10.8916 1.00000
14 -10.6071 1.00000
15 -10.2639 1.00000
16 -10.0389 1.00000
17 -9.7952 1.00000
18 -9.3391 1.00000
19 -9.2133 1.00000
20 -8.2882 1.00000
21 -7.5956 1.00000
22 -7.1310 1.00000
23 -6.6624 1.00000
24 -6.4709 1.00000
25 -5.9535 1.00000
26 -5.5354 1.00116
27 -4.1804 -0.00000
28 -3.5899 -0.00000
29 -2.0685 -0.00000
30 -0.5776 -0.00000
31 -0.2986 -0.00000
32 -0.1435 -0.00000
33 0.0314 -0.00000
34 0.1382 -0.00000
35 0.2335 -0.00000
36 0.2553 -0.00000
37 0.3053 0.00000
38 0.3733 0.00000
39 0.4418 0.00000
40 0.4706 0.00000
41 0.4832 0.00000
42 0.4914 0.00000
43 0.5243 0.00000
44 0.5259 0.00000
45 0.5782 0.00000
46 0.5827 0.00000
47 0.6074 0.00000
48 0.6211 0.00000
49 0.6609 0.00000
50 0.6855 0.00000
51 0.7007 0.00000
52 0.7495 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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.698 27.491 0.007 0.025 0.009 0.013 0.047 0.016
27.491 38.371 0.010 0.035 0.012 0.017 0.065 0.023
0.007 0.010 4.357 0.003 0.000 8.129 0.006 0.000
0.025 0.035 0.003 4.365 0.000 0.006 8.143 0.001
0.009 0.012 0.000 0.000 4.357 0.000 0.001 8.130
0.013 0.017 8.129 0.006 0.000 15.177 0.010 -0.000
0.047 0.065 0.006 8.143 0.001 0.010 15.203 0.001
0.016 0.023 0.000 0.001 8.130 -0.000 0.001 15.179
pseudopotential strength for first ion, spin component: 2
19.650 27.424 0.002 0.014 0.006 0.003 0.026 0.012
27.424 38.278 0.002 0.020 0.009 0.003 0.037 0.016
0.002 0.002 4.338 -0.001 -0.001 8.095 -0.002 -0.001
0.014 0.020 -0.001 4.339 -0.001 -0.002 8.096 -0.001
0.006 0.009 -0.001 -0.001 4.340 -0.001 -0.001 8.097
0.003 0.003 8.095 -0.002 -0.001 15.113 -0.003 -0.003
0.026 0.037 -0.002 8.096 -0.001 -0.003 15.116 -0.002
0.012 0.016 -0.001 -0.001 8.097 -0.003 -0.002 15.118
total augmentation occupancy for first ion, spin component: 1
7.045 -3.329 -0.414 -2.076 -0.330 0.183 0.747 0.133
-3.329 1.886 0.440 1.326 0.211 -0.146 -0.406 -0.074
-0.414 0.440 3.837 -0.632 -0.030 -1.090 0.211 0.030
-2.076 1.326 -0.632 2.511 -0.227 0.204 -0.613 0.082
-0.330 0.211 -0.030 -0.227 3.774 0.027 0.079 -1.147
0.183 -0.146 -1.090 0.204 0.027 0.334 -0.062 -0.012
0.747 -0.406 0.211 -0.613 0.079 -0.062 0.178 -0.027
0.133 -0.074 0.030 0.082 -1.147 -0.012 -0.027 0.371
total augmentation occupancy for first ion, spin component: 2
0.379 -0.205 0.021 -0.008 0.017 -0.011 -0.006 -0.006
-0.205 0.151 0.055 0.166 0.011 -0.003 -0.017 0.001
0.021 0.055 0.121 0.178 0.014 -0.028 -0.013 -0.000
-0.008 0.166 0.178 0.493 0.014 -0.016 -0.051 0.002
0.017 0.011 0.014 0.014 0.085 -0.001 0.001 -0.027
-0.011 -0.003 -0.028 -0.016 -0.001 0.008 0.001 -0.000
-0.006 -0.017 -0.013 -0.051 0.001 0.001 0.006 -0.001
-0.006 0.001 -0.000 0.002 -0.027 -0.000 -0.001 0.009
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1475.15396 2537.40908 595.74513 234.69082 -570.96000 -428.34983
Hartree 2010.61159 3029.57929 1487.83825 155.66644 -465.32839 -363.54380
E(xc) -212.38371 -212.11641 -213.43061 0.26444 -0.19576 -0.02725
Local -4050.03634 -6126.43073 -2660.93844 -382.91817 1035.94109 790.39047
n-local -84.30037 -81.98037 -88.51668 1.20293 -2.40533 -2.73298
augment 13.01916 12.71132 14.87740 -0.52719 0.02800 0.68408
Kinetic 845.03335 833.42773 860.26024 -15.47079 -0.73050 2.43556
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.9582086 -6.4559320 -3.2205715 -7.0915139 -3.6508891 -1.1437381
in kB -0.2614498 -0.8619623 -0.4299939 -0.9468219 -0.4874477 -0.1527059
external PRESSURE = -0.5178020 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.594E+02 -.303E+02 -.163E+03 0.574E+02 0.319E+02 0.157E+03 0.595E+00 -.606E+01 0.274E+01 -.103E-04 0.592E-05 0.106E-04
0.115E+02 -.627E+02 0.105E+03 -.887E+01 0.612E+02 -.105E+03 -.392E+00 0.516E+01 -.289E+00 -.158E-05 0.107E-04 -.376E-05
-.721E+02 -.214E+03 0.150E+02 0.713E+02 0.214E+03 -.153E+02 -.112E+01 -.183E+01 0.972E-01 0.637E-06 0.109E-04 -.250E-05
0.145E+03 0.143E+03 -.118E+03 -.149E+03 -.144E+03 0.119E+03 0.549E+01 0.676E+00 -.206E+01 -.826E-05 0.809E-05 0.748E-05
-.269E+03 -.407E+02 0.304E+02 0.275E+03 0.431E+02 -.316E+02 -.833E+01 -.561E+01 0.203E+01 0.568E-05 0.858E-05 0.119E-05
0.172E+03 -.165E+03 -.261E+02 -.174E+03 0.169E+03 0.260E+02 0.157E+01 -.525E+01 -.104E+00 -.114E-04 -.130E-05 0.134E-05
0.216E+02 -.543E+01 0.885E+02 -.242E+02 0.448E+01 -.935E+02 0.229E+01 0.954E+00 0.522E+01 -.860E-06 0.299E-05 -.110E-05
0.475E+00 -.753E+02 0.381E+02 -.103E+01 0.799E+02 -.417E+02 0.117E+01 -.458E+01 0.316E+01 -.225E-06 0.533E-05 -.197E-05
-.448E+02 -.462E+02 -.507E+02 0.473E+02 0.474E+02 0.550E+02 -.334E+01 -.380E+00 -.439E+01 0.147E-05 0.388E-05 0.241E-05
0.172E+02 0.732E+02 -.463E+02 -.169E+02 -.786E+02 0.494E+02 0.765E-02 0.499E+01 -.290E+01 -.213E-05 0.107E-04 -.273E-05
0.328E+02 -.190E+02 -.744E+02 -.338E+02 0.232E+02 0.782E+02 0.750E+00 -.434E+01 -.364E+01 -.453E-06 -.589E-05 -.487E-05
0.761E+02 0.332E+02 0.272E+02 -.806E+02 -.331E+02 -.312E+02 0.436E+01 -.797E-01 0.386E+01 0.573E-05 0.274E-05 0.814E-05
0.428E+01 0.120E-01 0.223E+00 -.428E+01 -.127E-01 -.223E+00 0.892E-04 0.115E-02 0.249E-03 0.283E-05 0.814E-06 0.633E-06
-.363E+02 -.297E+02 0.693E+02 0.362E+02 0.321E+02 -.752E+02 0.142E+01 -.280E+01 0.496E+01 0.133E-05 0.421E-05 -.338E-05
-.445E+02 -.423E+02 -.523E+02 0.449E+02 0.457E+02 0.572E+02 0.895E+00 -.374E+01 -.431E+01 0.130E-05 0.427E-05 0.395E-05
0.883E+02 -.223E+02 0.233E+01 -.945E+02 0.222E+02 -.266E+01 0.577E+01 -.129E+00 0.367E+00 -.853E-05 0.200E-05 0.314E-06
0.125E+02 -.494E+02 -.703E+02 -.110E+02 0.517E+02 0.757E+02 -.159E+01 -.192E+01 -.518E+01 -.935E-06 0.426E-05 0.717E-05
0.187E+02 -.668E+02 0.453E+02 -.168E+02 0.705E+02 -.494E+02 -.223E+01 -.343E+01 0.407E+01 -.860E-06 0.602E-05 -.400E-05
-.922E+02 0.282E+03 0.719E+01 0.114E+03 -.301E+03 -.245E+02 -.223E+02 0.204E+02 0.195E+02 -.554E-04 0.518E-05 0.411E-04
-.206E+03 0.220E+03 0.480E+02 0.202E+03 -.250E+03 -.571E+02 0.674E+01 0.335E+02 0.930E+01 -.136E-06 0.688E-05 0.125E-04
0.226E+03 0.615E+02 0.796E+02 -.234E+03 -.905E+02 -.905E+02 0.818E+01 0.321E+02 0.120E+02 -.227E-04 -.302E-04 -.121E-05
-----------------------------------------------------------------------------------------------
0.145E+00 -.576E+02 -.444E+02 0.142E-12 -.284E-13 0.711E-13 -.116E+00 0.576E+02 0.444E+02 -.105E-03 0.661E-04 0.713E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.44727 9.86094 10.70129 -1.410289 -4.394900 -3.366572
6.51739 11.20198 9.39888 2.261341 3.678926 0.296225
7.20443 12.41264 9.64776 -1.936072 -1.823124 -0.164098
4.67563 7.91985 11.37009 1.291860 -0.213602 -0.696445
8.87900 10.46011 9.70171 -3.152716 -3.150583 0.802721
4.22472 11.37261 10.30784 -0.406118 -1.224238 -0.191455
6.06644 11.04082 8.41659 -0.344740 0.010408 0.184045
7.00989 13.28962 9.02725 0.613438 -0.011003 -0.348202
7.86121 12.48565 10.53001 -0.850524 0.778222 -0.097985
4.68474 6.97851 11.91702 0.324161 -0.408975 0.130886
4.54537 8.74628 12.07153 -0.305006 -0.090182 0.212244
3.85115 7.91867 10.65599 -0.128885 -0.015123 -0.106571
24.63809 9.97800 9.70481 -0.001798 -0.000038 0.000326
8.66056 10.96002 8.75947 1.276676 -0.409699 -0.931830
8.72112 11.15540 10.52664 1.290716 -0.392029 0.618132
3.13858 11.38956 10.24371 -0.416933 -0.198728 0.032846
4.53741 11.73186 11.28728 -0.016158 0.335934 0.273110
4.64588 12.01632 9.53308 -0.409324 0.254592 -0.013713
5.97871 8.09179 10.63755 -0.316807 1.190950 2.184715
7.96549 9.28858 9.86423 2.634550 3.031388 0.138169
4.71342 9.97175 10.11826 0.002629 3.051806 1.043451
-----------------------------------------------------------------------------------
total drift: 0.029675 0.011843 -0.011376
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -104.8582976219 eV
energy without entropy= -104.8726584703 energy(sigma->0) = -104.86308457
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.5331636E+01 (-0.7977948E+02)
number of electron 53.9999983 magnetization 1.9978411
augmentation part 2.5337161 magnetization 0.0065049
free energy = -0.995266590689E+02 energy without entropy= -0.995325778491E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1960478E+01 (-0.3947466E+01)
number of electron 53.9999985 magnetization 1.9979693
augmentation part 2.6636781 magnetization 0.0054666
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8557
0.8557
free energy = -0.101487136828E+03 energy without entropy= -0.101493223918E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.5914110E-01 (-0.2775704E+00)
number of electron 53.9999984 magnetization 2.0040722
augmentation part 2.5808402 magnetization -0.0411693
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9999
0.9999 0.9999
free energy = -0.101427995725E+03 energy without entropy= -0.101447266813E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) : 0.3775120E-01 (-0.6473389E-01)
number of electron 53.9999984 magnetization 2.0080486
augmentation part 2.5545925 magnetization -0.0195757
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0636
1.4258 1.1293 0.6356
free energy = -0.101390244524E+03 energy without entropy= -0.101413583845E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.1836160E+00 (-0.2669577E-01)
number of electron 53.9999984 magnetization 2.0127745
augmentation part 2.5509180 magnetization -0.0289658
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1032
1.7912 1.1805 0.8339 0.6071
free energy = -0.101573860492E+03 energy without entropy= -0.101604048960E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.7528331E-01 (-0.1245944E-01)
number of electron 53.9999984 magnetization 2.0145857
augmentation part 2.5531914 magnetization -0.0106772
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9768
1.7855 1.2539 0.6726 0.6726 0.4996
free energy = -0.101649143801E+03 energy without entropy= -0.101674964591E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
eigenvalue-minimisations : 296
total energy-change (2. order) :-0.2911188E-01 (-0.2150979E-02)
number of electron 53.9999984 magnetization 2.0145058
augmentation part 2.5527316 magnetization 0.0208417
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0243
1.9466 1.2195 0.7440 0.7440 0.8961 0.5957
free energy = -0.101678255680E+03 energy without entropy= -0.101699542734E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.3122455E-01 (-0.2704404E-02)
number of electron 53.9999984 magnetization 2.0161953
augmentation part 2.5487721 magnetization 0.0147688
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0472
2.1908 1.1304 1.1304 0.7333 0.7333 0.8142 0.5977
free energy = -0.101709480230E+03 energy without entropy= -0.101736673385E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2126451E-01 (-0.7290674E-03)
number of electron 53.9999984 magnetization 2.0181602
augmentation part 2.5492451 magnetization 0.0112812
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1009
2.2262 1.7801 1.2133 0.9531 0.7312 0.5991 0.6521 0.6521
free energy = -0.101730744743E+03 energy without entropy= -0.101756942874E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2016282E-01 (-0.3059335E-03)
number of electron 53.9999984 magnetization 2.0191217
augmentation part 2.5495194 magnetization 0.0203241
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1190
2.4251 2.1051 0.6549 0.6549 1.0423 1.0423 0.8558 0.6889 0.6013
free energy = -0.101750907560E+03 energy without entropy= -0.101775587777E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 11) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.8347080E-02 (-0.9910869E-04)
number of electron 53.9999984 magnetization 2.0204585
augmentation part 2.5499506 magnetization 0.0220678
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1262
2.6741 2.0147 0.6455 0.6455 1.0961 1.0961 0.9302 0.9302 0.6147 0.6147
free energy = -0.101759254640E+03 energy without entropy= -0.101784271161E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 12) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8346381E-02 (-0.4544911E-04)
number of electron 53.9999984 magnetization 2.0224350
augmentation part 2.5500618 magnetization 0.0223004
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1948
2.9386 2.2139 1.6402 1.1614 0.6458 0.6458 0.9156 0.9156 0.8322 0.6006
0.6331
free energy = -0.101767601021E+03 energy without entropy= -0.101792707706E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 13) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.8623521E-02 (-0.7258580E-04)
number of electron 53.9999984 magnetization 2.0237405
augmentation part 2.5500601 magnetization 0.0229843
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2809
3.7686 2.4483 1.5880 1.4044 0.6433 0.6433 0.9812 0.9812 0.9728 0.6913
0.5994 0.6487
free energy = -0.101776224542E+03 energy without entropy= -0.101801174117E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 14) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.4253690E-02 (-0.3166193E-04)
number of electron 53.9999984 magnetization 2.0248926
augmentation part 2.5501607 magnetization 0.0251174
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3405
4.6679 2.4752 1.8569 0.6438 0.6438 1.1746 1.1746 0.9451 0.9451 0.9764
0.7090 0.6067 0.6067
free energy = -0.101780478232E+03 energy without entropy= -0.101805253932E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 15) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3124782E-02 (-0.1537480E-04)
number of electron 53.9999984 magnetization 2.0256784
augmentation part 2.5501378 magnetization 0.0264179
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4070
5.5368 2.5115 1.8349 1.4665 1.4665 0.6438 0.6438 0.9695 0.9695 0.9471
0.7868 0.7195 0.6010 0.6010
free energy = -0.101783603014E+03 energy without entropy= -0.101808315688E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 16) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1647470E-02 (-0.6177628E-05)
number of electron 53.9999984 magnetization 2.0263920
augmentation part 2.5501031 magnetization 0.0272358
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4735
6.2410 2.6452 2.0272 2.0272 0.6438 0.6438 1.1957 1.1957 0.9270 0.9270
0.9474 0.8005 0.6704 0.6050 0.6050
free energy = -0.101785250484E+03 energy without entropy= -0.101809942177E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 17) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1119963E-02 (-0.2838421E-05)
number of electron 53.9999984 magnetization 2.0269087
augmentation part 2.5501372 magnetization 0.0276663
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5187
6.7905 3.0065 2.1231 2.1231 1.3127 1.3127 0.6438 0.6438 0.9803 0.9803
0.8538 0.8538 0.8130 0.6510 0.6029 0.6078
free energy = -0.101786370447E+03 energy without entropy= -0.101811049589E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 18) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.6762063E-03 (-0.1473249E-05)
number of electron 53.9999984 magnetization 2.0273362
augmentation part 2.5501518 magnetization 0.0281195
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5619
7.2902 3.3861 2.4158 1.8120 1.8120 0.6438 0.6438 1.1672 1.1672 0.9283
0.9283 0.9380 0.8387 0.7309 0.6387 0.6022 0.6086
free energy = -0.101787046653E+03 energy without entropy= -0.101811706915E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 19) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.3480785E-03 (-0.6490230E-06)
number of electron 53.9999984 magnetization 2.0276951
augmentation part 2.5501287 magnetization 0.0284551
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6134
7.7849 3.8264 2.5498 1.9587 1.9587 1.2824 1.2824 0.6438 0.6438 0.9855
0.9855 0.8624 0.8624 0.8626 0.7057 0.6013 0.6126 0.6323
free energy = -0.101787394731E+03 energy without entropy= -0.101812064100E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 20) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2197092E-03 (-0.3328163E-06)
number of electron 53.9999984 magnetization 2.0279640
augmentation part 2.5501112 magnetization 0.0286919
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6443
8.1372 4.2624 2.6061 2.1707 1.6884 1.6884 0.6438 0.6438 1.1778 1.1778
0.9320 0.9320 1.0038 0.8264 0.8264 0.6835 0.6030 0.6055 0.6324
free energy = -0.101787614441E+03 energy without entropy= -0.101812296191E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 21) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1046516E-03 (-0.1592320E-06)
number of electron 53.9999984 magnetization 2.0281575
augmentation part 2.5501260 magnetization 0.0288783
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6635
8.4002 4.6512 2.6269 2.4086 1.7173 1.7173 1.2542 1.2542 0.6438 0.6438
0.9858 0.9858 0.9296 0.9296 0.8056 0.8056 0.6735 0.6014 0.6092 0.6267
free energy = -0.101787719092E+03 energy without entropy= -0.101812401614E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 22) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3907759E-04 (-0.6856537E-07)
number of electron 53.9999984 magnetization 2.0283830
augmentation part 2.5501373 magnetization 0.0291159
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6931
8.5881 5.0873 2.7589 2.4174 1.7960 1.6481 1.6481 1.2111 1.2111 0.6438
0.6438 1.0639 0.9384 0.9384 0.8568 0.8568 0.7409 0.6708 0.6005 0.6171
0.6171
free energy = -0.101787758170E+03 energy without entropy= -0.101812436209E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 23) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3786461E-04 (-0.5901597E-07)
number of electron 53.9999984 magnetization 2.0285350
augmentation part 2.5501319 magnetization 0.0292663
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7414
8.7897 5.7885 3.2057 2.4670 2.1034 1.6756 1.6756 1.2391 1.2391 0.6438
0.6438 0.9504 0.9504 1.0307 1.0307 0.8328 0.8328 0.7190 0.6589 0.6017
0.6130 0.6192
free energy = -0.101787796035E+03 energy without entropy= -0.101812473852E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 24) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2062091E-04 (-0.2752326E-07)
number of electron 53.9999984 magnetization 2.0286551
augmentation part 2.5501277 magnetization 0.0293815
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7441
8.9223 6.0689 3.4760 2.5061 1.9784 1.9784 1.3647 1.3647 1.2277 1.2277
0.6438 0.6438 1.1357 0.9364 0.9364 0.8663 0.8663 0.7805 0.7087 0.6447
0.6033 0.6060 0.6275
free energy = -0.101787816655E+03 energy without entropy= -0.101812495018E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 25) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.5041378E-05 (-0.1221342E-07)
number of electron 53.9999984 magnetization 2.0286551
augmentation part 2.5501277 magnetization 0.0293815
free energy = -0.101787821697E+03 energy without entropy= -0.101812500358E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.1915 2 -58.3580 3 -58.6279 4 -59.4883 5 -62.0088
6 -58.9389 7 -41.4254 8 -41.4235 9 -41.7460 10 -41.4956
11 -41.2802 12 -41.3073 13 -19.6261 14 -42.0281 15 -42.4348
16 -41.3179 17 -40.8205 18 -40.9201 19 -80.9183 20 -83.4866
21 -79.7446
E-fermi : -3.7282 XC(G=0): -0.2581 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -30.4871 1.00000
2 -26.2389 1.00000
3 -25.1543 1.00000
4 -20.1494 1.00000
5 -17.2402 1.00000
6 -16.1671 1.00000
7 -15.8995 1.00000
8 -14.9635 1.00000
9 -13.8511 1.00000
10 -13.2986 1.00000
11 -12.7799 1.00000
12 -12.3911 1.00000
13 -11.7369 1.00000
14 -11.4368 1.00000
15 -11.2050 1.00000
16 -11.0015 1.00000
17 -10.3447 1.00000
18 -9.8981 1.00000
19 -9.6354 1.00000
20 -7.8668 1.00000
21 -7.7206 1.00000
22 -7.4907 1.00000
23 -7.4023 1.00000
24 -7.0324 1.00000
25 -6.6012 1.00000
26 -5.8904 1.00000
27 -5.2184 1.00000
28 -3.9311 1.02658
29 -3.5476 -0.01193
30 -0.5678 -0.00000
31 -0.5083 -0.00000
32 -0.2398 -0.00000
33 -0.1423 -0.00000
34 -0.0961 -0.00000
35 0.0618 -0.00000
36 0.1863 -0.00000
37 0.2502 -0.00000
38 0.3197 -0.00000
39 0.3380 -0.00000
40 0.3812 -0.00000
41 0.3989 -0.00000
42 0.4048 -0.00000
43 0.4219 -0.00000
44 0.4354 -0.00000
45 0.5079 -0.00000
46 0.5294 -0.00000
47 0.5378 -0.00000
48 0.5922 -0.00000
49 0.6142 -0.00000
50 0.6216 -0.00000
51 0.6876 -0.00000
52 0.6941 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -30.4194 1.00000
2 -26.1650 1.00000
3 -25.1193 1.00000
4 -20.0489 1.00000
5 -17.1621 1.00000
6 -16.0982 1.00000
7 -15.8780 1.00000
8 -14.8510 1.00000
9 -13.7633 1.00000
10 -13.2229 1.00000
11 -12.7045 1.00000
12 -12.2775 1.00000
13 -11.6831 1.00000
14 -11.3687 1.00000
15 -11.1456 1.00000
16 -10.9278 1.00000
17 -10.2954 1.00000
18 -9.8816 1.00000
19 -9.5564 1.00000
20 -7.7011 1.00000
21 -7.6116 1.00000
22 -7.3122 1.00000
23 -6.9539 1.00000
24 -6.5487 1.00000
25 -5.8227 1.00000
26 -5.0168 1.00000
27 -3.3694 -0.01465
28 -2.5496 -0.00000
29 -0.4713 -0.00000
30 -0.4273 -0.00000
31 -0.1924 -0.00000
32 -0.0532 -0.00000
33 -0.0064 -0.00000
34 0.0958 -0.00000
35 0.2228 -0.00000
36 0.2518 -0.00000
37 0.3244 -0.00000
38 0.3651 -0.00000
39 0.4118 -0.00000
40 0.4449 -0.00000
41 0.4500 -0.00000
42 0.4718 -0.00000
43 0.5140 -0.00000
44 0.5148 -0.00000
45 0.5393 -0.00000
46 0.5902 -0.00000
47 0.6122 -0.00000
48 0.6428 -0.00000
49 0.6579 -0.00000
50 0.7009 -0.00000
51 0.7165 -0.00000
52 0.7427 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.697 27.489 -0.022 -0.009 0.019 -0.042 -0.017 0.035
27.489 38.367 -0.031 -0.013 0.026 -0.058 -0.024 0.049
-0.022 -0.031 4.364 0.004 0.000 8.141 0.008 0.000
-0.009 -0.013 0.004 4.369 -0.001 0.008 8.151 -0.001
0.019 0.026 0.000 -0.001 4.366 0.000 -0.001 8.145
-0.042 -0.058 8.141 0.008 0.000 15.198 0.015 0.001
-0.017 -0.024 0.008 8.151 -0.001 0.015 15.217 -0.003
0.035 0.049 0.000 -0.001 8.145 0.001 -0.003 15.206
pseudopotential strength for first ion, spin component: 2
19.642 27.412 -0.026 -0.027 0.012 -0.049 -0.051 0.022
27.412 38.262 -0.036 -0.038 0.016 -0.068 -0.071 0.030
-0.026 -0.036 4.347 -0.001 0.001 8.110 -0.002 0.001
-0.027 -0.038 -0.001 4.339 -0.005 -0.002 8.097 -0.009
0.012 0.016 0.001 -0.005 4.343 0.001 -0.009 8.103
-0.049 -0.068 8.110 -0.002 0.001 15.140 -0.004 0.002
-0.051 -0.071 -0.002 8.097 -0.009 -0.004 15.116 -0.016
0.022 0.030 0.001 -0.009 8.103 0.002 -0.016 15.128
total augmentation occupancy for first ion, spin component: 1
9.578 -5.058 -2.974 -0.789 -1.400 1.109 0.209 0.500
-5.058 3.088 2.010 0.663 0.866 -0.691 -0.138 -0.263
-2.974 2.010 6.023 -0.925 0.552 -1.926 0.327 -0.155
-0.789 0.663 -0.925 2.102 -0.198 0.330 -0.504 0.125
-1.400 0.866 0.552 -0.198 4.540 -0.165 0.113 -1.459
1.109 -0.691 -1.926 0.330 -0.165 0.652 -0.116 0.060
0.209 -0.138 0.327 -0.504 0.113 -0.116 0.142 -0.046
0.500 -0.263 -0.155 0.125 -1.459 0.060 -0.046 0.498
total augmentation occupancy for first ion, spin component: 2
0.530 -0.383 -0.023 -0.035 -0.037 0.009 -0.034 -0.009
-0.383 0.367 0.076 0.242 0.115 -0.017 0.003 0.003
-0.023 0.076 0.143 0.105 0.051 -0.050 0.004 -0.004
-0.035 0.242 0.105 0.372 0.148 -0.005 -0.040 0.002
-0.037 0.115 0.051 0.148 0.137 -0.009 -0.006 -0.025
0.009 -0.017 -0.050 -0.005 -0.009 0.018 -0.004 0.001
-0.034 0.003 0.004 -0.040 -0.006 -0.004 0.007 -0.001
-0.009 0.003 -0.004 0.002 -0.025 0.001 -0.001 0.009
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1572.92963 2718.23034 500.66312 292.30308 -625.28079 -457.03335
Hartree 2066.01346 3080.81658 1528.25210 136.86398 -500.44351 -362.75515
E(xc) -216.43180 -216.03796 -217.64068 0.39616 -0.29877 -0.10239
Local -4187.17937 -6318.91124 -2635.79558 -397.45367 1125.83027 813.31752
n-local -89.11134 -88.33032 -94.93544 -0.34522 -2.20961 -0.56964
augment 12.93303 12.41505 16.63195 -0.88589 0.43897 0.55947
Kinetic 858.64839 853.97146 896.52877 -12.00499 5.53376 2.21550
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 18.7461440 43.0980690 -5.3516225 18.8734623 3.5703174 -4.3680511
in kB 2.5028872 5.7542291 -0.7145207 2.5198861 0.4766901 -0.5831994
external PRESSURE = 2.5141985 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.690E+02 -.222E+02 -.784E+02 0.636E+02 0.253E+02 0.848E+02 0.312E+01 0.214E+01 -.677E+01 -.212E-04 -.345E-04 -.384E-04
0.351E+02 -.175E+02 0.110E+03 -.451E+02 -.610E+01 -.113E+03 -.322E+01 -.207E+01 -.445E+01 -.278E-04 -.544E-04 -.115E-04
-.918E+02 -.268E+03 -.117E+01 0.101E+03 0.289E+03 0.487E+01 0.371E+01 0.510E+01 0.194E+01 -.230E-04 -.628E-04 -.171E-04
0.165E+03 0.157E+03 -.114E+03 -.174E+03 -.158E+03 0.118E+03 0.643E+01 0.143E+01 -.219E+01 -.228E-05 -.358E-04 -.430E-04
-.325E+03 -.129E+03 0.457E+02 0.340E+03 0.153E+03 -.502E+02 -.522E+01 -.686E+01 0.113E+01 -.405E-04 -.295E-04 -.212E-04
0.195E+03 -.196E+03 -.253E+02 -.198E+03 0.205E+03 0.262E+02 0.288E+01 -.462E+01 0.222E+00 -.161E-04 -.381E-04 -.379E-05
0.232E+02 0.490E-01 0.838E+02 -.243E+02 -.269E+00 -.855E+02 0.205E+01 0.133E+01 0.348E+01 -.330E-05 -.740E-05 0.277E-05
-.546E+01 -.763E+02 0.368E+02 0.545E+01 0.793E+02 -.388E+02 0.379E+00 -.386E+01 0.249E+01 -.668E-05 -.609E-05 -.699E-05
-.454E+02 -.507E+02 -.488E+02 0.473E+02 0.518E+02 0.519E+02 -.282E+01 -.895E+00 -.349E+01 -.109E-05 -.101E-04 0.924E-06
0.191E+02 0.723E+02 -.460E+02 -.190E+02 -.766E+02 0.484E+02 0.342E+00 0.450E+01 -.288E+01 -.238E-05 0.176E-05 -.170E-04
0.366E+02 -.165E+02 -.735E+02 -.377E+02 0.194E+02 0.764E+02 0.102E+01 -.376E+01 -.331E+01 -.591E-05 -.491E-05 -.145E-04
0.760E+02 0.324E+02 0.258E+02 -.793E+02 -.323E+02 -.288E+02 0.427E+01 -.142E+00 0.313E+01 0.694E-05 -.290E-05 0.404E-06
0.428E+01 0.215E-01 0.226E+00 -.428E+01 -.214E-01 -.226E+00 -.202E-02 0.192E-03 0.198E-04 0.132E-05 0.176E-05 0.248E-05
-.444E+02 -.309E+02 0.660E+02 0.455E+02 0.317E+02 -.686E+02 0.252E+00 -.244E+01 0.346E+01 -.671E-05 -.733E-05 -.193E-05
-.520E+02 -.458E+02 -.492E+02 0.534E+02 0.481E+02 0.522E+02 -.227E-01 -.351E+01 -.314E+01 -.746E-05 -.499E-05 -.733E-05
0.899E+02 -.241E+02 0.215E+01 -.961E+02 0.243E+02 -.242E+01 0.566E+01 -.492E+00 0.277E+00 -.517E-05 -.345E-05 0.190E-05
0.127E+02 -.518E+02 -.690E+02 -.119E+02 0.538E+02 0.727E+02 -.147E+01 -.184E+01 -.431E+01 -.809E-05 -.466E-05 0.199E-07
0.204E+02 -.680E+02 0.439E+02 -.192E+02 0.712E+02 -.470E+02 -.194E+01 -.324E+01 0.340E+01 -.458E-05 -.707E-05 -.192E-05
-.111E+03 0.282E+03 -.559E+01 0.136E+03 -.310E+03 -.491E+01 -.248E+02 0.246E+02 0.984E+01 0.144E-05 -.657E-04 -.647E-04
-.152E+03 0.290E+03 0.266E+02 0.121E+03 -.352E+03 -.231E+02 0.232E+02 0.453E+02 -.139E+01 -.713E-04 -.145E-03 0.316E-04
0.200E+03 0.790E+02 0.637E+02 -.204E+03 -.117E+03 -.728E+02 0.559E+01 0.333E+02 0.891E+01 -.304E-04 -.337E-04 -.435E-04
-----------------------------------------------------------------------------------------------
-.195E+02 -.839E+02 -.634E+01 0.853E-13 -.199E-12 0.000E+00 0.195E+02 0.839E+02 0.635E+01 -.274E-03 -.555E-03 -.253E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.37924 9.64891 10.53888 -2.295439 5.180017 -0.378003
6.62648 11.37947 9.41317 -13.182797 -25.674675 -7.740499
7.11103 12.32469 9.63985 12.671526 26.099479 5.639678
4.73795 7.90954 11.33649 -2.531915 -0.083026 1.870749
8.72690 10.30812 9.74043 9.301963 17.456964 -3.426066
4.20513 11.31355 10.29861 -0.226037 4.566049 1.143027
6.04981 11.04132 8.42547 0.890747 1.110823 1.730813
7.03948 13.28909 9.01045 0.364642 -0.877574 0.490575
7.82018 12.52320 10.52529 -0.974432 0.179218 -0.360504
4.70038 6.95878 11.92334 0.505555 0.229696 -0.472625
4.53066 8.74193 12.08177 -0.075929 -0.818676 -0.421374
3.84493 7.91794 10.65085 0.886476 -0.057402 0.128770
24.63800 9.97799 9.70482 -0.001280 0.000864 -0.000598
8.72215 10.94025 8.71452 1.297065 -1.593328 0.870436
8.78339 11.13649 10.55646 1.375912 -1.230936 -0.115604
3.11847 11.37998 10.24529 -0.559661 -0.321320 0.009537
4.53663 11.74807 11.30045 -0.626567 0.209579 -0.641009
4.62613 12.02860 9.53242 -0.705488 -0.040751 0.343057
5.96343 8.14925 10.74295 1.009021 -3.319199 -0.662825
8.09259 9.43482 9.87090 -8.356499 -16.621078 2.148735
4.71355 10.11898 10.16860 1.233136 -4.394726 -0.156269
-----------------------------------------------------------------------------------
total drift: 0.019628 -0.013221 0.010531
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -101.7878216968 eV
energy without entropy= -101.8125003578 energy(sigma->0) = -101.79604792
d Force =-0.6700436E+01[-0.194E+02, 0.597E+01] d Energy =-0.3070476E+01-0.363E+01
d Force =-0.1898115E+03[-0.224E+03,-0.155E+03] d Ewald =-0.1835147E+03-0.630E+01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change: 3.070476 1 .order 6.700436 -5.966731 19.367603
(g-gl).g = 0.597E+01 g.g = 0.597E+01 gl.gl = 0.000E+00
g(Force) = 0.597E+01 g(Stress)= 0.000E+00 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 0.44813 (harmonic = 0.23552) maximal distance =0.07953461
next E = -106.521906 (d E = -1.66361)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.4538741E+01 (-0.2664879E+02)
number of electron 53.9999937 magnetization 2.0124661
augmentation part 2.4348493 magnetization 0.2640748
free energy = -0.106326557574E+03 energy without entropy= -0.106322181712E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) : 0.2059352E+00 (-0.1588998E+01)
number of electron 53.9999936 magnetization 2.0131867
augmentation part 2.3875231 magnetization 0.0065916
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5032
0.5032
free energy = -0.106120622352E+03 energy without entropy= -0.106132843576E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1917851E+00 (-0.1267240E+00)
number of electron 53.9999936 magnetization 2.0122975
augmentation part 2.3851762 magnetization 0.0424468
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6301
0.6301 0.6301
free energy = -0.106312407433E+03 energy without entropy= -0.106282166236E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.3272803E-01 (-0.1551661E+00)
number of electron 53.9999937 magnetization 2.0122369
augmentation part 2.3991559 magnetization 0.0597249
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5795
0.7483 0.4951 0.4951
free energy = -0.106345135466E+03 energy without entropy= -0.106321394861E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) : 0.1087484E+00 (-0.4410572E-01)
number of electron 53.9999937 magnetization 2.0103609
augmentation part 2.3899222 magnetization 0.0459895
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8912
1.2864 1.2864 0.4960 0.4960
free energy = -0.106236387031E+03 energy without entropy= -0.106187942825E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.8316588E-02 (-0.1286309E-01)
number of electron 53.9999937 magnetization 2.0092316
augmentation part 2.3854197 magnetization 0.0374205
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9898
1.9537 1.3074 0.4922 0.4922 0.7037
free energy = -0.106244703619E+03 energy without entropy= -0.106211331186E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1679272E-01 (-0.8689655E-02)
number of electron 53.9999937 magnetization 2.0087043
augmentation part 2.3884676 magnetization 0.0417961
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9799
2.2209 1.1554 0.4962 0.4962 0.7553 0.7553
free energy = -0.106261496336E+03 energy without entropy= -0.106215638170E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1209744E-01 (-0.8259740E-03)
number of electron 53.9999937 magnetization 2.0078491
augmentation part 2.3876744 magnetization 0.0405377
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0240
2.3397 1.2047 1.2047 0.4953 0.4953 0.7701 0.6582
free energy = -0.106273593774E+03 energy without entropy= -0.106227620679E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1102398E-01 (-0.2748343E-03)
number of electron 53.9999937 magnetization 2.0070856
augmentation part 2.3888748 magnetization 0.0403917
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0594
2.4003 1.4229 1.4229 0.4953 0.4953 0.8110 0.8110 0.6165
free energy = -0.106284617751E+03 energy without entropy= -0.106238015926E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 10) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.6866024E-02 (-0.7208168E-04)
number of electron 53.9999937 magnetization 2.0061758
augmentation part 2.3885869 magnetization 0.0392511
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1028
2.4146 2.0175 0.4954 0.4954 1.1392 1.1392 0.8604 0.7429 0.6207
free energy = -0.106291483775E+03 energy without entropy= -0.106245031122E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 11) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.6110342E-02 (-0.5572975E-04)
number of electron 53.9999937 magnetization 2.0055463
augmentation part 2.3881164 magnetization 0.0386786
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1154
2.6120 2.1943 1.1912 1.1912 0.4954 0.4954 0.8362 0.8362 0.6577 0.6447
free energy = -0.106297594117E+03 energy without entropy= -0.106251248386E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 12) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.3549438E-02 (-0.1905994E-04)
number of electron 53.9999937 magnetization 2.0043088
augmentation part 2.3881404 magnetization 0.0374604
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1935
2.8849 2.3551 0.4954 0.4954 1.3011 1.3011 1.0853 1.0853 0.8322 0.6776
0.6154
free energy = -0.106301143555E+03 energy without entropy= -0.106254821122E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 13) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.5515369E-02 (-0.3683484E-04)
number of electron 53.9999937 magnetization 2.0036021
augmentation part 2.3882199 magnetization 0.0366716
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2708
3.7722 2.5359 1.7799 0.4954 0.4954 1.1426 1.1426 0.8962 0.8962 0.8258
0.6336 0.6336
free energy = -0.106306658924E+03 energy without entropy= -0.106260400259E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 14) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.2272585E-02 (-0.1448821E-04)
number of electron 53.9999937 magnetization 2.0031231
augmentation part 2.3880594 magnetization 0.0362555
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3112
4.5169 2.4920 1.8844 0.4954 0.4954 1.1674 1.1674 1.0069 1.0069 0.7824
0.7824 0.6243 0.6243
free energy = -0.106308931509E+03 energy without entropy= -0.106262630392E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 15) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1283284E-02 (-0.4602768E-05)
number of electron 53.9999937 magnetization 2.0025608
augmentation part 2.3879787 magnetization 0.0357111
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3484
5.0108 2.5613 1.8532 0.4954 0.4954 1.4281 1.1771 1.1771 0.9403 0.9403
0.8148 0.7344 0.6249 0.6249
free energy = -0.106310214793E+03 energy without entropy= -0.106263916795E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 16) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1313643E-02 (-0.3510837E-05)
number of electron 53.9999937 magnetization 2.0021170
augmentation part 2.3880099 magnetization 0.0352332
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4155
5.6897 2.7173 1.9601 1.9601 1.1825 1.1825 0.4954 0.4954 0.9881 0.9881
0.8223 0.8223 0.6784 0.6255 0.6255
free energy = -0.106311528436E+03 energy without entropy= -0.106265264015E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 17) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.7675801E-03 (-0.1479157E-05)
number of electron 53.9999937 magnetization 2.0017527
augmentation part 2.3880075 magnetization 0.0348730
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4603
6.4655 2.7029 2.4598 1.8284 0.4954 0.4954 1.1800 1.1172 1.1172 0.9655
0.9655 0.8292 0.8292 0.6665 0.6237 0.6237
free energy = -0.106312296016E+03 energy without entropy= -0.106266026897E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 18) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.4477880E-03 (-0.8904931E-06)
number of electron 53.9999937 magnetization 2.0014322
augmentation part 2.3879920 magnetization 0.0345574
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5202
7.2183 3.0003 2.5516 1.6959 1.6959 0.4954 0.4954 1.1742 1.1742 0.9795
0.9795 0.8455 0.8455 0.7944 0.6554 0.6209 0.6209
free energy = -0.106312743804E+03 energy without entropy= -0.106266472267E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 19) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.2675183E-03 (-0.4475752E-06)
number of electron 53.9999937 magnetization 2.0011463
augmentation part 2.3879829 magnetization 0.0342717
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5649
7.7000 3.4551 2.2390 2.2390 1.8403 0.4954 0.4954 1.2358 1.0930 1.0930
0.9656 0.9656 0.8653 0.8653 0.7271 0.6569 0.6181 0.6181
free energy = -0.106313011322E+03 energy without entropy= -0.106266736424E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 20) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1624292E-03 (-0.2724782E-06)
number of electron 53.9999937 magnetization 2.0009643
augmentation part 2.3879910 magnetization 0.0340967
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6044
8.0756 4.0287 2.4140 2.4140 1.6582 1.4563 0.4954 0.4954 1.1694 1.1694
0.9758 0.9758 0.8723 0.8432 0.8432 0.7080 0.6474 0.6211 0.6211
free energy = -0.106313173751E+03 energy without entropy= -0.106266892366E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 21) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.6465826E-04 (-0.1114401E-06)
number of electron 53.9999937 magnetization 2.0007944
augmentation part 2.3879979 magnetization 0.0339280
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6343
8.3215 4.4334 2.6506 2.0709 2.0709 1.4591 1.4591 0.4954 0.4954 0.9766
0.9766 1.1005 1.1005 0.8725 0.8725 0.7530 0.7017 0.6296 0.6296 0.6171
free energy = -0.106313238410E+03 energy without entropy= -0.106266959385E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 22) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.4291660E-04 (-0.5272445E-07)
number of electron 53.9999937 magnetization 2.0006560
augmentation part 2.3879980 magnetization 0.0337873
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6774
8.5651 5.0645 2.7663 2.2997 2.2997 1.4884 1.4884 0.4954 0.4954 1.1588
1.1588 0.9801 0.9801 0.9105 0.9105 0.8055 0.8055 0.6801 0.6270 0.6270
0.6177
free energy = -0.106313281326E+03 energy without entropy= -0.106267005030E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 23) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2298233E-04 (-0.2832485E-07)
number of electron 53.9999937 magnetization 2.0005623
augmentation part 2.3879970 magnetization 0.0336936
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6942
8.7300 5.5326 2.9434 2.6356 1.8426 1.5929 1.4519 1.4519 0.4954 0.4954
0.9824 0.9824 1.1240 1.1240 0.9040 0.9040 0.7702 0.7702 0.6674 0.6273
0.6273 0.6180
free energy = -0.106313304309E+03 energy without entropy= -0.106267026908E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 24) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1318553E-04 (-0.1133431E-07)
number of electron 53.9999937 magnetization 2.0004407
augmentation part 2.3879960 magnetization 0.0335728
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7276
8.8019 5.9640 3.1960 2.6194 1.9897 1.9897 1.5324 1.5324 0.4954 0.4954
1.1686 1.1686 0.9807 0.9807 0.9456 0.9456 0.8326 0.8326 0.7351 0.6603
0.6257 0.6257 0.6177
free energy = -0.106313317494E+03 energy without entropy= -0.106267039674E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 25) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1595556E-04 (-0.1040183E-07)
number of electron 53.9999937 magnetization 2.0003848
augmentation part 2.3879945 magnetization 0.0335168
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7438
8.9073 6.3627 3.6205 2.4583 2.4583 2.0104 1.4590 1.4590 0.4954 0.4954
1.2166 1.2166 0.9805 0.9805 1.0152 0.9399 0.9399 0.8005 0.8005 0.7129
0.6560 0.6237 0.6237 0.6176
free energy = -0.106313333450E+03 energy without entropy= -0.106267056311E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 26) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.5019640E-05 (-0.3359118E-08)
number of electron 53.9999937 magnetization 2.0003848
augmentation part 2.3879945 magnetization 0.0335168
free energy = -0.106313338469E+03 energy without entropy= -0.106267061216E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3507 2 -58.9867 3 -58.9550 4 -59.1763 5 -60.8153
6 -59.1926 7 -42.1838 8 -42.1385 9 -42.3579 10 -41.4962
11 -41.5399 12 -41.2968 13 -20.3254 14 -42.5004 15 -42.7284
16 -41.7207 17 -41.6162 18 -41.6249 19 -80.1701 20 -81.5023
21 -79.8382
E-fermi : -4.5615 XC(G=0): -0.2529 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.6855 1.00000
2 -25.0680 1.00000
3 -24.2283 1.00000
4 -19.6936 1.00000
5 -16.7381 1.00000
6 -16.2831 1.00000
7 -16.0483 1.00000
8 -14.3563 1.00000
9 -13.6970 1.00000
10 -12.1131 1.00000
11 -11.9708 1.00000
12 -11.4950 1.00000
13 -11.2632 1.00000
14 -10.8433 1.00000
15 -10.5356 1.00000
16 -10.4293 1.00000
17 -10.1022 1.00000
18 -9.7298 1.00000
19 -9.5383 1.00000
20 -8.3776 1.00000
21 -7.5291 1.00000
22 -7.5044 1.00000
23 -7.1671 1.00000
24 -6.8679 1.00000
25 -6.5205 1.00000
26 -6.3300 1.00000
27 -5.6010 1.00000
28 -4.6117 0.70540
29 -4.5112 0.29460
30 -1.2713 -0.00000
31 -0.5686 -0.00000
32 -0.3293 -0.00000
33 -0.2072 -0.00000
34 -0.0265 -0.00000
35 0.0414 -0.00000
36 0.1767 -0.00000
37 0.2260 -0.00000
38 0.2824 -0.00000
39 0.3293 -0.00000
40 0.3458 -0.00000
41 0.3737 -0.00000
42 0.3894 -0.00000
43 0.4181 -0.00000
44 0.4435 -0.00000
45 0.4821 -0.00000
46 0.5060 -0.00000
47 0.5387 -0.00000
48 0.5503 -0.00000
49 0.5620 -0.00000
50 0.6020 -0.00000
51 0.6278 -0.00000
52 0.6603 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.5837 1.00000
2 -25.0356 1.00000
3 -24.1974 1.00000
4 -19.6720 1.00000
5 -16.5861 1.00000
6 -16.2699 1.00000
7 -15.8921 1.00000
8 -14.3114 1.00000
9 -13.5501 1.00000
10 -12.0310 1.00000
11 -11.8898 1.00000
12 -11.4419 1.00000
13 -11.2188 1.00000
14 -10.7822 1.00000
15 -10.4558 1.00000
16 -10.3601 1.00000
17 -10.0573 1.00000
18 -9.6646 1.00000
19 -9.5296 1.00000
20 -8.1392 1.00000
21 -7.4323 1.00000
22 -7.1116 1.00000
23 -6.8196 1.00000
24 -6.4289 1.00000
25 -6.2706 1.00000
26 -5.5037 1.00000
27 -3.5654 -0.00000
28 -3.4449 -0.00000
29 -1.2342 -0.00000
30 -0.4860 -0.00000
31 -0.2351 -0.00000
32 -0.1096 -0.00000
33 0.0385 -0.00000
34 0.1506 -0.00000
35 0.2797 -0.00000
36 0.3018 -0.00000
37 0.3405 -0.00000
38 0.4282 -0.00000
39 0.4754 -0.00000
40 0.4913 -0.00000
41 0.5127 -0.00000
42 0.5232 -0.00000
43 0.5502 -0.00000
44 0.5600 -0.00000
45 0.6019 -0.00000
46 0.6234 -0.00000
47 0.6527 -0.00000
48 0.6884 -0.00000
49 0.7009 -0.00000
50 0.7283 -0.00000
51 0.7590 -0.00000
52 0.7764 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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.698 27.490 -0.004 0.015 0.015 -0.008 0.027 0.028
27.490 38.369 -0.005 0.020 0.021 -0.011 0.037 0.039
-0.004 -0.005 4.357 0.004 -0.000 8.129 0.007 -0.000
0.015 0.020 0.004 4.365 0.000 0.007 8.144 0.000
0.015 0.021 -0.000 0.000 4.358 -0.000 0.000 8.132
-0.008 -0.011 8.129 0.007 -0.000 15.177 0.014 -0.000
0.027 0.037 0.007 8.144 0.000 0.014 15.205 0.000
0.028 0.039 -0.000 0.000 8.132 -0.000 0.000 15.183
pseudopotential strength for first ion, spin component: 2
19.648 27.420 -0.008 0.002 0.011 -0.016 0.003 0.021
27.420 38.273 -0.012 0.003 0.016 -0.023 0.005 0.029
-0.008 -0.012 4.339 -0.000 -0.000 8.096 -0.000 -0.001
0.002 0.003 -0.000 4.338 -0.001 -0.000 8.095 -0.002
0.011 0.016 -0.000 -0.001 4.340 -0.001 -0.002 8.098
-0.016 -0.023 8.096 -0.000 -0.001 15.116 -0.000 -0.001
0.003 0.005 -0.000 8.095 -0.002 -0.000 15.113 -0.004
0.021 0.029 -0.001 -0.002 8.098 -0.001 -0.004 15.119
total augmentation occupancy for first ion, spin component: 1
7.877 -3.879 -1.303 -1.606 -0.684 0.505 0.559 0.268
-3.879 2.233 0.974 1.071 0.402 -0.333 -0.311 -0.142
-1.303 0.974 4.622 -0.644 0.172 -1.383 0.222 -0.035
-1.606 1.071 -0.644 2.230 -0.226 0.217 -0.525 0.093
-0.684 0.402 0.172 -0.226 4.228 -0.039 0.088 -1.327
0.505 -0.333 -1.383 0.217 -0.039 0.443 -0.069 0.012
0.559 -0.311 0.222 -0.525 0.088 -0.069 0.149 -0.031
0.268 -0.142 -0.035 0.093 -1.327 0.012 -0.031 0.440
total augmentation occupancy for first ion, spin component: 2
0.416 -0.248 0.013 -0.013 0.002 -0.006 -0.014 -0.004
-0.248 0.198 0.050 0.170 0.037 -0.005 -0.008 -0.001
0.013 0.050 0.123 0.137 0.023 -0.034 -0.005 -0.002
-0.013 0.170 0.137 0.446 0.038 -0.010 -0.039 0.002
0.002 0.037 0.023 0.038 0.094 -0.004 -0.001 -0.027
-0.006 -0.005 -0.034 -0.010 -0.004 0.011 -0.001 0.000
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-0.004 -0.001 -0.002 0.002 -0.027 0.000 -0.001 0.009
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1523.11630 2609.62985 549.67672 256.85980 -595.41440 -441.77199
Hartree 2038.35386 3052.93508 1501.08080 147.05277 -482.13533 -364.51655
E(xc) -213.84856 -213.51374 -214.95662 0.33849 -0.24497 -0.05127
Local -4120.71117 -6211.55721 -2639.58604 -389.72445 1077.58498 803.12293
n-local -86.90064 -85.24705 -92.44158 0.54102 -2.47316 -1.99966
augment 13.31767 13.15088 15.82286 -0.44555 0.19493 0.60279
Kinetic 848.85618 839.03446 873.63929 -15.14343 2.50987 2.02352
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 3.1277945 5.3764267 -5.8204334 -0.5213441 0.0219352 -2.5902268
in kB 0.4176068 0.7178324 -0.7771139 -0.0696071 0.0029287 -0.3458335
external PRESSURE = 0.1194418 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.636E+02 -.255E+02 -.130E+03 0.594E+02 0.277E+02 0.128E+03 0.256E+01 -.316E+01 -.455E+00 0.515E-04 -.195E-04 -.200E-04
0.215E+02 -.457E+02 0.106E+03 -.223E+02 0.393E+02 -.105E+03 -.112E+01 0.261E+01 -.164E+01 0.727E-04 0.553E-04 -.281E-04
-.803E+02 -.236E+03 0.897E+01 0.818E+02 0.241E+03 -.858E+01 0.502E+00 0.633E+00 0.631E+00 0.521E-04 0.109E-04 -.198E-04
0.153E+03 0.149E+03 -.116E+03 -.159E+03 -.150E+03 0.119E+03 0.596E+01 0.102E+01 -.211E+01 0.222E-04 -.170E-04 0.338E-05
-.289E+03 -.709E+02 0.358E+02 0.295E+03 0.781E+02 -.377E+02 -.744E+01 -.639E+01 0.161E+01 0.516E-04 -.716E-05 -.673E-05
0.181E+03 -.178E+03 -.260E+02 -.183E+03 0.183E+03 0.264E+02 0.219E+01 -.509E+01 0.353E-01 -.726E-05 0.398E-04 -.811E-05
0.226E+02 -.269E+01 0.866E+02 -.246E+02 0.195E+01 -.899E+02 0.224E+01 0.121E+01 0.444E+01 0.954E-05 0.791E-05 -.738E-05
-.229E+01 -.760E+02 0.375E+02 0.208E+01 0.797E+02 -.404E+02 0.779E+00 -.433E+01 0.286E+01 0.751E-05 0.355E-05 -.293E-05
-.453E+02 -.484E+02 -.499E+02 0.474E+02 0.495E+02 0.536E+02 -.317E+01 -.646E+00 -.403E+01 0.124E-04 -.657E-07 -.566E-05
0.181E+02 0.728E+02 -.462E+02 -.179E+02 -.777E+02 0.490E+02 0.168E+00 0.477E+01 -.290E+01 0.180E-05 0.112E-04 -.313E-05
0.345E+02 -.179E+02 -.740E+02 -.356E+02 0.215E+02 0.775E+02 0.890E+00 -.407E+01 -.349E+01 0.133E-05 -.164E-04 -.191E-05
0.761E+02 0.328E+02 0.266E+02 -.801E+02 -.327E+02 -.301E+02 0.433E+01 -.115E+00 0.353E+01 0.895E-05 -.396E-05 0.854E-05
0.428E+01 0.163E-01 0.224E+00 -.428E+01 -.167E-01 -.225E+00 -.666E-03 0.815E-03 0.153E-03 -.302E-05 -.723E-06 -.832E-06
-.404E+02 -.308E+02 0.683E+02 0.410E+02 0.324E+02 -.725E+02 0.794E+00 -.271E+01 0.434E+01 0.837E-05 -.679E-05 0.202E-04
-.482E+02 -.444E+02 -.513E+02 0.491E+02 0.473E+02 0.553E+02 0.375E+00 -.373E+01 -.386E+01 0.120E-04 -.118E-04 -.206E-04
0.890E+02 -.231E+02 0.224E+01 -.952E+02 0.232E+02 -.254E+01 0.574E+01 -.288E+00 0.326E+00 -.106E-04 0.250E-05 -.310E-05
0.126E+02 -.505E+02 -.697E+02 -.114E+02 0.527E+02 0.743E+02 -.154E+01 -.190E+01 -.479E+01 0.460E-05 0.103E-04 0.743E-05
0.195E+02 -.674E+02 0.446E+02 -.179E+02 0.708E+02 -.482E+02 -.210E+01 -.335E+01 0.377E+01 0.864E-05 0.151E-04 -.107E-04
-.100E+03 0.281E+03 0.253E+01 0.124E+03 -.305E+03 -.185E+02 -.233E+02 0.238E+02 0.169E+02 -.511E-04 -.475E-04 0.497E-04
-.187E+03 0.245E+03 0.388E+02 0.175E+03 -.283E+03 -.450E+02 0.124E+02 0.375E+02 0.635E+01 0.231E-03 0.990E-04 -.426E-04
0.216E+03 0.682E+02 0.728E+02 -.224E+03 -.101E+03 -.836E+02 0.799E+01 0.330E+02 0.115E+02 -.605E-05 -.408E-04 -.310E-04
-----------------------------------------------------------------------------------------------
-.823E+01 -.688E+02 -.330E+02 0.000E+00 -.426E-13 -.142E-13 0.824E+01 0.688E+02 0.330E+02 0.478E-03 0.837E-04 -.123E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.41678 9.76592 10.62851 -1.714168 -0.934711 -2.591737
6.56628 11.28152 9.40528 -1.971148 -3.794225 -1.521892
7.16257 12.37323 9.64422 1.933523 5.246687 1.022235
4.70356 7.91523 11.35504 -0.160167 0.001767 0.391362
8.81084 10.39200 9.71906 -1.261627 0.796312 -0.220834
4.21594 11.34615 10.30370 0.028418 0.631436 0.408840
6.05899 11.04105 8.42057 0.230171 0.465144 1.053972
7.02315 13.28938 9.01972 0.561141 -0.534425 0.019385
7.84282 12.50248 10.52790 -1.038992 0.494213 -0.352788
4.69175 6.96967 11.91985 0.415544 -0.111588 -0.143456
4.53878 8.74433 12.07612 -0.231661 -0.453080 -0.090583
3.84836 7.91834 10.65369 0.335203 -0.027802 0.015966
24.63805 9.97800 9.70481 -0.001156 0.000489 -0.000242
8.68816 10.95116 8.73933 1.455150 -1.095213 0.140379
8.74902 11.14693 10.54000 1.304355 -0.797439 0.175255
3.12957 11.38527 10.24442 -0.457993 -0.254916 0.020920
4.53706 11.73913 11.29318 -0.304206 0.251363 -0.226996
4.63703 12.02182 9.53278 -0.540873 0.082901 0.168221
5.97187 8.11754 10.68478 0.479830 0.097996 0.898426
8.02245 9.35412 9.86722 0.818448 -0.524002 0.157500
4.71348 10.03773 10.14082 0.120209 0.459093 0.676066
-----------------------------------------------------------------------------------
total drift: 0.016288 -0.001575 0.000241
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -106.3133384692 eV
energy without entropy= -106.2670612156 energy(sigma->0) = -106.29791272
d Force = 0.5420811E+01[ 0.153E+00, 0.107E+02] d Energy = 0.4525517E+01 0.895E+00
d Force = 0.1107376E+03[ 0.978E+02, 0.124E+03] d Ewald = 0.1094000E+03 0.134E+01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.3906289E+01 (-0.4245272E+02)
number of electron 54.0000002 magnetization 2.0002861
augmentation part 2.5270226 magnetization 0.0156839
free energy = -0.102407044503E+03 energy without entropy= -0.102413983349E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 2) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.1452795E+01 (-0.1903466E+01)
number of electron 54.0000005 magnetization 2.0002697
augmentation part 2.6134923 magnetization 0.0094333
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8498
0.8498
free energy = -0.103859839529E+03 energy without entropy= -0.103865641149E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 3) ---------------------------------------
eigenvalue-minimisations : 328
total energy-change (2. order) : 0.5139026E-01 (-0.9886710E-01)
number of electron 54.0000004 magnetization 2.0002457
augmentation part 2.5659674 magnetization 0.0086442
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0351
1.0351 1.0351
free energy = -0.103808449265E+03 energy without entropy= -0.103814287023E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.7215110E-01 (-0.3641458E-01)
number of electron 54.0000004 magnetization 2.0002281
augmentation part 2.5530080 magnetization 0.0113809
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1480
1.4443 1.3364 0.6635
free energy = -0.103880600369E+03 energy without entropy= -0.103886659802E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 5) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.1252402E+00 (-0.2121328E-01)
number of electron 54.0000004 magnetization 2.0002472
augmentation part 2.5505685 magnetization 0.0156529
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1795
2.0272 1.1688 0.8979 0.6242
free energy = -0.104005840561E+03 energy without entropy= -0.104013234405E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 6) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.5070663E-01 (-0.5371896E-02)
number of electron 54.0000004 magnetization 2.0002799
augmentation part 2.5493946 magnetization 0.0175443
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1524
2.1558 1.0112 1.0112 0.9858 0.5978
free energy = -0.104056547188E+03 energy without entropy= -0.104065128042E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 7) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2448719E-01 (-0.8280599E-03)
number of electron 54.0000004 magnetization 2.0003018
augmentation part 2.5473260 magnetization 0.0184044
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1973
2.2304 1.3034 1.3034 0.8747 0.8747 0.5969
free energy = -0.104081034375E+03 energy without entropy= -0.104089500545E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 8) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.2537522E-01 (-0.6580920E-03)
number of electron 54.0000004 magnetization 2.0003068
augmentation part 2.5470181 magnetization 0.0187351
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1999
2.3724 1.4054 1.4054 0.9576 0.9576 0.6925 0.6080
free energy = -0.104106409592E+03 energy without entropy= -0.104114565974E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 9) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.8216627E-02 (-0.8262643E-04)
number of electron 54.0000004 magnetization 2.0003189
augmentation part 2.5475137 magnetization 0.0186930
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2259
2.5903 1.6994 1.3099 0.9779 0.9779 0.9735 0.6063 0.6718
free energy = -0.104114626219E+03 energy without entropy= -0.104122835336E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 10) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.6423065E-02 (-0.5338038E-04)
number of electron 54.0000004 magnetization 2.0003340
augmentation part 2.5476579 magnetization 0.0186117
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2363
2.6591 2.0802 1.1788 1.1788 0.9783 0.9783 0.8105 0.6086 0.6545
free energy = -0.104121049284E+03 energy without entropy= -0.104129436067E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 11) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.4416414E-02 (-0.2760493E-04)
number of electron 54.0000004 magnetization 2.0003575
augmentation part 2.5478046 magnetization 0.0186334
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2938
3.0154 2.2369 1.3850 1.3850 0.9991 0.9991 0.8484 0.8172 0.6135 0.6381
free energy = -0.104125465698E+03 energy without entropy= -0.104133849228E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 12) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.5989263E-02 (-0.5473200E-04)
number of electron 54.0000004 magnetization 2.0003737
augmentation part 2.5477359 magnetization 0.0186209
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4033
4.0576 2.4213 1.8521 0.9793 0.9793 1.0506 1.0506 1.0618 0.7302 0.6099
0.6431
free energy = -0.104131454961E+03 energy without entropy= -0.104139782292E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 13) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2948634E-02 (-0.2579633E-04)
number of electron 54.0000004 magnetization 2.0003876
augmentation part 2.5477410 magnetization 0.0186020
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4284
4.6945 2.5778 1.6847 1.3269 0.9559 0.9559 1.0792 1.0792 0.8279 0.7177
0.6206 0.6206
free energy = -0.104134403595E+03 energy without entropy= -0.104142776454E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 14) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1676502E-02 (-0.7414639E-05)
number of electron 54.0000004 magnetization 2.0004016
augmentation part 2.5477366 magnetization 0.0186232
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4964
5.4137 2.6418 1.8125 1.8125 0.9486 0.9486 1.1703 0.9921 0.9921 0.7999
0.6924 0.6141 0.6141
free energy = -0.104136080097E+03 energy without entropy= -0.104144479642E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 15) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1291028E-02 (-0.5929002E-05)
number of electron 54.0000004 magnetization 2.0004116
augmentation part 2.5477681 magnetization 0.0186345
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5524
6.1379 2.6519 2.3526 1.5042 1.5042 0.9436 0.9436 1.0272 1.0272 0.8695
0.8695 0.6725 0.6148 0.6148
free energy = -0.104137371125E+03 energy without entropy= -0.104145768113E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 16) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.6444924E-03 (-0.2241201E-05)
number of electron 54.0000004 magnetization 2.0004204
augmentation part 2.5477930 magnetization 0.0186394
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6067
6.8305 2.9631 2.5704 1.6193 1.6193 0.9451 0.9451 1.1380 0.9714 0.9714
0.8883 0.7476 0.6158 0.6253 0.6496
free energy = -0.104138015617E+03 energy without entropy= -0.104146406155E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 17) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.5143012E-03 (-0.1165882E-05)
number of electron 54.0000004 magnetization 2.0004281
augmentation part 2.5477827 magnetization 0.0186462
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6519
7.3639 3.4085 2.5741 1.9265 1.3987 1.3987 0.9430 0.9430 1.0564 1.0564
0.9057 0.8495 0.7268 0.6417 0.6192 0.6192
free energy = -0.104138529918E+03 energy without entropy= -0.104146921963E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 18) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2476590E-03 (-0.6707842E-06)
number of electron 54.0000004 magnetization 2.0004342
augmentation part 2.5477672 magnetization 0.0186530
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6969
7.8198 3.9853 2.5677 2.2191 1.5161 1.5161 0.9453 0.9453 1.0205 1.0205
0.9633 0.9633 0.7987 0.6928 0.6444 0.6148 0.6148
free energy = -0.104138777577E+03 energy without entropy= -0.104147173251E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 19) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1381306E-03 (-0.3185959E-06)
number of electron 54.0000004 magnetization 2.0004386
augmentation part 2.5477606 magnetization 0.0186570
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7169
8.1393 4.3403 2.5018 2.5018 1.5755 1.5755 0.9435 0.9435 1.0650 1.0650
1.0636 0.9772 0.8291 0.8291 0.6899 0.6139 0.6249 0.6249
free energy = -0.104138915708E+03 energy without entropy= -0.104147310482E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 20) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.6949143E-04 (-0.1156236E-06)
number of electron 54.0000004 magnetization 2.0004426
augmentation part 2.5477652 magnetization 0.0186603
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7394
8.4370 4.5897 2.6352 2.6352 1.8993 1.3188 1.3188 0.9466 0.9466 1.0636
1.0636 1.0085 1.0085 0.8856 0.7567 0.6762 0.6145 0.6225 0.6225
free energy = -0.104138985199E+03 energy without entropy= -0.104147378760E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 21) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.3430594E-04 (-0.6769926E-07)
number of electron 54.0000004 magnetization 2.0004465
augmentation part 2.5477736 magnetization 0.0186630
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7842
8.7185 5.0592 3.0180 2.5803 2.0822 1.5326 1.5326 0.9454 0.9454 1.0942
1.0942 1.1392 0.9279 0.9279 0.8318 0.7402 0.6526 0.6137 0.6137 0.6343
free energy = -0.104139019505E+03 energy without entropy= -0.104147414092E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 22) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1807216E-04 (-0.5033810E-07)
number of electron 54.0000004 magnetization 2.0004486
augmentation part 2.5477752 magnetization 0.0186651
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8038
8.9205 5.6194 3.3134 2.4333 2.2485 1.5805 1.5805 1.1806 1.1806 0.9467
0.9467 1.1183 0.9786 0.9786 0.8105 0.8105 0.7168 0.6605 0.6128 0.6212
0.6212
free energy = -0.104139037577E+03 energy without entropy= -0.104147432903E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 23) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1219319E-04 (-0.1465810E-07)
number of electron 54.0000004 magnetization 2.0004509
augmentation part 2.5477714 magnetization 0.0186673
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8131
9.0326 5.9861 3.4825 2.5541 2.3211 1.6058 1.6058 1.2202 1.2202 0.9462
0.9462 1.0861 1.0861 0.9829 0.9829 0.8076 0.8076 0.7028 0.6534 0.6201
0.6201 0.6166
free energy = -0.104139049771E+03 energy without entropy= -0.104147444561E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 24) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.4040038E-05 (-0.9843137E-08)
number of electron 54.0000004 magnetization 2.0004509
augmentation part 2.5477714 magnetization 0.0186673
free energy = -0.104139053811E+03 energy without entropy= -0.104147448351E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0380 2 -58.5395 3 -58.5408 4 -59.6074 5 -61.5875
6 -59.0773 7 -42.7938 8 -42.9341 9 -42.8539 10 -41.6957
11 -41.5984 12 -41.5653 13 -19.0170 14 -41.8894 15 -42.1544
16 -41.2413 17 -41.1740 18 -41.1426 19 -81.1259 20 -82.8299
21 -80.1161
E-fermi : -3.1996 XC(G=0): -0.2608 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -30.0395 1.00000
2 -26.5142 1.00000
3 -25.5567 1.00000
4 -18.4449 1.00000
5 -17.2479 1.00000
6 -16.3557 1.00000
7 -15.8470 1.00000
8 -14.9359 1.00000
9 -14.2994 1.00000
10 -13.2332 1.00000
11 -12.8889 1.00000
12 -12.3447 1.00000
13 -11.8851 1.00000
14 -11.3720 1.00000
15 -11.2415 1.00000
16 -10.9701 1.00000
17 -10.6518 1.00000
18 -10.1399 1.00000
19 -9.6415 1.00000
20 -8.2090 1.00000
21 -7.6883 1.00000
22 -7.5511 1.00000
23 -7.5038 1.00000
24 -6.7500 1.00000
25 -6.3920 1.00000
26 -5.9782 1.00000
27 -5.4120 1.00000
28 -3.3716 1.00389
29 -2.7552 -0.00366
30 -1.8310 -0.00000
31 -0.4666 -0.00000
32 -0.3683 -0.00000
33 -0.2202 -0.00000
34 -0.0486 -0.00000
35 0.0392 -0.00000
36 0.1915 -0.00000
37 0.2226 -0.00000
38 0.2729 -0.00000
39 0.3062 -0.00000
40 0.3521 -0.00000
41 0.3740 -0.00000
42 0.3790 -0.00000
43 0.4007 -0.00000
44 0.4345 -0.00000
45 0.4694 -0.00000
46 0.5064 -0.00000
47 0.5352 -0.00000
48 0.5591 -0.00000
49 0.6008 -0.00000
50 0.6111 -0.00000
51 0.6548 -0.00000
52 0.6736 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -29.9830 1.00000
2 -26.4434 1.00000
3 -25.5160 1.00000
4 -18.3632 1.00000
5 -17.1866 1.00000
6 -16.3318 1.00000
7 -15.7565 1.00000
8 -14.8472 1.00000
9 -14.1887 1.00000
10 -13.1742 1.00000
11 -12.8318 1.00000
12 -12.2404 1.00000
13 -11.8319 1.00000
14 -11.3068 1.00000
15 -11.1988 1.00000
16 -10.9385 1.00000
17 -10.6188 1.00000
18 -10.1239 1.00000
19 -9.6023 1.00000
20 -8.0502 1.00000
21 -7.6255 1.00000
22 -7.4298 1.00000
23 -6.6953 1.00000
24 -6.3162 1.00000
25 -5.8534 1.00000
26 -5.3269 1.00000
27 -2.6332 -0.00023
28 -1.9135 -0.00000
29 -1.5830 -0.00000
30 -0.3636 -0.00000
31 -0.2783 -0.00000
32 -0.1660 -0.00000
33 0.0354 -0.00000
34 0.1196 -0.00000
35 0.2429 -0.00000
36 0.2933 -0.00000
37 0.3087 -0.00000
38 0.3521 -0.00000
39 0.4221 -0.00000
40 0.4737 -0.00000
41 0.4772 -0.00000
42 0.5143 -0.00000
43 0.5217 -0.00000
44 0.5441 -0.00000
45 0.5624 -0.00000
46 0.5708 -0.00000
47 0.6360 -0.00000
48 0.6637 -0.00000
49 0.6823 -0.00000
50 0.7048 -0.00000
51 0.7236 -0.00000
52 0.7630 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.696 27.487 -0.028 -0.012 0.013 -0.052 -0.024 0.025
27.487 38.364 -0.038 -0.017 0.019 -0.072 -0.033 0.035
-0.028 -0.038 4.370 0.004 0.001 8.153 0.007 0.001
-0.012 -0.017 0.004 4.372 0.000 0.007 8.157 0.000
0.013 0.019 0.001 0.000 4.370 0.001 0.000 8.153
-0.052 -0.072 8.153 0.007 0.001 15.219 0.013 0.002
-0.024 -0.033 0.007 8.157 0.000 0.013 15.227 0.000
0.025 0.035 0.001 0.000 8.153 0.002 0.000 15.220
pseudopotential strength for first ion, spin component: 2
19.637 27.405 -0.033 -0.031 0.004 -0.062 -0.058 0.008
27.405 38.252 -0.046 -0.043 0.006 -0.087 -0.080 0.011
-0.033 -0.046 4.352 -0.003 0.000 8.119 -0.005 0.000
-0.031 -0.043 -0.003 4.342 -0.004 -0.005 8.101 -0.008
0.004 0.006 0.000 -0.004 4.346 0.000 -0.008 8.109
-0.062 -0.087 8.119 -0.005 0.000 15.156 -0.010 0.001
-0.058 -0.080 -0.005 8.101 -0.008 -0.010 15.123 -0.014
0.008 0.011 0.000 -0.008 8.109 0.001 -0.014 15.138
total augmentation occupancy for first ion, spin component: 1
11.056 -5.909 -2.965 -0.195 -2.215 1.123 -0.042 0.816
-5.909 3.521 1.982 0.258 1.375 -0.707 0.023 -0.454
-2.965 1.982 7.019 -1.634 0.308 -2.301 0.582 -0.058
-0.195 0.258 -1.634 2.452 -0.221 0.587 -0.614 0.120
-2.215 1.375 0.308 -0.221 4.957 -0.066 0.107 -1.610
1.123 -0.707 -2.301 0.587 -0.066 0.791 -0.209 0.022
-0.042 0.023 0.582 -0.614 0.107 -0.209 0.178 -0.040
0.816 -0.454 -0.058 0.120 -1.610 0.022 -0.040 0.554
total augmentation occupancy for first ion, spin component: 2
0.651 -0.500 -0.044 -0.039 -0.057 0.005 -0.043 -0.016
-0.500 0.482 0.105 0.225 0.144 -0.013 0.014 0.009
-0.044 0.105 0.168 0.094 0.065 -0.056 0.009 -0.002
-0.039 0.225 0.094 0.333 0.146 0.002 -0.038 0.006
-0.057 0.144 0.065 0.146 0.159 -0.008 -0.003 -0.025
0.005 -0.013 -0.056 0.002 -0.008 0.020 -0.006 0.001
-0.043 0.014 0.009 -0.038 -0.003 -0.006 0.009 -0.001
-0.016 0.009 -0.002 0.006 -0.025 0.001 -0.001 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1526.59648 2691.59637 532.38379 233.42315 -677.96996 -461.74773
Hartree 2043.27899 3073.25177 1519.93463 125.92105 -506.21184 -371.09166
E(xc) -216.46342 -216.16324 -217.57233 0.30764 -0.32481 -0.12015
Local -4123.44166 -6298.96535 -2646.15431 -342.87372 1172.46905 827.28457
n-local -89.34103 -87.49089 -97.02153 0.06908 -3.02537 -1.89965
augment 13.68284 12.92523 17.00039 -0.64930 0.78034 0.63718
Kinetic 858.78040 848.83812 894.18981 -11.37657 7.61955 3.56841
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 14.0367544 24.9361530 3.7045923 4.8213260 -6.6630432 -3.3690172
in kB 1.8741141 3.3293449 0.4946178 0.6437183 -0.8896147 -0.4498136
external PRESSURE = 1.8993590 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.747E+02 -.128E+02 -.398E+02 0.693E+02 0.166E+02 0.474E+02 0.543E+01 0.326E+01 -.760E+01 -.192E-04 -.492E-04 -.582E-04
-.320E+01 -.721E+02 0.104E+03 0.770E+01 0.706E+02 -.990E+02 -.189E+00 0.569E+01 -.202E+01 -.685E-05 -.450E-05 -.282E-04
-.595E+02 -.203E+03 0.356E+01 0.571E+02 0.201E+03 -.388E+01 -.156E+01 -.497E+01 -.982E+00 0.184E-04 0.242E-04 -.233E-04
0.164E+03 0.156E+03 -.111E+03 -.173E+03 -.158E+03 0.115E+03 0.665E+01 0.130E+01 -.256E+01 0.123E-04 -.211E-04 -.643E-04
-.297E+03 -.152E+03 0.480E+02 0.312E+03 0.177E+03 -.531E+02 -.405E+01 -.622E+01 0.130E+01 -.399E-04 -.618E-04 -.257E-04
0.195E+03 -.198E+03 -.259E+02 -.199E+03 0.207E+03 0.267E+02 0.239E+01 -.573E+01 -.242E+00 -.815E-05 -.572E-04 -.189E-04
0.251E+02 -.465E+01 0.892E+02 -.298E+02 0.370E+01 -.978E+02 0.324E+01 0.133E+01 0.582E+01 -.435E-05 -.100E-05 -.892E-05
-.247E+01 -.754E+02 0.459E+02 0.127E+01 0.838E+02 -.532E+02 0.103E+01 -.524E+01 0.496E+01 0.623E-06 -.483E-05 -.247E-05
-.459E+02 -.428E+02 -.544E+02 0.513E+02 0.435E+02 0.626E+02 -.399E+01 0.469E-01 -.566E+01 -.336E-06 0.369E-06 -.130E-04
0.183E+02 0.735E+02 -.455E+02 -.182E+02 -.780E+02 0.480E+02 0.200E+00 0.467E+01 -.285E+01 -.224E-05 0.528E-05 -.192E-04
0.376E+02 -.171E+02 -.739E+02 -.388E+02 0.208E+02 0.774E+02 0.113E+01 -.403E+01 -.354E+01 -.824E-05 -.546E-05 -.193E-04
0.756E+02 0.325E+02 0.270E+02 -.791E+02 -.325E+02 -.301E+02 0.428E+01 -.126E+00 0.324E+01 0.809E-05 0.180E-05 -.130E-05
0.429E+01 0.232E-01 0.227E+00 -.428E+01 -.230E-01 -.227E+00 -.101E-02 0.116E-03 -.249E-04 0.255E-05 0.168E-05 0.161E-05
-.469E+02 -.307E+02 0.669E+02 0.479E+02 0.321E+02 -.703E+02 -.253E+00 -.252E+01 0.402E+01 -.440E-05 -.685E-05 0.419E-05
-.538E+02 -.449E+02 -.501E+02 0.552E+02 0.476E+02 0.535E+02 -.607E+00 -.346E+01 -.351E+01 -.452E-05 -.541E-05 -.191E-04
0.893E+02 -.223E+02 0.289E+01 -.946E+02 0.224E+02 -.312E+01 0.539E+01 -.281E+00 0.357E+00 0.188E-05 -.376E-05 -.431E-06
0.121E+02 -.529E+02 -.702E+02 -.109E+02 0.554E+02 0.749E+02 -.160E+01 -.201E+01 -.473E+01 -.898E-05 -.265E-05 -.966E-05
0.198E+02 -.685E+02 0.451E+02 -.184E+02 0.721E+02 -.485E+02 -.195E+01 -.337E+01 0.366E+01 -.361E-05 -.410E-05 -.229E-05
-.115E+03 0.283E+03 -.229E+02 0.142E+03 -.313E+03 0.193E+02 -.270E+02 0.252E+02 0.331E+01 0.150E-05 -.262E-04 -.851E-04
-.164E+03 0.296E+03 0.154E+02 0.136E+03 -.364E+03 -.815E+01 0.198E+02 0.491E+02 -.420E+01 0.706E-04 -.251E-04 -.114E-04
0.206E+03 0.733E+02 0.501E+02 -.213E+03 -.108E+03 -.568E+02 0.726E+01 0.300E+02 0.633E+01 -.840E-04 -.174E-04 -.562E-04
-----------------------------------------------------------------------------------------------
-.156E+02 -.826E+02 0.488E+01 -.568E-13 0.156E-12 -.142E-13 0.156E+02 0.826E+02 -.490E+01 -.788E-04 -.263E-03 -.461E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.30765 9.60473 10.42889 0.022118 7.086193 -0.009057
6.54968 11.23066 9.35181 4.319390 4.190967 3.009886
7.18677 12.53509 9.68111 -3.897521 -7.547868 -1.302628
4.73329 7.90931 11.35139 -2.022265 -0.543178 1.371747
8.67121 10.33597 9.73261 10.046975 19.267657 -3.837299
4.20571 11.33745 10.31493 -1.493588 4.179453 0.548113
6.05866 11.06022 8.46852 -1.376584 0.377905 -2.733937
7.06313 13.26738 9.01074 -0.172594 3.078817 -2.379138
7.77680 12.54436 10.51083 1.381623 0.749561 2.504368
4.71771 6.95367 11.91770 0.350694 0.148731 -0.348327
4.52082 8.72341 12.07840 -0.133129 -0.372673 0.006311
3.85835 7.91679 10.65135 0.781587 -0.092894 0.054201
24.63795 9.97801 9.70481 -0.000754 0.000486 0.000505
8.78304 10.89521 8.71889 0.800357 -1.096350 0.566337
8.83817 11.10356 10.56445 0.799808 -0.761777 -0.118590
3.09928 11.36935 10.24619 0.008937 -0.251847 0.129012
4.52426 11.75875 11.29163 -0.408231 0.517220 -0.024836
4.60359 12.03233 9.53922 -0.540197 0.176888 0.245320
5.98246 8.15492 10.78252 0.058287 -5.025561 -0.296171
8.12955 9.41785 9.87749 -8.698147 -19.370877 3.011592
4.71843 10.14195 10.19752 0.173233 -4.710854 -0.397408
-----------------------------------------------------------------------------------
total drift: 0.009274 -0.004116 -0.013788
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -104.1390538106 eV
energy without entropy= -104.1474483513 energy(sigma->0) = -104.14185199
d Force =-0.2670167E+01[-0.841E+01, 0.307E+01] d Energy =-0.2174285E+01-0.496E+00
d Force =-0.6765014E+02[-0.703E+02,-0.650E+02] d Ewald =-0.6815367E+02 0.504E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: 2.174285 1 .order 2.670167 -3.073454 8.413788
(g-gl).g = 0.412E+01 g.g = 0.384E+01 gl.gl = 0.597E+01
g(Force) = 0.384E+01 g(Stress)= 0.000E+00 ortho =-0.278E+00
gamma = 0.69082
trial = 0.84146
opt step = 0.27290 (harmonic = 0.22514) maximal distance =0.05249280
next E = -106.828631 (d E = -0.51529)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2404994E+01 (-0.1959589E+02)
number of electron 53.9999979 magnetization 2.0048322
augmentation part 2.4583713 magnetization -0.0237072
free energy = -0.106544043653E+03 energy without entropy= -0.106512951329E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 2) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.3026809E+00 (-0.6868397E+00)
number of electron 53.9999980 magnetization 2.0046050
augmentation part 2.4610004 magnetization 0.0565194
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7297
0.7297
free energy = -0.106846724545E+03 energy without entropy= -0.106804919478E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.2359028E+00 (-0.9433506E-01)
number of electron 53.9999981 magnetization 2.0044332
augmentation part 2.4396713 magnetization 0.0364656
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5719
0.5719 0.5719
free energy = -0.106610821774E+03 energy without entropy= -0.106576586298E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1462496E+00 (-0.2392557E-01)
number of electron 53.9999981 magnetization 2.0040597
augmentation part 2.4354441 magnetization 0.0349122
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8274
0.9306 0.9306 0.6210
free energy = -0.106757071353E+03 energy without entropy= -0.106727977741E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 5) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.5694929E-01 (-0.9746698E-01)
number of electron 53.9999980 magnetization 2.0042560
augmentation part 2.4553650 magnetization 0.0450153
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9673
1.7747 1.0486 0.5230 0.5230
free energy = -0.106814020647E+03 energy without entropy= -0.106773868794E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 6) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) : 0.4753564E-01 (-0.4892057E-01)
number of electron 53.9999981 magnetization 2.0040148
augmentation part 2.4365786 magnetization 0.0395610
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9920
2.1198 1.1105 0.6635 0.5331 0.5331
free energy = -0.106766485009E+03 energy without entropy= -0.106723473848E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 7) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2287719E-01 (-0.3162050E-02)
number of electron 53.9999981 magnetization 2.0037552
augmentation part 2.4369310 magnetization 0.0375597
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0073
2.2838 1.0399 1.0399 0.5281 0.5281 0.6242
free energy = -0.106789362199E+03 energy without entropy= -0.106750682286E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 8) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.6996257E-02 (-0.4454423E-03)
number of electron 53.9999981 magnetization 2.0034886
augmentation part 2.4396385 magnetization 0.0388609
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0212
2.3513 1.1446 1.1446 0.5230 0.5230 0.8557 0.6058
free energy = -0.106796358456E+03 energy without entropy= -0.106753580447E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 9) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2758151E-02 (-0.7215087E-04)
number of electron 53.9999981 magnetization 2.0030861
augmentation part 2.4392244 magnetization 0.0386566
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0626
2.3382 1.5362 1.1011 1.1011 0.5238 0.5238 0.7662 0.6103
free energy = -0.106799116607E+03 energy without entropy= -0.106755805490E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 10) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2109600E-02 (-0.5106399E-04)
number of electron 53.9999981 magnetization 2.0027709
augmentation part 2.4387127 magnetization 0.0382426
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1010
2.6011 1.7145 0.5237 0.5237 1.2713 0.9771 0.9771 0.7030 0.6178
free energy = -0.106801226207E+03 energy without entropy= -0.106758018350E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 11) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.1407353E-02 (-0.2277930E-04)
number of electron 53.9999981 magnetization 2.0023519
augmentation part 2.4384723 magnetization 0.0376819
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1451
2.7429 1.9854 1.2847 1.2847 0.5240 0.5240 0.9138 0.9138 0.6225 0.6549
free energy = -0.106802633560E+03 energy without entropy= -0.106759789393E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 12) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1903092E-02 (-0.2106128E-04)
number of electron 53.9999981 magnetization 2.0019676
augmentation part 2.4386618 magnetization 0.0374179
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2023
3.0098 2.3844 1.4413 1.4413 0.5240 0.5240 0.9174 0.9174 0.7893 0.6273
0.6495
free energy = -0.106804536652E+03 energy without entropy= -0.106761379318E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 13) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1449446E-02 (-0.1361450E-04)
number of electron 53.9999981 magnetization 2.0015923
augmentation part 2.4386535 magnetization 0.0370918
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2639
3.6596 2.4824 1.5287 1.5287 0.5240 0.5240 1.0719 0.9179 0.9179 0.7496
0.6309 0.6309
free energy = -0.106805986098E+03 energy without entropy= -0.106762725806E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 14) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1137492E-02 (-0.8445322E-05)
number of electron 53.9999981 magnetization 2.0012843
augmentation part 2.4385109 magnetization 0.0367547
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3385
4.4526 2.6073 1.6283 1.6283 0.5240 0.5240 0.9260 0.9260 1.1071 1.0937
0.7217 0.6306 0.6306
free energy = -0.106807123590E+03 energy without entropy= -0.106763973805E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 15) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.7343309E-03 (-0.4484308E-05)
number of electron 53.9999981 magnetization 2.0010715
augmentation part 2.4384200 magnetization 0.0365216
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4061
5.3609 2.6159 2.0721 1.4478 1.4478 0.5240 0.5240 0.9491 0.9491 0.9197
0.9197 0.6978 0.6243 0.6332
free energy = -0.106807857921E+03 energy without entropy= -0.106764763388E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 16) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.3929440E-03 (-0.1387729E-05)
number of electron 53.9999981 magnetization 2.0008980
augmentation part 2.4384350 magnetization 0.0363652
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4530
6.0527 2.4816 2.4816 1.5334 1.5334 0.5240 0.5240 1.0400 1.0400 0.9507
0.9507 0.7474 0.6875 0.6196 0.6284
free energy = -0.106808250865E+03 energy without entropy= -0.106765119662E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 17) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.2576773E-03 (-0.6559369E-06)
number of electron 53.9999981 magnetization 2.0007070
augmentation part 2.4384612 magnetization 0.0361740
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5179
6.7416 2.8301 2.5645 1.8808 1.3490 1.3490 0.5240 0.5240 0.9641 0.9641
0.9698 0.9698 0.7407 0.6740 0.6267 0.6149
free energy = -0.106808508542E+03 energy without entropy= -0.106765375823E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 18) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.2127133E-03 (-0.6435143E-06)
number of electron 53.9999981 magnetization 2.0005982
augmentation part 2.4384698 magnetization 0.0360603
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5550
7.2264 3.3551 2.4412 2.1394 1.4297 1.4297 0.5240 0.5240 1.0111 1.0111
0.9387 0.9387 0.8357 0.7192 0.6736 0.6184 0.6184
free energy = -0.106808721255E+03 energy without entropy= -0.106765596187E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 19) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.8335724E-04 (-0.2243235E-06)
number of electron 53.9999981 magnetization 2.0004873
augmentation part 2.4384623 magnetization 0.0359525
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5972
7.6959 3.7030 2.5294 2.1367 1.5728 1.5728 0.5240 0.5240 1.1059 1.1059
0.9704 0.9704 0.9378 0.8006 0.6912 0.6755 0.6170 0.6170
free energy = -0.106808804613E+03 energy without entropy= -0.106765674190E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 20) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.5686929E-04 (-0.1295950E-06)
number of electron 53.9999981 magnetization 2.0004120
augmentation part 2.4384511 magnetization 0.0358783
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6194
8.0354 4.1066 2.6507 2.1459 1.9175 1.3028 1.3028 0.5240 0.5240 1.0437
1.0437 0.9279 0.9279 0.9911 0.7437 0.6737 0.6737 0.6168 0.6168
free energy = -0.106808861482E+03 energy without entropy= -0.106765730739E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 21) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3096279E-04 (-0.5431541E-07)
number of electron 53.9999981 magnetization 2.0003406
augmentation part 2.4384537 magnetization 0.0358063
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6604
8.2793 4.6817 2.7591 2.2706 2.0181 1.4204 1.4204 1.1519 1.1519 0.5240
0.5240 0.9540 0.9540 0.9543 0.8336 0.7642 0.6580 0.6580 0.6147 0.6147
free energy = -0.106808892445E+03 energy without entropy= -0.106765763991E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 22) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1662451E-04 (-0.2989964E-07)
number of electron 53.9999981 magnetization 2.0002811
augmentation part 2.4384600 magnetization 0.0357467
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6811
8.4622 5.1016 2.8713 2.4669 2.1003 1.4878 1.4878 0.5240 0.5240 1.1233
1.1233 0.9463 0.9463 1.0326 1.0326 0.7993 0.7368 0.6617 0.6470 0.6143
0.6143
free energy = -0.106808909069E+03 energy without entropy= -0.106765781387E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 23) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.8754570E-05 (-0.1382368E-07)
number of electron 53.9999981 magnetization 2.0002811
augmentation part 2.4384600 magnetization 0.0357467
free energy = -0.106808917824E+03 energy without entropy= -0.106765788491E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.1698 2 -58.7474 3 -58.8016 4 -59.2686 5 -61.1730
6 -59.1289 7 -42.2858 8 -42.3114 9 -42.4854 10 -41.5185
11 -41.4983 12 -41.3284 13 -20.7324 14 -42.4746 15 -42.7481
16 -41.5503 17 -41.4457 18 -41.4589 19 -80.3883 20 -81.8832
21 -79.8213
E-fermi : -4.1162 XC(G=0): -0.2608 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.7164 1.00000
2 -25.4629 1.00000
3 -24.6158 1.00000
4 -19.2179 1.00000
5 -16.8456 1.00000
6 -16.2287 1.00000
7 -16.0792 1.00000
8 -14.5577 1.00000
9 -13.9130 1.00000
10 -12.3740 1.00000
11 -12.2974 1.00000
12 -11.5979 1.00000
13 -11.2530 1.00000
14 -11.0030 1.00000
15 -10.7830 1.00000
16 -10.6949 1.00000
17 -10.3264 1.00000
18 -9.7975 1.00000
19 -9.6913 1.00000
20 -8.2722 1.00000
21 -7.5018 1.00000
22 -7.4877 1.00000
23 -7.2474 1.00000
24 -6.7733 1.00000
25 -6.5665 1.00000
26 -6.3403 1.00000
27 -5.5171 1.00000
28 -4.1742 0.73446
29 -4.0582 0.26554
30 -1.4452 -0.00000
31 -0.5228 -0.00000
32 -0.2730 -0.00000
33 -0.1542 -0.00000
34 -0.0299 -0.00000
35 0.0423 -0.00000
36 0.1818 -0.00000
37 0.2486 -0.00000
38 0.2896 -0.00000
39 0.3360 -0.00000
40 0.3544 -0.00000
41 0.3836 -0.00000
42 0.3923 -0.00000
43 0.4246 -0.00000
44 0.4357 -0.00000
45 0.4870 -0.00000
46 0.5183 -0.00000
47 0.5327 -0.00000
48 0.5499 -0.00000
49 0.5851 -0.00000
50 0.6087 -0.00000
51 0.6535 -0.00000
52 0.6790 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.6138 1.00000
2 -25.4099 1.00000
3 -24.5738 1.00000
4 -19.1650 1.00000
5 -16.7490 1.00000
6 -16.2152 1.00000
7 -15.9420 1.00000
8 -14.4861 1.00000
9 -13.7856 1.00000
10 -12.2798 1.00000
11 -12.2294 1.00000
12 -11.4953 1.00000
13 -11.2191 1.00000
14 -10.9287 1.00000
15 -10.6679 1.00000
16 -10.6538 1.00000
17 -10.2963 1.00000
18 -9.7613 1.00000
19 -9.6806 1.00000
20 -8.0445 1.00000
21 -7.3746 1.00000
22 -7.1829 1.00000
23 -6.6901 1.00000
24 -6.4831 1.00000
25 -6.2823 1.00000
26 -5.4106 1.00000
27 -3.4050 -0.00000
28 -2.9161 -0.00000
29 -1.3794 -0.00000
30 -0.4274 -0.00000
31 -0.1948 -0.00000
32 -0.0488 -0.00000
33 0.0244 -0.00000
34 0.1298 -0.00000
35 0.2552 -0.00000
36 0.2947 -0.00000
37 0.3367 -0.00000
38 0.4166 -0.00000
39 0.4609 -0.00000
40 0.4659 -0.00000
41 0.4970 -0.00000
42 0.5114 -0.00000
43 0.5332 -0.00000
44 0.5637 -0.00000
45 0.5793 -0.00000
46 0.6079 -0.00000
47 0.6362 -0.00000
48 0.6811 -0.00000
49 0.6913 -0.00000
50 0.7140 -0.00000
51 0.7583 -0.00000
52 0.7652 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.686 27.473 -0.011 0.005 0.016 -0.020 0.010 0.031
27.473 38.346 -0.015 0.007 0.023 -0.028 0.013 0.042
-0.011 -0.015 4.358 0.005 0.000 8.131 0.009 0.000
0.005 0.007 0.005 4.366 0.000 0.009 8.145 0.000
0.016 0.023 0.000 0.000 4.360 0.000 0.000 8.135
-0.020 -0.028 8.131 0.009 0.000 15.180 0.016 0.000
0.010 0.013 0.009 8.145 0.000 0.016 15.205 0.001
0.031 0.042 0.000 0.000 8.135 0.000 0.001 15.188
pseudopotential strength for first ion, spin component: 2
19.632 27.399 -0.016 -0.010 0.011 -0.029 -0.019 0.020
27.399 38.242 -0.022 -0.014 0.015 -0.041 -0.027 0.028
-0.016 -0.022 4.340 -0.000 -0.000 8.098 -0.001 -0.000
-0.010 -0.014 -0.000 4.337 -0.002 -0.001 8.091 -0.004
0.011 0.015 -0.000 -0.002 4.339 -0.000 -0.004 8.096
-0.029 -0.041 8.098 -0.001 -0.000 15.119 -0.001 -0.000
-0.019 -0.027 -0.001 8.091 -0.004 -0.001 15.106 -0.008
0.020 0.028 -0.000 -0.004 8.096 -0.000 -0.008 15.116
total augmentation occupancy for first ion, spin component: 1
8.863 -4.507 -1.789 -1.308 -1.185 0.689 0.425 0.451
-4.507 2.626 1.265 0.909 0.717 -0.443 -0.239 -0.246
-1.789 1.265 5.363 -0.900 0.261 -1.666 0.309 -0.060
-1.308 0.909 -0.900 2.222 -0.165 0.306 -0.527 0.084
-1.185 0.717 0.261 -0.165 4.572 -0.065 0.078 -1.460
0.689 -0.443 -1.666 0.306 -0.065 0.549 -0.102 0.021
0.425 -0.239 0.309 -0.527 0.078 -0.102 0.149 -0.028
0.451 -0.246 -0.060 0.084 -1.460 0.021 -0.028 0.491
total augmentation occupancy for first ion, spin component: 2
0.492 -0.330 0.007 -0.025 -0.021 -0.004 -0.023 -0.005
-0.330 0.293 0.053 0.201 0.077 -0.006 -0.001 -0.001
0.007 0.053 0.135 0.110 0.036 -0.043 0.001 -0.003
-0.025 0.201 0.110 0.407 0.092 -0.004 -0.036 0.001
-0.021 0.077 0.036 0.092 0.114 -0.006 -0.002 -0.027
-0.004 -0.006 -0.043 -0.004 -0.006 0.015 -0.003 0.001
-0.023 -0.001 0.001 -0.036 -0.002 -0.003 0.007 -0.001
-0.005 -0.001 -0.003 0.001 -0.027 0.001 -0.001 0.009
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1529.58287 2634.60984 539.71529 250.56877 -621.71086 -448.66076
Hartree 2040.17016 3061.87700 1506.46641 140.76422 -491.22415 -367.25651
E(xc) -214.61844 -214.28392 -215.72701 0.33558 -0.27988 -0.08046
Local -4126.26803 -6243.71236 -2637.47105 -378.14079 1110.37057 811.88723
n-local -87.35163 -86.38718 -94.47638 0.12366 -2.47265 -1.85190
augment 13.47274 13.31472 16.36535 -0.38324 0.35503 0.59210
Kinetic 849.15912 841.55807 881.03339 -13.71114 3.85137 2.52811
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 5.0909309 7.9202990 -3.1498571 -0.4429464 -1.1105634 -2.8421811
in kB 0.6797145 1.0574770 -0.4205525 -0.0591399 -0.1482766 -0.3794732
external PRESSURE = 0.4388797 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.686E+02 -.222E+02 -.104E+03 0.634E+02 0.249E+02 0.105E+03 0.382E+01 -.136E+01 -.252E+01 -.503E-04 0.722E-04 0.718E-04
0.123E+02 -.559E+02 0.106E+03 -.112E+02 0.514E+02 -.104E+03 -.363E+00 0.440E+01 -.218E+01 -.490E-04 0.262E-04 0.330E-04
-.728E+02 -.224E+03 0.694E+01 0.723E+02 0.226E+03 -.714E+01 -.506E-01 -.127E+01 0.514E-01 -.787E-04 -.705E-04 -.248E-04
0.157E+03 0.151E+03 -.114E+03 -.164E+03 -.152E+03 0.117E+03 0.622E+01 0.110E+01 -.229E+01 0.269E-05 0.700E-04 0.539E-04
-.294E+03 -.929E+02 0.387E+02 0.300E+03 0.103E+03 -.414E+02 -.637E+01 -.659E+01 0.168E+01 0.533E-04 0.176E-03 -.547E-05
0.185E+03 -.184E+03 -.261E+02 -.188E+03 0.191E+03 0.267E+02 0.230E+01 -.528E+01 -.106E+00 0.197E-04 0.307E-04 0.418E-06
0.234E+02 -.322E+01 0.875E+02 -.261E+02 0.240E+01 -.923E+02 0.254E+01 0.126E+01 0.483E+01 0.533E-05 0.131E-04 0.311E-04
-.232E+01 -.761E+02 0.401E+02 0.182E+01 0.813E+02 -.441E+02 0.861E+00 -.466E+01 0.347E+01 -.619E-05 -.486E-05 0.306E-06
-.456E+02 -.468E+02 -.514E+02 0.487E+02 0.479E+02 0.563E+02 -.343E+01 -.487E+00 -.452E+01 -.108E-04 -.357E-05 -.969E-06
0.182E+02 0.730E+02 -.460E+02 -.180E+02 -.778E+02 0.487E+02 0.181E+00 0.474E+01 -.288E+01 -.249E-05 -.686E-06 0.225E-04
0.355E+02 -.176E+02 -.740E+02 -.367E+02 0.213E+02 0.775E+02 0.966E+00 -.407E+01 -.351E+01 0.504E-05 0.167E-04 0.164E-04
0.759E+02 0.327E+02 0.268E+02 -.797E+02 -.327E+02 -.302E+02 0.431E+01 -.123E+00 0.344E+01 -.165E-04 0.910E-05 -.127E-05
0.428E+01 0.185E-01 0.225E+00 -.428E+01 -.188E-01 -.225E+00 -.106E-02 0.604E-03 0.741E-04 -.261E-06 0.246E-06 -.766E-06
-.425E+02 -.310E+02 0.682E+02 0.434E+02 0.326E+02 -.722E+02 0.454E+00 -.270E+01 0.434E+01 -.658E-05 0.191E-04 -.541E-05
-.500E+02 -.449E+02 -.512E+02 0.512E+02 0.478E+02 0.551E+02 0.712E-01 -.374E+01 -.383E+01 -.537E-05 0.137E-04 0.110E-04
0.891E+02 -.229E+02 0.244E+01 -.950E+02 0.229E+02 -.273E+01 0.563E+01 -.282E+00 0.335E+00 0.150E-04 -.172E-05 0.651E-06
0.124E+02 -.513E+02 -.699E+02 -.112E+02 0.536E+02 0.745E+02 -.156E+01 -.193E+01 -.477E+01 0.515E-05 -.764E-05 -.996E-05
0.196E+02 -.678E+02 0.447E+02 -.181E+02 0.712E+02 -.483E+02 -.204E+01 -.335E+01 0.373E+01 0.695E-05 -.871E-05 0.870E-05
-.105E+03 0.282E+03 -.436E+01 0.129E+03 -.308E+03 -.840E+01 -.242E+02 0.251E+02 0.130E+02 0.296E-04 0.137E-03 0.757E-04
-.179E+03 0.259E+03 0.322E+02 0.164E+03 -.303E+03 -.343E+02 0.151E+02 0.404E+02 0.284E+01 -.130E-03 0.471E-04 0.112E-03
0.214E+03 0.698E+02 0.661E+02 -.223E+03 -.103E+03 -.760E+02 0.843E+01 0.324E+02 0.103E+02 0.118E-04 0.633E-04 0.160E-04
-----------------------------------------------------------------------------------------------
-.128E+02 -.736E+02 -.214E+02 0.568E-13 -.284E-13 0.284E-13 0.128E+02 0.736E+02 0.214E+02 -.201E-03 0.597E-03 0.405E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.38139 9.71365 10.56377 -1.393901 1.344603 -1.494412
6.56089 11.26503 9.38794 0.716255 -0.015322 0.111240
7.17042 12.42572 9.65618 -0.553544 0.030182 -0.150840
4.71320 7.91331 11.35385 -0.692767 -0.100196 0.670610
8.76556 10.37383 9.72345 0.445437 3.837638 -0.969004
4.21262 11.34333 10.30734 -0.282617 1.500134 0.463874
6.05888 11.04726 8.43612 -0.111630 0.446481 -0.002492
7.03612 13.28225 9.01681 0.365034 0.536997 -0.470707
7.82141 12.51606 10.52236 -0.381616 0.625190 0.427793
4.70017 6.96448 11.91915 0.406005 -0.027291 -0.216500
4.53296 8.73755 12.07686 -0.197343 -0.417665 -0.046752
3.85160 7.91784 10.65293 0.482390 -0.047551 0.026097
24.63802 9.97800 9.70481 -0.000379 0.000520 -0.000523
8.71893 10.93302 8.73270 1.307483 -1.055683 0.237674
8.77793 11.13286 10.54793 1.237511 -0.803073 0.092270
3.11975 11.38010 10.24499 -0.287097 -0.256203 0.050657
4.53291 11.74549 11.29268 -0.338373 0.334108 -0.166100
4.62618 12.02523 9.53487 -0.505868 0.129516 0.172374
5.97530 8.12966 10.71648 0.448937 -1.145689 0.240245
8.05718 9.37479 9.87055 -0.571922 -3.864434 0.660446
4.71508 10.07153 10.15921 -0.091996 -1.052261 0.364049
-----------------------------------------------------------------------------------
total drift: 0.000244 -0.004414 0.006174
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -106.8089178238 eV
energy without entropy= -106.7657884913 energy(sigma->0) = -106.79454138
d Force = 0.2863819E+01[ 0.425E-01, 0.569E+01] d Energy = 0.2669864E+01 0.194E+00
d Force = 0.4651767E+02[ 0.455E+02, 0.475E+02] d Ewald = 0.4666845E+02-0.151E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.8573144E-01 (-0.1749507E+02)
number of electron 54.0000055 magnetization 2.0004173
augmentation part 2.4473001 magnetization 0.0436685
free energy = -0.106894640510E+03 energy without entropy= -0.106909903187E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 2) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.1478943E+00 (-0.7250420E+00)
number of electron 54.0000054 magnetization 2.0003920
augmentation part 2.4242788 magnetization 0.0485638
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8329
0.8329
free energy = -0.107042534792E+03 energy without entropy= -0.107056643576E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 3) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.8061054E-01 (-0.1056807E+00)
number of electron 54.0000053 magnetization 2.0016761
augmentation part 2.3983487 magnetization 0.0158394
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7213
0.7213 0.7213
free energy = -0.107123145334E+03 energy without entropy= -0.107138300354E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1461858E+00 (-0.2552178E-01)
number of electron 54.0000054 magnetization 2.0017877
augmentation part 2.4056690 magnetization 0.0435684
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8934
0.9803 0.8499 0.8499
free energy = -0.107269331178E+03 energy without entropy= -0.107283492503E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 5) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.4149651E-01 (-0.2342912E-01)
number of electron 54.0000054 magnetization 2.0022795
augmentation part 2.4062373 magnetization 0.0483218
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0235
1.9020 0.7207 0.7207 0.7506
free energy = -0.107310827684E+03 energy without entropy= -0.107331239630E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 6) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) : 0.9840938E-02 (-0.1460173E-01)
number of electron 54.0000053 magnetization 2.0021887
augmentation part 2.3988956 magnetization 0.0428659
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9911
1.9589 1.0960 0.6690 0.6690 0.5627
free energy = -0.107300986746E+03 energy without entropy= -0.107311101348E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1569597E-01 (-0.1408679E-02)
number of electron 54.0000053 magnetization 2.0019736
augmentation part 2.4008587 magnetization 0.0422076
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0231
2.0412 1.3252 0.6451 0.6451 0.8419 0.6401
free energy = -0.107316682718E+03 energy without entropy= -0.107326482941E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 8) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1400646E-01 (-0.5737254E-03)
number of electron 54.0000053 magnetization 2.0018031
augmentation part 2.4023724 magnetization 0.0431219
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1104
2.4900 1.2911 1.2911 0.6349 0.6349 0.7984 0.6321
free energy = -0.107330689182E+03 energy without entropy= -0.107341371856E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 9) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1041224E-01 (-0.1434170E-03)
number of electron 54.0000053 magnetization 2.0015988
augmentation part 2.4014432 magnetization 0.0426128
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1429
2.6484 1.7967 1.1632 0.6314 0.6314 0.8237 0.8237 0.6243
free energy = -0.107341101423E+03 energy without entropy= -0.107351274773E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 10) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.5686083E-02 (-0.4791275E-04)
number of electron 54.0000053 magnetization 2.0014197
augmentation part 2.4014021 magnetization 0.0425634
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1468
2.7303 2.0495 0.6311 0.6311 1.0021 1.0021 0.9697 0.6525 0.6525
free energy = -0.107346787506E+03 energy without entropy= -0.107356957636E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 11) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3821887E-02 (-0.1796230E-04)
number of electron 54.0000053 magnetization 2.0011234
augmentation part 2.4015006 magnetization 0.0422770
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2240
3.0713 2.2685 1.2808 1.2808 0.6314 0.6314 0.8846 0.8846 0.6533 0.6533
free energy = -0.107350609393E+03 energy without entropy= -0.107360761156E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 12) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.4723383E-02 (-0.4163126E-04)
number of electron 54.0000053 magnetization 2.0009788
augmentation part 2.4014618 magnetization 0.0419887
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2577
3.4185 2.4854 1.4150 1.4150 0.6315 0.6315 0.9140 0.9140 0.6197 0.6948
0.6948
free energy = -0.107355332776E+03 energy without entropy= -0.107365318551E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 13) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1603211E-02 (-0.1027892E-04)
number of electron 54.0000053 magnetization 2.0007588
augmentation part 2.4012987 magnetization 0.0417869
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3567
4.2705 2.5448 1.6696 1.6696 0.6313 0.6313 1.0179 1.0179 0.7799 0.7799
0.6338 0.6338
free energy = -0.107356935987E+03 energy without entropy= -0.107366921487E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 14) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1850623E-02 (-0.1172507E-04)
number of electron 54.0000053 magnetization 2.0006569
augmentation part 2.4011975 magnetization 0.0416882
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4063
5.2396 2.5709 1.9458 1.3289 1.3289 0.6314 0.6314 0.9306 0.9306 0.7425
0.7425 0.6292 0.6292
free energy = -0.107358786610E+03 energy without entropy= -0.107368773622E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 15) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.6227534E-03 (-0.3000780E-05)
number of electron 54.0000053 magnetization 2.0005510
augmentation part 2.4012401 magnetization 0.0415942
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4363
5.7114 2.5915 1.9956 1.3491 1.3491 1.1284 1.1284 0.6314 0.6314 0.8287
0.8287 0.6164 0.6591 0.6591
free energy = -0.107359409364E+03 energy without entropy= -0.107369426688E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 16) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.5375834E-03 (-0.1303457E-05)
number of electron 54.0000053 magnetization 2.0004440
augmentation part 2.4012708 magnetization 0.0414848
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4880
6.2298 2.5543 2.5543 1.5640 1.5640 0.6314 0.6314 1.0498 1.0498 0.8904
0.8904 0.7713 0.6188 0.6601 0.6601
free energy = -0.107359946947E+03 energy without entropy= -0.107369962633E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 17) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.4483655E-03 (-0.1325893E-05)
number of electron 54.0000053 magnetization 2.0003740
augmentation part 2.4012732 magnetization 0.0414105
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5355
6.8538 3.0713 2.5736 1.7552 1.4064 1.1304 1.1304 0.6314 0.6314 0.9460
0.9460 0.8495 0.6949 0.6949 0.6268 0.6268
free energy = -0.107360395312E+03 energy without entropy= -0.107370411220E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 18) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1969055E-03 (-0.4830760E-06)
number of electron 54.0000053 magnetization 2.0003073
augmentation part 2.4012590 magnetization 0.0413450
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5695
7.3662 3.4659 2.5630 1.9138 1.2738 1.2738 1.1478 1.1478 0.6314 0.6314
0.9366 0.9366 0.7413 0.7022 0.6810 0.6499 0.6187
free energy = -0.107360592218E+03 energy without entropy= -0.107370617291E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 19) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.1480025E-03 (-0.2603507E-06)
number of electron 54.0000053 magnetization 2.0002551
augmentation part 2.4012489 magnetization 0.0412947
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6304
7.9311 3.9301 2.6461 2.2273 1.4831 1.4831 1.1261 1.1261 0.6314 0.6314
0.9535 0.9535 0.8780 0.7202 0.7202 0.6443 0.6443 0.6168
free energy = -0.107360740220E+03 energy without entropy= -0.107370771599E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 20) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.7721779E-04 (-0.1372668E-06)
number of electron 54.0000053 magnetization 2.0002150
augmentation part 2.4012516 magnetization 0.0412534
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6472
8.2059 4.2263 2.7085 2.3387 1.5867 1.5867 1.1681 1.1681 0.6314 0.6314
0.9998 0.9998 0.8989 0.7781 0.7781 0.6742 0.6742 0.6208 0.6208
free energy = -0.107360817438E+03 energy without entropy= -0.107370849297E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 21) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3986580E-04 (-0.6006980E-07)
number of electron 54.0000053 magnetization 2.0001727
augmentation part 2.4012569 magnetization 0.0412092
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6842
8.4340 4.6635 2.7785 2.4972 1.8251 1.8251 1.1483 1.1483 0.6314 0.6314
1.0935 1.0935 0.9126 0.9126 0.7543 0.7543 0.6893 0.6493 0.6212 0.6212
free energy = -0.107360857304E+03 energy without entropy= -0.107370885612E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 22) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3321175E-04 (-0.4109236E-07)
number of electron 54.0000053 magnetization 2.0001469
augmentation part 2.4012588 magnetization 0.0411831
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7138
8.5488 5.2487 3.0210 2.5842 2.1840 1.4885 1.4885 1.1635 1.1635 0.6314
0.6314 1.0049 1.0049 0.9327 0.8191 0.8191 0.6916 0.6916 0.6295 0.6295
0.6144
free energy = -0.107360890516E+03 energy without entropy= -0.107370916690E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 23) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.8036000E-05 (-0.1574485E-07)
number of electron 54.0000053 magnetization 2.0001469
augmentation part 2.4012588 magnetization 0.0411831
free energy = -0.107360898552E+03 energy without entropy= -0.107370924770E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.2350 2 -58.8438 3 -58.7177 4 -59.3065 5 -59.8864
6 -59.6244 7 -42.7425 8 -42.5406 9 -42.5323 10 -41.7195
11 -41.9190 12 -41.6040 13 -19.3491 14 -42.8052 15 -42.7923
16 -41.9678 17 -42.3241 18 -42.1222 19 -80.4137 20 -80.1323
21 -80.5622
E-fermi : -3.5583 XC(G=0): -0.2615 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8083 1.00000
2 -24.8903 1.00000
3 -24.5942 1.00000
4 -18.9144 1.00000
5 -17.0901 1.00000
6 -16.7317 1.00000
7 -16.0048 1.00000
8 -14.8769 1.00000
9 -13.1031 1.00000
10 -12.1287 1.00000
11 -11.8833 1.00000
12 -11.4750 1.00000
13 -11.2711 1.00000
14 -11.1037 1.00000
15 -10.6140 1.00000
16 -10.4228 1.00000
17 -10.0032 1.00000
18 -9.8961 1.00000
19 -9.6335 1.00000
20 -8.3370 1.00000
21 -7.5816 1.00000
22 -7.5323 1.00000
23 -7.3008 1.00000
24 -7.1162 1.00000
25 -6.6089 1.00000
26 -6.3313 1.00000
27 -5.8190 1.00000
28 -3.7226 0.99528
29 -3.3941 0.00472
30 -1.7894 -0.00000
31 -0.4967 -0.00000
32 -0.3073 -0.00000
33 -0.1817 -0.00000
34 -0.0665 -0.00000
35 0.0289 -0.00000
36 0.1868 -0.00000
37 0.2422 -0.00000
38 0.2707 -0.00000
39 0.3094 -0.00000
40 0.3335 -0.00000
41 0.3679 -0.00000
42 0.3825 -0.00000
43 0.3886 -0.00000
44 0.4509 -0.00000
45 0.4859 -0.00000
46 0.5172 -0.00000
47 0.5407 -0.00000
48 0.5508 -0.00000
49 0.5950 -0.00000
50 0.6051 -0.00000
51 0.6496 -0.00000
52 0.6896 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.7844 1.00000
2 -24.8430 1.00000
3 -24.4914 1.00000
4 -18.8186 1.00000
5 -17.0808 1.00000
6 -16.6727 1.00000
7 -15.6359 1.00000
8 -14.7944 1.00000
9 -13.0141 1.00000
10 -12.0377 1.00000
11 -11.8259 1.00000
12 -11.4283 1.00000
13 -11.2148 1.00000
14 -11.0331 1.00000
15 -10.5873 1.00000
16 -10.3800 1.00000
17 -9.9681 1.00000
18 -9.8269 1.00000
19 -9.4919 1.00000
20 -8.1567 1.00000
21 -7.5213 1.00000
22 -7.2510 1.00000
23 -7.0182 1.00000
24 -6.4523 1.00000
25 -6.2823 1.00000
26 -5.7581 1.00000
27 -2.7246 -0.00000
28 -2.3225 -0.00000
29 -1.6567 -0.00000
30 -0.4056 -0.00000
31 -0.2335 -0.00000
32 -0.1143 -0.00000
33 0.0246 -0.00000
34 0.1191 -0.00000
35 0.2532 -0.00000
36 0.2920 -0.00000
37 0.3288 -0.00000
38 0.3968 -0.00000
39 0.4524 -0.00000
40 0.4684 -0.00000
41 0.4911 -0.00000
42 0.5067 -0.00000
43 0.5114 -0.00000
44 0.5391 -0.00000
45 0.5636 -0.00000
46 0.5856 -0.00000
47 0.6432 -0.00000
48 0.6718 -0.00000
49 0.6773 -0.00000
50 0.7130 -0.00000
51 0.7287 -0.00000
52 0.7738 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.693 27.483 -0.005 0.008 0.003 -0.009 0.015 0.005
27.483 38.359 -0.007 0.012 0.004 -0.013 0.021 0.007
-0.005 -0.007 4.358 0.005 -0.000 8.131 0.008 -0.000
0.008 0.012 0.005 4.368 0.002 0.008 8.149 0.003
0.003 0.004 -0.000 0.002 4.361 -0.000 0.003 8.136
-0.009 -0.013 8.131 0.008 -0.000 15.181 0.015 -0.000
0.015 0.021 0.008 8.149 0.003 0.015 15.213 0.006
0.005 0.007 -0.000 0.003 8.136 -0.000 0.006 15.189
pseudopotential strength for first ion, spin component: 2
19.656 27.431 -0.007 -0.001 -0.003 -0.014 -0.001 -0.006
27.431 38.288 -0.010 -0.001 -0.004 -0.019 -0.002 -0.008
-0.007 -0.010 4.347 0.000 0.000 8.111 0.001 0.000
-0.001 -0.001 0.000 4.348 0.000 0.001 8.112 0.000
-0.003 -0.004 0.000 0.000 4.346 0.000 0.000 8.109
-0.014 -0.019 8.111 0.001 0.000 15.142 0.002 0.000
-0.001 -0.002 0.001 8.112 0.000 0.002 15.145 0.000
-0.006 -0.008 0.000 0.000 8.109 0.000 0.000 15.139
total augmentation occupancy for first ion, spin component: 1
9.788 -5.046 -1.059 -0.811 -2.388 0.428 0.258 0.910
-5.046 2.924 0.802 0.542 1.505 -0.290 -0.134 -0.532
-1.059 0.802 5.592 -1.317 -0.139 -1.741 0.448 0.090
-0.811 0.542 -1.317 2.167 -0.070 0.446 -0.553 0.030
-2.388 1.505 -0.139 -0.070 5.462 0.089 0.032 -1.764
0.428 -0.290 -1.741 0.446 0.089 0.573 -0.153 -0.038
0.258 -0.134 0.448 -0.553 0.032 -0.153 0.156 -0.005
0.910 -0.532 0.090 0.030 -1.764 -0.038 -0.005 0.602
total augmentation occupancy for first ion, spin component: 2
0.413 -0.334 -0.009 0.003 -0.064 -0.001 -0.025 -0.006
-0.334 0.338 0.039 0.089 0.123 -0.003 0.012 0.001
-0.009 0.039 0.078 0.037 0.026 -0.027 0.002 -0.001
0.003 0.089 0.037 0.133 0.076 -0.000 -0.015 -0.002
-0.064 0.123 0.026 0.076 0.106 -0.002 0.000 -0.015
-0.001 -0.003 -0.027 -0.000 -0.002 0.010 -0.002 -0.000
-0.025 0.012 0.002 -0.015 0.000 -0.002 0.004 -0.000
-0.006 0.001 -0.001 -0.002 -0.015 -0.000 -0.000 0.005
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1477.05334 2619.58908 542.84465 189.96112 -644.02994 -452.22098
Hartree 2012.32654 3063.17713 1475.94633 120.36328 -500.67673 -379.73058
E(xc) -214.80125 -214.38508 -215.65464 0.27574 -0.29934 -0.03932
Local -4054.87660 -6236.59038 -2596.65666 -302.71348 1141.69970 830.94715
n-local -86.54520 -85.51616 -96.50860 0.42101 -2.95243 -2.64927
augment 13.38535 13.04057 16.11193 -0.22842 0.41253 0.73766
Kinetic 854.59717 841.30964 875.61940 -11.49076 2.83429 2.20802
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.0835039 1.5689444 2.6465574 -3.4115088 -3.0119214 -0.7473215
in kB 0.2781786 0.2094773 0.3533545 -0.4554868 -0.4021360 -0.0997785
external PRESSURE = 0.2803368 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.748E+02 -.106E+02 -.629E+02 0.710E+02 0.127E+02 0.622E+02 0.637E+01 -.267E+01 -.910E+00 0.121E-03 0.479E-04 -.149E-03
-.166E+01 -.587E+02 0.105E+03 0.392E+01 0.576E+02 -.101E+03 0.447E+00 0.477E+01 -.206E+01 0.187E-03 0.817E-04 -.842E-04
-.612E+02 -.214E+03 0.404E+01 0.601E+02 0.213E+03 -.449E+01 -.101E+01 -.251E+01 -.194E+00 0.115E-03 0.541E-04 -.244E-04
0.157E+03 0.147E+03 -.112E+03 -.163E+03 -.148E+03 0.115E+03 0.613E+01 0.934E+00 -.242E+01 -.159E-03 -.570E-04 0.201E-04
-.241E+03 -.766E+02 0.352E+02 0.244E+03 0.795E+02 -.362E+02 -.454E+01 -.677E+01 0.199E+01 0.412E-04 0.337E-04 -.718E-04
0.179E+03 -.178E+03 -.253E+02 -.182E+03 0.184E+03 0.253E+02 0.212E+01 -.679E+01 -.415E+00 -.592E-04 0.136E-03 -.107E-04
0.252E+02 -.501E+01 0.872E+02 -.285E+02 0.419E+01 -.935E+02 0.296E+01 0.107E+01 0.515E+01 0.230E-04 0.283E-05 -.891E-05
-.391E+01 -.749E+02 0.431E+02 0.328E+01 0.811E+02 -.482E+02 0.641E+00 -.484E+01 0.412E+01 0.222E-04 -.972E-05 0.199E-04
-.445E+02 -.447E+02 -.532E+02 0.482E+02 0.456E+02 0.589E+02 -.356E+01 -.307E+00 -.491E+01 0.969E-05 0.768E-05 -.353E-04
0.170E+02 0.747E+02 -.456E+02 -.168E+02 -.801E+02 0.485E+02 -.104E+00 0.503E+01 -.284E+01 -.160E-04 0.181E-04 -.143E-04
0.362E+02 -.188E+02 -.742E+02 -.376E+02 0.233E+02 0.785E+02 0.106E+01 -.438E+01 -.376E+01 -.187E-04 -.266E-04 -.112E-04
0.754E+02 0.326E+02 0.287E+02 -.795E+02 -.327E+02 -.325E+02 0.430E+01 -.129E+00 0.369E+01 0.295E-05 -.613E-05 0.550E-05
0.429E+01 0.196E-01 0.228E+00 -.429E+01 -.202E-01 -.229E+00 0.138E-02 0.825E-03 0.175E-03 0.344E-05 0.518E-05 -.217E-05
-.462E+02 -.268E+02 0.722E+02 0.473E+02 0.297E+02 -.802E+02 -.368E+00 -.258E+01 0.624E+01 -.438E-05 -.141E-04 0.686E-04
-.527E+02 -.408E+02 -.555E+02 0.543E+02 0.447E+02 0.613E+02 -.730E+00 -.355E+01 -.517E+01 0.183E-05 -.204E-04 -.813E-04
0.887E+02 -.199E+02 0.342E+01 -.942E+02 0.197E+02 -.369E+01 0.555E+01 0.948E-01 0.449E+00 0.221E-05 0.787E-05 -.416E-05
0.113E+02 -.514E+02 -.711E+02 -.958E+01 0.541E+02 0.771E+02 -.179E+01 -.207E+01 -.535E+01 -.465E-05 0.226E-04 -.523E-05
0.190E+02 -.667E+02 0.465E+02 -.170E+02 0.706E+02 -.508E+02 -.215E+01 -.348E+01 0.417E+01 0.551E-05 0.182E-04 -.671E-05
-.109E+03 0.277E+03 -.201E+02 0.136E+03 -.303E+03 0.124E+02 -.280E+02 0.259E+02 0.803E+01 -.122E-03 -.128E-03 -.284E-04
-.204E+03 0.233E+03 0.275E+02 0.203E+03 -.270E+03 -.255E+02 0.175E+01 0.387E+02 -.130E+01 0.348E-03 0.116E-03 -.161E-03
0.222E+03 0.573E+02 0.546E+02 -.238E+03 -.855E+02 -.619E+02 0.141E+02 0.283E+02 0.762E+01 -.562E-04 -.478E-04 -.714E-04
-----------------------------------------------------------------------------------------------
-.311E+01 -.646E+02 -.121E+02 -.284E-13 0.000E+00 -.568E-13 0.311E+01 0.646E+02 0.121E+02 0.442E-03 0.242E-03 -.656E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.28861 9.69610 10.43111 2.533657 -0.568975 -1.659878
6.57937 11.24406 9.37036 2.703983 3.627386 1.591602
7.16071 12.49180 9.66571 -2.104667 -3.440897 -0.650711
4.70082 7.90742 11.37593 0.072043 -0.692682 0.015834
8.72511 10.48605 9.69487 -1.709729 -3.798334 0.957412
4.19859 11.39250 10.32814 -0.853068 -0.395748 -0.364507
6.05483 11.07064 8.45529 -0.324212 0.245006 -1.076732
7.06500 13.29226 8.99667 0.014612 1.420927 -0.957199
7.78149 12.55484 10.53052 0.140393 0.678514 0.776521
4.72485 6.95710 11.91069 0.083446 -0.296260 0.084472
4.51881 8.71448 12.07613 -0.315738 0.126596 0.521225
3.87255 7.91554 10.65290 0.163429 -0.134813 -0.113827
24.63797 9.97803 9.70479 -0.000483 -0.000172 -0.000611
8.80295 10.87348 8.73284 0.807659 0.346000 -1.778379
8.85719 11.08725 10.56099 0.878278 0.360795 0.668217
3.09750 11.36471 10.24748 0.103997 -0.099549 0.179781
4.51589 11.76510 11.28622 -0.098814 0.691421 0.662510
4.59499 12.03400 9.54351 -0.181621 0.387387 -0.147072
5.99532 8.10445 10.76418 -0.342373 -0.230200 0.319313
8.08013 9.26472 9.89786 0.431089 1.674446 0.703224
4.71384 10.07645 10.19477 -2.001880 0.099152 0.268805
-----------------------------------------------------------------------------------
total drift: 0.002634 0.009692 0.007830
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -107.3608985518 eV
energy without entropy= -107.3709247704 energy(sigma->0) = -107.36424062
d Force = 0.6060348E+00[-0.613E+00, 0.183E+01] d Energy = 0.5519807E+00 0.541E-01
d Force = 0.6440423E+02[ 0.663E+02, 0.625E+02] d Ewald = 0.6442094E+02-0.167E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.551981 1 .order -0.606035 -1.825544 0.613475
(g-gl).g = 0.179E+01 g.g = 0.254E+01 gl.gl = 0.384E+01
g(Force) = 0.254E+01 g(Stress)= 0.000E+00 ortho =-0.748E-01
gamma = 0.46447
trial = 0.72775
opt step = 0.52527 (harmonic = 0.54470) maximal distance =0.08100270
next E = -107.447406 (d E = -0.63849)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.7798606E-01 (-0.1380045E+01)
number of electron 54.0000032 magnetization 2.0001157
augmentation part 2.3957661 magnetization 0.0321902
free energy = -0.107438876580E+03 energy without entropy= -0.107438100163E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.9207286E-01 (-0.7530091E-01)
number of electron 54.0000033 magnetization 2.0001110
augmentation part 2.4150889 magnetization 0.0384806
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6133
0.6133
free energy = -0.107346803722E+03 energy without entropy= -0.107341961040E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 3) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.6842418E-01 (-0.1951850E-01)
number of electron 54.0000032 magnetization 2.0001083
augmentation part 2.4188016 magnetization 0.0442151
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6018
0.6018 0.6018
free energy = -0.107415227903E+03 energy without entropy= -0.107415210716E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1729108E-01 (-0.1173577E-01)
number of electron 54.0000032 magnetization 2.0000988
augmentation part 2.4115258 magnetization 0.0391006
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7644
1.0435 0.6248 0.6248
free energy = -0.107432518983E+03 energy without entropy= -0.107426648175E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 5) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.6454306E-02 (-0.2557947E-02)
number of electron 54.0000032 magnetization 2.0000911
augmentation part 2.4106491 magnetization 0.0385710
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9035
1.6810 0.6057 0.6057 0.7216
free energy = -0.107438973289E+03 energy without entropy= -0.107433499167E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 6) ---------------------------------------
eigenvalue-minimisations : 296
total energy-change (2. order) :-0.6499515E-03 (-0.9538713E-03)
number of electron 54.0000032 magnetization 2.0000848
augmentation part 2.4120422 magnetization 0.0401972
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9030
1.6795 0.9773 0.5879 0.5879 0.6825
free energy = -0.107439623241E+03 energy without entropy= -0.107434887665E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 7) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3160700E-02 (-0.1219660E-03)
number of electron 54.0000032 magnetization 2.0000771
augmentation part 2.4117728 magnetization 0.0401938
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9861
2.0798 0.5911 0.5911 1.0160 1.0160 0.6227
free energy = -0.107442783941E+03 energy without entropy= -0.107438150684E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 8) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2415138E-02 (-0.1826706E-04)
number of electron 54.0000032 magnetization 2.0000678
augmentation part 2.4117116 magnetization 0.0402359
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0960
2.5234 1.2852 1.2852 0.5904 0.5904 0.7871 0.6106
free energy = -0.107445199079E+03 energy without entropy= -0.107440671616E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 9) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1933741E-02 (-0.1156918E-04)
number of electron 54.0000032 magnetization 2.0000628
augmentation part 2.4117066 magnetization 0.0401422
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0815
2.5505 1.6389 0.5904 0.5904 0.9646 0.8609 0.8609 0.5958
free energy = -0.107447132820E+03 energy without entropy= -0.107442579733E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 10) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.6262135E-03 (-0.3006191E-05)
number of electron 54.0000032 magnetization 2.0000552
augmentation part 2.4118312 magnetization 0.0401291
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1197
2.6904 1.8346 0.5908 0.5908 1.0984 1.0984 0.8645 0.7006 0.6088
free energy = -0.107447759034E+03 energy without entropy= -0.107443232173E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 11) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.6930575E-03 (-0.2760435E-05)
number of electron 54.0000032 magnetization 2.0000468
augmentation part 2.4118060 magnetization 0.0401646
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1605
2.8583 2.1386 1.2153 1.2153 0.5908 0.5908 0.8497 0.8497 0.6202 0.6764
free energy = -0.107448452091E+03 energy without entropy= -0.107443960236E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 12) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.5636503E-03 (-0.1979056E-05)
number of electron 54.0000032 magnetization 2.0000397
augmentation part 2.4118496 magnetization 0.0401897
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1790
2.9842 2.3709 1.2800 1.2800 0.5908 0.5908 0.9434 0.9434 0.6867 0.6867
0.6117
free energy = -0.107449015742E+03 energy without entropy= -0.107444530802E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 13) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3476333E-03 (-0.1280058E-05)
number of electron 54.0000032 magnetization 2.0000310
augmentation part 2.4118794 magnetization 0.0401767
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2561
3.5308 2.5624 1.5246 1.5246 0.5907 0.5907 0.9775 0.9775 0.7670 0.7670
0.6298 0.6298
free energy = -0.107449363375E+03 energy without entropy= -0.107444870881E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 14) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2737988E-03 (-0.1453790E-05)
number of electron 54.0000032 magnetization 2.0000253
augmentation part 2.4118771 magnetization 0.0401636
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3434
4.6001 2.5848 1.6808 1.6808 0.5908 0.5908 1.0073 1.0073 0.8916 0.8916
0.6936 0.6227 0.6227
free energy = -0.107449637174E+03 energy without entropy= -0.107445136706E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 15) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1028107E-03 (-0.4663634E-06)
number of electron 54.0000032 magnetization 2.0000217
augmentation part 2.4118609 magnetization 0.0401586
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4216
5.7359 2.5361 1.7778 1.7778 0.5908 0.5908 1.1037 1.1037 1.1086 0.8214
0.8214 0.6849 0.6245 0.6245
free energy = -0.107449739985E+03 energy without entropy= -0.107445239228E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 16) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.6322703E-04 (-0.1881787E-06)
number of electron 54.0000032 magnetization 2.0000182
augmentation part 2.4118595 magnetization 0.0401570
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4406
6.1929 2.4710 2.0717 1.6923 1.2768 0.5908 0.5908 1.0923 1.0923 1.0565
0.7865 0.7865 0.6621 0.6232 0.6232
free energy = -0.107449803212E+03 energy without entropy= -0.107445303556E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 17) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.4079214E-04 (-0.1174157E-06)
number of electron 54.0000032 magnetization 2.0000141
augmentation part 2.4118645 magnetization 0.0401545
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5067
6.7195 2.5922 2.5922 1.7201 1.2900 1.2900 1.1625 1.1625 0.5908 0.5908
0.8691 0.8691 0.7688 0.6284 0.6284 0.6336
free energy = -0.107449844004E+03 energy without entropy= -0.107445341289E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 18) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3821694E-04 (-0.1138987E-06)
number of electron 54.0000032 magnetization 2.0000118
augmentation part 2.4118649 magnetization 0.0401511
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5737
7.3759 3.4075 2.6196 1.8507 1.3472 1.3472 1.1703 1.1703 0.5908 0.5908
1.0181 0.8308 0.8308 0.7209 0.6290 0.6290 0.6245
free energy = -0.107449882221E+03 energy without entropy= -0.107445374774E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 19) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1325213E-04 (-0.4544071E-07)
number of electron 54.0000032 magnetization 2.0000099
augmentation part 2.4118642 magnetization 0.0401482
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6023
7.7439 3.8216 2.5651 2.0577 1.4723 1.4723 1.1711 1.1711 0.5908 0.5908
0.9737 0.9287 0.9287 0.7642 0.7118 0.6299 0.6299 0.6176
free energy = -0.107449895473E+03 energy without entropy= -0.107445387240E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 20) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2404279E-05 (-0.1992686E-07)
number of electron 54.0000032 magnetization 2.0000099
augmentation part 2.4118642 magnetization 0.0401482
free energy = -0.107449897877E+03 energy without entropy= -0.107445390085E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.2033 2 -58.7812 3 -58.7375 4 -59.2944 5 -60.2413
6 -59.4787 7 -42.5986 8 -42.4696 9 -42.5162 10 -41.6608
11 -41.7963 12 -41.5256 13 -19.5391 14 -42.7078 15 -42.8226
16 -41.8522 17 -42.0709 18 -41.9338 19 -80.4080 20 -80.5305
21 -80.3476
E-fermi : -3.7251 XC(G=0): -0.2584 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.7653 1.00000
2 -25.3716 1.00000
3 -24.7714 1.00000
4 -18.9817 1.00000
5 -16.8806 1.00000
6 -16.7027 1.00000
7 -16.0419 1.00000
8 -14.7706 1.00000
9 -13.1791 1.00000
10 -12.2157 1.00000
11 -11.9282 1.00000
12 -11.4398 1.00000
13 -11.2858 1.00000
14 -11.0816 1.00000
15 -10.5808 1.00000
16 -10.4830 1.00000
17 -10.1155 1.00000
18 -9.9291 1.00000
19 -9.7276 1.00000
20 -8.3295 1.00000
21 -7.5292 1.00000
22 -7.5236 1.00000
23 -7.2380 1.00000
24 -7.0023 1.00000
25 -6.5661 1.00000
26 -6.4673 1.00000
27 -5.7691 1.00000
28 -3.8575 0.94586
29 -3.5927 0.05414
30 -1.6886 -0.00000
31 -0.4874 -0.00000
32 -0.2864 -0.00000
33 -0.1611 -0.00000
34 -0.0491 -0.00000
35 0.0414 -0.00000
36 0.2089 -0.00000
37 0.2549 -0.00000
38 0.2973 -0.00000
39 0.3355 -0.00000
40 0.3529 -0.00000
41 0.3861 -0.00000
42 0.3956 -0.00000
43 0.4029 -0.00000
44 0.4491 -0.00000
45 0.4892 -0.00000
46 0.5208 -0.00000
47 0.5323 -0.00000
48 0.5647 -0.00000
49 0.6229 -0.00000
50 0.6265 -0.00000
51 0.6680 -0.00000
52 0.7018 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.7141 1.00000
2 -25.2744 1.00000
3 -24.7312 1.00000
4 -18.8976 1.00000
5 -16.8593 1.00000
6 -16.6436 1.00000
7 -15.7315 1.00000
8 -14.6976 1.00000
9 -13.0599 1.00000
10 -12.1394 1.00000
11 -11.8509 1.00000
12 -11.3723 1.00000
13 -11.2424 1.00000
14 -11.0245 1.00000
15 -10.5429 1.00000
16 -10.4393 1.00000
17 -10.0235 1.00000
18 -9.9136 1.00000
19 -9.6020 1.00000
20 -8.1331 1.00000
21 -7.4555 1.00000
22 -7.1497 1.00000
23 -6.9259 1.00000
24 -6.4538 1.00000
25 -6.3890 1.00000
26 -5.7163 1.00000
27 -2.8044 -0.00000
28 -2.5718 -0.00000
29 -1.5792 -0.00000
30 -0.4000 -0.00000
31 -0.2200 -0.00000
32 -0.0881 -0.00000
33 0.0271 -0.00000
34 0.1150 -0.00000
35 0.2461 -0.00000
36 0.2928 -0.00000
37 0.3272 -0.00000
38 0.4156 -0.00000
39 0.4595 -0.00000
40 0.4681 -0.00000
41 0.4773 -0.00000
42 0.5137 -0.00000
43 0.5276 -0.00000
44 0.5490 -0.00000
45 0.5602 -0.00000
46 0.5863 -0.00000
47 0.6190 -0.00000
48 0.6660 -0.00000
49 0.6774 -0.00000
50 0.7094 -0.00000
51 0.7431 -0.00000
52 0.7672 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.689 27.477 -0.006 0.008 0.007 -0.012 0.014 0.012
27.477 38.351 -0.009 0.011 0.009 -0.017 0.020 0.017
-0.006 -0.009 4.358 0.005 -0.000 8.130 0.009 -0.000
0.008 0.011 0.005 4.367 0.001 0.009 8.147 0.002
0.007 0.009 -0.000 0.001 4.360 -0.000 0.002 8.134
-0.012 -0.017 8.130 0.009 -0.000 15.178 0.016 -0.000
0.014 0.020 0.009 8.147 0.002 0.016 15.209 0.004
0.012 0.017 -0.000 0.002 8.134 -0.000 0.004 15.186
pseudopotential strength for first ion, spin component: 2
19.647 27.419 -0.010 -0.003 0.001 -0.018 -0.006 0.002
27.419 38.271 -0.013 -0.004 0.001 -0.025 -0.009 0.002
-0.010 -0.013 4.345 0.000 0.000 8.107 0.000 0.000
-0.003 -0.004 0.000 4.344 -0.000 0.000 8.105 -0.001
0.001 0.001 0.000 -0.000 4.343 0.000 -0.001 8.104
-0.018 -0.025 8.107 0.000 0.000 15.134 0.001 0.000
-0.006 -0.009 0.000 8.105 -0.001 0.001 15.132 -0.002
0.002 0.002 0.000 -0.001 8.104 0.000 -0.002 15.129
total augmentation occupancy for first ion, spin component: 1
9.521 -4.891 -1.314 -0.947 -2.028 0.521 0.301 0.771
-4.891 2.839 0.962 0.643 1.274 -0.345 -0.161 -0.446
-1.314 0.962 5.557 -1.223 -0.013 -1.731 0.416 0.043
-0.947 0.643 -1.223 2.155 -0.072 0.413 -0.541 0.038
-2.028 1.274 -0.013 -0.072 5.187 0.041 0.038 -1.667
0.521 -0.345 -1.731 0.413 0.041 0.570 -0.141 -0.020
0.301 -0.161 0.416 -0.541 0.038 -0.141 0.153 -0.009
0.771 -0.446 0.043 0.038 -1.667 -0.020 -0.009 0.566
total augmentation occupancy for first ion, spin component: 2
0.441 -0.341 -0.004 -0.005 -0.056 -0.002 -0.026 -0.005
-0.341 0.336 0.041 0.121 0.117 -0.004 0.010 0.000
-0.004 0.041 0.093 0.050 0.030 -0.032 0.003 -0.002
-0.005 0.121 0.050 0.190 0.088 -0.000 -0.019 -0.002
-0.056 0.117 0.030 0.088 0.112 -0.003 -0.001 -0.018
-0.002 -0.004 -0.032 -0.000 -0.003 0.011 -0.002 0.000
-0.026 0.010 0.003 -0.019 -0.001 -0.002 0.005 -0.000
-0.005 0.000 -0.002 -0.002 -0.018 0.000 -0.000 0.006
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1490.00994 2626.81936 540.94891 206.81823 -638.85438 -451.25015
Hartree 2020.41516 3064.08510 1483.99088 126.19622 -498.49543 -376.62434
E(xc) -214.76718 -214.35944 -215.68089 0.29291 -0.29454 -0.05119
Local -4073.86809 -6242.90238 -2606.56917 -324.19788 1134.59057 826.07302
n-local -86.73646 -85.93701 -96.05249 0.41001 -2.76244 -2.42270
augment 13.42042 13.13702 16.20093 -0.27653 0.38627 0.70279
Kinetic 853.05384 841.50990 876.97055 -12.28605 2.82530 2.41702
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.4717768 3.2966883 0.7528630 -3.0431005 -2.6046600 -1.1555517
in kB 0.3300187 0.4401566 0.1005183 -0.4062989 -0.3477606 -0.1542832
external PRESSURE = 0.2902312 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.728E+02 -.148E+02 -.745E+02 0.687E+02 0.169E+02 0.743E+02 0.546E+01 -.207E+01 -.142E+01 0.463E-04 0.251E-04 -.350E-04
0.191E+01 -.580E+02 0.106E+03 -.940E-01 0.560E+02 -.102E+03 0.367E+00 0.481E+01 -.218E+01 0.462E-04 0.225E-04 -.504E-05
-.644E+02 -.217E+03 0.478E+01 0.634E+02 0.216E+03 -.522E+01 -.729E+00 -.213E+01 -.131E+00 0.198E-05 -.830E-05 -.210E-05
0.157E+03 0.148E+03 -.113E+03 -.163E+03 -.149E+03 0.115E+03 0.617E+01 0.980E+00 -.239E+01 -.697E-04 -.334E-04 0.405E-04
-.254E+03 -.811E+02 0.364E+02 0.258E+03 0.856E+02 -.380E+02 -.503E+01 -.659E+01 0.189E+01 0.283E-04 -.541E-04 0.266E-05
0.181E+03 -.179E+03 -.254E+02 -.184E+03 0.186E+03 0.256E+02 0.219E+01 -.638E+01 -.323E+00 -.224E-04 0.251E-04 -.637E-05
0.247E+02 -.448E+01 0.873E+02 -.278E+02 0.365E+01 -.932E+02 0.284E+01 0.113E+01 0.506E+01 0.204E-05 0.496E-05 0.130E-05
-.345E+01 -.752E+02 0.423E+02 0.284E+01 0.812E+02 -.470E+02 0.707E+00 -.480E+01 0.394E+01 -.346E-05 -.155E-04 0.834E-05
-.449E+02 -.452E+02 -.527E+02 0.484E+02 0.463E+02 0.582E+02 -.353E+01 -.359E+00 -.480E+01 -.383E-05 -.103E-04 -.132E-04
0.174E+02 0.743E+02 -.457E+02 -.172E+02 -.794E+02 0.486E+02 -.218E-01 0.495E+01 -.286E+01 -.114E-05 -.974E-05 0.461E-05
0.360E+02 -.185E+02 -.742E+02 -.373E+02 0.227E+02 0.782E+02 0.103E+01 -.429E+01 -.369E+01 -.114E-04 -.600E-05 0.384E-05
0.755E+02 0.327E+02 0.282E+02 -.796E+02 -.327E+02 -.319E+02 0.431E+01 -.128E+00 0.362E+01 -.336E-05 -.152E-05 0.639E-05
0.429E+01 0.193E-01 0.227E+00 -.429E+01 -.198E-01 -.228E+00 0.696E-03 0.778E-03 0.163E-03 -.121E-04 -.345E-05 0.185E-05
-.450E+02 -.283E+02 0.712E+02 0.459E+02 0.309E+02 -.780E+02 -.928E-01 -.269E+01 0.573E+01 0.471E-05 -.178E-04 0.318E-04
-.518E+02 -.422E+02 -.544E+02 0.533E+02 0.460E+02 0.598E+02 -.479E+00 -.369E+01 -.485E+01 0.504E-05 -.246E-04 -.296E-04
0.889E+02 -.207E+02 0.315E+01 -.945E+02 0.206E+02 -.343E+01 0.558E+01 -.821E-02 0.418E+00 -.111E-04 -.411E-06 -.309E-06
0.116E+02 -.514E+02 -.707E+02 -.100E+02 0.540E+02 0.763E+02 -.172E+01 -.203E+01 -.518E+01 -.152E-05 0.837E-05 0.924E-05
0.191E+02 -.670E+02 0.460E+02 -.173E+02 0.708E+02 -.501E+02 -.212E+01 -.345E+01 0.404E+01 0.251E-05 0.114E-04 -.787E-05
-.107E+03 0.279E+03 -.157E+02 0.134E+03 -.305E+03 0.676E+01 -.270E+02 0.258E+02 0.929E+01 -.272E-04 -.987E-04 0.537E-04
-.199E+03 0.241E+03 0.287E+02 0.194E+03 -.280E+03 -.275E+02 0.501E+01 0.396E+02 -.440E+00 0.201E-03 0.837E-04 -.524E-04
0.220E+03 0.608E+02 0.580E+02 -.234E+03 -.905E+02 -.662E+02 0.126E+02 0.294E+02 0.849E+01 -.587E-04 0.526E-05 0.206E-04
-----------------------------------------------------------------------------------------------
-.549E+01 -.681E+02 -.142E+02 0.853E-13 -.853E-13 0.853E-13 0.549E+01 0.681E+02 0.142E+02 0.113E-03 -.973E-04 0.330E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.31443 9.70098 10.46802 1.319798 0.080848 -1.685090
6.57423 11.24989 9.37525 2.183438 2.815725 1.216998
7.16341 12.47341 9.66306 -1.735788 -2.605893 -0.575910
4.70426 7.90906 11.36979 -0.144937 -0.525009 0.197922
8.73636 10.45483 9.70283 -1.389202 -2.148052 0.321579
4.20249 11.37882 10.32235 -0.648367 0.105812 -0.118815
6.05596 11.06414 8.44996 -0.238482 0.292691 -0.783851
7.05696 13.28947 9.00228 0.098044 1.185728 -0.798576
7.79260 12.54405 10.52825 -0.010801 0.666161 0.668138
4.71798 6.95915 11.91304 0.172270 -0.219732 0.000472
4.52275 8.72090 12.07633 -0.278119 -0.034880 0.352728
3.86672 7.91618 10.65291 0.250529 -0.111157 -0.075714
24.63798 9.97802 9.70480 -0.000373 -0.000133 -0.001287
8.77957 10.89004 8.73280 0.847320 -0.028934 -1.055352
8.83514 11.09994 10.55736 0.951373 0.064299 0.465774
3.10369 11.36899 10.24679 -0.009719 -0.149425 0.140853
4.52062 11.75965 11.28802 -0.177683 0.586232 0.404372
4.60367 12.03156 9.54111 -0.268635 0.310554 -0.055976
5.98975 8.11146 10.75091 -0.137032 -0.542614 0.321813
8.07374 9.29534 9.89026 0.582488 0.509318 0.756058
4.71419 10.07508 10.18487 -1.366122 -0.251539 0.303863
-----------------------------------------------------------------------------------
total drift: 0.000396 0.009376 0.022757
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -107.4498978771 eV
energy without entropy= -107.4453900851 energy(sigma->0) = -107.44839528
d Force = 0.8685271E-01[ 0.302E-02, 0.171E+00] d Energy = 0.8899933E-01-0.215E-02
d Force =-0.1829243E+02[-0.181E+02,-0.184E+02] d Ewald =-0.1829106E+02-0.137E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 1) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2542413E+00 (-0.9184000E+01)
number of electron 54.0000024 magnetization 2.0000073
augmentation part 2.4072279 magnetization 0.0428238
free energy = -0.107704136795E+03 energy without entropy= -0.107710690436E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 2) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1391492E+00 (-0.2475249E+00)
number of electron 54.0000023 magnetization 2.0000068
augmentation part 2.4100949 magnetization 0.0426133
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9038
0.9038
free energy = -0.107843285985E+03 energy without entropy= -0.107849236590E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 3) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) : 0.1714365E-01 (-0.1851998E-01)
number of electron 54.0000023 magnetization 2.0000063
augmentation part 2.3987296 magnetization 0.0413749
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9390
0.9390 0.9390
free energy = -0.107826142331E+03 energy without entropy= -0.107833328775E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 4) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.1534095E-01 (-0.5553096E-02)
number of electron 54.0000023 magnetization 2.0000057
augmentation part 2.3948821 magnetization 0.0401844
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0825
1.2676 1.2676 0.7123
free energy = -0.107841483278E+03 energy without entropy= -0.107849574423E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1323788E-01 (-0.1804553E-02)
number of electron 54.0000023 magnetization 2.0000053
augmentation part 2.3951234 magnetization 0.0403192
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1355
2.0895 0.9153 0.9153 0.6218
free energy = -0.107854721160E+03 energy without entropy= -0.107862540285E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 6) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.9301091E-02 (-0.2548097E-03)
number of electron 54.0000023 magnetization 2.0000050
augmentation part 2.3946570 magnetization 0.0400955
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1132
2.2165 0.9740 0.9740 0.7996 0.6018
free energy = -0.107864022251E+03 energy without entropy= -0.107871938697E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 7) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4956995E-02 (-0.1366437E-03)
number of electron 54.0000023 magnetization 2.0000046
augmentation part 2.3948803 magnetization 0.0398919
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0994
2.2018 0.8657 0.8657 1.1044 0.9465 0.6126
free energy = -0.107868979246E+03 energy without entropy= -0.107877071988E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 8) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3655725E-02 (-0.2842604E-04)
number of electron 54.0000023 magnetization 2.0000041
augmentation part 2.3952767 magnetization 0.0400022
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1680
2.3589 1.6199 1.1050 0.8734 0.8734 0.6241 0.7216
free energy = -0.107872634971E+03 energy without entropy= -0.107880700345E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 9) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2719427E-02 (-0.1595418E-04)
number of electron 54.0000023 magnetization 2.0000037
augmentation part 2.3951416 magnetization 0.0400374
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1811
2.5066 1.8627 1.0290 1.0290 0.8532 0.8532 0.6201 0.6947
free energy = -0.107875354398E+03 energy without entropy= -0.107883365698E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 10) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1664031E-02 (-0.4330018E-05)
number of electron 54.0000023 magnetization 2.0000032
augmentation part 2.3950421 magnetization 0.0400297
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2066
2.6572 2.0886 1.1591 1.1591 0.8459 0.8459 0.7976 0.6204 0.6860
free energy = -0.107877018429E+03 energy without entropy= -0.107885039054E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 11) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1576695E-02 (-0.5124097E-05)
number of electron 54.0000023 magnetization 2.0000027
augmentation part 2.3950531 magnetization 0.0400069
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2489
2.9335 2.2970 1.3211 1.3211 0.8523 0.8523 0.8255 0.8255 0.6306 0.6306
free energy = -0.107878595124E+03 energy without entropy= -0.107886642374E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 12) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1241110E-02 (-0.4894252E-05)
number of electron 54.0000023 magnetization 2.0000021
augmentation part 2.3950202 magnetization 0.0399711
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3275
3.4840 2.4437 1.5164 1.5164 0.8634 0.8634 0.9673 0.9673 0.7178 0.6264
0.6366
free energy = -0.107879836233E+03 energy without entropy= -0.107887897414E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 13) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1026542E-02 (-0.5076484E-05)
number of electron 54.0000023 magnetization 2.0000017
augmentation part 2.3949631 magnetization 0.0399633
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4638
5.0910 2.5385 1.8893 1.2913 1.2913 0.8594 0.8594 0.9465 0.8459 0.6954
0.6205 0.6373
free energy = -0.107880862775E+03 energy without entropy= -0.107888919848E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 14) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.4030825E-03 (-0.1820899E-05)
number of electron 54.0000023 magnetization 2.0000015
augmentation part 2.3949439 magnetization 0.0399654
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4737
5.5503 2.5520 2.0250 1.3382 1.3382 0.8657 0.8657 0.9216 0.9216 0.8410
0.6873 0.6213 0.6297
free energy = -0.107881265858E+03 energy without entropy= -0.107889323760E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 15) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1560537E-03 (-0.3142114E-06)
number of electron 54.0000023 magnetization 2.0000012
augmentation part 2.3949598 magnetization 0.0399658
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4801
5.8492 2.5837 1.8011 1.5599 1.2324 1.2324 0.8668 0.8668 1.0073 1.0073
0.7905 0.6693 0.6177 0.6373
free energy = -0.107881421912E+03 energy without entropy= -0.107889480702E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 16) ---------------------------------------
eigenvalue-minimisations : 172
total energy-change (2. order) :-0.1771414E-03 (-0.3851479E-06)
number of electron 54.0000023 magnetization 2.0000010
augmentation part 2.3949744 magnetization 0.0399666
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5431
6.4055 2.7611 2.0912 2.0912 1.2660 1.2660 0.8698 0.8698 0.9755 0.9755
0.9439 0.7310 0.6439 0.6439 0.6127
free energy = -0.107881599053E+03 energy without entropy= -0.107889657512E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 17) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1159859E-03 (-0.2611532E-06)
number of electron 54.0000023 magnetization 2.0000008
augmentation part 2.3949704 magnetization 0.0399667
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5724
6.8495 3.1776 2.4419 1.7767 1.1568 1.1568 0.8666 0.8666 1.1942 1.1942
0.9947 0.8710 0.7169 0.6482 0.6338 0.6126
free energy = -0.107881715039E+03 energy without entropy= -0.107889771928E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 18) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.5749229E-04 (-0.1023117E-06)
number of electron 54.0000023 magnetization 2.0000007
augmentation part 2.3949644 magnetization 0.0399663
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6215
7.4021 3.6287 2.5145 1.7083 1.4887 1.2943 1.2943 0.8662 0.8662 1.0385
1.0385 1.0088 0.8194 0.7113 0.6368 0.6368 0.6125
free energy = -0.107881772531E+03 energy without entropy= -0.107889828023E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 19) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.4059129E-04 (-0.8369368E-07)
number of electron 54.0000023 magnetization 2.0000006
augmentation part 2.3949620 magnetization 0.0399661
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6531
7.9261 3.9415 2.5288 2.0865 1.4639 1.4639 1.2161 1.2161 0.8665 0.8665
0.9744 0.9744 0.8586 0.7936 0.6982 0.6132 0.6337 0.6337
free energy = -0.107881813123E+03 energy without entropy= -0.107889868541E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 20) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1893814E-04 (-0.2458999E-07)
number of electron 54.0000023 magnetization 2.0000005
augmentation part 2.3949633 magnetization 0.0399653
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6791
8.2667 4.1759 2.5306 2.2712 1.6102 1.6102 1.2650 1.2650 0.8659 0.8659
1.0375 1.0375 0.8880 0.8880 0.7462 0.7007 0.6129 0.6324 0.6324
free energy = -0.107881832061E+03 energy without entropy= -0.107889887628E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 21) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1412766E-04 (-0.1344436E-07)
number of electron 54.0000023 magnetization 2.0000004
augmentation part 2.3949651 magnetization 0.0399649
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6950
8.4815 4.5739 2.6499 2.2520 1.6146 1.6146 1.2252 1.2252 1.2250 1.2250
0.8662 0.8662 0.9966 0.9966 0.7651 0.7651 0.6830 0.6122 0.6309 0.6309
free energy = -0.107881846188E+03 energy without entropy= -0.107889901665E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 22) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.9637607E-05 (-0.9259488E-08)
number of electron 54.0000023 magnetization 2.0000004
augmentation part 2.3949651 magnetization 0.0399649
free energy = -0.107881855826E+03 energy without entropy= -0.107889911362E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.4131 2 -58.8705 3 -58.7170 4 -59.2234 5 -59.6899
6 -59.6727 7 -42.3087 8 -42.0095 9 -42.0475 10 -41.7961
11 -41.8366 12 -41.6209 13 -18.8326 14 -42.4035 15 -42.3014
16 -42.1283 17 -42.3354 18 -42.2091 19 -80.3323 20 -80.1606
21 -80.5849
E-fermi : -3.4425 XC(G=0): -0.2572 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6350 1.00000
2 -24.8514 1.00000
3 -24.5684 1.00000
4 -19.5045 1.00000
5 -17.1193 1.00000
6 -16.6391 1.00000
7 -15.7679 1.00000
8 -14.5909 1.00000
9 -12.9858 1.00000
10 -12.0643 1.00000
11 -11.8212 1.00000
12 -11.4797 1.00000
13 -11.2591 1.00000
14 -10.9918 1.00000
15 -10.6069 1.00000
16 -10.5164 1.00000
17 -10.1535 1.00000
18 -9.8515 1.00000
19 -9.3932 1.00000
20 -8.3519 1.00000
21 -7.5343 1.00000
22 -7.4464 1.00000
23 -7.2638 1.00000
24 -7.1842 1.00000
25 -6.8720 1.00000
26 -6.2320 1.00000
27 -6.0731 1.00000
28 -3.6140 1.00340
29 -2.9942 -0.00340
30 -1.4033 -0.00000
31 -0.5245 -0.00000
32 -0.4538 -0.00000
33 -0.2624 -0.00000
34 -0.1348 -0.00000
35 0.0336 -0.00000
36 0.1801 -0.00000
37 0.2067 -0.00000
38 0.2481 -0.00000
39 0.2894 -0.00000
40 0.3311 -0.00000
41 0.3544 -0.00000
42 0.3882 -0.00000
43 0.3968 -0.00000
44 0.4602 -0.00000
45 0.4724 -0.00000
46 0.5203 -0.00000
47 0.5488 -0.00000
48 0.5637 -0.00000
49 0.5963 -0.00000
50 0.6070 -0.00000
51 0.6586 -0.00000
52 0.6786 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6089 1.00000
2 -24.7691 1.00000
3 -24.5037 1.00000
4 -19.4055 1.00000
5 -17.1084 1.00000
6 -16.5872 1.00000
7 -15.3235 1.00000
8 -14.5091 1.00000
9 -12.9033 1.00000
10 -11.9580 1.00000
11 -11.7673 1.00000
12 -11.4442 1.00000
13 -11.1905 1.00000
14 -10.9037 1.00000
15 -10.5569 1.00000
16 -10.4917 1.00000
17 -10.1085 1.00000
18 -9.7872 1.00000
19 -9.2119 1.00000
20 -8.2053 1.00000
21 -7.3966 1.00000
22 -7.2201 1.00000
23 -7.0397 1.00000
24 -6.8001 1.00000
25 -6.2087 1.00000
26 -6.0357 1.00000
27 -2.5959 -0.00000
28 -2.0498 -0.00000
29 -1.2503 -0.00000
30 -0.4325 -0.00000
31 -0.3348 -0.00000
32 -0.1971 -0.00000
33 -0.0088 -0.00000
34 0.1138 -0.00000
35 0.2498 -0.00000
36 0.2868 -0.00000
37 0.3082 -0.00000
38 0.3279 -0.00000
39 0.4228 -0.00000
40 0.4760 -0.00000
41 0.4842 -0.00000
42 0.5078 -0.00000
43 0.5154 -0.00000
44 0.5339 -0.00000
45 0.5540 -0.00000
46 0.5872 -0.00000
47 0.6407 -0.00000
48 0.6606 -0.00000
49 0.6764 -0.00000
50 0.7019 -0.00000
51 0.7168 -0.00000
52 0.7658 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.705 27.500 -0.004 0.003 0.003 -0.007 0.006 0.005
27.500 38.383 -0.005 0.005 0.004 -0.010 0.008 0.007
-0.004 -0.005 4.356 0.005 -0.000 8.128 0.008 -0.000
0.003 0.005 0.005 4.368 0.002 0.008 8.150 0.003
0.003 0.004 -0.000 0.002 4.359 -0.000 0.003 8.133
-0.007 -0.010 8.128 0.008 -0.000 15.176 0.016 -0.000
0.006 0.008 0.008 8.150 0.003 0.016 15.215 0.006
0.005 0.007 -0.000 0.003 8.133 -0.000 0.006 15.184
pseudopotential strength for first ion, spin component: 2
19.669 27.450 -0.005 -0.002 -0.003 -0.010 -0.004 -0.006
27.450 38.314 -0.007 -0.003 -0.005 -0.014 -0.005 -0.009
-0.005 -0.007 4.345 0.001 0.000 8.108 0.001 0.001
-0.002 -0.003 0.001 4.349 0.000 0.001 8.114 0.001
-0.003 -0.005 0.000 0.000 4.345 0.001 0.001 8.107
-0.010 -0.014 8.108 0.001 0.001 15.138 0.003 0.001
-0.004 -0.005 0.001 8.114 0.001 0.003 15.149 0.001
-0.006 -0.009 0.001 0.001 8.107 0.001 0.001 15.136
total augmentation occupancy for first ion, spin component: 1
9.142 -4.687 -0.670 -0.455 -2.058 0.277 0.134 0.769
-4.687 2.747 0.569 0.314 1.305 -0.202 -0.068 -0.446
-0.670 0.569 5.129 -1.257 -0.167 -1.560 0.427 0.096
-0.455 0.314 -1.257 1.995 -0.236 0.425 -0.504 0.085
-2.058 1.305 -0.167 -0.236 5.255 0.095 0.087 -1.682
0.277 -0.202 -1.560 0.425 0.095 0.503 -0.146 -0.040
0.134 -0.068 0.427 -0.504 0.087 -0.146 0.139 -0.027
0.769 -0.446 0.096 0.085 -1.682 -0.040 -0.027 0.571
total augmentation occupancy for first ion, spin component: 2
0.430 -0.376 -0.020 0.008 -0.082 0.003 -0.017 -0.008
-0.376 0.396 0.040 0.047 0.138 -0.005 0.009 0.005
-0.020 0.040 0.062 0.027 0.016 -0.021 0.001 0.001
0.008 0.047 0.027 0.084 0.047 -0.001 -0.013 -0.002
-0.082 0.138 0.016 0.047 0.099 -0.000 0.000 -0.012
0.003 -0.005 -0.021 -0.001 -0.000 0.007 -0.001 -0.000
-0.017 0.009 0.001 -0.013 0.000 -0.001 0.003 -0.000
-0.008 0.005 0.001 -0.002 -0.012 -0.000 -0.000 0.005
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1462.94726 2636.78010 514.33174 186.66836 -644.66848 -454.70719
Hartree 2002.13686 3062.31202 1462.75207 110.38562 -504.32555 -377.38283
E(xc) -214.66367 -214.13484 -215.51130 0.30835 -0.33552 -0.00777
Local -4032.30905 -6247.29341 -2558.87073 -285.21996 1146.89041 830.57850
n-local -86.68226 -85.67883 -95.97500 0.34309 -2.97776 -2.69092
augment 13.19962 12.79199 16.02097 -0.20831 0.47256 0.76789
Kinetic 855.21348 839.43295 874.66267 -12.01833 4.50788 1.83063
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.7863854 5.1541350 -1.6454203 0.2588328 -0.4364661 -1.6116813
in kB 0.1049941 0.6881532 -0.2196879 0.0345580 -0.0582747 -0.2151833
external PRESSURE = 0.1911531 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.635E+02 -.684E+00 -.363E+02 0.605E+02 0.319E+01 0.365E+02 0.492E+01 -.403E+01 -.114E+01 0.375E-05 0.270E-04 0.342E-04
0.641E+01 -.396E+02 0.104E+03 -.644E+01 0.347E+02 -.103E+03 -.129E+01 0.190E+01 -.287E+01 -.179E-04 0.172E-06 0.637E-04
-.643E+02 -.235E+03 0.160E+01 0.655E+02 0.239E+03 -.120E+01 0.322E+00 0.246E+00 0.395E+00 -.286E-04 -.110E-04 0.396E-04
0.157E+03 0.143E+03 -.111E+03 -.163E+03 -.145E+03 0.114E+03 0.617E+01 0.107E+01 -.243E+01 0.317E-04 0.306E-04 -.130E-04
-.231E+03 -.834E+02 0.398E+02 0.234E+03 0.877E+02 -.408E+02 -.328E+01 -.666E+01 0.181E+01 -.732E-04 0.615E-05 0.242E-04
0.174E+03 -.175E+03 -.241E+02 -.176E+03 0.181E+03 0.242E+02 0.228E+01 -.683E+01 -.257E+00 0.631E-04 -.124E-04 0.220E-04
0.254E+02 -.407E+01 0.839E+02 -.272E+02 0.364E+01 -.875E+02 0.258E+01 0.990E+00 0.414E+01 0.506E-05 -.122E-05 0.988E-05
-.652E+01 -.736E+02 0.409E+02 0.625E+01 0.776E+02 -.440E+02 0.180E+00 -.425E+01 0.335E+01 -.101E-05 -.145E-05 0.704E-05
-.436E+02 -.467E+02 -.517E+02 0.462E+02 0.477E+02 0.557E+02 -.316E+01 -.599E+00 -.427E+01 -.125E-04 -.182E-05 0.249E-05
0.163E+02 0.756E+02 -.456E+02 -.161E+02 -.814E+02 0.488E+02 -.257E+00 0.523E+01 -.289E+01 0.573E-05 0.596E-05 -.531E-05
0.359E+02 -.192E+02 -.736E+02 -.373E+02 0.237E+02 0.777E+02 0.106E+01 -.440E+01 -.369E+01 0.139E-04 0.686E-05 -.808E-05
0.748E+02 0.323E+02 0.298E+02 -.791E+02 -.323E+02 -.338E+02 0.428E+01 -.204E+00 0.385E+01 0.994E-05 0.309E-05 -.337E-05
0.429E+01 0.199E-01 0.230E+00 -.429E+01 -.206E-01 -.231E+00 0.162E-02 0.856E-03 0.168E-03 -.119E-05 0.252E-05 -.121E-05
-.490E+02 -.250E+02 0.703E+02 0.505E+02 0.271E+02 -.768E+02 -.916E+00 -.230E+01 0.570E+01 -.987E-05 0.866E-05 -.164E-04
-.554E+02 -.394E+02 -.538E+02 0.571E+02 0.424E+02 0.584E+02 -.119E+01 -.317E+01 -.473E+01 -.167E-04 0.114E-04 0.165E-04
0.892E+02 -.188E+02 0.357E+01 -.951E+02 0.186E+02 -.386E+01 0.572E+01 0.287E+00 0.470E+00 0.652E-05 -.172E-05 0.167E-05
0.105E+02 -.508E+02 -.703E+02 -.888E+01 0.535E+02 0.760E+02 -.182E+01 -.203E+01 -.525E+01 0.193E-04 -.326E-05 0.443E-05
0.184E+02 -.656E+02 0.466E+02 -.164E+02 0.694E+02 -.511E+02 -.219E+01 -.347E+01 0.422E+01 0.162E-04 0.203E-05 0.217E-06
-.110E+03 0.267E+03 -.247E+02 0.138E+03 -.292E+03 0.186E+02 -.287E+02 0.250E+02 0.606E+01 0.447E-04 0.103E-03 0.186E-04
-.206E+03 0.237E+03 0.190E+02 0.206E+03 -.276E+03 -.148E+02 -.113E+01 0.404E+02 -.382E+01 -.123E-03 -.390E-04 0.865E-04
0.218E+03 0.558E+02 0.485E+02 -.235E+03 -.837E+02 -.529E+02 0.158E+02 0.282E+02 0.448E+01 0.141E-03 -.421E-04 0.638E-04
-----------------------------------------------------------------------------------------------
0.647E+00 -.655E+02 -.313E+01 0.853E-13 0.142E-12 -.213E-13 -.649E+00 0.655E+02 0.315E+01 0.775E-04 0.931E-04 0.347E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.28860 9.69225 10.34968 1.914193 -1.517671 -0.956103
6.63513 11.30143 9.39240 -1.317143 -2.958705 -1.489874
7.11799 12.45384 9.65567 1.516469 4.515884 0.792277
4.69350 7.89354 11.38761 0.391569 -0.227485 -0.111648
8.68032 10.47350 9.69293 -0.527210 -2.373254 0.780770
4.17926 11.41086 10.33218 -0.348918 -0.793894 -0.167292
6.04808 11.08490 8.44365 0.696862 0.555020 0.497811
7.07660 13.32253 8.97194 -0.090007 -0.194683 0.232568
7.76829 12.58260 10.54840 -0.618441 0.431830 -0.306928
4.73678 6.94970 11.90795 -0.055034 -0.627250 0.306020
4.50789 8.70620 12.08393 -0.290229 0.036941 0.477736
3.88506 7.91227 10.65117 -0.020339 -0.202760 -0.163949
24.63794 9.97803 9.70476 -0.000187 -0.000068 -0.000764
8.84951 10.85351 8.70883 0.552100 -0.177229 -0.739906
8.90458 11.07392 10.57584 0.516596 -0.096901 -0.129213
3.09006 11.35632 10.25150 -0.200010 0.052863 0.175723
4.50632 11.78483 11.29334 -0.187533 0.586035 0.466414
4.57875 12.04392 9.54504 -0.151228 0.350632 -0.209084
5.99869 8.08391 10.78698 -0.238847 0.819881 0.006526
8.10085 9.24062 9.92395 -0.487050 1.469404 0.413252
4.68231 10.07232 10.21323 -1.055612 0.351409 0.125666
-----------------------------------------------------------------------------------
total drift: -0.002113 0.005116 0.013252
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -107.8818558260 eV
energy without entropy= -107.8899113619 energy(sigma->0) = -107.88454100
d Force = 0.3889326E+00[-0.303E+00, 0.108E+01] d Energy = 0.4319579E+00-0.430E-01
d Force = 0.4361837E+02[ 0.463E+02, 0.409E+02] d Ewald = 0.4371903E+02-0.101E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.431958 1 .order -0.388933 -1.080836 0.302971
(g-gl).g = 0.236E+01 g.g = 0.230E+01 gl.gl = 0.254E+01
g(Force) = 0.230E+01 g(Stress)= 0.000E+00 ortho =-0.149E-01
gamma = 0.92830
trial = 0.47241
opt step = 0.38256 (harmonic = 0.36898) maximal distance =0.05663529
next E = -107.910373 (d E = -0.46048)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 1) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2268351E-01 (-0.3386652E+00)
number of electron 54.0000047 magnetization 2.0000005
augmentation part 2.3962197 magnetization 0.0395814
free energy = -0.107904529698E+03 energy without entropy= -0.107921206955E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.3811660E-02 (-0.8305548E-02)
number of electron 54.0000047 magnetization 2.0000004
augmentation part 2.3980472 magnetization 0.0393526
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8780
0.8780
free energy = -0.107908341358E+03 energy without entropy= -0.107925387391E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.5239395E-03 (-0.5155494E-03)
number of electron 54.0000047 magnetization 2.0000004
augmentation part 2.3983329 magnetization 0.0395149
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8939
0.8939 0.8939
free energy = -0.107907817418E+03 energy without entropy= -0.107923428474E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.5751935E-03 (-0.2455305E-03)
number of electron 54.0000047 magnetization 2.0000004
augmentation part 2.3988298 magnetization 0.0398132
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0683
1.2473 1.2473 0.7103
free energy = -0.107908392612E+03 energy without entropy= -0.107923367730E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 5) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.8833065E-03 (-0.1128097E-03)
number of electron 54.0000047 magnetization 2.0000004
augmentation part 2.3986431 magnetization 0.0396853
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0891
1.9952 0.8525 0.8525 0.6564
free energy = -0.107909275918E+03 energy without entropy= -0.107924845972E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 6) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.5473071E-03 (-0.2363295E-04)
number of electron 54.0000047 magnetization 2.0000004
augmentation part 2.3987228 magnetization 0.0396895
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1176
2.2867 0.8973 0.8973 0.9175 0.5893
free energy = -0.107909823225E+03 energy without entropy= -0.107925380589E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2187266E-03 (-0.1842712E-04)
number of electron 54.0000047 magnetization 2.0000004
augmentation part 2.3987677 magnetization 0.0398002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0792
2.2530 0.8503 0.8503 1.0792 0.8416 0.6010
free energy = -0.107910041952E+03 energy without entropy= -0.107925316788E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 8) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1897171E-03 (-0.2455264E-05)
number of electron 54.0000047 magnetization 2.0000003
augmentation part 2.3987175 magnetization 0.0397998
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1179
2.3511 1.2832 1.2832 0.8177 0.8177 0.6504 0.6215
free energy = -0.107910231669E+03 energy without entropy= -0.107925513729E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 9) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1505898E-03 (-0.8405608E-06)
number of electron 54.0000047 magnetization 2.0000003
augmentation part 2.3987278 magnetization 0.0397823
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1316
2.4490 1.6178 1.1989 0.8233 0.8233 0.8702 0.6630 0.6075
free energy = -0.107910382259E+03 energy without entropy= -0.107925703857E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 10) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.9968548E-04 (-0.2134251E-06)
number of electron 54.0000047 magnetization 2.0000003
augmentation part 2.3987567 magnetization 0.0397787
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1714
2.5020 2.0343 1.1649 1.1649 0.8159 0.8159 0.7871 0.6273 0.6306
free energy = -0.107910481944E+03 energy without entropy= -0.107925808048E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 11) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.9415507E-04 (-0.1811264E-06)
number of electron 54.0000047 magnetization 2.0000003
augmentation part 2.3987646 magnetization 0.0397823
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1868
2.6426 2.1101 1.2491 1.2491 0.8163 0.8163 0.9783 0.7591 0.6234 0.6234
free energy = -0.107910576099E+03 energy without entropy= -0.107925897952E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 12) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.6397282E-04 (-0.1337350E-06)
number of electron 54.0000047 magnetization 2.0000003
augmentation part 2.3987621 magnetization 0.0397860
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2380
2.8050 2.3191 1.4058 1.4058 0.8181 0.8181 1.0496 1.0496 0.6282 0.6282
0.6908
free energy = -0.107910640072E+03 energy without entropy= -0.107925956450E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 13) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.6500747E-04 (-0.1474864E-06)
number of electron 54.0000047 magnetization 2.0000003
augmentation part 2.3987639 magnetization 0.0397886
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3590
3.7828 2.5911 1.6346 1.6346 1.1352 1.1352 0.8176 0.8176 0.8403 0.6748
0.6224 0.6224
free energy = -0.107910705080E+03 energy without entropy= -0.107926018676E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 14) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3579002E-04 (-0.1457552E-06)
number of electron 54.0000047 magnetization 2.0000002
augmentation part 2.3987688 magnetization 0.0397895
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4380
5.0903 2.5956 1.9092 0.8176 0.8176 1.2617 1.2617 1.1395 1.1395 0.7630
0.6228 0.6228 0.6532
free energy = -0.107910740870E+03 energy without entropy= -0.107926055659E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 15) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.7715576E-05 (-0.5090424E-07)
number of electron 54.0000047 magnetization 2.0000002
augmentation part 2.3987688 magnetization 0.0397895
free energy = -0.107910748585E+03 energy without entropy= -0.107926064794E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3742 2 -58.8384 3 -58.7064 4 -59.2409 5 -59.7643
6 -59.6391 7 -42.3535 8 -42.0805 9 -42.1255 10 -41.7730
11 -41.8341 12 -41.6071 13 -17.7639 14 -42.4549 15 -42.3977
16 -42.0799 17 -42.2907 18 -42.1577 19 -80.3519 20 -80.2143
21 -80.5488
E-fermi : -3.4576 XC(G=0): -0.2581 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6565 1.00000
2 -24.9395 1.00000
3 -24.6262 1.00000
4 -19.3882 1.00000
5 -17.0764 1.00000
6 -16.6570 1.00000
7 -15.8154 1.00000
8 -14.6178 1.00000
9 -13.0163 1.00000
10 -12.0863 1.00000
11 -11.8328 1.00000
12 -11.4620 1.00000
13 -11.2757 1.00000
14 -11.0182 1.00000
15 -10.5697 1.00000
16 -10.5276 1.00000
17 -10.1466 1.00000
18 -9.8970 1.00000
19 -9.4481 1.00000
20 -8.3456 1.00000
21 -7.5326 1.00000
22 -7.4618 1.00000
23 -7.2514 1.00000
24 -7.1379 1.00000
25 -6.8368 1.00000
26 -6.2777 1.00000
27 -6.0254 1.00000
28 -3.6434 1.01615
29 -3.1062 -0.01615
30 -1.4422 -0.00000
31 -0.5058 -0.00000
32 -0.3876 -0.00000
33 -0.2444 -0.00000
34 -0.1188 -0.00000
35 0.0374 -0.00000
36 0.1898 -0.00000
37 0.2326 -0.00000
38 0.2485 -0.00000
39 0.2937 -0.00000
40 0.3424 -0.00000
41 0.3591 -0.00000
42 0.3909 -0.00000
43 0.4032 -0.00000
44 0.4516 -0.00000
45 0.4769 -0.00000
46 0.5152 -0.00000
47 0.5384 -0.00000
48 0.5624 -0.00000
49 0.6105 -0.00000
50 0.6203 -0.00000
51 0.6602 -0.00000
52 0.6863 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6293 1.00000
2 -24.8485 1.00000
3 -24.5690 1.00000
4 -19.2910 1.00000
5 -17.0657 1.00000
6 -16.6028 1.00000
7 -15.3899 1.00000
8 -14.5376 1.00000
9 -12.9272 1.00000
10 -11.9839 1.00000
11 -11.7747 1.00000
12 -11.4291 1.00000
13 -11.2038 1.00000
14 -10.9370 1.00000
15 -10.5232 1.00000
16 -10.4989 1.00000
17 -10.0946 1.00000
18 -9.8417 1.00000
19 -9.2761 1.00000
20 -8.1891 1.00000
21 -7.4116 1.00000
22 -7.2019 1.00000
23 -7.0111 1.00000
24 -6.7442 1.00000
25 -6.2472 1.00000
26 -5.9854 1.00000
27 -2.6335 -0.00000
28 -2.1096 -0.00000
29 -1.2976 -0.00000
30 -0.4187 -0.00000
31 -0.2982 -0.00000
32 -0.1827 -0.00000
33 -0.0016 -0.00000
34 0.1115 -0.00000
35 0.2370 -0.00000
36 0.2953 -0.00000
37 0.3180 -0.00000
38 0.3310 -0.00000
39 0.4228 -0.00000
40 0.4639 -0.00000
41 0.4852 -0.00000
42 0.5172 -0.00000
43 0.5249 -0.00000
44 0.5418 -0.00000
45 0.5469 -0.00000
46 0.5821 -0.00000
47 0.6289 -0.00000
48 0.6476 -0.00000
49 0.6664 -0.00000
50 0.7042 -0.00000
51 0.7193 -0.00000
52 0.7679 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.702 27.495 -0.004 0.004 0.003 -0.008 0.008 0.006
27.495 38.377 -0.006 0.006 0.005 -0.011 0.011 0.008
-0.004 -0.006 4.357 0.005 -0.000 8.129 0.009 -0.000
0.004 0.006 0.005 4.368 0.002 0.009 8.149 0.003
0.003 0.005 -0.000 0.002 4.359 -0.000 0.003 8.133
-0.008 -0.011 8.129 0.009 -0.000 15.176 0.016 -0.000
0.008 0.011 0.009 8.149 0.003 0.016 15.214 0.005
0.006 0.008 -0.000 0.003 8.133 -0.000 0.005 15.184
pseudopotential strength for first ion, spin component: 2
19.665 27.444 -0.006 -0.002 -0.003 -0.011 -0.004 -0.005
27.444 38.306 -0.008 -0.003 -0.004 -0.016 -0.006 -0.008
-0.006 -0.008 4.345 0.001 0.000 8.108 0.001 0.001
-0.002 -0.003 0.001 4.348 0.000 0.001 8.113 0.000
-0.003 -0.004 0.000 0.000 4.345 0.001 0.000 8.107
-0.011 -0.016 8.108 0.001 0.001 15.138 0.002 0.001
-0.004 -0.006 0.001 8.113 0.000 0.002 15.147 0.001
-0.005 -0.008 0.001 0.000 8.107 0.001 0.001 15.135
total augmentation occupancy for first ion, spin component: 1
9.245 -4.745 -0.791 -0.547 -2.062 0.323 0.164 0.772
-4.745 2.778 0.644 0.376 1.308 -0.229 -0.084 -0.448
-0.791 0.644 5.226 -1.265 -0.141 -1.598 0.429 0.088
-0.547 0.376 -1.265 2.020 -0.203 0.427 -0.512 0.076
-2.062 1.308 -0.141 -0.203 5.265 0.086 0.078 -1.687
0.323 -0.229 -1.598 0.427 0.086 0.518 -0.147 -0.037
0.164 -0.084 0.429 -0.512 0.078 -0.147 0.142 -0.023
0.772 -0.448 0.088 0.076 -1.687 -0.037 -0.023 0.572
total augmentation occupancy for first ion, spin component: 2
0.432 -0.373 -0.019 0.005 -0.080 0.002 -0.020 -0.008
-0.373 0.391 0.041 0.062 0.139 -0.005 0.010 0.004
-0.019 0.041 0.066 0.029 0.019 -0.023 0.001 0.000
0.005 0.062 0.029 0.093 0.058 -0.001 -0.014 -0.002
-0.080 0.139 0.019 0.058 0.104 -0.001 0.000 -0.013
0.002 -0.005 -0.023 -0.001 -0.001 0.008 -0.002 -0.000
-0.020 0.010 0.001 -0.014 0.000 -0.002 0.003 -0.000
-0.008 0.004 0.000 -0.002 -0.013 -0.000 -0.000 0.005
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1468.38460 2635.46649 518.92681 190.87774 -644.10586 -454.28686
Hartree 2006.13414 3063.15809 1466.33209 113.46809 -503.46500 -377.42652
E(xc) -214.70723 -214.19765 -215.56400 0.30709 -0.32753 -0.01632
Local -4041.17702 -6247.73526 -2566.83153 -293.00456 1145.35025 830.07652
n-local -86.70384 -85.80010 -96.02930 0.36115 -2.93799 -2.64017
augment 13.23435 12.85714 16.05362 -0.22368 0.45274 0.76273
Kinetic 855.02129 839.94532 874.95541 -12.18087 4.03071 1.98920
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.1304402 4.6381723 -1.2127680 -0.3950389 -1.0026785 -1.5414102
in kB 0.1509305 0.6192645 -0.1619225 -0.0527435 -0.1338724 -0.2058010
external PRESSURE = 0.2027575 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.652E+02 -.343E+01 -.435E+02 0.621E+02 0.587E+01 0.436E+02 0.496E+01 -.370E+01 -.126E+01 0.363E-04 0.451E-04 -.920E-04
0.567E+01 -.433E+02 0.104E+03 -.531E+01 0.393E+02 -.103E+03 -.923E+00 0.250E+01 -.271E+01 -.634E-05 -.124E-03 -.826E-04
-.644E+02 -.231E+03 0.221E+01 0.651E+02 0.234E+03 -.205E+01 0.902E-01 -.251E+00 0.295E+00 0.177E-03 0.458E-04 0.772E-05
0.157E+03 0.144E+03 -.112E+03 -.163E+03 -.146E+03 0.114E+03 0.617E+01 0.106E+01 -.242E+01 -.159E-04 -.928E-04 0.875E-04
-.235E+03 -.832E+02 0.392E+02 0.238E+03 0.875E+02 -.404E+02 -.361E+01 -.663E+01 0.182E+01 0.307E-03 0.637E-05 -.245E-04
0.175E+03 -.176E+03 -.244E+02 -.178E+03 0.182E+03 0.245E+02 0.226E+01 -.676E+01 -.257E+00 0.113E-03 0.166E-04 0.250E-04
0.253E+02 -.413E+01 0.845E+02 -.274E+02 0.362E+01 -.885E+02 0.263E+01 0.102E+01 0.430E+01 0.154E-04 -.293E-04 0.379E-04
-.598E+01 -.739E+02 0.412E+02 0.567E+01 0.783E+02 -.446E+02 0.267E+00 -.435E+01 0.346E+01 0.478E-04 -.136E-04 0.184E-04
-.439E+02 -.464E+02 -.519E+02 0.466E+02 0.475E+02 0.562E+02 -.323E+01 -.561E+00 -.437E+01 0.406E-04 0.477E-05 -.674E-05
0.165E+02 0.753E+02 -.456E+02 -.163E+02 -.810E+02 0.487E+02 -.210E+00 0.518E+01 -.288E+01 0.307E-04 -.741E-04 0.487E-04
0.359E+02 -.191E+02 -.737E+02 -.373E+02 0.235E+02 0.778E+02 0.105E+01 -.438E+01 -.369E+01 0.130E-04 -.747E-05 0.326E-04
0.749E+02 0.324E+02 0.295E+02 -.792E+02 -.324E+02 -.335E+02 0.429E+01 -.189E+00 0.381E+01 0.138E-04 -.146E-04 0.293E-05
0.429E+01 0.198E-01 0.230E+00 -.429E+01 -.204E-01 -.230E+00 0.146E-02 0.838E-03 0.194E-03 -.121E-04 -.490E-05 0.143E-05
-.483E+02 -.257E+02 0.706E+02 0.496E+02 0.279E+02 -.772E+02 -.774E+00 -.238E+01 0.574E+01 0.625E-04 -.175E-04 0.306E-04
-.548E+02 -.400E+02 -.540E+02 0.565E+02 0.432E+02 0.588E+02 -.107E+01 -.328E+01 -.477E+01 0.805E-04 -.215E-04 -.636E-05
0.892E+02 -.192E+02 0.349E+01 -.950E+02 0.190E+02 -.378E+01 0.570E+01 0.229E+00 0.461E+00 0.106E-03 -.134E-04 0.166E-04
0.107E+02 -.509E+02 -.704E+02 -.910E+01 0.536E+02 0.761E+02 -.180E+01 -.203E+01 -.524E+01 0.142E-04 -.337E-04 -.588E-04
0.185E+02 -.659E+02 0.465E+02 -.165E+02 0.697E+02 -.509E+02 -.218E+01 -.346E+01 0.419E+01 0.170E-04 -.563E-04 0.601E-04
-.109E+03 0.270E+03 -.231E+02 0.137E+03 -.294E+03 0.165E+02 -.284E+02 0.252E+02 0.660E+01 0.645E-04 -.123E-03 -.219E-03
-.204E+03 0.238E+03 0.210E+02 0.204E+03 -.277E+03 -.171E+02 -.159E+00 0.404E+02 -.332E+01 0.275E-03 0.173E-03 -.310E-03
0.219E+03 0.567E+02 0.504E+02 -.235E+03 -.849E+02 -.555E+02 0.152E+02 0.284E+02 0.526E+01 0.104E-03 0.250E-03 -.230E-03
-----------------------------------------------------------------------------------------------
-.295E+00 -.660E+02 -.499E+01 0.284E-13 0.568E-13 -.711E-14 0.282E+00 0.660E+02 0.501E+01 0.148E-02 -.846E-04 -.661E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.29351 9.69391 10.37219 1.813070 -1.259853 -1.123134
6.62354 11.29163 9.38914 -0.566635 -1.505593 -0.958340
7.12663 12.45757 9.65708 0.795432 2.879518 0.452775
4.69555 7.89649 11.38422 0.286782 -0.288729 -0.055985
8.69098 10.46995 9.69481 -0.672757 -2.345891 0.671228
4.18368 11.40477 10.33031 -0.400634 -0.626718 -0.161011
6.04958 11.08095 8.44485 0.539047 0.508048 0.306600
7.07286 13.31624 8.97771 -0.042861 0.048127 0.059487
7.77292 12.57526 10.54457 -0.508272 0.478662 -0.142030
4.73321 6.95149 11.90892 -0.013692 -0.546450 0.247395
4.51072 8.70900 12.08249 -0.287460 0.022303 0.452395
3.88157 7.91301 10.65150 0.029852 -0.186091 -0.147290
24.63795 9.97803 9.70477 0.000203 -0.000067 -0.001287
8.83621 10.86045 8.71339 0.590583 -0.130970 -0.825575
8.89137 11.07887 10.57232 0.610729 -0.054047 -0.002041
3.09266 11.35873 10.25060 -0.164363 0.014123 0.170431
4.50904 11.78004 11.29233 -0.187164 0.585932 0.451687
4.58349 12.04157 9.54429 -0.172036 0.340065 -0.179026
5.99699 8.08915 10.78012 -0.224440 0.568563 0.079335
8.09569 9.25103 9.91754 -0.310567 1.257480 0.542261
4.68837 10.07284 10.20783 -1.114819 0.241589 0.162125
-----------------------------------------------------------------------------------
total drift: -0.011193 0.005314 0.025372
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -107.9107485853 eV
energy without entropy= -107.9260647936 energy(sigma->0) = -107.91585399
d Force = 0.2903354E-01[ 0.440E-03, 0.576E-01] d Energy = 0.2889276E-01 0.141E-03
d Force =-0.8717960E+01[-0.863E+01,-0.881E+01] d Ewald =-0.8718768E+01 0.808E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2752377E+00 (-0.5558043E+01)
number of electron 54.0000001 magnetization 2.0000002
augmentation part 2.3969440 magnetization 0.0408445
free energy = -0.108185978530E+03 energy without entropy= -0.108191812566E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 2) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.1217607E+00 (-0.1624917E+00)
number of electron 54.0000001 magnetization 2.0000002
augmentation part 2.4058820 magnetization 0.0409556
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8165
0.8165
free energy = -0.108307739188E+03 energy without entropy= -0.108313540316E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.2976686E-02 (-0.6100908E-02)
number of electron 54.0000001 magnetization 2.0000002
augmentation part 2.3963236 magnetization 0.0410996
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0529
0.8414 1.2644
free energy = -0.108304762502E+03 energy without entropy= -0.108310564480E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1078771E-02 (-0.3557276E-02)
number of electron 54.0000001 magnetization 2.0000001
augmentation part 2.3944701 magnetization 0.0407635
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1382
1.8437 0.8981 0.6729
free energy = -0.108305841273E+03 energy without entropy= -0.108311644391E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.4836051E-02 (-0.5783222E-03)
number of electron 54.0000001 magnetization 2.0000001
augmentation part 2.3956915 magnetization 0.0406477
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1795
2.1992 0.9564 0.9564 0.6062
free energy = -0.108310677325E+03 energy without entropy= -0.108316480495E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 6) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.3730469E-02 (-0.2140629E-03)
number of electron 54.0000001 magnetization 2.0000001
augmentation part 2.3953963 magnetization 0.0405097
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1438
2.3605 0.9868 0.9868 0.7657 0.6193
free energy = -0.108314407794E+03 energy without entropy= -0.108320211003E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 7) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.1824291E-02 (-0.2819451E-04)
number of electron 54.0000001 magnetization 2.0000001
augmentation part 2.3955019 magnetization 0.0404280
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2026
2.4040 1.1994 1.1994 0.9629 0.8441 0.6055
free energy = -0.108316232084E+03 energy without entropy= -0.108322035417E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 8) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2550031E-02 (-0.2062609E-04)
number of electron 54.0000001 magnetization 2.0000001
augmentation part 2.3955786 magnetization 0.0403864
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2000
2.5461 1.7541 1.1449 0.8358 0.8358 0.6232 0.6602
free energy = -0.108318782115E+03 energy without entropy= -0.108324585421E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 9) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.8846410E-03 (-0.4639486E-05)
number of electron 54.0000001 magnetization 2.0000001
augmentation part 2.3955910 magnetization 0.0403841
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1714
2.5886 1.8068 1.1601 0.8594 0.8594 0.8187 0.6248 0.6531
free energy = -0.108319666756E+03 energy without entropy= -0.108325469915E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 10) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.7192543E-03 (-0.4439719E-05)
number of electron 54.0000001 magnetization 2.0000000
augmentation part 2.3956568 magnetization 0.0403928
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2066
2.5930 1.9002 1.2028 1.2028 0.9500 0.9500 0.7993 0.6307 0.6307
free energy = -0.108320386010E+03 energy without entropy= -0.108326189077E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 11) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.8965308E-03 (-0.1902153E-05)
number of electron 54.0000001 magnetization 2.0000000
augmentation part 2.3956944 magnetization 0.0404038
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2813
2.6983 2.4674 1.4532 1.4532 0.9359 0.9359 0.8091 0.8091 0.6253 0.6253
free energy = -0.108321282541E+03 energy without entropy= -0.108327085575E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 12) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.6271537E-03 (-0.2358814E-05)
number of electron 54.0000001 magnetization 2.0000000
augmentation part 2.3957005 magnetization 0.0403935
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3423
3.5499 2.5766 1.4937 1.4937 0.9402 0.9402 0.9175 0.9175 0.6877 0.6244
0.6244
free energy = -0.108321909695E+03 energy without entropy= -0.108327712737E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 13) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2609141E-03 (-0.9020575E-06)
number of electron 54.0000001 magnetization 2.0000000
augmentation part 2.3956918 magnetization 0.0403862
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3843
4.2882 2.5662 1.5089 1.5089 0.9348 0.9348 1.1470 1.0356 0.7660 0.6813
0.6202 0.6202
free energy = -0.108322170609E+03 energy without entropy= -0.108327973653E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 14) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1568596E-03 (-0.5870533E-06)
number of electron 54.0000001 magnetization 2.0000000
augmentation part 2.3956861 magnetization 0.0403836
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4282
4.7544 2.5728 1.9064 1.4002 1.4002 0.9414 0.9414 0.9742 0.9742 0.8118
0.6474 0.6265 0.6159
free energy = -0.108322327469E+03 energy without entropy= -0.108328130504E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 15) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1041535E-03 (-0.4242733E-06)
number of electron 54.0000001 magnetization 1.9999999
augmentation part 2.3956916 magnetization 0.0403839
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5131
5.8524 2.6287 2.2293 1.4806 1.4806 0.9393 0.9393 1.0309 0.9784 0.9784
0.7553 0.6556 0.6174 0.6174
free energy = -0.108322431622E+03 energy without entropy= -0.108328234661E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 16) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.4934252E-04 (-0.2847871E-06)
number of electron 54.0000001 magnetization 1.9999999
augmentation part 2.3956943 magnetization 0.0403832
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5564
6.6244 2.6981 2.4372 1.6765 1.2358 1.2358 0.9397 0.9397 1.0272 1.0272
0.9173 0.7083 0.6443 0.6176 0.6176
free energy = -0.108322480965E+03 energy without entropy= -0.108328284018E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 17) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3055699E-04 (-0.1156866E-06)
number of electron 54.0000001 magnetization 1.9999999
augmentation part 2.3956969 magnetization 0.0403820
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5839
6.9809 2.9048 2.5516 1.8681 1.3393 1.3393 0.9536 0.9536 1.0284 1.0284
0.9947 0.8364 0.6973 0.6276 0.6276 0.6103
free energy = -0.108322511522E+03 energy without entropy= -0.108328314582E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 18) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.3063587E-04 (-0.9750909E-07)
number of electron 54.0000001 magnetization 1.9999999
augmentation part 2.3956985 magnetization 0.0403821
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6560
7.4420 3.7409 2.5655 2.1796 1.3942 1.3942 1.1651 1.1651 0.9490 0.9490
0.9572 0.9572 0.7586 0.6685 0.6392 0.6136 0.6136
free energy = -0.108322542157E+03 energy without entropy= -0.108328345220E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 19) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1583425E-04 (-0.5011430E-07)
number of electron 54.0000001 magnetization 1.9999999
augmentation part 2.3956985 magnetization 0.0403825
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6685
7.7305 4.1171 2.5574 2.2505 1.4511 1.4511 1.1130 1.1130 0.9541 0.9541
1.0967 1.0967 0.8671 0.7559 0.6554 0.6402 0.6140 0.6140
free energy = -0.108322557992E+03 energy without entropy= -0.108328361056E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 20) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.5872627E-05 (-0.1818866E-07)
number of electron 54.0000001 magnetization 1.9999999
augmentation part 2.3956985 magnetization 0.0403825
free energy = -0.108322563864E+03 energy without entropy= -0.108328366931E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.6107 2 -58.9530 3 -58.6680 4 -59.2620 5 -59.7790
6 -59.5351 7 -42.4396 8 -42.1329 9 -42.0721 10 -41.8332
11 -41.7013 12 -41.6212 13 -19.7706 14 -41.8090 15 -41.8792
16 -42.0770 17 -41.9850 18 -41.9679 19 -80.4570 20 -80.5948
21 -80.3727
E-fermi : -3.3622 XC(G=0): -0.2585 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.7915 1.00000
2 -25.3190 1.00000
3 -24.6280 1.00000
4 -19.2428 1.00000
5 -16.8526 1.00000
6 -16.6522 1.00000
7 -15.5221 1.00000
8 -14.7757 1.00000
9 -12.9760 1.00000
10 -12.1157 1.00000
11 -11.7382 1.00000
12 -11.3127 1.00000
13 -11.1275 1.00000
14 -10.9927 1.00000
15 -10.6636 1.00000
16 -10.4356 1.00000
17 -10.2915 1.00000
18 -9.9461 1.00000
19 -9.6777 1.00000
20 -8.2862 1.00000
21 -7.5268 1.00000
22 -7.4473 1.00000
23 -7.2415 1.00000
24 -6.9362 1.00000
25 -6.8015 1.00000
26 -6.3734 1.00000
27 -6.2269 1.00000
28 -3.5306 1.00001
29 -2.6709 -0.00001
30 -1.7251 -0.00000
31 -0.7302 -0.00000
32 -0.4861 -0.00000
33 -0.2527 -0.00000
34 -0.1192 -0.00000
35 0.0342 -0.00000
36 0.1231 -0.00000
37 0.1955 -0.00000
38 0.2579 -0.00000
39 0.2954 -0.00000
40 0.3424 -0.00000
41 0.3598 -0.00000
42 0.3946 -0.00000
43 0.3976 -0.00000
44 0.4529 -0.00000
45 0.4654 -0.00000
46 0.5105 -0.00000
47 0.5462 -0.00000
48 0.5651 -0.00000
49 0.5883 -0.00000
50 0.6177 -0.00000
51 0.6591 -0.00000
52 0.6722 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6914 1.00000
2 -25.2770 1.00000
3 -24.5962 1.00000
4 -19.1268 1.00000
5 -16.8309 1.00000
6 -16.6084 1.00000
7 -15.1105 1.00000
8 -14.6413 1.00000
9 -12.8730 1.00000
10 -12.0071 1.00000
11 -11.6799 1.00000
12 -11.2635 1.00000
13 -11.0560 1.00000
14 -10.9059 1.00000
15 -10.5859 1.00000
16 -10.4171 1.00000
17 -10.2121 1.00000
18 -9.9235 1.00000
19 -9.5165 1.00000
20 -8.1790 1.00000
21 -7.4103 1.00000
22 -7.1708 1.00000
23 -6.8186 1.00000
24 -6.6857 1.00000
25 -6.3539 1.00000
26 -6.1936 1.00000
27 -2.4926 -0.00000
28 -2.0263 -0.00000
29 -1.5020 -0.00000
30 -0.4735 -0.00000
31 -0.3562 -0.00000
32 -0.1812 -0.00000
33 -0.0108 -0.00000
34 0.1089 -0.00000
35 0.2226 -0.00000
36 0.2659 -0.00000
37 0.2910 -0.00000
38 0.3186 -0.00000
39 0.4324 -0.00000
40 0.4715 -0.00000
41 0.4828 -0.00000
42 0.5074 -0.00000
43 0.5183 -0.00000
44 0.5441 -0.00000
45 0.5531 -0.00000
46 0.5779 -0.00000
47 0.6348 -0.00000
48 0.6489 -0.00000
49 0.6754 -0.00000
50 0.6964 -0.00000
51 0.7196 -0.00000
52 0.7717 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.721 27.523 -0.005 0.000 0.006 -0.010 0.000 0.011
27.523 38.416 -0.007 0.000 0.008 -0.013 0.001 0.015
-0.005 -0.007 4.357 0.005 0.000 8.130 0.008 0.001
0.000 0.000 0.005 4.369 0.002 0.008 8.152 0.003
0.006 0.008 0.000 0.002 4.358 0.001 0.003 8.132
-0.010 -0.013 8.130 0.008 0.001 15.179 0.015 0.001
0.000 0.001 0.008 8.152 0.003 0.015 15.220 0.006
0.011 0.015 0.001 0.003 8.132 0.001 0.006 15.183
pseudopotential strength for first ion, spin component: 2
19.685 27.473 -0.005 -0.001 -0.000 -0.010 -0.002 -0.000
27.473 38.347 -0.007 -0.001 -0.000 -0.014 -0.002 -0.000
-0.005 -0.007 4.346 0.001 0.001 8.109 0.002 0.002
-0.001 -0.001 0.001 4.350 0.001 0.002 8.117 0.001
-0.000 -0.000 0.001 0.001 4.345 0.002 0.001 8.107
-0.010 -0.014 8.109 0.002 0.002 15.140 0.003 0.004
-0.002 -0.002 0.002 8.117 0.001 0.003 15.154 0.003
-0.000 -0.000 0.002 0.001 8.107 0.004 0.003 15.136
total augmentation occupancy for first ion, spin component: 1
8.697 -4.445 -0.678 -0.123 -1.166 0.286 0.025 0.417
-4.445 2.633 0.580 0.086 0.749 -0.212 -0.008 -0.234
-0.678 0.580 5.018 -1.326 -0.066 -1.513 0.450 0.052
-0.123 0.086 -1.326 1.971 -0.445 0.450 -0.497 0.155
-1.166 0.749 -0.066 -0.445 4.796 0.050 0.155 -1.516
0.286 -0.212 -1.513 0.450 0.050 0.484 -0.155 -0.023
0.025 -0.008 0.450 -0.497 0.155 -0.155 0.137 -0.053
0.417 -0.234 0.052 0.155 -1.516 -0.023 -0.053 0.507
total augmentation occupancy for first ion, spin component: 2
0.465 -0.428 -0.029 0.016 -0.084 0.008 -0.006 -0.012
-0.428 0.459 0.037 -0.001 0.132 -0.007 0.003 0.010
-0.029 0.037 0.052 0.017 0.005 -0.018 0.001 0.002
0.016 -0.001 0.017 0.068 0.015 0.000 -0.013 -0.001
-0.084 0.132 0.005 0.015 0.077 0.000 -0.001 -0.009
0.008 -0.007 -0.018 0.000 0.000 0.006 -0.001 -0.000
-0.006 0.003 0.001 -0.013 -0.001 -0.001 0.003 -0.000
-0.012 0.010 0.002 -0.001 -0.009 -0.000 -0.000 0.005
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1448.41867 2632.00394 503.68662 182.31209 -660.51893 -455.81985
Hartree 1989.29593 3053.76842 1454.20040 104.51564 -508.53383 -373.13216
E(xc) -214.24916 -213.75847 -215.17635 0.31293 -0.38200 -0.00236
Local -4004.87604 -6234.20483 -2540.51216 -274.14570 1164.16969 827.04770
n-local -87.43475 -85.59990 -95.30078 0.70707 -3.12341 -3.11904
augment 13.33395 12.89642 16.04632 -0.23435 0.57432 0.80491
Kinetic 852.82970 836.89669 872.18161 -13.42636 6.72270 2.24963
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.7375380 2.9464179 -3.9302011 0.0413320 -1.0914565 -1.9711752
in kB -0.2319870 0.3933903 -0.5247399 0.0055184 -0.1457256 -0.2631810
external PRESSURE = -0.1211122 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.450E+02 0.507E+01 -.121E+02 0.430E+02 -.246E+01 0.124E+02 0.206E+01 -.389E+01 -.530E+00 0.654E-06 0.125E-04 -.450E-04
0.150E+01 -.461E+02 0.102E+03 0.139E+00 0.438E+02 -.998E+02 -.141E+01 0.215E+01 -.258E+01 0.585E-06 -.815E-05 -.203E-04
-.566E+02 -.226E+03 0.454E+00 0.571E+02 0.228E+03 -.304E+00 -.259E+00 -.110E+01 0.177E+00 -.146E-04 -.366E-04 -.161E-04
0.157E+03 0.143E+03 -.111E+03 -.163E+03 -.144E+03 0.114E+03 0.635E+01 0.126E+01 -.245E+01 0.593E-05 -.137E-04 -.335E-04
-.230E+03 -.982E+02 0.463E+02 0.234E+03 0.106E+03 -.484E+02 -.259E+01 -.633E+01 0.153E+01 -.338E-04 0.561E-05 -.145E-04
0.169E+03 -.178E+03 -.234E+02 -.171E+03 0.184E+03 0.236E+02 0.244E+01 -.645E+01 -.316E-01 0.419E-04 -.512E-04 -.407E-04
0.262E+02 -.534E+01 0.832E+02 -.284E+02 0.495E+01 -.874E+02 0.278E+01 0.874E+00 0.427E+01 -.144E-05 -.496E-05 -.360E-05
-.706E+01 -.725E+02 0.424E+02 0.674E+01 0.770E+02 -.460E+02 0.993E-01 -.432E+01 0.368E+01 -.726E-05 -.202E-04 0.254E-05
-.431E+02 -.451E+02 -.524E+02 0.460E+02 0.461E+02 0.568E+02 -.321E+01 -.476E+00 -.450E+01 -.782E-05 -.117E-04 -.542E-05
0.159E+02 0.756E+02 -.452E+02 -.156E+02 -.815E+02 0.484E+02 -.299E+00 0.523E+01 -.287E+01 0.455E-05 -.131E-04 -.424E-05
0.359E+02 -.190E+02 -.728E+02 -.372E+02 0.230E+02 0.765E+02 0.109E+01 -.428E+01 -.355E+01 0.176E-05 0.375E-05 -.533E-05
0.740E+02 0.322E+02 0.304E+02 -.782E+02 -.322E+02 -.344E+02 0.421E+01 -.269E+00 0.390E+01 0.360E-05 -.220E-06 -.100E-04
0.430E+01 0.204E-01 0.232E+00 -.430E+01 -.209E-01 -.232E+00 0.118E-02 0.717E-03 0.537E-04 -.232E-04 -.124E-05 0.795E-06
-.505E+02 -.238E+02 0.667E+02 0.517E+02 0.248E+02 -.705E+02 -.115E+01 -.202E+01 0.469E+01 -.126E-04 -.701E-05 0.412E-05
-.573E+02 -.390E+02 -.508E+02 0.589E+02 0.413E+02 0.540E+02 -.149E+01 -.292E+01 -.408E+01 -.129E-04 -.566E-05 -.469E-05
0.896E+02 -.186E+02 0.343E+01 -.960E+02 0.184E+02 -.374E+01 0.587E+01 0.370E+00 0.456E+00 0.895E-05 -.259E-05 -.634E-05
0.979E+01 -.507E+02 -.687E+02 -.844E+01 0.530E+02 0.735E+02 -.174E+01 -.199E+01 -.490E+01 0.574E-05 0.284E-06 -.454E-05
0.177E+02 -.649E+02 0.459E+02 -.158E+02 0.684E+02 -.500E+02 -.213E+01 -.340E+01 0.405E+01 0.546E-05 -.365E-05 -.606E-05
-.109E+03 0.260E+03 -.305E+02 0.137E+03 -.283E+03 0.262E+02 -.285E+02 0.243E+02 0.411E+01 0.601E-04 -.112E-05 -.137E-03
-.206E+03 0.244E+03 0.814E+01 0.208E+03 -.288E+03 -.175E+01 -.276E+01 0.430E+02 -.591E+01 -.714E-04 -.344E-04 -.838E-04
0.210E+03 0.573E+02 0.411E+02 -.225E+03 -.867E+02 -.429E+02 0.146E+02 0.291E+02 0.188E+01 0.205E-04 -.599E-05 -.898E-04
-----------------------------------------------------------------------------------------------
0.604E+01 -.689E+02 0.268E+01 0.284E-13 -.568E-13 0.142E-13 -.604E+01 0.689E+02 -.266E+01 -.254E-04 -.199E-03 -.523E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.31577 9.66039 10.26746 0.038811 -1.274244 -0.254170
6.65234 11.29351 9.37973 0.222696 -0.236983 -0.700883
7.11333 12.50745 9.66200 0.234566 1.152121 0.326148
4.69455 7.87966 11.39505 0.245882 0.209225 0.071902
8.63830 10.43116 9.70283 1.117890 1.081157 -0.509213
4.15917 11.41272 10.33343 0.262556 -0.238993 0.217311
6.05607 11.10614 8.44730 0.559297 0.480570 0.095719
7.08521 13.33968 8.95849 -0.214404 0.180964 0.057849
7.74532 12.61185 10.55509 -0.324829 0.508122 -0.110751
4.74563 6.93311 11.91090 -0.081411 -0.607366 0.278881
4.49435 8.69954 12.09755 -0.199678 -0.252664 0.221426
3.89463 7.90628 10.64709 -0.002047 -0.246692 -0.085633
24.63793 9.97804 9.70471 -0.000566 -0.000490 -0.000987
8.89650 10.83285 8.67906 0.071092 -0.992447 0.850060
8.95177 11.06007 10.58479 0.046374 -0.599885 -0.795642
3.07983 11.35045 10.25753 -0.548054 0.166401 0.147521
4.49525 11.80993 11.30584 -0.382877 0.324553 -0.084545
4.56285 12.05739 9.54303 -0.262859 0.119967 -0.015853
5.99812 8.08296 10.80628 0.015404 0.964204 -0.212519
8.10723 9.24156 9.95223 -1.341632 -0.522163 0.476666
4.64235 10.07627 10.23058 0.543788 -0.215354 0.026711
-----------------------------------------------------------------------------------
total drift: 0.005497 0.014401 0.012182
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -108.3225638643 eV
energy without entropy= -108.3283669306 energy(sigma->0) = -108.32449822
d Force = 0.4144914E+00[ 0.916E-01, 0.737E+00] d Energy = 0.4118153E+00 0.268E-02
d Force = 0.3862032E+02[ 0.402E+02, 0.371E+02] d Ewald = 0.3866858E+02-0.483E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.411815 1 .order -0.414491 -0.737417 -0.091566
(g-gl).g = 0.162E+01 g.g = 0.163E+01 gl.gl = 0.230E+01
g(Force) = 0.163E+01 g(Stress)= 0.000E+00 ortho =-0.490E-02
gamma = 0.70370
trial = 0.45444
opt step = 0.52076 (harmonic = 0.51887) maximal distance =0.06921063
next E = -108.329237 (d E = -0.41849)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3795268E-02 (-0.1197540E+00)
number of electron 54.0000011 magnetization 1.9999999
augmentation part 2.3949506 magnetization 0.0403610
free energy = -0.108326353260E+03 energy without entropy= -0.108332152317E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1691677E-02 (-0.3320129E-02)
number of electron 54.0000011 magnetization 1.9999999
augmentation part 2.3955826 magnetization 0.0404587
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8106
0.8106
free energy = -0.108328044937E+03 energy without entropy= -0.108333843636E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 3) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.7803079E-04 (-0.1420699E-03)
number of electron 54.0000011 magnetization 1.9999999
augmentation part 2.3947096 magnetization 0.0404888
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0854
0.8297 1.3411
free energy = -0.108328122967E+03 energy without entropy= -0.108333921589E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 4) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) : 0.2257931E-04 (-0.1030767E-03)
number of electron 54.0000011 magnetization 1.9999999
augmentation part 2.3946313 magnetization 0.0405277
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1311
1.8959 0.8606 0.6368
free energy = -0.108328100388E+03 energy without entropy= -0.108333898961E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.2348182E-03 (-0.1435684E-04)
number of electron 54.0000011 magnetization 1.9999999
augmentation part 2.3947784 magnetization 0.0405324
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1589
2.1154 0.9616 0.9616 0.5971
free energy = -0.108328335206E+03 energy without entropy= -0.108334133781E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 6) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.1841220E-03 (-0.7931896E-05)
number of electron 54.0000011 magnetization 1.9999999
augmentation part 2.3947046 magnetization 0.0405144
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1307
2.3333 0.9809 0.9809 0.7457 0.6127
free energy = -0.108328519328E+03 energy without entropy= -0.108334317910E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 7) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.8914858E-04 (-0.8560446E-06)
number of electron 54.0000011 magnetization 1.9999999
augmentation part 2.3947260 magnetization 0.0405079
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1938
2.3946 1.2066 1.2066 0.9762 0.7788 0.5999
free energy = -0.108328608477E+03 energy without entropy= -0.108334407061E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 8) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.1431550E-03 (-0.9132041E-06)
number of electron 54.0000011 magnetization 1.9999999
augmentation part 2.3947540 magnetization 0.0405040
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1802
2.5189 1.5632 1.2061 0.8459 0.8459 0.6118 0.6698
free energy = -0.108328751632E+03 energy without entropy= -0.108334550214E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 9) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.7227667E-04 (-0.2227170E-06)
number of electron 54.0000011 magnetization 1.9999999
augmentation part 2.3947534 magnetization 0.0405009
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1584
2.5616 1.7140 1.1800 0.8462 0.8462 0.8412 0.6120 0.6663
free energy = -0.108328823908E+03 energy without entropy= -0.108334622488E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 10) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.5696316E-04 (-0.1835882E-06)
number of electron 54.0000011 magnetization 1.9999999
augmentation part 2.3947518 magnetization 0.0405013
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2104
2.5772 1.9623 1.0096 1.0096 1.1301 1.1301 0.8166 0.6114 0.6467
free energy = -0.108328880872E+03 energy without entropy= -0.108334679449E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 11) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.6893763E-04 (-0.1400124E-06)
number of electron 54.0000011 magnetization 1.9999998
augmentation part 2.3947598 magnetization 0.0405028
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2601
2.6718 2.2594 1.4103 1.4103 0.9781 0.9781 0.8213 0.8213 0.6132 0.6377
free energy = -0.108328949809E+03 energy without entropy= -0.108334748386E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 12) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.4429137E-04 (-0.9410243E-07)
number of electron 54.0000011 magnetization 1.9999998
augmentation part 2.3947598 magnetization 0.0405033
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3544
3.6706 2.5200 1.4445 1.4445 1.0162 1.0162 0.9299 0.9299 0.6808 0.6109
0.6346
free energy = -0.108328994101E+03 energy without entropy= -0.108334792677E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 13) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2242548E-04 (-0.6555680E-07)
number of electron 54.0000011 magnetization 1.9999998
augmentation part 2.3947614 magnetization 0.0405036
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3708
4.2442 2.5298 1.5802 1.3293 1.0822 1.0822 0.9570 0.9570 0.7251 0.7251
0.6189 0.6189
free energy = -0.108329016526E+03 energy without entropy= -0.108334815102E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 14) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.9787942E-05 (-0.3635154E-07)
number of electron 54.0000011 magnetization 1.9999998
augmentation part 2.3947614 magnetization 0.0405036
free energy = -0.108329026314E+03 energy without entropy= -0.108334824890E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.6420 2 -58.9700 3 -58.6676 4 -59.2604 5 -59.8132
6 -59.5163 7 -42.4496 8 -42.1431 9 -42.0686 10 -41.8379
11 -41.6780 12 -41.6183 13 -19.7379 14 -41.7359 15 -41.8192
16 -42.0739 17 -41.9381 18 -41.9390 19 -80.4644 20 -80.6611
21 -80.3390
E-fermi : -3.3662 XC(G=0): -0.2529 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8991 1.00000
2 -25.3029 1.00000
3 -24.6104 1.00000
4 -19.2251 1.00000
5 -16.8182 1.00000
6 -16.6436 1.00000
7 -15.4921 1.00000
8 -14.8010 1.00000
9 -12.9741 1.00000
10 -12.1190 1.00000
11 -11.7247 1.00000
12 -11.2967 1.00000
13 -11.1130 1.00000
14 -10.9917 1.00000
15 -10.6805 1.00000
16 -10.4191 1.00000
17 -10.3121 1.00000
18 -9.9381 1.00000
19 -9.7082 1.00000
20 -8.2762 1.00000
21 -7.5257 1.00000
22 -7.4433 1.00000
23 -7.2371 1.00000
24 -6.9186 1.00000
25 -6.7782 1.00000
26 -6.3851 1.00000
27 -6.2484 1.00000
28 -3.5346 1.00000
29 -2.6137 -0.00000
30 -1.7783 -0.00000
31 -0.7759 -0.00000
32 -0.4796 -0.00000
33 -0.2445 -0.00000
34 -0.1131 -0.00000
35 0.0398 -0.00000
36 0.1242 -0.00000
37 0.1975 -0.00000
38 0.2688 -0.00000
39 0.3066 -0.00000
40 0.3444 -0.00000
41 0.3639 -0.00000
42 0.3986 -0.00000
43 0.4111 -0.00000
44 0.4525 -0.00000
45 0.4674 -0.00000
46 0.5080 -0.00000
47 0.5537 -0.00000
48 0.5649 -0.00000
49 0.6058 -0.00000
50 0.6217 -0.00000
51 0.6647 -0.00000
52 0.6795 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.7934 1.00000
2 -25.2655 1.00000
3 -24.5792 1.00000
4 -19.1058 1.00000
5 -16.7929 1.00000
6 -16.6021 1.00000
7 -15.0894 1.00000
8 -14.6565 1.00000
9 -12.8670 1.00000
10 -12.0105 1.00000
11 -11.6652 1.00000
12 -11.2434 1.00000
13 -11.0360 1.00000
14 -10.9092 1.00000
15 -10.5984 1.00000
16 -10.4017 1.00000
17 -10.2350 1.00000
18 -9.9171 1.00000
19 -9.5514 1.00000
20 -8.1765 1.00000
21 -7.4073 1.00000
22 -7.1662 1.00000
23 -6.7794 1.00000
24 -6.6763 1.00000
25 -6.3641 1.00000
26 -6.2165 1.00000
27 -2.4850 -0.00000
28 -2.0324 -0.00000
29 -1.5379 -0.00000
30 -0.4898 -0.00000
31 -0.3504 -0.00000
32 -0.1747 -0.00000
33 -0.0049 -0.00000
34 0.1109 -0.00000
35 0.2241 -0.00000
36 0.2520 -0.00000
37 0.2989 -0.00000
38 0.3149 -0.00000
39 0.4335 -0.00000
40 0.4715 -0.00000
41 0.4906 -0.00000
42 0.5216 -0.00000
43 0.5283 -0.00000
44 0.5448 -0.00000
45 0.5587 -0.00000
46 0.5892 -0.00000
47 0.6281 -0.00000
48 0.6491 -0.00000
49 0.6686 -0.00000
50 0.6852 -0.00000
51 0.7142 -0.00000
52 0.7728 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.724 27.527 -0.005 -0.000 0.006 -0.010 -0.001 0.012
27.527 38.421 -0.007 -0.000 0.009 -0.014 -0.001 0.016
-0.005 -0.007 4.357 0.005 0.000 8.130 0.008 0.001
-0.000 -0.000 0.005 4.369 0.002 0.008 8.153 0.003
0.006 0.009 0.000 0.002 4.358 0.001 0.003 8.132
-0.010 -0.014 8.130 0.008 0.001 15.179 0.015 0.002
-0.001 -0.001 0.008 8.153 0.003 0.015 15.221 0.006
0.012 0.016 0.001 0.003 8.132 0.002 0.006 15.183
pseudopotential strength for first ion, spin component: 2
19.688 27.477 -0.005 -0.000 0.001 -0.010 -0.001 0.001
27.477 38.352 -0.007 -0.001 0.001 -0.014 -0.001 0.001
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0.001 0.001 0.001 0.001 4.345 0.002 0.001 8.107
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0.001 0.001 0.002 0.001 8.107 0.004 0.003 15.136
total augmentation occupancy for first ion, spin component: 1
8.615 -4.401 -0.654 -0.070 -1.038 0.278 0.010 0.367
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-0.654 0.565 4.978 -1.331 -0.055 -1.497 0.452 0.047
-0.070 0.049 -1.331 1.966 -0.466 0.452 -0.495 0.161
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total augmentation occupancy for first ion, spin component: 2
0.470 -0.435 -0.030 0.019 -0.084 0.008 -0.003 -0.012
-0.435 0.468 0.035 -0.012 0.130 -0.008 0.001 0.010
-0.030 0.035 0.050 0.015 0.003 -0.017 0.001 0.002
0.019 -0.012 0.015 0.068 0.009 0.000 -0.012 -0.001
-0.084 0.130 0.003 0.009 0.072 0.000 -0.001 -0.008
0.008 -0.008 -0.017 0.000 0.000 0.006 -0.001 -0.000
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-0.012 0.010 0.002 -0.001 -0.008 -0.000 -0.000 0.004
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1445.17581 2631.06546 501.97783 180.95676 -662.76759 -455.59405
Hartree 1986.45066 3052.16779 1452.75191 103.21357 -509.14423 -372.41640
E(xc) -214.17387 -213.68475 -215.11046 0.31388 -0.39056 -0.00127
Local -3998.75715 -6231.57154 -2537.55807 -271.35062 1166.59386 826.09511
n-local -87.47390 -85.55876 -95.15046 0.73232 -3.12374 -3.15296
augment 13.34422 12.89825 16.03806 -0.23566 0.59264 0.80817
Kinetic 852.38769 836.44136 871.81722 -13.52913 7.13268 2.24994
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.1023918 2.7019531 -4.2898282 0.1011298 -1.1069502 -2.0114518
in kB -0.2807004 0.3607507 -0.5727555 0.0135023 -0.1477942 -0.2685585
external PRESSURE = -0.1642351 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.420E+02 0.640E+01 -.777E+01 0.401E+02 -.378E+01 0.800E+01 0.170E+01 -.392E+01 -.339E+00 0.103E-04 -.147E-03 -.314E-04
0.891E+00 -.466E+02 0.101E+03 0.893E+00 0.445E+02 -.994E+02 -.146E+01 0.209E+01 -.257E+01 0.394E-04 -.138E-03 -.707E-04
-.555E+02 -.225E+03 0.229E+00 0.560E+02 0.227E+03 -.763E-01 -.298E+00 -.122E+01 0.162E+00 0.978E-04 -.155E-03 -.528E-04
0.157E+03 0.143E+03 -.111E+03 -.163E+03 -.144E+03 0.114E+03 0.638E+01 0.129E+01 -.245E+01 0.183E-03 -.103E-03 -.888E-04
-.229E+03 -.101E+03 0.474E+02 0.233E+03 0.108E+03 -.496E+02 -.245E+01 -.629E+01 0.150E+01 0.170E-03 -.497E-04 -.102E-03
0.168E+03 -.178E+03 -.232E+02 -.170E+03 0.184E+03 0.235E+02 0.246E+01 -.640E+01 -.438E-02 0.203E-03 -.258E-03 -.457E-04
0.264E+02 -.553E+01 0.830E+02 -.286E+02 0.515E+01 -.872E+02 0.280E+01 0.854E+00 0.426E+01 0.197E-04 -.471E-04 -.230E-04
-.721E+01 -.723E+02 0.426E+02 0.690E+01 0.768E+02 -.462E+02 0.752E-01 -.431E+01 0.371E+01 0.287E-04 -.564E-04 -.107E-04
-.430E+02 -.450E+02 -.525E+02 0.459E+02 0.459E+02 0.569E+02 -.321E+01 -.464E+00 -.452E+01 0.311E-04 -.494E-04 -.164E-04
0.158E+02 0.757E+02 -.452E+02 -.155E+02 -.815E+02 0.483E+02 -.312E+00 0.524E+01 -.286E+01 0.681E-04 -.143E-04 -.463E-04
0.359E+02 -.190E+02 -.726E+02 -.372E+02 0.230E+02 0.763E+02 0.109E+01 -.426E+01 -.353E+01 0.657E-04 -.391E-04 -.563E-04
0.739E+02 0.322E+02 0.305E+02 -.781E+02 -.322E+02 -.345E+02 0.420E+01 -.281E+00 0.391E+01 0.784E-04 -.279E-04 -.166E-04
0.430E+01 0.205E-01 0.232E+00 -.430E+01 -.210E-01 -.232E+00 0.111E-02 0.705E-03 0.228E-04 -.259E-04 -.394E-05 0.443E-06
-.507E+02 -.235E+02 0.661E+02 0.519E+02 0.244E+02 -.696E+02 -.118E+01 -.197E+01 0.455E+01 0.412E-04 -.299E-04 -.660E-04
-.576E+02 -.388E+02 -.502E+02 0.591E+02 0.410E+02 0.533E+02 -.154E+01 -.286E+01 -.397E+01 0.448E-04 -.991E-05 0.229E-04
0.897E+02 -.186E+02 0.342E+01 -.962E+02 0.184E+02 -.373E+01 0.589E+01 0.392E+00 0.455E+00 0.145E-03 -.574E-04 -.170E-04
0.967E+01 -.506E+02 -.684E+02 -.835E+01 0.529E+02 0.731E+02 -.173E+01 -.198E+01 -.486E+01 0.398E-04 -.923E-04 -.903E-04
0.176E+02 -.647E+02 0.458E+02 -.157E+02 0.682E+02 -.499E+02 -.212E+01 -.339E+01 0.403E+01 0.296E-04 -.904E-04 0.288E-04
-.109E+03 0.259E+03 -.315E+02 0.137E+03 -.282E+03 0.275E+02 -.285E+02 0.241E+02 0.378E+01 0.108E-03 -.415E-03 -.773E-05
-.206E+03 0.245E+03 0.612E+01 0.208E+03 -.290E+03 0.672E+00 -.307E+01 0.434E+02 -.633E+01 0.150E-03 -.513E-03 -.128E-04
0.209E+03 0.575E+02 0.398E+02 -.223E+03 -.870E+02 -.413E+02 0.144E+02 0.293E+02 0.145E+01 -.909E-04 0.256E-04 0.538E-04
-----------------------------------------------------------------------------------------------
0.681E+01 -.693E+02 0.364E+01 0.000E+00 0.853E-13 0.497E-13 -.681E+01 0.693E+02 -.363E+01 0.144E-02 -.227E-02 -.649E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.31902 9.65549 10.25217 -0.218862 -1.293089 -0.105969
6.65655 11.29378 9.37836 0.328088 -0.086068 -0.668446
7.11139 12.51473 9.66272 0.175922 0.921368 0.314164
4.69440 7.87720 11.39663 0.241826 0.281465 0.087250
8.63061 10.42550 9.70400 1.374187 1.592705 -0.653050
4.15559 11.41388 10.33388 0.359459 -0.190570 0.265469
6.05701 11.10981 8.44766 0.567156 0.476718 0.065254
7.08702 13.34310 8.95568 -0.235182 0.197371 0.056851
7.74129 12.61719 10.55662 -0.301310 0.514407 -0.102930
4.74745 6.93043 11.91119 -0.091126 -0.616150 0.283663
4.49197 8.69816 12.09975 -0.186997 -0.291147 0.189473
3.89654 7.90530 10.64645 -0.006509 -0.254878 -0.076084
24.63792 9.97804 9.70470 -0.000628 -0.000468 -0.000842
8.90530 10.82882 8.67405 -0.010111 -1.097344 1.049211
8.96058 11.05732 10.58661 -0.045574 -0.674566 -0.901657
3.07796 11.34925 10.25854 -0.606146 0.189523 0.143676
4.49324 11.81429 11.30781 -0.409535 0.288451 -0.155926
4.55984 12.05970 9.54284 -0.275335 0.089352 0.006030
5.99828 8.08206 10.81010 0.057910 1.028189 -0.258329
8.10891 9.24017 9.95730 -1.460282 -0.806615 0.463801
4.63563 10.07676 10.23390 0.743049 -0.268654 -0.001610
-----------------------------------------------------------------------------------
total drift: 0.007214 0.014350 0.008020
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -108.3290263141 eV
energy without entropy= -108.3348248895 energy(sigma->0) = -108.33095917
d Force = 0.6591837E-02[-0.179E-03, 0.134E-01] d Energy = 0.6462450E-02 0.129E-03
d Force = 0.5890128E+01[ 0.592E+01, 0.586E+01] d Ewald = 0.5890263E+01-0.135E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1892218E+00 (-0.3303447E+01)
number of electron 54.0000017 magnetization 1.9999998
augmentation part 2.3875453 magnetization 0.0441487
free energy = -0.108518238367E+03 energy without entropy= -0.108524036273E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 2) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.7188692E-01 (-0.9950072E-01)
number of electron 54.0000017 magnetization 1.9999998
augmentation part 2.3931635 magnetization 0.0455148
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8654
0.8654
free energy = -0.108590125290E+03 energy without entropy= -0.108595923195E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 3) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) : 0.7406272E-02 (-0.3596376E-02)
number of electron 54.0000016 magnetization 1.9999998
augmentation part 2.3894726 magnetization 0.0466124
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0449
0.9922 1.0976
free energy = -0.108582719017E+03 energy without entropy= -0.108588516923E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1456767E-02 (-0.1568589E-02)
number of electron 54.0000016 magnetization 1.9999998
augmentation part 2.3874266 magnetization 0.0469132
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1987
1.9448 1.0191 0.6323
free energy = -0.108581262250E+03 energy without entropy= -0.108587060155E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 5) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.3634873E-02 (-0.3027039E-03)
number of electron 54.0000016 magnetization 1.9999998
augmentation part 2.3885886 magnetization 0.0469852
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1975
2.1989 0.9868 0.9868 0.6174
free energy = -0.108584897123E+03 energy without entropy= -0.108590695029E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 6) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.2683293E-02 (-0.1239689E-03)
number of electron 54.0000016 magnetization 1.9999998
augmentation part 2.3890275 magnetization 0.0469413
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1744
2.3457 1.0933 1.0933 0.7237 0.6160
free energy = -0.108587580416E+03 energy without entropy= -0.108593378322E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 7) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.1641521E-02 (-0.1498993E-04)
number of electron 54.0000016 magnetization 1.9999998
augmentation part 2.3887424 magnetization 0.0468846
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1895
2.3884 1.2257 1.2257 0.8468 0.8468 0.6037
free energy = -0.108589221937E+03 energy without entropy= -0.108595019843E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 8) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2035640E-02 (-0.1094652E-04)
number of electron 54.0000016 magnetization 1.9999998
augmentation part 2.3886640 magnetization 0.0468475
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2150
2.5717 1.7012 1.2046 0.8765 0.8765 0.6373 0.6373
free energy = -0.108591257578E+03 energy without entropy= -0.108597055483E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 9) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1031529E-02 (-0.1973160E-05)
number of electron 54.0000016 magnetization 1.9999998
augmentation part 2.3887244 magnetization 0.0468416
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2186
2.6795 1.8399 1.2193 0.9217 0.9217 0.8840 0.6118 0.6708
free energy = -0.108592289107E+03 energy without entropy= -0.108598087012E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 10) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.9827927E-03 (-0.2335197E-05)
number of electron 54.0000016 magnetization 1.9999998
augmentation part 2.3887874 magnetization 0.0468406
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2929
2.8469 2.2570 1.3446 1.3446 0.8826 0.8826 0.8057 0.6129 0.6594
free energy = -0.108593271900E+03 energy without entropy= -0.108599069805E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 11) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.8865899E-03 (-0.1507587E-05)
number of electron 54.0000016 magnetization 1.9999997
augmentation part 2.3887857 magnetization 0.0468354
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3491
3.2150 2.5436 1.6325 1.3251 0.9212 0.9212 0.8371 0.8371 0.6245 0.6340
free energy = -0.108594158490E+03 energy without entropy= -0.108599956395E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 12) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.4317528E-03 (-0.1077642E-05)
number of electron 54.0000016 magnetization 1.9999997
augmentation part 2.3887889 magnetization 0.0468308
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3694
3.6993 2.5843 1.7615 1.2539 0.9278 0.9278 0.9754 0.9754 0.6141 0.6853
0.6585
free energy = -0.108594590242E+03 energy without entropy= -0.108600388148E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 13) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2071960E-03 (-0.4590895E-06)
number of electron 54.0000016 magnetization 1.9999997
augmentation part 2.3887782 magnetization 0.0468303
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4695
4.6058 2.6361 1.9688 1.3918 1.3918 0.9268 0.9268 0.9281 0.9281 0.6764
0.6169 0.6363
free energy = -0.108594797438E+03 energy without entropy= -0.108600595344E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 14) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1562221E-03 (-0.5296780E-06)
number of electron 54.0000016 magnetization 1.9999997
augmentation part 2.3887644 magnetization 0.0468321
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4917
5.2228 2.6902 2.1195 1.3781 1.3781 1.0338 1.0338 0.9173 0.9173 0.7913
0.6702 0.6196 0.6196
free energy = -0.108594953660E+03 energy without entropy= -0.108600751566E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 15) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4418439E-04 (-0.1388466E-06)
number of electron 54.0000016 magnetization 1.9999997
augmentation part 2.3887717 magnetization 0.0468320
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5407
5.9839 2.6656 2.0132 1.7196 1.3297 1.3297 1.1411 0.9212 0.9212 0.8898
0.7610 0.6158 0.6436 0.6341
free energy = -0.108594997845E+03 energy without entropy= -0.108600795750E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 16) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.3798839E-04 (-0.1575883E-06)
number of electron 54.0000016 magnetization 1.9999997
augmentation part 2.3887861 magnetization 0.0468318
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5671
6.5666 2.5442 2.3936 2.0006 1.1937 1.1937 1.1585 1.1585 0.9093 0.9093
0.8396 0.7531 0.6459 0.6166 0.6228
free energy = -0.108595035833E+03 energy without entropy= -0.108600833739E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 17) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3444471E-04 (-0.7807222E-07)
number of electron 54.0000016 magnetization 1.9999997
augmentation part 2.3887834 magnetization 0.0468314
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6212
7.0012 3.1358 2.5939 1.9141 1.2917 1.2917 1.2850 1.2850 0.9166 0.9166
0.8619 0.8619 0.7002 0.6541 0.6143 0.6143
free energy = -0.108595070278E+03 energy without entropy= -0.108600868183E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 18) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1769243E-04 (-0.5910770E-07)
number of electron 54.0000016 magnetization 1.9999997
augmentation part 2.3887773 magnetization 0.0468317
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6460
7.4070 3.6969 2.5605 1.9450 1.2864 1.2864 1.4017 1.4017 0.9159 0.9159
0.9115 0.9115 0.7655 0.6963 0.6528 0.6133 0.6133
free energy = -0.108595087970E+03 energy without entropy= -0.108600885876E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 19) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.5937084E-05 (-0.2566690E-07)
number of electron 54.0000016 magnetization 1.9999997
augmentation part 2.3887773 magnetization 0.0468317
free energy = -0.108595093907E+03 energy without entropy= -0.108600891813E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.6568 2 -58.9607 3 -58.6041 4 -59.3612 5 -59.7773
6 -59.4663 7 -42.5021 8 -42.1945 9 -42.1464 10 -41.7349
11 -41.7081 12 -41.6130 13 -19.5391 14 -41.9655 15 -41.9582
16 -41.8659 17 -41.8282 18 -41.7890 19 -80.6023 20 -80.6017
21 -80.2083
E-fermi : -3.4908 XC(G=0): -0.2591 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6467 1.00000
2 -25.1844 1.00000
3 -24.5481 1.00000
4 -18.9672 1.00000
5 -16.8050 1.00000
6 -16.6041 1.00000
7 -15.6762 1.00000
8 -14.8330 1.00000
9 -12.9062 1.00000
10 -11.9870 1.00000
11 -11.6779 1.00000
12 -11.1696 1.00000
13 -11.0565 1.00000
14 -10.9407 1.00000
15 -10.6064 1.00000
16 -10.3807 1.00000
17 -10.2925 1.00000
18 -9.8537 1.00000
19 -9.6564 1.00000
20 -8.1392 1.00000
21 -7.5230 1.00000
22 -7.4613 1.00000
23 -7.4146 1.00000
24 -6.8361 1.00000
25 -6.6627 1.00000
26 -6.5193 1.00000
27 -6.1879 1.00000
28 -3.6592 1.00000
29 -2.2707 -0.00000
30 -1.8142 -0.00000
31 -0.9714 -0.00000
32 -0.4410 -0.00000
33 -0.2384 -0.00000
34 -0.0763 -0.00000
35 0.0408 -0.00000
36 0.0964 -0.00000
37 0.1900 -0.00000
38 0.2647 -0.00000
39 0.2948 -0.00000
40 0.3481 -0.00000
41 0.3643 -0.00000
42 0.3983 -0.00000
43 0.4053 -0.00000
44 0.4511 -0.00000
45 0.4674 -0.00000
46 0.5181 -0.00000
47 0.5425 -0.00000
48 0.5652 -0.00000
49 0.5885 -0.00000
50 0.6169 -0.00000
51 0.6557 -0.00000
52 0.6650 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5793 1.00000
2 -25.1222 1.00000
3 -24.5220 1.00000
4 -18.8226 1.00000
5 -16.7535 1.00000
6 -16.5887 1.00000
7 -15.2449 1.00000
8 -14.6948 1.00000
9 -12.8288 1.00000
10 -11.8876 1.00000
11 -11.6079 1.00000
12 -11.1079 1.00000
13 -10.9522 1.00000
14 -10.9033 1.00000
15 -10.5322 1.00000
16 -10.3435 1.00000
17 -10.2140 1.00000
18 -9.8348 1.00000
19 -9.5163 1.00000
20 -8.0601 1.00000
21 -7.4319 1.00000
22 -7.3611 1.00000
23 -6.6606 1.00000
24 -6.5478 1.00000
25 -6.4694 1.00000
26 -6.1593 1.00000
27 -2.4575 -0.00000
28 -1.9376 -0.00000
29 -1.5975 -0.00000
30 -0.5924 -0.00000
31 -0.3263 -0.00000
32 -0.1705 -0.00000
33 0.0016 -0.00000
34 0.1096 -0.00000
35 0.1844 -0.00000
36 0.2600 -0.00000
37 0.2974 -0.00000
38 0.3178 -0.00000
39 0.4366 -0.00000
40 0.4714 -0.00000
41 0.4794 -0.00000
42 0.5037 -0.00000
43 0.5214 -0.00000
44 0.5439 -0.00000
45 0.5505 -0.00000
46 0.5778 -0.00000
47 0.6320 -0.00000
48 0.6457 -0.00000
49 0.6771 -0.00000
50 0.6897 -0.00000
51 0.7225 -0.00000
52 0.7753 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.724 27.526 -0.007 -0.002 0.004 -0.013 -0.004 0.007
27.526 38.421 -0.009 -0.003 0.005 -0.018 -0.005 0.010
-0.007 -0.009 4.358 0.004 0.001 8.131 0.007 0.002
-0.002 -0.003 0.004 4.368 0.002 0.007 8.151 0.003
0.004 0.005 0.001 0.002 4.357 0.002 0.003 8.129
-0.013 -0.018 8.131 0.007 0.002 15.180 0.013 0.003
-0.004 -0.005 0.007 8.151 0.003 0.013 15.217 0.006
0.007 0.010 0.002 0.003 8.129 0.003 0.006 15.178
pseudopotential strength for first ion, spin component: 2
19.694 27.485 -0.007 0.001 -0.000 -0.013 0.002 -0.000
27.485 38.363 -0.009 0.001 -0.000 -0.017 0.003 -0.000
-0.007 -0.009 4.347 0.001 0.001 8.112 0.003 0.003
0.001 0.001 0.001 4.353 0.001 0.003 8.121 0.002
-0.000 -0.000 0.001 0.001 4.346 0.003 0.002 8.109
-0.013 -0.017 8.112 0.003 0.003 15.146 0.005 0.005
0.002 0.003 0.003 8.121 0.002 0.005 15.163 0.004
-0.000 -0.000 0.003 0.002 8.109 0.005 0.004 15.141
total augmentation occupancy for first ion, spin component: 1
8.802 -4.486 -1.104 0.380 -0.609 0.448 -0.143 0.211
-4.486 2.621 0.822 -0.248 0.400 -0.303 0.085 -0.118
-1.104 0.822 5.139 -1.450 -0.039 -1.563 0.501 0.034
0.380 -0.248 -1.450 2.098 -0.572 0.502 -0.534 0.195
-0.609 0.400 -0.039 -0.572 4.803 0.032 0.194 -1.519
0.448 -0.303 -1.563 0.502 0.032 0.505 -0.176 -0.014
-0.143 0.085 0.501 -0.534 0.194 -0.176 0.150 -0.069
0.211 -0.118 0.034 0.195 -1.519 -0.014 -0.069 0.507
total augmentation occupancy for first ion, spin component: 2
0.367 -0.343 -0.038 0.028 -0.071 0.009 0.007 -0.006
-0.343 0.374 0.040 -0.053 0.102 -0.007 -0.005 0.005
-0.038 0.040 0.038 0.003 0.002 -0.012 0.001 0.002
0.028 -0.053 0.003 0.064 -0.013 0.002 -0.010 -0.001
-0.071 0.102 0.002 -0.013 0.049 0.001 -0.002 -0.006
0.009 -0.007 -0.012 0.002 0.001 0.004 -0.001 -0.001
0.007 -0.005 0.001 -0.010 -0.002 -0.001 0.002 -0.000
-0.006 0.005 0.002 -0.001 -0.006 -0.001 -0.000 0.003
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1432.63310 2608.40291 510.43963 174.23840 -671.91424 -459.71605
Hartree 1974.20433 3045.01588 1447.97750 102.07439 -514.00716 -373.96156
E(xc) -213.87244 -213.45510 -214.78346 0.28975 -0.39516 0.00570
Local -3974.56293 -6205.80816 -2537.73489 -264.26568 1179.98210 831.88657
n-local -87.42554 -84.85800 -95.53334 1.26332 -3.62083 -3.63161
augment 13.52154 13.12641 16.05052 -0.29127 0.67188 0.84796
Kinetic 849.64622 835.13392 869.26150 -14.02100 8.41830 3.05164
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.9115749 -1.4979877 -3.3783883 -0.7120867 -0.8651169 -1.5173499
in kB -0.6557678 -0.2000035 -0.4510648 -0.0950741 -0.1155059 -0.2025886
external PRESSURE = -0.4356120 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.315E+02 0.388E+01 0.161E+02 0.306E+02 -.210E+01 -.156E+02 0.678E+00 -.165E+01 -.466E+00 0.543E-04 -.678E-04 0.187E-05
-.481E+01 -.505E+02 0.100E+03 0.712E+01 0.493E+02 -.973E+02 -.121E+01 0.220E+01 -.243E+01 0.222E-04 0.727E-05 0.319E-05
-.487E+02 -.217E+03 -.186E+01 0.485E+02 0.218E+03 0.191E+01 -.443E+00 -.215E+01 -.272E+00 0.195E-04 -.569E-04 -.827E-05
0.155E+03 0.145E+03 -.113E+03 -.162E+03 -.146E+03 0.115E+03 0.650E+01 0.110E+01 -.259E+01 0.144E-03 0.150E-04 -.835E-04
-.221E+03 -.905E+02 0.475E+02 0.224E+03 0.971E+02 -.493E+02 -.281E+01 -.650E+01 0.171E+01 -.201E-04 -.488E-04 -.849E-06
0.165E+03 -.176E+03 -.229E+02 -.167E+03 0.182E+03 0.230E+02 0.217E+01 -.623E+01 -.137E+00 0.218E-04 0.286E-04 -.248E-04
0.274E+02 -.672E+01 0.824E+02 -.300E+02 0.637E+01 -.873E+02 0.307E+01 0.787E+00 0.442E+01 0.626E-05 0.153E-05 0.148E-05
-.727E+01 -.713E+02 0.438E+02 0.696E+01 0.760E+02 -.479E+02 0.517E-01 -.430E+01 0.399E+01 0.833E-05 -.233E-04 -.223E-09
-.425E+02 -.437E+02 -.533E+02 0.458E+02 0.447E+02 0.584E+02 -.330E+01 -.380E+00 -.479E+01 0.310E-05 -.124E-04 -.907E-05
0.154E+02 0.750E+02 -.440E+02 -.152E+02 -.801E+02 0.466E+02 -.272E+00 0.502E+01 -.268E+01 0.117E-04 -.355E-05 -.139E-04
0.366E+02 -.186E+02 -.725E+02 -.379E+02 0.225E+02 0.762E+02 0.120E+01 -.424E+01 -.355E+01 0.150E-04 -.102E-05 -.149E-04
0.732E+02 0.327E+02 0.308E+02 -.772E+02 -.327E+02 -.346E+02 0.410E+01 -.248E+00 0.389E+01 0.161E-04 -.237E-05 -.606E-05
0.430E+01 0.208E-01 0.233E+00 -.430E+01 -.211E-01 -.234E+00 0.891E-03 0.603E-03 -.507E-05 -.129E-04 -.276E-07 0.375E-06
-.521E+02 -.215E+02 0.664E+02 0.536E+02 0.225E+02 -.706E+02 -.143E+01 -.188E+01 0.486E+01 0.411E-05 -.228E-06 -.743E-05
-.589E+02 -.378E+02 -.501E+02 0.606E+02 0.401E+02 0.536E+02 -.178E+01 -.281E+01 -.419E+01 0.849E-06 0.169E-05 -.351E-05
0.885E+02 -.183E+02 0.333E+01 -.943E+02 0.181E+02 -.360E+01 0.565E+01 0.375E+00 0.432E+00 0.255E-06 -.531E-05 -.440E-05
0.976E+01 -.510E+02 -.673E+02 -.845E+01 0.532E+02 0.719E+02 -.165E+01 -.211E+01 -.479E+01 0.116E-04 -.638E-06 0.608E-06
0.177E+02 -.639E+02 0.455E+02 -.159E+02 0.672E+02 -.493E+02 -.199E+01 -.335E+01 0.394E+01 0.161E-04 -.342E-05 -.823E-05
-.105E+03 0.257E+03 -.395E+02 0.133E+03 -.281E+03 0.378E+02 -.281E+02 0.242E+02 0.176E+01 0.657E-04 0.484E-05 -.864E-04
-.215E+03 0.233E+03 0.700E+00 0.221E+03 -.273E+03 0.669E+01 -.647E+01 0.406E+02 -.752E+01 -.256E-04 0.842E-05 -.699E-04
0.206E+03 0.528E+02 0.359E+02 -.219E+03 -.821E+02 -.359E+02 0.137E+02 0.292E+02 -.819E-01 0.109E-03 -.485E-04 -.455E-04
-----------------------------------------------------------------------------------------------
0.123E+02 -.676E+02 0.847E+01 -.284E-13 -.199E-12 -.639E-13 -.124E+02 0.676E+02 -.848E+01 0.471E-03 -.207E-03 -.379E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.32702 9.60684 10.18895 -0.262436 0.133260 0.036482
6.68068 11.29293 9.35782 1.098065 1.006011 0.366094
7.10763 12.56449 9.67267 -0.619073 -1.214812 -0.226884
4.69928 7.87377 11.40489 0.087991 -0.167935 0.130238
8.63102 10.43891 9.69393 0.245882 0.153643 -0.081571
4.14946 11.41420 10.34169 0.021633 -0.130057 0.032092
6.07358 11.13520 8.45055 0.397654 0.434833 -0.518483
7.08888 13.36116 8.94579 -0.253236 0.500992 -0.094709
7.71847 12.65005 10.56041 0.040643 0.603045 0.303910
4.75261 6.90585 11.91874 -0.036767 -0.071549 -0.020045
4.47824 8.68610 12.11277 -0.122226 -0.282086 0.147347
3.90398 7.89564 10.64217 0.128342 -0.247101 0.102757
24.63790 9.97803 9.70465 0.000733 0.000022 0.000105
8.94009 10.78803 8.67779 0.076093 -0.949319 0.616885
8.99464 11.03118 10.57351 -0.097528 -0.434772 -0.721621
3.05683 11.34872 10.26580 -0.129033 0.194232 0.161083
4.47599 11.83816 11.31214 -0.338809 0.138768 -0.193160
4.54164 12.07091 9.54224 -0.279446 -0.111208 0.158398
6.00025 8.10166 10.81947 -0.140302 0.294160 -0.003361
8.08266 9.21647 9.98791 -0.847011 0.341164 -0.125093
4.62567 10.07269 10.24708 1.028832 -0.191290 -0.070465
-----------------------------------------------------------------------------------
total drift: -0.021863 0.006042 -0.013161
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -108.5950939074 eV
energy without entropy= -108.6008918128 energy(sigma->0) = -108.59702654
d Force = 0.2633494E+00[ 0.914E-01, 0.435E+00] d Energy = 0.2660676E+00-0.272E-02
d Force = 0.2675548E+02[ 0.270E+02, 0.265E+02] d Ewald = 0.2674334E+02 0.121E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.266068 1 .order -0.263349 -0.435304 -0.091395
(g-gl).g = 0.918E+00 g.g = 0.932E+00 gl.gl = 0.163E+01
g(Force) = 0.932E+00 g(Stress)= 0.000E+00 ortho =-0.270E-02
gamma = 0.56436
trial = 0.46771
opt step = 0.58504 (harmonic = 0.59200) maximal distance =0.06224550
next E = -108.606601 (d E = -0.27757)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.7452557E-02 (-0.2066727E+00)
number of electron 54.0000015 magnetization 1.9999997
augmentation part 2.3866234 magnetization 0.0472969
free energy = -0.108602540527E+03 energy without entropy= -0.108608338432E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3738746E-02 (-0.5955274E-02)
number of electron 54.0000015 magnetization 1.9999997
augmentation part 2.3873326 magnetization 0.0475559
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8953
0.8953
free energy = -0.108606279273E+03 energy without entropy= -0.108612077179E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.6647060E-03 (-0.2271505E-03)
number of electron 54.0000015 magnetization 1.9999997
augmentation part 2.3868462 magnetization 0.0477897
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1381
0.8870 1.3892
free energy = -0.108605614567E+03 energy without entropy= -0.108611412473E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.1782276E-03 (-0.9565820E-04)
number of electron 54.0000015 magnetization 1.9999997
augmentation part 2.3866584 magnetization 0.0478768
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2118
2.0237 0.9719 0.6399
free energy = -0.108605436340E+03 energy without entropy= -0.108611234245E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.3665649E-03 (-0.1875652E-04)
number of electron 54.0000015 magnetization 1.9999997
augmentation part 2.3868982 magnetization 0.0478832
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1845
2.2373 0.9412 0.9412 0.6184
free energy = -0.108605802905E+03 energy without entropy= -0.108611600810E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 6) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2692096E-03 (-0.6631979E-05)
number of electron 54.0000015 magnetization 1.9999997
augmentation part 2.3869623 magnetization 0.0478827
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1766
2.3616 1.0976 1.0976 0.7130 0.6134
free energy = -0.108606072114E+03 energy without entropy= -0.108611870020E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 7) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2003236E-03 (-0.8087653E-06)
number of electron 54.0000015 magnetization 1.9999997
augmentation part 2.3869175 magnetization 0.0478711
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1955
2.3963 1.2555 1.2555 0.8329 0.8329 0.5999
free energy = -0.108606272438E+03 energy without entropy= -0.108612070343E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 8) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.2390467E-03 (-0.9479510E-06)
number of electron 54.0000015 magnetization 1.9999997
augmentation part 2.3868950 magnetization 0.0478646
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2269
2.5918 1.7425 1.1978 0.8913 0.8913 0.6243 0.6493
free energy = -0.108606511485E+03 energy without entropy= -0.108612309390E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 9) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1282588E-03 (-0.2943056E-06)
number of electron 54.0000015 magnetization 1.9999997
augmentation part 2.3869122 magnetization 0.0478662
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2123
2.6574 1.8247 1.1900 0.9060 0.9060 0.9307 0.6093 0.6743
free energy = -0.108606639743E+03 energy without entropy= -0.108612437649E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 10) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1233677E-03 (-0.1928992E-06)
number of electron 54.0000015 magnetization 1.9999997
augmentation part 2.3869204 magnetization 0.0478683
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3136
2.8351 2.3077 1.4008 1.4008 0.9043 0.9043 0.7905 0.6117 0.6673
free energy = -0.108606763111E+03 energy without entropy= -0.108612561016E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 11) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.1380229E-03 (-0.3352846E-06)
number of electron 54.0000015 magnetization 1.9999997
augmentation part 2.3869241 magnetization 0.0478703
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3550
3.3123 2.5467 1.5592 1.4091 0.9187 0.9187 0.8222 0.8020 0.6236 0.6375
free energy = -0.108606901134E+03 energy without entropy= -0.108612699039E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 12) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3747691E-04 (-0.9816659E-07)
number of electron 54.0000015 magnetization 1.9999997
augmentation part 2.3869271 magnetization 0.0478704
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3909
3.8796 2.5836 1.5311 1.5311 1.0332 1.0332 0.8795 0.8795 0.6129 0.6680
0.6680
free energy = -0.108606938611E+03 energy without entropy= -0.108612736516E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 13) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2773141E-04 (-0.8625539E-07)
number of electron 54.0000015 magnetization 1.9999997
augmentation part 2.3869245 magnetization 0.0478704
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4657
4.7555 2.6315 1.8463 1.3064 1.3064 0.9435 0.9435 1.0898 0.8244 0.6846
0.6175 0.6395
free energy = -0.108606966342E+03 energy without entropy= -0.108612764248E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 14) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1722313E-04 (-0.5096571E-07)
number of electron 54.0000015 magnetization 1.9999998
augmentation part 2.3869223 magnetization 0.0478713
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5073
5.4027 2.6773 2.0706 1.3554 1.3554 1.1125 1.1125 0.9155 0.9155 0.7534
0.6245 0.6245 0.6753
free energy = -0.108606983565E+03 energy without entropy= -0.108612781471E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 15) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.5977567E-05 (-0.2129115E-07)
number of electron 54.0000015 magnetization 1.9999998
augmentation part 2.3869223 magnetization 0.0478713
free energy = -0.108606989543E+03 energy without entropy= -0.108612787448E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.6496 2 -58.9615 3 -58.5981 4 -59.3775 5 -59.8024
6 -59.4505 7 -42.5197 8 -42.2132 9 -42.1745 10 -41.7027
11 -41.7057 12 -41.6037 13 -19.4058 14 -42.0375 15 -42.0110
16 -41.8113 17 -41.7958 18 -41.7515 19 -80.6227 20 -80.5985
21 -80.1667
E-fermi : -3.5305 XC(G=0): -0.2576 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6219 1.00000
2 -25.1378 1.00000
3 -24.5092 1.00000
4 -18.9115 1.00000
5 -16.8178 1.00000
6 -16.5644 1.00000
7 -15.7319 1.00000
8 -14.8430 1.00000
9 -12.8907 1.00000
10 -11.9536 1.00000
11 -11.6701 1.00000
12 -11.1458 1.00000
13 -11.0527 1.00000
14 -10.9186 1.00000
15 -10.5854 1.00000
16 -10.3649 1.00000
17 -10.2856 1.00000
18 -9.8236 1.00000
19 -9.6488 1.00000
20 -8.1036 1.00000
21 -7.5219 1.00000
22 -7.4794 1.00000
23 -7.4326 1.00000
24 -6.8305 1.00000
25 -6.6262 1.00000
26 -6.5469 1.00000
27 -6.1698 1.00000
28 -3.6989 1.00000
29 -2.2589 -0.00000
30 -1.7588 -0.00000
31 -1.0160 -0.00000
32 -0.4313 -0.00000
33 -0.2345 -0.00000
34 -0.0704 -0.00000
35 0.0429 -0.00000
36 0.0935 -0.00000
37 0.1913 -0.00000
38 0.2701 -0.00000
39 0.2993 -0.00000
40 0.3459 -0.00000
41 0.3621 -0.00000
42 0.4041 -0.00000
43 0.4103 -0.00000
44 0.4487 -0.00000
45 0.4647 -0.00000
46 0.5124 -0.00000
47 0.5480 -0.00000
48 0.5634 -0.00000
49 0.5938 -0.00000
50 0.6181 -0.00000
51 0.6578 -0.00000
52 0.6689 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5643 1.00000
2 -25.0714 1.00000
3 -24.4824 1.00000
4 -18.7596 1.00000
5 -16.7646 1.00000
6 -16.5493 1.00000
7 -15.3036 1.00000
8 -14.7033 1.00000
9 -12.8183 1.00000
10 -11.8587 1.00000
11 -11.5950 1.00000
12 -11.0788 1.00000
13 -10.9495 1.00000
14 -10.8895 1.00000
15 -10.5119 1.00000
16 -10.3220 1.00000
17 -10.2097 1.00000
18 -9.8038 1.00000
19 -9.5146 1.00000
20 -8.0291 1.00000
21 -7.4329 1.00000
22 -7.3992 1.00000
23 -6.6362 1.00000
24 -6.5460 1.00000
25 -6.4618 1.00000
26 -6.1404 1.00000
27 -2.4836 -0.00000
28 -1.9201 -0.00000
29 -1.5765 -0.00000
30 -0.6272 -0.00000
31 -0.3202 -0.00000
32 -0.1685 -0.00000
33 0.0062 -0.00000
34 0.1150 -0.00000
35 0.1769 -0.00000
36 0.2489 -0.00000
37 0.3053 -0.00000
38 0.3201 -0.00000
39 0.4360 -0.00000
40 0.4786 -0.00000
41 0.4882 -0.00000
42 0.5115 -0.00000
43 0.5292 -0.00000
44 0.5414 -0.00000
45 0.5548 -0.00000
46 0.5853 -0.00000
47 0.6198 -0.00000
48 0.6453 -0.00000
49 0.6707 -0.00000
50 0.6830 -0.00000
51 0.7201 -0.00000
52 0.7831 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.723 27.525 -0.007 -0.003 0.003 -0.014 -0.006 0.006
27.525 38.419 -0.010 -0.004 0.005 -0.019 -0.008 0.008
-0.007 -0.010 4.358 0.004 0.001 8.131 0.007 0.002
-0.003 -0.004 0.004 4.368 0.002 0.007 8.150 0.003
0.003 0.005 0.001 0.002 4.357 0.002 0.003 8.129
-0.014 -0.019 8.131 0.007 0.002 15.180 0.012 0.004
-0.006 -0.008 0.007 8.150 0.003 0.012 15.216 0.006
0.006 0.008 0.002 0.003 8.129 0.004 0.006 15.177
pseudopotential strength for first ion, spin component: 2
19.694 27.485 -0.007 0.000 -0.000 -0.014 0.001 -0.001
27.485 38.363 -0.010 0.000 -0.000 -0.019 0.001 -0.001
-0.007 -0.010 4.348 0.001 0.001 8.112 0.003 0.003
0.000 0.000 0.001 4.353 0.001 0.003 8.122 0.002
-0.000 -0.000 0.001 0.001 4.346 0.003 0.002 8.110
-0.014 -0.019 8.112 0.003 0.003 15.147 0.005 0.005
0.001 0.001 0.003 8.122 0.002 0.005 15.164 0.004
-0.001 -0.001 0.003 0.002 8.110 0.005 0.004 15.141
total augmentation occupancy for first ion, spin component: 1
8.861 -4.517 -1.216 0.492 -0.497 0.490 -0.184 0.169
-4.517 2.632 0.886 -0.319 0.332 -0.326 0.108 -0.095
-1.216 0.886 5.169 -1.484 -0.032 -1.576 0.515 0.030
0.492 -0.319 -1.484 2.139 -0.591 0.516 -0.546 0.201
-0.497 0.332 -0.032 -0.591 4.829 0.029 0.200 -1.529
0.490 -0.326 -1.576 0.516 0.029 0.510 -0.181 -0.012
-0.184 0.108 0.515 -0.546 0.200 -0.181 0.154 -0.072
0.169 -0.095 0.030 0.201 -1.529 -0.012 -0.072 0.510
total augmentation occupancy for first ion, spin component: 2
0.347 -0.325 -0.039 0.028 -0.067 0.008 0.008 -0.005
-0.325 0.355 0.042 -0.057 0.097 -0.007 -0.005 0.004
-0.039 0.042 0.037 0.000 0.002 -0.011 0.001 0.002
0.028 -0.057 0.000 0.065 -0.015 0.002 -0.009 -0.001
-0.067 0.097 0.002 -0.015 0.045 0.001 -0.002 -0.006
0.008 -0.007 -0.011 0.002 0.001 0.004 -0.001 -0.001
0.008 -0.005 0.001 -0.009 -0.002 -0.001 0.002 -0.000
-0.005 0.004 0.002 -0.001 -0.006 -0.001 -0.000 0.003
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1429.41722 2602.23379 513.01933 172.61059 -673.99776 -460.45127
Hartree 1970.87408 3042.97650 1447.14210 101.79263 -515.09436 -374.26669
E(xc) -213.79517 -213.39206 -214.69888 0.28310 -0.39589 0.00665
Local -3968.04111 -6198.56594 -2538.70119 -262.55956 1182.96611 832.92648
n-local -87.32891 -84.69609 -95.55620 1.37108 -3.73770 -3.71101
augment 13.55697 13.17688 16.04442 -0.30443 0.69347 0.85492
Kinetic 848.87575 834.86081 868.68311 -14.04593 8.71059 3.23732
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.4970358 -2.4619640 -3.1231687 -0.8525257 -0.8555194 -1.4036111
in kB -0.7339355 -0.3287086 -0.4169892 -0.1138248 -0.1142245 -0.1874028
external PRESSURE = -0.4932111 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.288E+02 0.339E+01 0.224E+02 0.281E+02 -.178E+01 -.216E+02 0.367E+00 -.111E+01 -.695E+00 0.679E-04 -.146E-03 0.201E-04
-.620E+01 -.515E+02 0.998E+02 0.858E+01 0.505E+02 -.967E+02 -.111E+01 0.222E+01 -.241E+01 -.662E-04 -.974E-04 -.793E-04
-.472E+02 -.215E+03 -.230E+01 0.468E+02 0.216E+03 0.233E+01 -.445E+00 -.238E+01 -.392E+00 0.572E-04 0.105E-03 0.326E-05
0.155E+03 0.145E+03 -.113E+03 -.162E+03 -.146E+03 0.116E+03 0.653E+01 0.105E+01 -.262E+01 0.141E-03 -.307E-04 -.887E-04
-.219E+03 -.882E+02 0.474E+02 0.222E+03 0.946E+02 -.491E+02 -.291E+01 -.653E+01 0.173E+01 0.112E-03 -.205E-03 -.351E-04
0.164E+03 -.176E+03 -.228E+02 -.166E+03 0.182E+03 0.229E+02 0.211E+01 -.617E+01 -.177E+00 0.300E-04 0.129E-04 0.896E-05
0.276E+02 -.703E+01 0.822E+02 -.304E+02 0.669E+01 -.874E+02 0.314E+01 0.768E+00 0.446E+01 -.906E-05 -.180E-04 -.346E-04
-.729E+01 -.710E+02 0.442E+02 0.698E+01 0.758E+02 -.483E+02 0.461E-01 -.429E+01 0.406E+01 0.294E-04 0.279E-05 -.192E-04
-.424E+02 -.434E+02 -.536E+02 0.458E+02 0.444E+02 0.588E+02 -.333E+01 -.358E+00 -.487E+01 0.229E-04 0.582E-05 0.412E-05
0.153E+02 0.748E+02 -.437E+02 -.151E+02 -.797E+02 0.462E+02 -.263E+00 0.497E+01 -.264E+01 0.132E-04 -.958E-05 -.351E-04
0.368E+02 -.185E+02 -.724E+02 -.381E+02 0.224E+02 0.761E+02 0.122E+01 -.423E+01 -.356E+01 0.260E-04 -.250E-04 -.433E-04
0.730E+02 0.329E+02 0.309E+02 -.770E+02 -.329E+02 -.346E+02 0.407E+01 -.240E+00 0.388E+01 0.286E-04 -.240E-04 0.441E-06
0.430E+01 0.209E-01 0.233E+00 -.430E+01 -.211E-01 -.234E+00 0.796E-03 0.588E-03 -.272E-04 -.144E-04 -.152E-05 -.235E-06
-.525E+02 -.210E+02 0.664E+02 0.541E+02 0.220E+02 -.709E+02 -.150E+01 -.185E+01 0.494E+01 0.619E-04 -.826E-05 -.746E-04
-.592E+02 -.375E+02 -.501E+02 0.609E+02 0.399E+02 0.537E+02 -.184E+01 -.280E+01 -.424E+01 0.506E-04 0.240E-05 0.209E-04
0.883E+02 -.182E+02 0.331E+01 -.939E+02 0.180E+02 -.357E+01 0.559E+01 0.372E+00 0.427E+00 0.657E-04 -.226E-04 -.529E-05
0.979E+01 -.511E+02 -.670E+02 -.848E+01 0.533E+02 0.716E+02 -.163E+01 -.213E+01 -.477E+01 0.112E-04 -.465E-04 -.563E-04
0.177E+02 -.637E+02 0.454E+02 -.160E+02 0.669E+02 -.491E+02 -.196E+01 -.334E+01 0.392E+01 0.184E-05 -.481E-04 0.265E-04
-.104E+03 0.257E+03 -.415E+02 0.132E+03 -.281E+03 0.404E+02 -.281E+02 0.240E+02 0.117E+01 -.661E-04 -.551E-04 0.113E-03
-.217E+03 0.230E+03 -.557E+00 0.224E+03 -.269E+03 0.821E+01 -.721E+01 0.399E+02 -.793E+01 0.837E-05 -.551E-03 0.162E-03
0.205E+03 0.517E+02 0.351E+02 -.217E+03 -.810E+02 -.347E+02 0.135E+02 0.292E+02 -.499E+00 -.880E-04 0.156E-03 0.107E-03
-----------------------------------------------------------------------------------------------
0.137E+02 -.671E+02 0.102E+02 0.284E-13 0.284E-13 -.711E-14 -.137E+02 0.671E+02 -.102E+02 0.484E-03 -.101E-02 -.538E-05
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.32902 9.59464 10.17309 -0.305123 0.502081 0.140829
6.68673 11.29272 9.35266 1.278713 1.216552 0.602133
7.10669 12.57697 9.67517 -0.786824 -1.681963 -0.363201
4.70050 7.87291 11.40697 0.055514 -0.273901 0.131817
8.63112 10.44227 9.69140 -0.060876 -0.154387 0.032980
4.14793 11.41428 10.34364 -0.057799 -0.121557 -0.023711
6.07773 11.14157 8.45128 0.354075 0.426510 -0.672286
7.08935 13.36569 8.94331 -0.256438 0.573827 -0.134234
7.71274 12.65829 10.56137 0.130875 0.624277 0.416210
4.75390 6.89968 11.92063 -0.024604 0.057582 -0.089155
4.47480 8.68307 12.11604 -0.104937 -0.279018 0.136680
3.90585 7.89322 10.64110 0.159531 -0.245196 0.148501
24.63789 9.97803 9.70464 0.000204 0.000134 0.000824
8.94881 10.77780 8.67873 0.105349 -0.917924 0.506694
9.00318 11.02462 10.57022 -0.106490 -0.379360 -0.671901
3.05153 11.34858 10.26762 -0.016736 0.197079 0.165303
4.47166 11.84415 11.31322 -0.322089 0.100428 -0.202393
4.53707 12.07372 9.54209 -0.279788 -0.158913 0.193469
6.00074 8.10658 10.82182 -0.205074 0.087496 0.060348
8.07608 9.21052 9.99559 -0.641336 0.591753 -0.275443
4.62317 10.07167 10.25038 1.083854 -0.165500 -0.103462
-----------------------------------------------------------------------------------
total drift: -0.010900 0.004630 -0.028926
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -108.6069895429 eV
energy without entropy= -108.6127874483 energy(sigma->0) = -108.60892218
d Force = 0.1199908E-01[ 0.107E-02, 0.229E-01] d Energy = 0.1189564E-01 0.103E-03
d Force = 0.6805673E+01[ 0.683E+01, 0.678E+01] d Ewald = 0.6805464E+01 0.208E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1116007E+00 (-0.2406776E+01)
number of electron 53.9999932 magnetization 1.9999998
augmentation part 2.3895884 magnetization 0.0472075
free energy = -0.108718584222E+03 energy without entropy= -0.108724382127E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.4254257E-01 (-0.6006167E-01)
number of electron 53.9999932 magnetization 1.9999998
augmentation part 2.3962360 magnetization 0.0470780
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9384
0.9384
free energy = -0.108761126791E+03 energy without entropy= -0.108766924696E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 3) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) : 0.5426191E-02 (-0.1943773E-02)
number of electron 53.9999931 magnetization 1.9999998
augmentation part 2.3938453 magnetization 0.0467330
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3236
0.9126 1.7346
free energy = -0.108755700600E+03 energy without entropy= -0.108761498505E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 4) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) : 0.1391686E-03 (-0.1109541E-02)
number of electron 53.9999932 magnetization 1.9999998
augmentation part 2.3922148 magnetization 0.0465509
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2689
2.1609 0.9652 0.6806
free energy = -0.108755561431E+03 energy without entropy= -0.108761359337E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 5) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.1981670E-02 (-0.1821643E-03)
number of electron 53.9999932 magnetization 1.9999998
augmentation part 2.3927617 magnetization 0.0466110
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1944
2.2540 0.9470 0.9470 0.6296
free energy = -0.108757543101E+03 energy without entropy= -0.108763341007E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 6) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.6120132E-03 (-0.4285247E-04)
number of electron 53.9999932 magnetization 1.9999998
augmentation part 2.3932753 magnetization 0.0466734
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2020
2.3424 1.1762 1.1762 0.6927 0.6228
free energy = -0.108758155115E+03 energy without entropy= -0.108763953020E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 7) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.3838645E-03 (-0.5904648E-05)
number of electron 53.9999932 magnetization 1.9999998
augmentation part 2.3931863 magnetization 0.0467059
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2098
2.3737 1.3103 1.3103 0.8295 0.8295 0.6057
free energy = -0.108758538979E+03 energy without entropy= -0.108764336884E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 8) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3791985E-03 (-0.4906831E-05)
number of electron 53.9999932 magnetization 1.9999998
augmentation part 2.3932102 magnetization 0.0467209
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2121
2.5022 1.6798 1.1863 0.9166 0.9166 0.6142 0.6693
free energy = -0.108758918178E+03 energy without entropy= -0.108764716083E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 9) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2102690E-03 (-0.7273225E-06)
number of electron 53.9999932 magnetization 1.9999998
augmentation part 2.3932092 magnetization 0.0467149
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2157
2.5604 1.6875 1.3901 0.9143 0.9143 0.9951 0.6317 0.6317
free energy = -0.108759128447E+03 energy without entropy= -0.108764926352E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 10) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.2238120E-03 (-0.5824412E-06)
number of electron 53.9999932 magnetization 1.9999998
augmentation part 2.3931965 magnetization 0.0467075
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2572
2.6190 2.1800 1.3329 1.3329 0.9054 0.9054 0.7893 0.6252 0.6252
free energy = -0.108759352259E+03 energy without entropy= -0.108765150164E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 11) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1947918E-03 (-0.4904044E-06)
number of electron 53.9999932 magnetization 1.9999998
augmentation part 2.3932060 magnetization 0.0467071
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3329
2.9779 2.4790 1.5583 1.5583 0.9263 0.9263 0.9228 0.7378 0.6210 0.6210
free energy = -0.108759547050E+03 energy without entropy= -0.108765344956E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 12) ---------------------------------------
eigenvalue-minimisations : 172
total energy-change (2. order) :-0.1904081E-03 (-0.6266397E-06)
number of electron 53.9999932 magnetization 1.9999998
augmentation part 2.3932161 magnetization 0.0467087
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4224
4.0527 2.5109 1.8154 1.3379 0.9540 0.9540 1.0450 1.0450 0.6926 0.6197
0.6197
free energy = -0.108759737458E+03 energy without entropy= -0.108765535364E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 13) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.8857086E-04 (-0.3949094E-06)
number of electron 53.9999932 magnetization 1.9999998
augmentation part 2.3932054 magnetization 0.0467094
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4625
4.7231 2.5340 2.0020 1.3703 1.3703 0.9297 0.9297 0.9709 0.7993 0.6857
0.6177 0.6177
free energy = -0.108759826029E+03 energy without entropy= -0.108765623935E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 14) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3479372E-04 (-0.1487771E-06)
number of electron 53.9999932 magnetization 1.9999998
augmentation part 2.3931962 magnetization 0.0467102
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5295
5.5382 2.5737 2.1277 1.5394 1.5394 1.0030 1.0030 0.9592 0.9592 0.7460
0.6556 0.6196 0.6196
free energy = -0.108759860823E+03 energy without entropy= -0.108765658728E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 15) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.3462579E-04 (-0.1134945E-06)
number of electron 53.9999932 magnetization 1.9999998
augmentation part 2.3931952 magnetization 0.0467111
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5752
6.2247 2.5791 2.4473 1.6705 1.4022 1.1869 1.1869 0.9294 0.9294 0.8784
0.7410 0.6335 0.6335 0.6106
free energy = -0.108759895449E+03 energy without entropy= -0.108765693354E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 16) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1730454E-04 (-0.4644799E-07)
number of electron 53.9999932 magnetization 1.9999998
augmentation part 2.3931996 magnetization 0.0467119
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6236
6.9322 2.9304 2.5066 1.8439 1.3106 1.3106 1.1033 1.1033 0.9427 0.9427
0.8627 0.6958 0.6091 0.6300 0.6300
free energy = -0.108759912753E+03 energy without entropy= -0.108765710659E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 17) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.9217562E-05 (-0.3293008E-07)
number of electron 53.9999932 magnetization 1.9999998
augmentation part 2.3931996 magnetization 0.0467119
free energy = -0.108759921971E+03 energy without entropy= -0.108765719876E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.5483 2 -58.8810 3 -58.5842 4 -59.3562 5 -59.8086
6 -59.4788 7 -42.2080 8 -41.9309 9 -41.9280 10 -41.6615
11 -41.6529 12 -41.5507 13 -18.8830 14 -42.2999 15 -42.2323
16 -41.7666 17 -41.8101 18 -41.7634 19 -80.5522 20 -80.5841
21 -80.1743
E-fermi : -3.6068 XC(G=0): -0.2625 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5937 1.00000
2 -25.0530 1.00000
3 -24.4250 1.00000
4 -19.0825 1.00000
5 -16.8446 1.00000
6 -16.5952 1.00000
7 -15.9291 1.00000
8 -14.5762 1.00000
9 -12.8478 1.00000
10 -11.9326 1.00000
11 -11.6599 1.00000
12 -11.2063 1.00000
13 -11.0769 1.00000
14 -10.8708 1.00000
15 -10.5945 1.00000
16 -10.3349 1.00000
17 -10.2737 1.00000
18 -9.8235 1.00000
19 -9.4850 1.00000
20 -7.9764 1.00000
21 -7.5343 1.00000
22 -7.5222 1.00000
23 -7.3120 1.00000
24 -7.0281 1.00000
25 -6.6666 1.00000
26 -6.5320 1.00000
27 -6.1057 1.00000
28 -3.7752 1.00000
29 -2.1718 -0.00000
30 -1.4935 -0.00000
31 -0.9117 -0.00000
32 -0.4093 -0.00000
33 -0.2327 -0.00000
34 -0.0727 -0.00000
35 0.0414 -0.00000
36 0.0854 -0.00000
37 0.1944 -0.00000
38 0.2706 -0.00000
39 0.3071 -0.00000
40 0.3485 -0.00000
41 0.3701 -0.00000
42 0.3986 -0.00000
43 0.4064 -0.00000
44 0.4475 -0.00000
45 0.4532 -0.00000
46 0.5162 -0.00000
47 0.5439 -0.00000
48 0.5629 -0.00000
49 0.5894 -0.00000
50 0.6219 -0.00000
51 0.6581 -0.00000
52 0.6794 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5439 1.00000
2 -24.9867 1.00000
3 -24.3918 1.00000
4 -18.9255 1.00000
5 -16.7797 1.00000
6 -16.5733 1.00000
7 -15.5101 1.00000
8 -14.4451 1.00000
9 -12.7820 1.00000
10 -11.8462 1.00000
11 -11.5609 1.00000
12 -11.1229 1.00000
13 -10.9809 1.00000
14 -10.8393 1.00000
15 -10.5182 1.00000
16 -10.2987 1.00000
17 -10.2123 1.00000
18 -9.8057 1.00000
19 -9.3461 1.00000
20 -7.9054 1.00000
21 -7.4710 1.00000
22 -7.2777 1.00000
23 -6.7350 1.00000
24 -6.6261 1.00000
25 -6.5216 1.00000
26 -6.0683 1.00000
27 -2.5686 -0.00000
28 -1.7677 -0.00000
29 -1.3315 -0.00000
30 -0.5715 -0.00000
31 -0.3061 -0.00000
32 -0.1675 -0.00000
33 -0.0004 -0.00000
34 0.1095 -0.00000
35 0.1708 -0.00000
36 0.2362 -0.00000
37 0.3073 -0.00000
38 0.3179 -0.00000
39 0.4303 -0.00000
40 0.4646 -0.00000
41 0.4772 -0.00000
42 0.5035 -0.00000
43 0.5238 -0.00000
44 0.5391 -0.00000
45 0.5475 -0.00000
46 0.5780 -0.00000
47 0.6122 -0.00000
48 0.6444 -0.00000
49 0.6620 -0.00000
50 0.6725 -0.00000
51 0.7132 -0.00000
52 0.7796 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.714 27.512 -0.008 -0.006 0.002 -0.014 -0.012 0.004
27.512 38.401 -0.011 -0.009 0.003 -0.020 -0.016 0.005
-0.008 -0.011 4.357 0.003 0.001 8.130 0.006 0.002
-0.006 -0.009 0.003 4.367 0.002 0.006 8.148 0.003
0.002 0.003 0.001 0.002 4.356 0.002 0.003 8.128
-0.014 -0.020 8.130 0.006 0.002 15.178 0.011 0.004
-0.012 -0.016 0.006 8.148 0.003 0.011 15.213 0.006
0.004 0.005 0.002 0.003 8.128 0.004 0.006 15.175
pseudopotential strength for first ion, spin component: 2
19.683 27.470 -0.008 -0.002 -0.001 -0.015 -0.003 -0.002
27.470 38.342 -0.011 -0.002 -0.002 -0.021 -0.004 -0.003
-0.008 -0.011 4.346 0.001 0.001 8.110 0.003 0.002
-0.002 -0.002 0.001 4.351 0.001 0.003 8.118 0.002
-0.001 -0.002 0.001 0.001 4.346 0.002 0.002 8.108
-0.015 -0.021 8.110 0.003 0.002 15.141 0.005 0.004
-0.003 -0.004 0.003 8.118 0.002 0.005 15.157 0.004
-0.002 -0.003 0.002 0.002 8.108 0.004 0.004 15.139
total augmentation occupancy for first ion, spin component: 1
9.225 -4.746 -1.411 0.776 -0.380 0.559 -0.288 0.124
-4.746 2.768 0.985 -0.492 0.261 -0.360 0.163 -0.070
-1.411 0.985 5.147 -1.490 -0.114 -1.579 0.523 0.057
0.776 -0.492 -1.490 2.236 -0.638 0.526 -0.578 0.220
-0.380 0.261 -0.114 -0.638 5.207 0.056 0.218 -1.673
0.559 -0.360 -1.579 0.526 0.056 0.514 -0.187 -0.022
-0.288 0.163 0.523 -0.578 0.218 -0.187 0.166 -0.079
0.124 -0.070 0.057 0.220 -1.673 -0.022 -0.079 0.563
total augmentation occupancy for first ion, spin component: 2
0.349 -0.323 -0.043 0.030 -0.068 0.007 0.011 -0.002
-0.323 0.355 0.051 -0.071 0.096 -0.006 -0.007 0.001
-0.043 0.051 0.040 -0.006 0.005 -0.012 0.000 0.003
0.030 -0.071 -0.006 0.079 -0.021 0.003 -0.010 0.000
-0.068 0.096 0.005 -0.021 0.046 0.001 -0.002 -0.008
0.007 -0.006 -0.012 0.003 0.001 0.004 -0.001 -0.001
0.011 -0.007 0.000 -0.010 -0.002 -0.001 0.002 -0.000
-0.002 0.001 0.003 0.000 -0.008 -0.001 -0.000 0.004
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1431.03265 2603.58502 514.97308 173.93161 -674.44825 -469.44639
Hartree 1968.01435 3047.88766 1450.76684 103.80212 -520.04264 -378.50735
E(xc) -213.91509 -213.47979 -214.78268 0.28683 -0.38841 0.00618
Local -3966.47763 -6204.54737 -2544.77113 -265.33814 1189.65949 845.24472
n-local -86.76793 -85.19499 -95.70886 1.30855 -3.76570 -3.76857
augment 13.55653 13.31427 16.01897 -0.33196 0.70997 0.87969
Kinetic 847.99083 836.38519 869.37796 -13.84742 8.69694 4.07491
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.6221451 -1.1058665 -3.1816670 -0.1883963 0.4213932 -1.5168070
in kB -0.7506395 -0.1476495 -0.4247996 -0.0251537 0.0562622 -0.2025162
external PRESSURE = -0.4410295 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.238E+02 0.314E+01 0.378E+02 0.236E+02 -.204E+01 -.360E+02 -.820E-01 0.134E+00 -.137E+01 -.106E-03 0.268E-04 0.701E-04
-.690E+01 -.439E+02 0.101E+03 0.822E+01 0.408E+02 -.984E+02 -.161E+01 0.164E+01 -.309E+01 -.700E-04 -.888E-04 0.516E-04
-.455E+02 -.224E+03 -.460E+01 0.456E+02 0.227E+03 0.503E+01 0.522E+00 -.112E+01 -.242E+00 0.918E-05 0.212E-04 0.445E-04
0.155E+03 0.147E+03 -.114E+03 -.161E+03 -.148E+03 0.117E+03 0.644E+01 0.114E+01 -.272E+01 -.139E-04 0.617E-04 0.597E-05
-.217E+03 -.826E+02 0.471E+02 0.219E+03 0.883E+02 -.485E+02 -.325E+01 -.677E+01 0.177E+01 0.391E-04 0.842E-04 0.265E-05
0.164E+03 -.170E+03 -.221E+02 -.166E+03 0.176E+03 0.222E+02 0.207E+01 -.604E+01 -.233E+00 0.389E-04 -.107E-03 0.353E-04
0.276E+02 -.744E+01 0.809E+02 -.297E+02 0.722E+01 -.851E+02 0.298E+01 0.691E+00 0.406E+01 -.178E-04 -.124E-04 -.241E-05
-.774E+01 -.704E+02 0.428E+02 0.746E+01 0.743E+02 -.460E+02 -.681E-01 -.402E+01 0.367E+01 0.829E-05 0.249E-05 -.202E-05
-.415E+02 -.448E+02 -.528E+02 0.444E+02 0.458E+02 0.573E+02 -.312E+01 -.572E+00 -.455E+01 0.135E-05 -.280E-05 0.672E-05
0.151E+02 0.748E+02 -.431E+02 -.149E+02 -.797E+02 0.456E+02 -.236E+00 0.496E+01 -.259E+01 -.939E-06 0.187E-04 -.160E-04
0.376E+02 -.181E+02 -.723E+02 -.389E+02 0.220E+02 0.759E+02 0.129E+01 -.418E+01 -.356E+01 0.445E-05 0.961E-05 -.163E-04
0.728E+02 0.331E+02 0.312E+02 -.766E+02 -.331E+02 -.348E+02 0.401E+01 -.220E+00 0.389E+01 0.170E-05 0.104E-04 0.118E-04
0.430E+01 0.211E-01 0.234E+00 -.430E+01 -.212E-01 -.235E+00 0.697E-03 0.631E-03 -.144E-04 0.192E-04 0.252E-05 0.143E-05
-.545E+02 -.190E+02 0.673E+02 0.566E+02 0.201E+02 -.729E+02 -.179E+01 -.173E+01 0.532E+01 0.120E-04 -.197E-05 -.528E-05
-.611E+02 -.372E+02 -.504E+02 0.632E+02 0.401E+02 0.548E+02 -.210E+01 -.289E+01 -.452E+01 -.146E-05 -.241E-05 0.280E-05
0.874E+02 -.180E+02 0.301E+01 -.926E+02 0.177E+02 -.326E+01 0.548E+01 0.291E+00 0.387E+00 0.233E-04 -.159E-04 0.946E-05
0.105E+02 -.515E+02 -.663E+02 -.911E+01 0.538E+02 0.709E+02 -.156E+01 -.227E+01 -.476E+01 0.891E-06 -.364E-04 -.179E-04
0.181E+02 -.633E+02 0.453E+02 -.164E+02 0.665E+02 -.491E+02 -.189E+01 -.339E+01 0.393E+01 -.274E-05 -.342E-04 0.222E-04
-.102E+03 0.256E+03 -.464E+02 0.130E+03 -.280E+03 0.465E+02 -.281E+02 0.229E+02 0.151E+00 -.763E-04 -.696E-04 0.112E-03
-.221E+03 0.226E+03 -.290E+01 0.229E+03 -.263E+03 0.111E+02 -.822E+01 0.385E+02 -.882E+01 0.188E-03 0.148E-03 0.167E-04
0.205E+03 0.450E+02 0.337E+02 -.217E+03 -.732E+02 -.323E+02 0.132E+02 0.286E+02 -.161E+01 -.148E-03 0.134E-03 0.952E-04
-----------------------------------------------------------------------------------------------
0.161E+02 -.657E+02 0.149E+02 0.284E-13 0.114E-12 0.142E-13 -.161E+02 0.658E+02 -.149E+02 -.915E-04 0.148E-03 0.428E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.32690 9.57543 10.13601 -0.271063 1.229899 0.412196
6.73246 11.32100 9.35380 -0.291009 -1.437534 -0.548242
7.08564 12.56893 9.67292 0.599937 1.412283 0.190962
4.70493 7.86423 11.41537 -0.044355 -0.212844 0.013921
8.62994 10.44718 9.68574 -0.819190 -1.071742 0.344513
4.14264 11.41160 10.34807 -0.140809 -0.268564 -0.134584
6.09671 11.16790 8.43720 0.837867 0.472109 -0.136708
7.08447 13.39084 8.93381 -0.347581 -0.123769 0.443110
7.70125 12.69409 10.57365 -0.254538 0.478243 -0.068644
4.75662 6.88534 11.92334 0.039846 0.126615 -0.126712
4.46354 8.66875 12.12761 -0.066157 -0.284502 0.112692
3.91439 7.88123 10.64189 0.160997 -0.246097 0.222273
24.63788 9.97803 9.70463 0.000072 -0.000420 0.001086
8.97355 10.72997 8.69312 0.282330 -0.684835 -0.191768
9.02242 10.99893 10.54593 0.048153 -0.009854 -0.132321
3.03763 11.35292 10.27618 0.242917 0.041708 0.141938
4.45300 11.86179 11.31119 -0.219507 -0.025651 -0.138744
4.51881 12.07712 9.54630 -0.208735 -0.212560 0.143285
5.99714 8.12118 10.82923 -0.218050 -0.377758 0.193213
8.04410 9.20939 10.00864 0.020463 0.821943 -0.584173
4.64248 10.06514 10.25635 0.648413 0.373331 -0.157290
-----------------------------------------------------------------------------------
total drift: -0.008365 0.018438 -0.032961
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -108.7599219709 eV
energy without entropy= -108.7657198763 energy(sigma->0) = -108.76185461
d Force = 0.1515653E+00[-0.249E-01, 0.328E+00] d Energy = 0.1529324E+00-0.137E-02
d Force =-0.4914441E+01[-0.479E+01,-0.504E+01] d Ewald =-0.4920525E+01 0.608E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.152932 1 .order -0.151565 -0.328012 0.024882
(g-gl).g = 0.567E+00 g.g = 0.662E+00 gl.gl = 0.932E+00
g(Force) = 0.662E+00 g(Stress)= 0.000E+00 ortho = 0.912E-02
gamma = 0.60871
trial = 0.49117
opt step = 0.45727 (harmonic = 0.45654) maximal distance =0.04256946
next E = -108.760780 (d E = -0.15379)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 1) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.6936300E-03 (-0.1148971E-01)
number of electron 53.9999932 magnetization 1.9999998
augmentation part 2.3929203 magnetization 0.0467816
free energy = -0.108760606383E+03 energy without entropy= -0.108766404289E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 2) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1518014E-03 (-0.2724241E-03)
number of electron 53.9999932 magnetization 1.9999998
augmentation part 2.3927753 magnetization 0.0467881
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9608
0.9608
free energy = -0.108760758185E+03 energy without entropy= -0.108766556090E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 3) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) : 0.2106662E-04 (-0.1090071E-04)
number of electron 53.9999932 magnetization 1.9999998
augmentation part 2.3927682 magnetization 0.0468086
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3125
0.9097 1.7152
free energy = -0.108760737118E+03 energy without entropy= -0.108766535023E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.8072711E-05 (-0.4638328E-05)
number of electron 53.9999932 magnetization 1.9999998
augmentation part 2.3927682 magnetization 0.0468086
free energy = -0.108760729045E+03 energy without entropy= -0.108766526951E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.5547 2 -58.8861 3 -58.5842 4 -59.3562 5 -59.8070
6 -59.4749 7 -42.2274 8 -41.9483 9 -41.9439 10 -41.6628
11 -41.6552 12 -41.5532 13 -20.8794 14 -42.2813 15 -42.2160
16 -41.7689 17 -41.8084 18 -41.7618 19 -80.5550 20 -80.5855
21 -80.1742
E-fermi : -3.6013 XC(G=0): -0.2531 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5946 1.00000
2 -25.0583 1.00000
3 -24.4302 1.00000
4 -19.0693 1.00000
5 -16.8413 1.00000
6 -16.5922 1.00000
7 -15.9156 1.00000
8 -14.5940 1.00000
9 -12.8497 1.00000
10 -11.9331 1.00000
11 -11.6595 1.00000
12 -11.2017 1.00000
13 -11.0750 1.00000
14 -10.8733 1.00000
15 -10.5933 1.00000
16 -10.3355 1.00000
17 -10.2745 1.00000
18 -9.8228 1.00000
19 -9.4964 1.00000
20 -7.9832 1.00000
21 -7.5291 1.00000
22 -7.5222 1.00000
23 -7.3183 1.00000
24 -7.0147 1.00000
25 -6.6630 1.00000
26 -6.5326 1.00000
27 -6.1116 1.00000
28 -3.7696 1.00000
29 -2.1725 -0.00000
30 -1.5116 -0.00000
31 -0.9210 -0.00000
32 -0.4005 -0.00000
33 -0.2263 -0.00000
34 -0.0623 -0.00000
35 0.0459 -0.00000
36 0.0934 -0.00000
37 0.2111 -0.00000
38 0.2722 -0.00000
39 0.3147 -0.00000
40 0.3458 -0.00000
41 0.3705 -0.00000
42 0.4060 -0.00000
43 0.4112 -0.00000
44 0.4697 -0.00000
45 0.4812 -0.00000
46 0.5308 -0.00000
47 0.5592 -0.00000
48 0.5721 -0.00000
49 0.6028 -0.00000
50 0.6426 -0.00000
51 0.6643 -0.00000
52 0.6884 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5443 1.00000
2 -24.9919 1.00000
3 -24.3974 1.00000
4 -18.9126 1.00000
5 -16.7773 1.00000
6 -16.5709 1.00000
7 -15.4950 1.00000
8 -14.4629 1.00000
9 -12.7834 1.00000
10 -11.8461 1.00000
11 -11.5621 1.00000
12 -11.1193 1.00000
13 -10.9787 1.00000
14 -10.8418 1.00000
15 -10.5170 1.00000
16 -10.2993 1.00000
17 -10.2121 1.00000
18 -9.8049 1.00000
19 -9.3574 1.00000
20 -7.9122 1.00000
21 -7.4664 1.00000
22 -7.2855 1.00000
23 -6.7232 1.00000
24 -6.6189 1.00000
25 -6.5222 1.00000
26 -6.0749 1.00000
27 -2.5611 -0.00000
28 -1.7748 -0.00000
29 -1.3481 -0.00000
30 -0.5731 -0.00000
31 -0.3028 -0.00000
32 -0.1521 -0.00000
33 0.0008 -0.00000
34 0.1135 -0.00000
35 0.1871 -0.00000
36 0.2439 -0.00000
37 0.3035 -0.00000
38 0.3285 -0.00000
39 0.4540 -0.00000
40 0.4682 -0.00000
41 0.4760 -0.00000
42 0.5075 -0.00000
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44 0.5415 -0.00000
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46 0.5712 -0.00000
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48 0.6649 -0.00000
49 0.6724 -0.00000
50 0.6966 -0.00000
51 0.7102 -0.00000
52 0.7823 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.714 27.513 -0.008 -0.006 0.002 -0.014 -0.011 0.004
27.513 38.402 -0.011 -0.009 0.003 -0.020 -0.016 0.005
-0.008 -0.011 4.357 0.003 0.001 8.130 0.006 0.002
-0.006 -0.009 0.003 4.367 0.002 0.006 8.149 0.003
0.002 0.003 0.001 0.002 4.356 0.002 0.003 8.128
-0.014 -0.020 8.130 0.006 0.002 15.178 0.011 0.004
-0.011 -0.016 0.006 8.149 0.003 0.011 15.213 0.006
0.004 0.005 0.002 0.003 8.128 0.004 0.006 15.175
pseudopotential strength for first ion, spin component: 2
19.684 27.471 -0.008 -0.001 -0.001 -0.015 -0.003 -0.002
27.471 38.344 -0.011 -0.002 -0.002 -0.021 -0.004 -0.003
-0.008 -0.011 4.346 0.001 0.001 8.110 0.003 0.002
-0.001 -0.002 0.001 4.351 0.001 0.003 8.119 0.002
-0.001 -0.002 0.001 0.001 4.346 0.002 0.002 8.109
-0.015 -0.021 8.110 0.003 0.002 15.142 0.005 0.004
-0.003 -0.004 0.003 8.119 0.002 0.005 15.158 0.004
-0.002 -0.003 0.002 0.002 8.109 0.004 0.004 15.139
total augmentation occupancy for first ion, spin component: 1
9.201 -4.731 -1.399 0.757 -0.388 0.555 -0.281 0.128
-4.731 2.759 0.979 -0.481 0.267 -0.358 0.159 -0.072
-1.399 0.979 5.150 -1.489 -0.109 -1.579 0.523 0.055
0.757 -0.481 -1.489 2.229 -0.635 0.526 -0.576 0.218
-0.388 0.267 -0.109 -0.635 5.182 0.054 0.217 -1.663
0.555 -0.358 -1.579 0.526 0.054 0.514 -0.187 -0.021
-0.281 0.159 0.523 -0.576 0.217 -0.187 0.165 -0.079
0.128 -0.072 0.055 0.218 -1.663 -0.021 -0.079 0.560
total augmentation occupancy for first ion, spin component: 2
0.348 -0.323 -0.043 0.030 -0.068 0.007 0.011 -0.002
-0.323 0.354 0.051 -0.070 0.096 -0.006 -0.007 0.001
-0.043 0.051 0.040 -0.006 0.005 -0.012 0.000 0.003
0.030 -0.070 -0.006 0.078 -0.020 0.003 -0.010 -0.000
-0.068 0.096 0.005 -0.020 0.046 0.001 -0.002 -0.008
0.007 -0.006 -0.012 0.003 0.001 0.004 -0.001 -0.001
0.011 -0.007 0.000 -0.010 -0.002 -0.001 0.002 -0.000
-0.002 0.001 0.003 -0.000 -0.008 -0.001 -0.000 0.004
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1430.94663 2603.50997 514.80274 173.90030 -674.44645 -468.83436
Hartree 1968.24649 3047.56587 1450.49868 103.66908 -519.71114 -378.21746
E(xc) -213.90665 -213.47389 -214.77682 0.28660 -0.38902 0.00630
Local -3966.64753 -6204.18555 -2544.29485 -265.20407 1189.23285 844.40521
n-local -86.81265 -85.15965 -95.70672 1.31461 -3.76362 -3.76365
augment 13.55790 13.30586 16.02260 -0.33013 0.70899 0.87799
Kinetic 848.05748 836.26592 869.32749 -13.86820 8.69865 4.01882
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.6141840 -1.2273255 -3.1827350 -0.2318032 0.3302619 -1.5071450
in kB -0.7495765 -0.1638661 -0.4249422 -0.0309492 0.0440948 -0.2012261
external PRESSURE = -0.4461283 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.242E+02 0.315E+01 0.367E+02 0.239E+02 -.201E+01 -.350E+02 -.462E-01 0.512E-01 -.132E+01 -.194E-02 -.853E-03 0.247E-02
-.681E+01 -.445E+02 0.101E+03 0.821E+01 0.415E+02 -.983E+02 -.158E+01 0.169E+01 -.304E+01 -.285E-02 0.833E-05 0.392E-03
-.457E+02 -.223E+03 -.443E+01 0.457E+02 0.226E+03 0.483E+01 0.455E+00 -.121E+01 -.255E+00 -.565E-03 0.280E-02 0.699E-03
0.155E+03 0.147E+03 -.114E+03 -.161E+03 -.148E+03 0.117E+03 0.645E+01 0.114E+01 -.272E+01 0.350E-02 -.696E-03 0.570E-03
-.217E+03 -.830E+02 0.471E+02 0.220E+03 0.887E+02 -.485E+02 -.322E+01 -.675E+01 0.177E+01 -.190E-02 0.185E-02 0.832E-03
0.164E+03 -.171E+03 -.222E+02 -.166E+03 0.176E+03 0.223E+02 0.207E+01 -.605E+01 -.229E+00 0.844E-03 0.107E-02 0.480E-04
0.276E+02 -.741E+01 0.809E+02 -.298E+02 0.718E+01 -.852E+02 0.299E+01 0.696E+00 0.409E+01 -.485E-03 0.227E-03 -.535E-03
-.771E+01 -.704E+02 0.429E+02 0.743E+01 0.744E+02 -.462E+02 -.608E-01 -.404E+01 0.369E+01 -.170E-03 0.704E-03 -.956E-04
-.416E+02 -.447E+02 -.529E+02 0.445E+02 0.457E+02 0.574E+02 -.314E+01 -.558E+00 -.458E+01 -.264E-03 0.861E-03 0.511E-03
0.152E+02 0.748E+02 -.432E+02 -.149E+02 -.797E+02 0.456E+02 -.238E+00 0.496E+01 -.259E+01 0.437E-03 0.585E-03 -.204E-03
0.375E+02 -.182E+02 -.723E+02 -.389E+02 0.221E+02 0.759E+02 0.129E+01 -.418E+01 -.356E+01 0.473E-03 -.602E-03 0.170E-03
0.728E+02 0.331E+02 0.311E+02 -.767E+02 -.331E+02 -.348E+02 0.401E+01 -.222E+00 0.389E+01 0.695E-03 -.413E-03 0.611E-03
0.430E+01 0.211E-01 0.234E+00 -.430E+01 -.212E-01 -.234E+00 0.704E-03 0.632E-03 -.127E-04 0.304E-04 -.421E-05 0.313E-05
-.544E+02 -.192E+02 0.673E+02 0.564E+02 0.202E+02 -.727E+02 -.177E+01 -.174E+01 0.529E+01 -.295E-03 -.115E-03 -.414E-03
-.609E+02 -.372E+02 -.504E+02 0.631E+02 0.401E+02 0.547E+02 -.209E+01 -.288E+01 -.450E+01 -.430E-03 0.402E-03 0.778E-03
0.874E+02 -.180E+02 0.303E+01 -.927E+02 0.177E+02 -.328E+01 0.548E+01 0.296E+00 0.390E+00 0.758E-03 -.101E-03 0.139E-03
0.104E+02 -.515E+02 -.663E+02 -.907E+01 0.537E+02 0.709E+02 -.156E+01 -.226E+01 -.476E+01 -.451E-04 -.397E-03 -.493E-03
0.180E+02 -.634E+02 0.453E+02 -.164E+02 0.665E+02 -.491E+02 -.189E+01 -.338E+01 0.393E+01 -.111E-03 -.623E-03 0.347E-03
-.102E+03 0.256E+03 -.461E+02 0.130E+03 -.280E+03 0.460E+02 -.281E+02 0.230E+02 0.221E+00 -.400E-02 -.257E-02 0.689E-02
-.221E+03 0.226E+03 -.274E+01 0.229E+03 -.264E+03 0.109E+02 -.816E+01 0.386E+02 -.876E+01 -.440E-02 -.655E-03 0.382E-02
0.205E+03 0.454E+02 0.338E+02 -.217E+03 -.738E+02 -.324E+02 0.132E+02 0.287E+02 -.153E+01 0.515E-03 0.530E-02 0.184E-02
-----------------------------------------------------------------------------------------------
0.159E+02 -.658E+02 0.145E+02 0.568E-13 0.426E-13 0.711E-14 -.159E+02 0.659E+02 -.146E+02 -.102E-01 0.677E-02 0.184E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.32705 9.57676 10.13857 -0.270053 1.182142 0.393639
6.72930 11.31905 9.35372 -0.185524 -1.232015 -0.464784
7.08710 12.56948 9.67308 0.502823 1.175897 0.143162
4.70463 7.86483 11.41479 -0.037000 -0.217250 0.022345
8.63002 10.44684 9.68613 -0.760211 -1.011056 0.325342
4.14301 11.41178 10.34776 -0.134718 -0.259647 -0.126752
6.09540 11.16609 8.43817 0.806848 0.470317 -0.169943
7.08481 13.38910 8.93447 -0.340167 -0.079466 0.406743
7.70204 12.69162 10.57280 -0.229488 0.489357 -0.036919
4.75643 6.88633 11.92316 0.035409 0.121502 -0.124342
4.46432 8.66974 12.12681 -0.068922 -0.284038 0.114406
3.91380 7.88206 10.64183 0.160850 -0.246217 0.216792
24.63788 9.97803 9.70463 0.000141 -0.000490 0.000823
8.97184 10.73327 8.69213 0.268791 -0.699459 -0.142564
9.02110 11.00070 10.54760 0.035864 -0.036025 -0.172361
3.03859 11.35262 10.27559 0.225174 0.052014 0.143364
4.45429 11.86057 11.31133 -0.226562 -0.016899 -0.142803
4.52007 12.07688 9.54601 -0.213616 -0.208816 0.146380
5.99738 8.12018 10.82872 -0.216731 -0.342242 0.183536
8.04631 9.20947 10.00774 -0.034663 0.807506 -0.562848
4.64115 10.06559 10.25594 0.681754 0.334886 -0.153218
-----------------------------------------------------------------------------------
total drift: -0.009744 0.019933 -0.027439
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -108.7607290454 eV
energy without entropy= -108.7665269508 energy(sigma->0) = -108.76266168
d Force = 0.8434949E-03[-0.302E-04, 0.172E-02] d Energy = 0.8070745E-03 0.364E-04
d Force = 0.3313283E+00[ 0.332E+00, 0.331E+00] d Ewald = 0.3313306E+00-0.228E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1540580E+00 (-0.2229698E+01)
number of electron 53.9999961 magnetization 1.9999998
augmentation part 2.4048574 magnetization 0.0472833
free energy = -0.108914795139E+03 energy without entropy= -0.108920593045E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3908070E-01 (-0.5592620E-01)
number of electron 53.9999961 magnetization 1.9999998
augmentation part 2.4104726 magnetization 0.0473295
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9079
0.9079
free energy = -0.108953875844E+03 energy without entropy= -0.108959673749E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.1710199E-02 (-0.2041164E-02)
number of electron 53.9999961 magnetization 1.9999998
augmentation part 2.4077369 magnetization 0.0469930
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2299
0.9089 1.5509
free energy = -0.108952165644E+03 energy without entropy= -0.108957963550E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.1504218E-02 (-0.8804227E-03)
number of electron 53.9999961 magnetization 1.9999997
augmentation part 2.4081244 magnetization 0.0468574
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2243
1.9853 1.0106 0.6771
free energy = -0.108950661427E+03 energy without entropy= -0.108956459332E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 5) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.3707115E-02 (-0.2182528E-03)
number of electron 53.9999961 magnetization 1.9999997
augmentation part 2.4081991 magnetization 0.0468068
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2002
2.1884 0.9794 0.9794 0.6538
free energy = -0.108954368542E+03 energy without entropy= -0.108960166447E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 6) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1538749E-02 (-0.3479784E-04)
number of electron 53.9999961 magnetization 1.9999997
augmentation part 2.4079442 magnetization 0.0468254
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1748
2.3450 1.0840 1.0840 0.7341 0.6269
free energy = -0.108955907291E+03 energy without entropy= -0.108961705197E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 7) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.8996073E-03 (-0.5459615E-05)
number of electron 53.9999961 magnetization 1.9999997
augmentation part 2.4079270 magnetization 0.0468415
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2084
2.4010 1.3030 1.3030 0.8209 0.8209 0.6017
free energy = -0.108956806899E+03 energy without entropy= -0.108962604804E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 8) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.9953146E-03 (-0.3916326E-05)
number of electron 53.9999961 magnetization 1.9999997
augmentation part 2.4080117 magnetization 0.0468485
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2217
2.5395 1.7856 1.1447 0.8986 0.8986 0.6151 0.6696
free energy = -0.108957802213E+03 energy without entropy= -0.108963600119E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 9) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.4101326E-03 (-0.1116644E-05)
number of electron 53.9999961 magnetization 1.9999997
augmentation part 2.4080274 magnetization 0.0468503
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2208
2.6005 1.8602 1.1044 1.1044 0.9035 0.9035 0.6791 0.6106
free energy = -0.108958212346E+03 energy without entropy= -0.108964010251E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 10) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.4645427E-03 (-0.7277336E-06)
number of electron 53.9999961 magnetization 1.9999997
augmentation part 2.4080091 magnetization 0.0468480
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2827
2.6669 2.3094 1.3626 1.3626 0.8972 0.8972 0.7557 0.6814 0.6116
free energy = -0.108958676889E+03 energy without entropy= -0.108964474794E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 11) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3625785E-03 (-0.6340600E-06)
number of electron 53.9999961 magnetization 1.9999997
augmentation part 2.4080022 magnetization 0.0468449
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3275
2.9199 2.5208 1.4969 1.4969 0.9238 0.9238 0.9593 0.7643 0.6183 0.6510
free energy = -0.108959039467E+03 energy without entropy= -0.108964837372E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 12) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2702066E-03 (-0.5957643E-06)
number of electron 53.9999961 magnetization 1.9999997
augmentation part 2.4080060 magnetization 0.0468461
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4050
3.7717 2.5632 1.7783 1.3046 1.3046 0.9001 0.9001 0.9475 0.7270 0.6245
0.6336
free energy = -0.108959309674E+03 energy without entropy= -0.108965107579E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 13) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1850774E-03 (-0.4487240E-06)
number of electron 53.9999961 magnetization 1.9999997
augmentation part 2.4080085 magnetization 0.0468463
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4546
4.5694 2.5825 1.9632 1.3660 1.3660 0.9257 0.9257 0.8971 0.8971 0.7111
0.6259 0.6259
free energy = -0.108959494751E+03 energy without entropy= -0.108965292657E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 14) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.9742106E-04 (-0.2302837E-06)
number of electron 53.9999961 magnetization 1.9999997
augmentation part 2.4080040 magnetization 0.0468454
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5406
5.6136 2.5992 2.0739 1.5445 1.5445 1.0544 1.0544 0.9155 0.9155 0.7805
0.6861 0.6230 0.6230
free energy = -0.108959592172E+03 energy without entropy= -0.108965390078E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 15) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.6640644E-04 (-0.1534561E-06)
number of electron 53.9999961 magnetization 1.9999997
augmentation part 2.4080020 magnetization 0.0468461
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5832
6.4167 2.6265 2.2931 1.6713 1.4800 1.0824 1.0824 0.9406 0.9406 0.9339
0.7824 0.6688 0.6234 0.6234
free energy = -0.108959658579E+03 energy without entropy= -0.108965456484E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 16) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.4317343E-04 (-0.8085424E-07)
number of electron 53.9999961 magnetization 1.9999997
augmentation part 2.4080038 magnetization 0.0468465
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6159
7.0238 2.7185 2.4321 1.9114 1.2101 1.2101 1.2149 1.2149 0.9143 0.9143
0.8105 0.7638 0.6549 0.6225 0.6225
free energy = -0.108959701752E+03 energy without entropy= -0.108965499657E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 17) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2653602E-04 (-0.4231249E-07)
number of electron 53.9999961 magnetization 1.9999997
augmentation part 2.4080050 magnetization 0.0468463
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6751
7.5217 3.2446 2.5647 2.0458 1.4626 1.4626 1.1309 1.1309 0.9289 0.9289
0.8831 0.8831 0.7165 0.6569 0.6201 0.6201
free energy = -0.108959728288E+03 energy without entropy= -0.108965526193E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 18) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2133405E-04 (-0.3044422E-07)
number of electron 53.9999961 magnetization 1.9999997
augmentation part 2.4080042 magnetization 0.0468459
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7026
7.9382 3.8954 2.5711 1.9269 1.5477 1.5477 1.1863 1.1863 0.9165 0.9165
0.9591 0.8815 0.8815 0.6967 0.6528 0.6197 0.6197
free energy = -0.108959749622E+03 energy without entropy= -0.108965547528E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 19) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.8058988E-05 (-0.1185427E-07)
number of electron 53.9999961 magnetization 1.9999997
augmentation part 2.4080042 magnetization 0.0468459
free energy = -0.108959757681E+03 energy without entropy= -0.108965555587E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.5147 2 -58.8315 3 -58.5435 4 -59.2871 5 -59.8770
6 -59.5373 7 -42.1896 8 -41.9105 9 -41.8507 10 -41.6762
11 -41.5856 12 -41.5373 13 -19.0383 14 -42.2091 15 -42.2787
16 -41.8516 17 -41.8354 18 -41.8290 19 -80.4237 20 -80.6763
21 -80.2897
E-fermi : -3.6021 XC(G=0): -0.2588 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.7870 1.00000
2 -25.1978 1.00000
3 -24.4700 1.00000
4 -18.9530 1.00000
5 -16.8835 1.00000
6 -16.6684 1.00000
7 -15.9282 1.00000
8 -14.5930 1.00000
9 -12.8850 1.00000
10 -12.0521 1.00000
11 -11.6735 1.00000
12 -11.2477 1.00000
13 -11.1278 1.00000
14 -10.8710 1.00000
15 -10.5667 1.00000
16 -10.3783 1.00000
17 -10.2960 1.00000
18 -9.8994 1.00000
19 -9.4802 1.00000
20 -7.9640 1.00000
21 -7.5248 1.00000
22 -7.4856 1.00000
23 -7.2451 1.00000
24 -6.9912 1.00000
25 -6.7617 1.00000
26 -6.4768 1.00000
27 -6.1729 1.00000
28 -3.7704 1.00000
29 -2.1773 -0.00000
30 -1.3901 -0.00000
31 -0.8538 -0.00000
32 -0.3919 -0.00000
33 -0.2246 -0.00000
34 -0.0622 -0.00000
35 0.0415 -0.00000
36 0.0913 -0.00000
37 0.1953 -0.00000
38 0.2702 -0.00000
39 0.3132 -0.00000
40 0.3459 -0.00000
41 0.3706 -0.00000
42 0.3932 -0.00000
43 0.4054 -0.00000
44 0.4453 -0.00000
45 0.4565 -0.00000
46 0.5147 -0.00000
47 0.5514 -0.00000
48 0.5654 -0.00000
49 0.6037 -0.00000
50 0.6182 -0.00000
51 0.6587 -0.00000
52 0.6820 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.7131 1.00000
2 -25.1535 1.00000
3 -24.4382 1.00000
4 -18.7789 1.00000
5 -16.8327 1.00000
6 -16.6230 1.00000
7 -15.5683 1.00000
8 -14.4335 1.00000
9 -12.8167 1.00000
10 -11.9633 1.00000
11 -11.5716 1.00000
12 -11.1520 1.00000
13 -11.0394 1.00000
14 -10.8390 1.00000
15 -10.4861 1.00000
16 -10.3219 1.00000
17 -10.2651 1.00000
18 -9.8833 1.00000
19 -9.3439 1.00000
20 -7.8972 1.00000
21 -7.4163 1.00000
22 -7.2230 1.00000
23 -6.7533 1.00000
24 -6.6230 1.00000
25 -6.4677 1.00000
26 -6.1345 1.00000
27 -2.6181 -0.00000
28 -1.7407 -0.00000
29 -1.2483 -0.00000
30 -0.5322 -0.00000
31 -0.2820 -0.00000
32 -0.1584 -0.00000
33 0.0095 -0.00000
34 0.1171 -0.00000
35 0.1843 -0.00000
36 0.2505 -0.00000
37 0.3113 -0.00000
38 0.3307 -0.00000
39 0.4300 -0.00000
40 0.4728 -0.00000
41 0.4855 -0.00000
42 0.5095 -0.00000
43 0.5345 -0.00000
44 0.5464 -0.00000
45 0.5536 -0.00000
46 0.5859 -0.00000
47 0.6222 -0.00000
48 0.6492 -0.00000
49 0.6804 -0.00000
50 0.6874 -0.00000
51 0.7279 -0.00000
52 0.7806 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.711 27.509 -0.008 -0.007 0.003 -0.015 -0.014 0.005
27.509 38.396 -0.011 -0.010 0.004 -0.021 -0.019 0.007
-0.008 -0.011 4.357 0.004 0.001 8.129 0.007 0.002
-0.007 -0.010 0.004 4.367 0.002 0.007 8.148 0.003
0.003 0.004 0.001 0.002 4.357 0.002 0.003 8.130
-0.015 -0.021 8.129 0.007 0.002 15.177 0.012 0.003
-0.014 -0.019 0.007 8.148 0.003 0.012 15.212 0.006
0.005 0.007 0.002 0.003 8.130 0.003 0.006 15.179
pseudopotential strength for first ion, spin component: 2
19.681 27.466 -0.008 -0.002 -0.001 -0.016 -0.005 -0.001
27.466 38.337 -0.012 -0.003 -0.001 -0.022 -0.006 -0.002
-0.008 -0.012 4.346 0.002 0.001 8.108 0.003 0.001
-0.002 -0.003 0.002 4.351 0.001 0.003 8.118 0.002
-0.001 -0.001 0.001 0.001 4.347 0.001 0.002 8.111
-0.016 -0.022 8.108 0.003 0.001 15.139 0.006 0.002
-0.005 -0.006 0.003 8.118 0.002 0.006 15.156 0.004
-0.001 -0.002 0.001 0.002 8.111 0.002 0.004 15.143
total augmentation occupancy for first ion, spin component: 1
9.477 -4.899 -1.087 0.734 -0.444 0.433 -0.272 0.149
-4.899 2.854 0.795 -0.471 0.302 -0.289 0.153 -0.085
-1.087 0.795 5.014 -1.422 -0.257 -1.528 0.497 0.110
0.734 -0.471 -1.422 2.258 -0.668 0.500 -0.583 0.231
-0.444 0.302 -0.257 -0.668 5.621 0.109 0.229 -1.832
0.433 -0.289 -1.528 0.500 0.109 0.494 -0.177 -0.042
-0.272 0.153 0.497 -0.583 0.229 -0.177 0.166 -0.083
0.149 -0.085 0.110 0.231 -1.832 -0.042 -0.083 0.624
total augmentation occupancy for first ion, spin component: 2
0.353 -0.326 -0.041 0.029 -0.069 0.006 0.012 -0.001
-0.326 0.358 0.050 -0.072 0.098 -0.006 -0.008 0.001
-0.041 0.050 0.040 -0.006 0.004 -0.011 0.000 0.003
0.029 -0.072 -0.006 0.081 -0.022 0.003 -0.010 0.000
-0.069 0.098 0.004 -0.022 0.049 0.002 -0.002 -0.009
0.006 -0.006 -0.011 0.003 0.002 0.004 -0.001 -0.001
0.012 -0.008 0.000 -0.010 -0.002 -0.001 0.003 -0.000
-0.001 0.001 0.003 0.000 -0.009 -0.001 -0.000 0.004
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1438.61404 2604.84886 518.70681 171.20238 -679.71570 -478.89046
Hartree 1965.35452 3055.42716 1457.47444 105.31852 -524.10995 -383.96799
E(xc) -214.14734 -213.70438 -215.00573 0.28910 -0.39201 -0.00974
Local -3969.48996 -6214.53731 -2555.70165 -264.73327 1198.72813 859.66547
n-local -86.66918 -86.18401 -96.32404 0.89339 -3.55989 -3.70499
augment 13.59910 13.51596 16.09540 -0.30253 0.69567 0.88946
Kinetic 847.33672 838.49942 871.09304 -12.65112 8.45792 4.41106
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.4579594 -1.1901671 -2.7175704 0.0164678 0.1041640 -1.6071786
in kB -0.5952035 -0.1589049 -0.3628358 0.0021987 0.0139074 -0.2145821
external PRESSURE = -0.3723147 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.223E+02 0.864E+01 0.405E+02 0.219E+02 -.673E+01 -.388E+02 0.733E-01 -.128E+01 -.953E+00 0.332E-04 0.333E-04 -.859E-05
-.109E+02 -.488E+02 0.102E+03 0.125E+02 0.461E+02 -.993E+02 -.150E+01 0.227E+01 -.320E+01 0.392E-05 -.284E-04 0.249E-04
-.426E+02 -.221E+03 -.491E+01 0.425E+02 0.223E+03 0.536E+01 0.611E+00 -.132E+01 -.218E+00 -.139E-04 -.457E-04 0.119E-04
0.156E+03 0.147E+03 -.115E+03 -.162E+03 -.148E+03 0.118E+03 0.627E+01 0.132E+01 -.269E+01 -.619E-04 0.116E-04 0.250E-04
-.221E+03 -.878E+02 0.478E+02 0.224E+03 0.942E+02 -.498E+02 -.353E+01 -.651E+01 0.152E+01 -.358E-04 -.947E-04 0.380E-04
0.166E+03 -.166E+03 -.217E+02 -.168E+03 0.172E+03 0.219E+02 0.230E+01 -.596E+01 -.184E+00 0.167E-04 -.515E-04 0.147E-04
0.276E+02 -.917E+01 0.811E+02 -.297E+02 0.899E+01 -.854E+02 0.300E+01 0.495E+00 0.411E+01 0.194E-05 -.253E-05 0.817E-05
-.719E+01 -.703E+02 0.428E+02 0.688E+01 0.743E+02 -.461E+02 -.313E-01 -.407E+01 0.371E+01 -.265E-05 -.420E-05 0.289E-06
-.408E+02 -.450E+02 -.527E+02 0.436E+02 0.461E+02 0.572E+02 -.305E+01 -.658E+00 -.456E+01 -.865E-06 -.729E-05 0.479E-05
0.151E+02 0.754E+02 -.430E+02 -.147E+02 -.805E+02 0.456E+02 -.239E+00 0.505E+01 -.261E+01 0.111E-05 0.396E-06 0.209E-05
0.382E+02 -.179E+02 -.720E+02 -.396E+02 0.218E+02 0.756E+02 0.134E+01 -.412E+01 -.355E+01 -.893E-06 0.172E-05 -.230E-05
0.728E+02 0.331E+02 0.316E+02 -.769E+02 -.331E+02 -.354E+02 0.402E+01 -.199E+00 0.396E+01 0.114E-05 0.555E-05 0.408E-05
0.430E+01 0.213E-01 0.234E+00 -.430E+01 -.215E-01 -.235E+00 0.788E-03 0.687E-03 0.194E-04 0.165E-04 -.578E-06 0.112E-05
-.566E+02 -.174E+02 0.670E+02 0.588E+02 0.183E+02 -.724E+02 -.199E+01 -.155E+01 0.524E+01 -.313E-05 -.117E-04 0.970E-05
-.631E+02 -.376E+02 -.495E+02 0.655E+02 0.407E+02 0.542E+02 -.235E+01 -.298E+01 -.448E+01 -.669E-05 -.149E-04 -.248E-05
0.873E+02 -.180E+02 0.250E+01 -.926E+02 0.176E+02 -.276E+01 0.553E+01 0.179E+00 0.331E+00 0.201E-05 -.512E-05 0.351E-05
0.112E+02 -.521E+02 -.656E+02 -.987E+01 0.543E+02 0.702E+02 -.148E+01 -.239E+01 -.471E+01 0.388E-05 -.444E-05 0.344E-05
0.183E+02 -.635E+02 0.454E+02 -.166E+02 0.668E+02 -.493E+02 -.186E+01 -.348E+01 0.396E+01 0.407E-05 -.260E-05 0.257E-05
-.103E+03 0.254E+03 -.477E+02 0.132E+03 -.275E+03 0.474E+02 -.287E+02 0.217E+02 0.198E+00 0.279E-04 0.348E-04 -.285E-04
-.218E+03 0.232E+03 -.521E+01 0.225E+03 -.271E+03 0.142E+02 -.714E+01 0.395E+02 -.923E+01 0.530E-04 0.200E-05 -.512E-05
0.205E+03 0.410E+02 0.319E+02 -.218E+03 -.684E+02 -.299E+02 0.128E+02 0.281E+02 -.207E+01 -.210E-04 -.301E-04 0.506E-06
-----------------------------------------------------------------------------------------------
0.159E+02 -.641E+02 0.154E+02 0.284E-13 -.711E-13 0.533E-13 -.159E+02 0.641E+02 -.154E+02 0.185E-04 -.214E-03 0.108E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.31924 9.58855 10.11836 -0.328480 0.634818 0.821667
6.76105 11.31326 9.34403 0.122237 -0.433774 -0.331207
7.08198 12.58992 9.67457 0.437920 0.643720 0.237793
4.70727 7.85306 11.42191 -0.073536 0.073023 -0.017661
8.61179 10.42770 9.68908 -0.767719 -0.174304 -0.420917
4.13578 11.40377 10.34836 0.043476 -0.154105 -0.024642
6.12870 11.19751 8.42323 0.850407 0.314950 -0.246413
7.07322 13.40708 8.93625 -0.344701 -0.076132 0.346683
7.68778 12.73092 10.58163 -0.275846 0.412609 -0.109350
4.75937 6.87780 11.92246 0.072165 -0.057626 -0.027751
4.45389 8.65200 12.13851 -0.060427 -0.284314 0.097297
3.92418 7.86703 10.64738 -0.000750 -0.238413 0.135792
24.63787 9.97802 9.70463 0.000139 0.000261 0.001160
8.99742 10.67972 8.70021 0.244149 -0.692216 -0.161403
9.03705 10.97966 10.52457 0.060350 0.123893 0.156972
3.03277 11.35721 10.28559 0.170969 -0.173836 0.078296
4.43446 11.87406 11.30648 -0.145671 -0.137042 -0.123061
4.50084 12.07480 9.55264 -0.108950 -0.156459 -0.003767
5.98962 8.12388 10.83873 0.152918 -0.027209 -0.080704
8.02037 9.22696 10.00519 0.039091 -0.234437 -0.266382
4.67185 10.06808 10.25715 -0.087741 0.636594 -0.062402
-----------------------------------------------------------------------------------
total drift: -0.008545 0.004850 -0.030402
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -108.9597576811 eV
energy without entropy= -108.9655555865 energy(sigma->0) = -108.96169032
d Force = 0.1978397E+00[ 0.138E+00, 0.257E+00] d Energy = 0.1990286E+00-0.119E-02
d Force =-0.1291128E+02[-0.128E+02,-0.131E+02] d Ewald =-0.1291021E+02-0.107E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.199029 1 .order -0.197840 -0.257312 -0.138368
(g-gl).g = 0.542E+00 g.g = 0.545E+00 gl.gl = 0.662E+00
g(Force) = 0.545E+00 g(Stress)= 0.000E+00 ortho = 0.891E-03
gamma = 0.81910
trial = 0.47175
opt step = 0.96081 (harmonic = 1.02055) maximal distance =0.08003985
next E = -109.032803 (d E = -0.27207)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2652800E-01 (-0.2407334E+01)
number of electron 53.9999990 magnetization 1.9999997
augmentation part 2.4203647 magnetization 0.0472144
free energy = -0.108986277624E+03 energy without entropy= -0.108992075529E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 2) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.4327195E-01 (-0.6125893E-01)
number of electron 53.9999990 magnetization 1.9999996
augmentation part 2.4267080 magnetization 0.0474722
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9195
0.9195
free energy = -0.109029549577E+03 energy without entropy= -0.109035347483E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.2847230E-02 (-0.2251481E-02)
number of electron 53.9999990 magnetization 1.9999996
augmentation part 2.4238561 magnetization 0.0472864
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2344
0.9081 1.5606
free energy = -0.109026702347E+03 energy without entropy= -0.109032500253E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.1769011E-02 (-0.9724195E-03)
number of electron 53.9999990 magnetization 1.9999996
augmentation part 2.4239294 magnetization 0.0471617
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2207
1.9809 1.0055 0.6757
free energy = -0.109024933337E+03 energy without entropy= -0.109030731242E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 5) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.3967615E-02 (-0.2420855E-03)
number of electron 53.9999990 magnetization 1.9999996
augmentation part 2.4239646 magnetization 0.0471038
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1978
2.1868 0.9760 0.9760 0.6523
free energy = -0.109028900951E+03 energy without entropy= -0.109034698857E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 6) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1723966E-02 (-0.4053448E-04)
number of electron 53.9999990 magnetization 1.9999996
augmentation part 2.4237619 magnetization 0.0471037
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1737
2.3481 1.0817 1.0817 0.7306 0.6265
free energy = -0.109030624917E+03 energy without entropy= -0.109036422823E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 7) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1027612E-02 (-0.5872565E-05)
number of electron 53.9999990 magnetization 1.9999996
augmentation part 2.4237326 magnetization 0.0471184
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2061
2.4078 1.2955 1.2955 0.8186 0.8186 0.6005
free energy = -0.109031652529E+03 energy without entropy= -0.109037450435E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 8) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.1140379E-02 (-0.4596063E-05)
number of electron 53.9999990 magnetization 1.9999996
augmentation part 2.4238067 magnetization 0.0471259
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2200
2.5421 1.7649 1.1519 0.8997 0.8997 0.6125 0.6693
free energy = -0.109032792909E+03 energy without entropy= -0.109038590814E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 9) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.4736303E-03 (-0.1107003E-05)
number of electron 53.9999990 magnetization 1.9999996
augmentation part 2.4238316 magnetization 0.0471248
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2253
2.6126 1.8366 1.1286 1.1286 0.9042 0.9042 0.6789 0.6086
free energy = -0.109033266539E+03 energy without entropy= -0.109039064445E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 10) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.5447526E-03 (-0.8596848E-06)
number of electron 53.9999990 magnetization 1.9999996
augmentation part 2.4238237 magnetization 0.0471215
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2823
2.6800 2.2807 1.3612 1.3612 0.8956 0.8956 0.7751 0.6825 0.6092
free energy = -0.109033811292E+03 energy without entropy= -0.109039609197E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 11) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3841349E-03 (-0.6710896E-06)
number of electron 53.9999990 magnetization 1.9999996
augmentation part 2.4238178 magnetization 0.0471191
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3318
2.8831 2.5293 1.5192 1.5192 0.9256 0.9256 0.9744 0.7697 0.6143 0.6572
free energy = -0.109034195427E+03 energy without entropy= -0.109039993332E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 12) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3168113E-03 (-0.7416679E-06)
number of electron 53.9999990 magnetization 1.9999996
augmentation part 2.4238156 magnetization 0.0471210
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4117
3.8316 2.5740 1.7832 1.3734 1.2044 0.9008 0.9008 0.9690 0.7308 0.6178
0.6428
free energy = -0.109034512238E+03 energy without entropy= -0.109040310144E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 13) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1921958E-03 (-0.4874696E-06)
number of electron 53.9999990 magnetization 1.9999996
augmentation part 2.4238156 magnetization 0.0471211
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4585
4.6323 2.5823 1.9249 1.3463 1.3463 0.9350 0.9350 0.9225 0.9080 0.7157
0.6192 0.6346
free energy = -0.109034704434E+03 energy without entropy= -0.109040502339E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 14) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1078456E-03 (-0.2630257E-06)
number of electron 53.9999990 magnetization 1.9999996
augmentation part 2.4238126 magnetization 0.0471203
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5409
5.6391 2.5915 2.0686 1.5495 1.5495 1.0378 1.0378 0.9176 0.9176 0.7841
0.6901 0.6242 0.6242
free energy = -0.109034812279E+03 energy without entropy= -0.109040610185E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 15) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.7424095E-04 (-0.1775019E-06)
number of electron 53.9999990 magnetization 1.9999996
augmentation part 2.4238124 magnetization 0.0471209
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5872
6.4497 2.6335 2.3423 1.6882 1.4410 1.0682 1.0682 0.9494 0.9494 0.9399
0.7757 0.6690 0.6220 0.6252
free energy = -0.109034886520E+03 energy without entropy= -0.109040684426E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 16) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.4311884E-04 (-0.8516031E-07)
number of electron 53.9999990 magnetization 1.9999996
augmentation part 2.4238139 magnetization 0.0471213
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6144
7.0128 2.7524 2.4545 1.8463 1.2448 1.2448 1.1740 1.1740 0.9103 0.9103
0.8217 0.7681 0.6547 0.6175 0.6295
free energy = -0.109034929639E+03 energy without entropy= -0.109040727545E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 17) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3075145E-04 (-0.5126907E-07)
number of electron 53.9999990 magnetization 1.9999996
augmentation part 2.4238139 magnetization 0.0471210
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6763
7.5164 3.2623 2.5719 2.0591 1.4664 1.4664 1.1134 1.1134 0.9279 0.9279
0.9175 0.8657 0.7177 0.6520 0.6210 0.6210
free energy = -0.109034960391E+03 energy without entropy= -0.109040758296E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 18) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2331622E-04 (-0.3311057E-07)
number of electron 53.9999990 magnetization 1.9999996
augmentation part 2.4238131 magnetization 0.0471208
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7050
7.9430 3.9488 2.5845 1.9393 1.6421 1.4681 1.1562 1.1562 0.9124 0.9124
1.0035 0.8674 0.8674 0.6945 0.6493 0.6198 0.6198
free energy = -0.109034983707E+03 energy without entropy= -0.109040781612E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 19) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.7571936E-05 (-0.1383454E-07)
number of electron 53.9999990 magnetization 1.9999996
augmentation part 2.4238131 magnetization 0.0471208
free energy = -0.109034991279E+03 energy without entropy= -0.109040789184E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.4765 2 -58.7739 3 -58.5087 4 -59.2166 5 -59.9535
6 -59.6073 7 -42.1434 8 -41.8758 9 -41.7556 10 -41.6920
11 -41.5118 12 -41.5222 13 -19.1472 14 -42.1019 15 -42.3295
16 -41.9446 17 -41.8660 18 -41.9050 19 -80.2856 20 -80.7825
21 -80.4160
E-fermi : -3.6159 XC(G=0): -0.2586 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.1158 1.00000
2 -25.2713 1.00000
3 -24.4780 1.00000
4 -18.8310 1.00000
5 -17.0037 1.00000
6 -16.6825 1.00000
7 -15.9294 1.00000
8 -14.5994 1.00000
9 -12.9345 1.00000
10 -12.1931 1.00000
11 -11.7006 1.00000
12 -11.3196 1.00000
13 -11.1854 1.00000
14 -10.8715 1.00000
15 -10.5303 1.00000
16 -10.4232 1.00000
17 -10.2792 1.00000
18 -9.9659 1.00000
19 -9.4398 1.00000
20 -7.9692 1.00000
21 -7.5276 1.00000
22 -7.4644 1.00000
23 -7.1681 1.00000
24 -6.9585 1.00000
25 -6.8472 1.00000
26 -6.3881 1.00000
27 -6.2304 1.00000
28 -3.7843 1.00000
29 -2.1884 -0.00000
30 -1.2709 -0.00000
31 -0.7703 -0.00000
32 -0.3730 -0.00000
33 -0.2202 -0.00000
34 -0.0508 -0.00000
35 0.0441 -0.00000
36 0.0959 -0.00000
37 0.1963 -0.00000
38 0.2693 -0.00000
39 0.3155 -0.00000
40 0.3461 -0.00000
41 0.3709 -0.00000
42 0.3940 -0.00000
43 0.4076 -0.00000
44 0.4437 -0.00000
45 0.4587 -0.00000
46 0.5148 -0.00000
47 0.5549 -0.00000
48 0.5654 -0.00000
49 0.6030 -0.00000
50 0.6188 -0.00000
51 0.6609 -0.00000
52 0.6838 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.0343 1.00000
2 -25.2352 1.00000
3 -24.4486 1.00000
4 -18.6375 1.00000
5 -16.9674 1.00000
6 -16.6115 1.00000
7 -15.6337 1.00000
8 -14.4066 1.00000
9 -12.8658 1.00000
10 -12.1050 1.00000
11 -11.5968 1.00000
12 -11.2052 1.00000
13 -11.1103 1.00000
14 -10.8424 1.00000
15 -10.4426 1.00000
16 -10.3811 1.00000
17 -10.2480 1.00000
18 -9.9509 1.00000
19 -9.3053 1.00000
20 -7.9097 1.00000
21 -7.3923 1.00000
22 -7.1478 1.00000
23 -6.8243 1.00000
24 -6.5676 1.00000
25 -6.3795 1.00000
26 -6.1902 1.00000
27 -2.6717 -0.00000
28 -1.7196 -0.00000
29 -1.1478 -0.00000
30 -0.4787 -0.00000
31 -0.2612 -0.00000
32 -0.1519 -0.00000
33 0.0148 -0.00000
34 0.1224 -0.00000
35 0.1923 -0.00000
36 0.2493 -0.00000
37 0.3133 -0.00000
38 0.3344 -0.00000
39 0.4324 -0.00000
40 0.4721 -0.00000
41 0.4856 -0.00000
42 0.5111 -0.00000
43 0.5360 -0.00000
44 0.5481 -0.00000
45 0.5533 -0.00000
46 0.5854 -0.00000
47 0.6225 -0.00000
48 0.6480 -0.00000
49 0.6821 -0.00000
50 0.6890 -0.00000
51 0.7309 -0.00000
52 0.7817 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.710 27.507 -0.008 -0.009 0.003 -0.016 -0.016 0.005
27.507 38.393 -0.012 -0.012 0.004 -0.022 -0.022 0.007
-0.008 -0.012 4.357 0.004 0.001 8.129 0.007 0.001
-0.009 -0.012 0.004 4.367 0.002 0.007 8.148 0.003
0.003 0.004 0.001 0.002 4.359 0.001 0.003 8.133
-0.016 -0.022 8.129 0.007 0.001 15.177 0.013 0.002
-0.016 -0.022 0.007 8.148 0.003 0.013 15.212 0.005
0.005 0.007 0.001 0.003 8.133 0.002 0.005 15.185
pseudopotential strength for first ion, spin component: 2
19.679 27.464 -0.009 -0.004 -0.000 -0.017 -0.006 -0.000
27.464 38.334 -0.012 -0.005 -0.000 -0.023 -0.009 -0.001
-0.009 -0.012 4.346 0.002 0.000 8.108 0.004 0.000
-0.004 -0.005 0.002 4.351 0.001 0.004 8.118 0.002
-0.000 -0.000 0.000 0.001 4.349 0.000 0.002 8.114
-0.017 -0.023 8.108 0.004 0.000 15.139 0.007 0.000
-0.006 -0.009 0.004 8.118 0.002 0.007 15.156 0.004
-0.000 -0.001 0.000 0.002 8.114 0.000 0.004 15.149
total augmentation occupancy for first ion, spin component: 1
9.842 -5.119 -0.774 0.728 -0.539 0.310 -0.269 0.187
-5.119 2.977 0.609 -0.472 0.361 -0.219 0.152 -0.107
-0.774 0.609 4.901 -1.347 -0.422 -1.486 0.468 0.172
0.728 -0.472 -1.347 2.295 -0.712 0.472 -0.593 0.248
-0.539 0.361 -0.422 -0.712 6.139 0.170 0.246 -2.032
0.310 -0.219 -1.486 0.472 0.170 0.477 -0.166 -0.065
-0.269 0.152 0.468 -0.593 0.246 -0.166 0.169 -0.090
0.187 -0.107 0.172 0.248 -2.032 -0.065 -0.090 0.700
total augmentation occupancy for first ion, spin component: 2
0.350 -0.322 -0.039 0.027 -0.068 0.005 0.013 -0.001
-0.322 0.353 0.049 -0.073 0.097 -0.006 -0.009 0.000
-0.039 0.049 0.039 -0.007 0.004 -0.011 -0.000 0.003
0.027 -0.073 -0.007 0.083 -0.023 0.003 -0.010 0.000
-0.068 0.097 0.004 -0.023 0.050 0.002 -0.002 -0.010
0.005 -0.006 -0.011 0.003 0.002 0.004 -0.001 -0.001
0.013 -0.009 -0.000 -0.010 -0.002 -0.001 0.003 -0.000
-0.001 0.000 0.003 0.000 -0.010 -0.001 -0.000 0.004
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1447.98888 2605.13210 522.14081 168.58320 -685.27286 -489.53246
Hartree 1962.61539 3062.85384 1464.68323 107.02134 -528.66376 -390.03064
E(xc) -214.39621 -213.94168 -215.23932 0.29133 -0.39576 -0.02564
Local -3973.86207 -6223.38314 -2567.11369 -264.30748 1208.57975 875.78689
n-local -86.37302 -87.16001 -96.92100 0.41273 -3.33523 -3.63330
augment 13.63320 13.72650 16.17131 -0.27775 0.68193 0.90056
Kinetic 846.57356 840.83236 872.96199 -11.34132 8.20161 4.77918
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8761138 -0.9958739 -2.3725121 0.3820531 -0.2043081 -1.7553976
in kB -0.3840037 -0.1329639 -0.3167654 0.0510097 -0.0272782 -0.2343715
external PRESSURE = -0.2779110 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.207E+02 0.142E+02 0.448E+02 0.200E+02 -.115E+02 -.429E+02 0.361E+00 -.266E+01 -.642E+00 0.255E-04 0.298E-04 -.596E-05
-.148E+02 -.538E+02 0.104E+03 0.167E+02 0.513E+02 -.101E+03 -.144E+01 0.286E+01 -.334E+01 0.846E-05 -.419E-04 0.278E-04
-.397E+02 -.218E+03 -.534E+01 0.393E+02 0.219E+03 0.587E+01 0.776E+00 -.142E+01 -.186E+00 -.123E-04 -.463E-04 0.149E-04
0.156E+03 0.147E+03 -.116E+03 -.162E+03 -.148E+03 0.119E+03 0.608E+01 0.152E+01 -.268E+01 -.543E-04 0.186E-04 0.185E-04
-.225E+03 -.930E+02 0.488E+02 0.229E+03 0.100E+03 -.513E+02 -.383E+01 -.618E+01 0.120E+01 -.425E-04 -.982E-04 0.406E-04
0.168E+03 -.161E+03 -.212E+02 -.170E+03 0.167E+03 0.215E+02 0.254E+01 -.588E+01 -.124E+00 0.264E-04 -.682E-04 0.160E-04
0.275E+02 -.110E+02 0.811E+02 -.296E+02 0.109E+02 -.855E+02 0.299E+01 0.285E+00 0.410E+01 0.135E-05 -.459E-05 0.725E-05
-.665E+01 -.702E+02 0.426E+02 0.630E+01 0.742E+02 -.461E+02 0.142E-02 -.410E+01 0.373E+01 -.306E-05 -.335E-05 -.212E-06
-.399E+02 -.453E+02 -.526E+02 0.425E+02 0.464E+02 0.569E+02 -.296E+01 -.759E+00 -.453E+01 -.182E-06 -.773E-05 0.673E-05
0.149E+02 0.759E+02 -.429E+02 -.146E+02 -.813E+02 0.456E+02 -.241E+00 0.515E+01 -.262E+01 0.245E-05 0.156E-05 0.101E-05
0.389E+02 -.177E+02 -.717E+02 -.403E+02 0.214E+02 0.753E+02 0.138E+01 -.404E+01 -.355E+01 0.879E-06 0.205E-05 -.441E-05
0.728E+02 0.331E+02 0.321E+02 -.770E+02 -.332E+02 -.361E+02 0.402E+01 -.175E+00 0.403E+01 0.338E-05 0.700E-05 0.428E-05
0.430E+01 0.215E-01 0.235E+00 -.430E+01 -.218E-01 -.235E+00 0.832E-03 0.760E-03 0.425E-04 0.170E-04 -.678E-06 0.125E-05
-.588E+02 -.155E+02 0.665E+02 0.612E+02 0.161E+02 -.717E+02 -.220E+01 -.136E+01 0.512E+01 -.525E-05 -.129E-04 0.116E-04
-.652E+02 -.378E+02 -.485E+02 0.679E+02 0.412E+02 0.534E+02 -.262E+01 -.306E+01 -.441E+01 -.879E-05 -.166E-04 -.287E-05
0.871E+02 -.180E+02 0.196E+01 -.925E+02 0.175E+02 -.222E+01 0.557E+01 0.580E-01 0.270E+00 0.169E-05 -.586E-05 0.365E-05
0.120E+02 -.527E+02 -.649E+02 -.107E+02 0.549E+02 0.694E+02 -.140E+01 -.251E+01 -.465E+01 0.502E-05 -.474E-05 0.471E-05
0.186E+02 -.637E+02 0.454E+02 -.168E+02 0.671E+02 -.496E+02 -.183E+01 -.358E+01 0.399E+01 0.464E-05 -.259E-05 0.206E-05
-.104E+03 0.251E+03 -.493E+02 0.134E+03 -.271E+03 0.488E+02 -.292E+02 0.204E+02 0.190E+00 0.282E-04 0.453E-04 -.382E-04
-.215E+03 0.237E+03 -.793E+01 0.222E+03 -.279E+03 0.177E+02 -.604E+01 0.403E+02 -.970E+01 0.537E-04 -.111E-04 -.615E-05
0.206E+03 0.360E+02 0.298E+02 -.219E+03 -.623E+02 -.271E+02 0.125E+02 0.273E+02 -.270E+01 -.168E-04 -.513E-04 0.678E-07
-----------------------------------------------------------------------------------------------
0.156E+02 -.622E+02 0.165E+02 -.284E-13 0.853E-13 -.391E-13 -.156E+02 0.622E+02 -.165E+02 0.355E-04 -.272E-03 0.103E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.31113 9.60078 10.09741 -0.279670 0.088995 1.227944
6.79396 11.30726 9.33399 0.386570 0.348861 -0.225979
7.07668 12.61110 9.67612 0.412267 0.129354 0.347340
4.71002 7.84085 11.42929 -0.122331 0.383881 -0.056302
8.59289 10.40785 9.69214 -0.596841 0.887110 -1.301849
4.12829 11.39546 10.34898 0.232761 -0.047576 0.094847
6.16321 11.23008 8.40773 0.917277 0.158168 -0.302387
7.06122 13.42571 8.93810 -0.343836 -0.072956 0.281103
7.67300 12.77166 10.59078 -0.331917 0.327757 -0.196261
4.76242 6.86897 11.92174 0.111433 -0.249920 0.074405
4.44309 8.63362 12.15064 -0.051825 -0.288609 0.077640
3.93493 7.85144 10.65314 -0.170412 -0.232323 0.049039
24.63786 9.97801 9.70464 -0.000782 0.001218 0.001434
9.02394 10.62421 8.70858 0.170666 -0.700915 -0.111166
9.05359 10.95785 10.50068 0.080552 0.268748 0.470874
3.02675 11.36197 10.29596 0.110269 -0.404790 0.013763
4.41389 11.88805 11.30146 -0.060045 -0.267669 -0.111724
4.48090 12.07265 9.55952 -0.004949 -0.103324 -0.159922
5.98156 8.12771 10.84911 0.532483 0.242926 -0.340908
7.99347 9.24509 10.00255 0.027269 -1.479702 0.112684
4.70369 10.07066 10.25841 -1.018939 1.010764 0.055424
-----------------------------------------------------------------------------------
total drift: 0.009505 -0.014134 -0.033233
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -109.0349912787 eV
energy without entropy= -109.0407891843 energy(sigma->0) = -109.03692391
d Force = 0.7384082E-01[ 0.424E-02, 0.143E+00] d Energy = 0.7523360E-01-0.139E-02
d Force =-0.1309365E+02[-0.129E+02,-0.132E+02] d Ewald =-0.1309214E+02-0.151E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1615161E+00 (-0.1491966E+01)
number of electron 53.9999977 magnetization 1.9999996
augmentation part 2.4279171 magnetization 0.0470325
free energy = -0.109196499781E+03 energy without entropy= -0.109202297687E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 2) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.2047809E-01 (-0.3329716E-01)
number of electron 53.9999977 magnetization 1.9999996
augmentation part 2.4307022 magnetization 0.0476357
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9314
0.9314
free energy = -0.109216977869E+03 energy without entropy= -0.109222775775E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.4733408E-02 (-0.1337514E-02)
number of electron 53.9999977 magnetization 1.9999996
augmentation part 2.4285602 magnetization 0.0479487
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2075
0.8416 1.5733
free energy = -0.109212244461E+03 energy without entropy= -0.109218042366E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.2235790E-02 (-0.5388790E-03)
number of electron 53.9999977 magnetization 1.9999996
augmentation part 2.4284702 magnetization 0.0479743
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2441
2.0497 1.0332 0.6494
free energy = -0.109210008670E+03 energy without entropy= -0.109215806576E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.6267329E-02 (-0.1458214E-03)
number of electron 53.9999977 magnetization 1.9999996
augmentation part 2.4286119 magnetization 0.0479739
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1790
2.1768 1.0899 0.8395 0.6101
free energy = -0.109216275999E+03 energy without entropy= -0.109222073905E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 6) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.3118764E-02 (-0.1547581E-04)
number of electron 53.9999977 magnetization 1.9999997
augmentation part 2.4284681 magnetization 0.0479675
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2035
2.3356 1.1804 1.1804 0.7210 0.6001
free energy = -0.109219394763E+03 energy without entropy= -0.109225192669E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 7) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2639598E-02 (-0.6307375E-05)
number of electron 53.9999977 magnetization 1.9999997
augmentation part 2.4284250 magnetization 0.0479650
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2236
2.4423 1.4813 1.2985 0.7598 0.7598 0.6001
free energy = -0.109222034361E+03 energy without entropy= -0.109227832267E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 8) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1753267E-02 (-0.2901704E-05)
number of electron 53.9999977 magnetization 1.9999997
augmentation part 2.4284780 magnetization 0.0479529
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2404
2.5375 1.8582 1.0939 0.9524 0.9524 0.6080 0.6806
free energy = -0.109223787628E+03 energy without entropy= -0.109229585534E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 9) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1022072E-02 (-0.1222558E-05)
number of electron 53.9999977 magnetization 1.9999997
augmentation part 2.4284990 magnetization 0.0479465
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2205
2.6338 1.8928 1.0729 1.0729 0.9041 0.9041 0.6108 0.6725
free energy = -0.109224809701E+03 energy without entropy= -0.109230607606E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 10) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.6368545E-03 (-0.4535317E-06)
number of electron 53.9999977 magnetization 1.9999997
augmentation part 2.4284938 magnetization 0.0479436
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2729
2.6714 2.0570 1.3534 1.3534 0.9948 0.9948 0.7542 0.6137 0.6635
free energy = -0.109225446555E+03 energy without entropy= -0.109231244461E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 11) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.8262624E-03 (-0.1009601E-05)
number of electron 53.9999977 magnetization 1.9999997
augmentation part 2.4284845 magnetization 0.0479424
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3712
3.2899 2.5492 1.7261 1.3195 0.9343 0.9343 0.9799 0.7184 0.6179 0.6424
free energy = -0.109226272818E+03 energy without entropy= -0.109232070723E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 12) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.5099633E-03 (-0.7382095E-06)
number of electron 53.9999977 magnetization 1.9999997
augmentation part 2.4284781 magnetization 0.0479405
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4338
4.1511 2.5567 1.8069 1.2406 1.2406 0.9861 0.9861 0.8417 0.7087 0.6205
0.6327
free energy = -0.109226782781E+03 energy without entropy= -0.109232580686E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 13) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2542404E-03 (-0.4084174E-06)
number of electron 53.9999977 magnetization 1.9999997
augmentation part 2.4284769 magnetization 0.0479396
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5125
5.2109 2.5709 1.8751 1.4320 1.4320 0.9719 0.9719 0.9601 0.7856 0.6254
0.6254 0.6889
free energy = -0.109227037021E+03 energy without entropy= -0.109232834927E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 14) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1169374E-03 (-0.1709294E-06)
number of electron 53.9999977 magnetization 1.9999997
augmentation part 2.4284813 magnetization 0.0479391
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5516
5.8739 2.5930 2.0932 1.5074 1.5074 0.9933 0.9933 0.9641 0.9641 0.7701
0.6671 0.6218 0.6218
free energy = -0.109227153959E+03 energy without entropy= -0.109232951864E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 15) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.6820340E-04 (-0.7645895E-07)
number of electron 53.9999977 magnetization 1.9999997
augmentation part 2.4284822 magnetization 0.0479392
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5700
6.2488 2.5831 2.3850 1.6861 1.3410 1.1423 1.1423 0.9487 0.9487 0.9205
0.7249 0.6619 0.6205 0.6267
free energy = -0.109227222162E+03 energy without entropy= -0.109233020068E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 16) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.5193894E-04 (-0.4470431E-07)
number of electron 53.9999977 magnetization 1.9999997
augmentation part 2.4284801 magnetization 0.0479393
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6221
6.7333 2.9190 2.5679 1.8361 1.2669 1.2669 1.1851 1.0687 1.0687 0.9280
0.8841 0.7078 0.6218 0.6218 0.6547
free energy = -0.109227274101E+03 energy without entropy= -0.109233072007E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 17) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.4207352E-04 (-0.3042155E-07)
number of electron 53.9999977 magnetization 1.9999997
augmentation part 2.4284787 magnetization 0.0479395
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6520
7.1400 3.3651 2.5201 1.9914 1.4308 1.4308 1.1623 1.1623 0.9618 0.9618
0.9355 0.7644 0.7156 0.6491 0.6205 0.6205
free energy = -0.109227316174E+03 energy without entropy= -0.109233114080E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 18) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1968635E-04 (-0.1181290E-07)
number of electron 53.9999977 magnetization 1.9999997
augmentation part 2.4284787 magnetization 0.0479395
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6993
7.5857 3.7872 2.5087 2.2172 1.6363 1.2895 1.2895 1.4031 0.9973 0.9973
0.9067 0.9067 0.7811 0.6949 0.6482 0.6193 0.6193
free energy = -0.109227335861E+03 energy without entropy= -0.109233133766E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 19) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1124808E-04 (-0.8136440E-08)
number of electron 53.9999977 magnetization 1.9999997
augmentation part 2.4284792 magnetization 0.0479395
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7376
8.0216 4.4372 2.6004 2.3086 1.8239 1.2611 1.2611 1.3309 1.1647 0.9867
0.9867 0.9518 0.8156 0.7587 0.6838 0.6468 0.6186 0.6186
free energy = -0.109227347109E+03 energy without entropy= -0.109233145015E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 20) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.9777500E-05 (-0.3908199E-08)
number of electron 53.9999977 magnetization 1.9999997
augmentation part 2.4284792 magnetization 0.0479395
free energy = -0.109227356886E+03 energy without entropy= -0.109233154792E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.4625 2 -58.7655 3 -58.4529 4 -59.2265 5 -59.9925
6 -59.6286 7 -42.1476 8 -41.8398 9 -41.7904 10 -41.6593
11 -41.5824 12 -41.5818 13 -19.2960 14 -42.1678 15 -42.1680
16 -41.9471 17 -41.8959 18 -41.9218 19 -80.2595 20 -80.6916
21 -80.5245
E-fermi : -3.6618 XC(G=0): -0.2532 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.0283 1.00000
2 -25.3604 1.00000
3 -24.5408 1.00000
4 -18.7793 1.00000
5 -17.0706 1.00000
6 -16.6911 1.00000
7 -15.9122 1.00000
8 -14.6036 1.00000
9 -12.9448 1.00000
10 -12.2283 1.00000
11 -11.7035 1.00000
12 -11.2691 1.00000
13 -11.1963 1.00000
14 -10.9196 1.00000
15 -10.4913 1.00000
16 -10.4065 1.00000
17 -10.2842 1.00000
18 -9.9594 1.00000
19 -9.3935 1.00000
20 -7.9699 1.00000
21 -7.5300 1.00000
22 -7.4778 1.00000
23 -7.1861 1.00000
24 -7.0067 1.00000
25 -6.8682 1.00000
26 -6.3724 1.00000
27 -6.2576 1.00000
28 -3.8302 1.00000
29 -2.1140 -0.00000
30 -1.2500 -0.00000
31 -0.6290 -0.00000
32 -0.3555 -0.00000
33 -0.2155 -0.00000
34 -0.0426 -0.00000
35 0.0481 -0.00000
36 0.1077 -0.00000
37 0.2017 -0.00000
38 0.2725 -0.00000
39 0.3151 -0.00000
40 0.3506 -0.00000
41 0.3754 -0.00000
42 0.3974 -0.00000
43 0.4075 -0.00000
44 0.4537 -0.00000
45 0.4714 -0.00000
46 0.5201 -0.00000
47 0.5582 -0.00000
48 0.5698 -0.00000
49 0.6116 -0.00000
50 0.6260 -0.00000
51 0.6675 -0.00000
52 0.6844 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9630 1.00000
2 -25.3203 1.00000
3 -24.5146 1.00000
4 -18.5520 1.00000
5 -17.0390 1.00000
6 -16.6302 1.00000
7 -15.6558 1.00000
8 -14.3794 1.00000
9 -12.8916 1.00000
10 -12.1413 1.00000
11 -11.6040 1.00000
12 -11.1800 1.00000
13 -11.1108 1.00000
14 -10.8950 1.00000
15 -10.4219 1.00000
16 -10.3708 1.00000
17 -10.2247 1.00000
18 -9.9429 1.00000
19 -9.2589 1.00000
20 -7.9049 1.00000
21 -7.4132 1.00000
22 -7.1631 1.00000
23 -6.8487 1.00000
24 -6.5811 1.00000
25 -6.3669 1.00000
26 -6.2071 1.00000
27 -2.7154 -0.00000
28 -1.6613 -0.00000
29 -1.1363 -0.00000
30 -0.4089 -0.00000
31 -0.2218 -0.00000
32 -0.1532 -0.00000
33 0.0236 -0.00000
34 0.1309 -0.00000
35 0.2109 -0.00000
36 0.2507 -0.00000
37 0.3128 -0.00000
38 0.3359 -0.00000
39 0.4344 -0.00000
40 0.4856 -0.00000
41 0.4997 -0.00000
42 0.5268 -0.00000
43 0.5411 -0.00000
44 0.5564 -0.00000
45 0.5583 -0.00000
46 0.5908 -0.00000
47 0.6351 -0.00000
48 0.6562 -0.00000
49 0.6787 -0.00000
50 0.6875 -0.00000
51 0.7345 -0.00000
52 0.7848 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.709 27.505 -0.008 -0.009 0.001 -0.015 -0.016 0.002
27.505 38.391 -0.011 -0.012 0.002 -0.020 -0.022 0.003
-0.008 -0.011 4.357 0.004 0.001 8.129 0.007 0.001
-0.009 -0.012 0.004 4.367 0.001 0.007 8.148 0.003
0.001 0.002 0.001 0.001 4.359 0.001 0.003 8.134
-0.015 -0.020 8.129 0.007 0.001 15.177 0.013 0.002
-0.016 -0.022 0.007 8.148 0.003 0.013 15.211 0.005
0.002 0.003 0.001 0.003 8.134 0.002 0.005 15.186
pseudopotential strength for first ion, spin component: 2
19.680 27.466 -0.009 -0.004 -0.002 -0.017 -0.008 -0.003
27.466 38.336 -0.012 -0.006 -0.002 -0.023 -0.011 -0.004
-0.009 -0.012 4.346 0.002 -0.000 8.109 0.004 -0.000
-0.004 -0.006 0.002 4.352 0.001 0.004 8.119 0.002
-0.002 -0.002 -0.000 0.001 4.350 -0.000 0.002 8.117
-0.017 -0.023 8.109 0.004 -0.000 15.140 0.008 -0.000
-0.008 -0.011 0.004 8.119 0.002 0.008 15.159 0.003
-0.003 -0.004 -0.000 0.002 8.117 -0.000 0.003 15.154
total augmentation occupancy for first ion, spin component: 1
9.998 -5.205 -0.770 0.737 -0.646 0.305 -0.276 0.229
-5.205 3.018 0.606 -0.476 0.431 -0.213 0.157 -0.134
-0.770 0.606 4.910 -1.324 -0.523 -1.491 0.459 0.210
0.737 -0.476 -1.324 2.314 -0.731 0.463 -0.599 0.256
-0.646 0.431 -0.523 -0.731 6.330 0.208 0.254 -2.104
0.305 -0.213 -1.491 0.463 0.208 0.480 -0.163 -0.079
-0.276 0.157 0.459 -0.599 0.254 -0.163 0.170 -0.093
0.229 -0.134 0.210 0.256 -2.104 -0.079 -0.093 0.727
total augmentation occupancy for first ion, spin component: 2
0.322 -0.295 -0.039 0.025 -0.063 0.002 0.011 0.000
-0.295 0.323 0.055 -0.066 0.089 -0.004 -0.007 -0.001
-0.039 0.055 0.041 -0.010 0.007 -0.010 -0.000 0.004
0.025 -0.066 -0.010 0.076 -0.021 0.002 -0.010 0.000
-0.063 0.089 0.007 -0.021 0.048 0.002 -0.002 -0.011
0.002 -0.004 -0.010 0.002 0.002 0.003 -0.001 -0.001
0.011 -0.007 -0.000 -0.010 -0.002 -0.001 0.002 -0.000
0.000 -0.001 0.004 0.000 -0.011 -0.001 -0.000 0.005
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1444.62790 2605.71091 525.93607 152.92577 -684.22703 -500.01949
Hartree 1956.79413 3066.74179 1467.55683 103.17778 -529.10975 -397.56338
E(xc) -214.48673 -214.03645 -215.31654 0.25087 -0.38070 -0.03497
Local -3964.33512 -6228.74339 -2573.31177 -246.56666 1208.16750 893.55060
n-local -86.33521 -87.46715 -97.31382 0.22534 -3.40517 -3.55376
augment 13.66409 13.79564 16.18496 -0.23474 0.68552 0.90756
Kinetic 845.89809 841.88648 873.38692 -9.22587 8.21464 4.63153
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2286921 -1.1680200 -1.9332030 0.5524921 -0.0549965 -2.0819113
in kB -0.4310781 -0.1559479 -0.2581112 0.0737659 -0.0073428 -0.2779659
external PRESSURE = -0.2817124 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.195E+02 0.125E+02 0.443E+02 0.191E+02 -.984E+01 -.422E+02 0.460E+00 -.269E+01 -.828E+00 0.485E-04 -.121E-04 -.404E-05
-.173E+02 -.563E+02 0.105E+03 0.190E+02 0.538E+02 -.101E+03 -.861E+00 0.279E+01 -.311E+01 0.149E-04 0.448E-05 0.487E-05
-.379E+02 -.214E+03 -.618E+01 0.373E+02 0.215E+03 0.669E+01 0.729E+00 -.142E+01 -.352E+00 -.581E-06 -.138E-04 -.117E-05
0.155E+03 0.147E+03 -.115E+03 -.161E+03 -.148E+03 0.118E+03 0.601E+01 0.140E+01 -.263E+01 0.210E-04 0.572E-05 -.103E-04
-.223E+03 -.925E+02 0.498E+02 0.226E+03 0.994E+02 -.520E+02 -.391E+01 -.581E+01 0.140E+01 -.102E-04 -.198E-04 0.237E-05
0.170E+03 -.162E+03 -.210E+02 -.173E+03 0.168E+03 0.213E+02 0.261E+01 -.585E+01 -.177E+00 -.165E-04 0.522E-04 0.625E-05
0.271E+02 -.121E+02 0.812E+02 -.291E+02 0.119E+02 -.857E+02 0.298E+01 0.140E+00 0.416E+01 0.436E-05 0.123E-06 0.309E-05
-.568E+01 -.702E+02 0.427E+02 0.528E+01 0.743E+02 -.462E+02 0.966E-01 -.412E+01 0.377E+01 0.916E-06 -.730E-05 0.378E-05
-.393E+02 -.458E+02 -.530E+02 0.421E+02 0.470E+02 0.577E+02 -.297E+01 -.899E+00 -.468E+01 -.167E-05 -.315E-05 -.399E-05
0.146E+02 0.758E+02 -.423E+02 -.142E+02 -.810E+02 0.449E+02 -.252E+00 0.510E+01 -.255E+01 0.161E-05 -.194E-05 -.541E-06
0.393E+02 -.173E+02 -.716E+02 -.408E+02 0.211E+02 0.754E+02 0.146E+01 -.402E+01 -.365E+01 0.118E-05 0.297E-05 0.754E-06
0.726E+02 0.334E+02 0.324E+02 -.769E+02 -.335E+02 -.365E+02 0.405E+01 -.915E-01 0.409E+01 -.991E-06 -.403E-06 -.284E-05
0.430E+01 0.224E-01 0.235E+00 -.430E+01 -.226E-01 -.236E+00 0.955E-03 0.733E-03 0.407E-04 0.634E-05 -.935E-06 0.170E-06
-.612E+02 -.129E+02 0.661E+02 0.640E+02 0.134E+02 -.717E+02 -.254E+01 -.111E+01 0.519E+01 0.878E-06 -.870E-06 -.493E-07
-.662E+02 -.364E+02 -.475E+02 0.686E+02 0.393E+02 0.518E+02 -.268E+01 -.282E+01 -.419E+01 0.953E-06 -.469E-06 -.102E-05
0.872E+02 -.180E+02 0.161E+01 -.927E+02 0.175E+02 -.187E+01 0.556E+01 0.121E-01 0.228E+00 0.611E-06 0.318E-05 0.473E-06
0.127E+02 -.534E+02 -.647E+02 -.113E+02 0.558E+02 0.694E+02 -.133E+01 -.263E+01 -.467E+01 0.941E-06 0.133E-05 -.177E-05
0.189E+02 -.638E+02 0.458E+02 -.171E+02 0.675E+02 -.500E+02 -.176E+01 -.363E+01 0.401E+01 0.146E-05 0.149E-05 0.129E-05
-.101E+03 0.250E+03 -.509E+02 0.131E+03 -.270E+03 0.505E+02 -.296E+02 0.203E+02 0.216E+00 0.465E-04 0.163E-04 -.176E-04
-.218E+03 0.237E+03 -.835E+01 0.224E+03 -.278E+03 0.185E+02 -.657E+01 0.401E+02 -.100E+02 -.170E-04 0.110E-04 -.157E-04
0.203E+03 0.371E+02 0.287E+02 -.216E+03 -.639E+02 -.261E+02 0.118E+02 0.274E+02 -.251E+01 0.400E-04 0.377E-04 0.169E-05
-----------------------------------------------------------------------------------------------
0.167E+02 -.621E+02 0.163E+02 -.142E-12 0.156E-12 0.426E-13 -.167E+02 0.621E+02 -.163E+02 0.143E-03 0.758E-04 -.343E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.30047 9.61163 10.10057 0.056696 0.009454 1.201210
6.82549 11.30812 9.32268 0.862787 0.334150 0.073921
7.07908 12.62950 9.68278 0.150594 -0.028949 0.158105
4.71021 7.83747 11.43411 0.091674 0.114892 -0.076404
8.56888 10.40649 9.67399 -0.984818 1.153504 -0.825457
4.12617 11.38829 10.35095 0.040786 0.315277 0.056209
6.20434 11.25775 8.39100 0.959992 -0.001953 -0.355987
7.04652 13.43895 8.94396 -0.308552 -0.014154 0.220919
7.65634 12.80830 10.59475 -0.162271 0.293473 0.035352
4.76654 6.85820 11.92236 0.139560 -0.108948 0.009743
4.43392 8.61487 12.16124 -0.051714 -0.141846 0.133935
3.94056 7.83574 10.65836 -0.268178 -0.184910 -0.046808
24.63785 9.97801 9.70467 -0.000710 0.000948 0.001381
9.04711 10.57028 8.71330 0.277981 -0.627247 -0.420072
9.06764 10.94524 10.48965 -0.193620 0.065433 0.104269
3.02383 11.35927 10.30418 0.093542 -0.474112 -0.027640
4.39706 11.89464 11.29582 0.038446 -0.239985 0.026239
4.46542 12.06935 9.56232 0.062096 -0.024779 -0.254378
5.98373 8.13451 10.85176 0.267320 0.237970 -0.249277
7.97312 9.23578 10.00229 0.145645 -1.291587 0.088897
4.71223 10.08858 10.26025 -1.217256 0.613368 0.145845
-----------------------------------------------------------------------------------
total drift: 0.008126 -0.008960 -0.032933
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -109.2273568864 eV
energy without entropy= -109.2331547921 energy(sigma->0) = -109.22928952
d Force = 0.1921048E+00[ 0.179E+00, 0.205E+00] d Energy = 0.1923656E+00-0.261E-03
d Force =-0.1012856E+01[-0.780E+00,-0.125E+01] d Ewald =-0.1013315E+01 0.459E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.192366 1 .order -0.192105 -0.205376 -0.178834
(g-gl).g = 0.630E+00 g.g = 0.619E+00 gl.gl = 0.545E+00
g(Force) = 0.619E+00 g(Stress)= 0.000E+00 ortho = 0.867E-02
gamma = 1.15686
trial = 0.32665
opt step = 1.30659 (harmonic = 2.52752) maximal distance =0.16449524
next E = -109.829569 (d E = -0.79458)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.6751806E-01 (-0.1328273E+02)
number of electron 54.0000032 magnetization 1.9999997
augmentation part 2.4293944 magnetization 0.0464068
free energy = -0.109294865171E+03 energy without entropy= -0.109300663077E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 2) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2760818E+00 (-0.3470825E+00)
number of electron 54.0000032 magnetization 1.9999997
augmentation part 2.4543197 magnetization 0.0482480
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8366
0.8366
free energy = -0.109570946972E+03 energy without entropy= -0.109576744877E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 3) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.2555797E-01 (-0.1261963E-01)
number of electron 54.0000032 magnetization 1.9999997
augmentation part 2.4432285 magnetization 0.0493468
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0693
1.0693 1.0693
free energy = -0.109545389001E+03 energy without entropy= -0.109551186906E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.1175580E-01 (-0.4193683E-02)
number of electron 54.0000032 magnetization 1.9999997
augmentation part 2.4402443 magnetization 0.0496022
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2417
1.9798 1.0941 0.6513
free energy = -0.109533633205E+03 energy without entropy= -0.109539431110E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2133410E-01 (-0.1389392E-02)
number of electron 54.0000032 magnetization 1.9999997
augmentation part 2.4397784 magnetization 0.0497056
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1722
2.1231 1.1168 0.8385 0.6104
free energy = -0.109554967302E+03 energy without entropy= -0.109560765207E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 6) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1124390E-01 (-0.1507584E-03)
number of electron 54.0000032 magnetization 1.9999997
augmentation part 2.4395978 magnetization 0.0496987
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1703
2.3053 1.0999 1.0999 0.7509 0.5956
free energy = -0.109566211198E+03 energy without entropy= -0.109572009104E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 7) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.8454551E-02 (-0.4047697E-04)
number of electron 54.0000032 magnetization 1.9999997
augmentation part 2.4394063 magnetization 0.0497538
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2054
2.4027 1.3229 1.3229 0.8404 0.7480 0.5955
free energy = -0.109574665749E+03 energy without entropy= -0.109580463655E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 8) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.7195423E-02 (-0.1522141E-04)
number of electron 54.0000032 magnetization 1.9999997
augmentation part 2.4395483 magnetization 0.0497445
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2230
2.4707 1.8213 1.0878 0.9493 0.9493 0.6077 0.6747
free energy = -0.109581861172E+03 energy without entropy= -0.109587659078E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 9) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.4162151E-02 (-0.7173824E-05)
number of electron 54.0000032 magnetization 1.9999997
augmentation part 2.4396463 magnetization 0.0497137
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2068
2.5886 1.8367 1.0956 1.0956 0.8833 0.8833 0.6127 0.6586
free energy = -0.109586023324E+03 energy without entropy= -0.109591821229E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 10) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2214905E-02 (-0.1608031E-05)
number of electron 54.0000032 magnetization 1.9999997
augmentation part 2.4396080 magnetization 0.0497105
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2291
2.6051 1.9258 1.2472 1.2472 1.0000 1.0000 0.7681 0.6159 0.6528
free energy = -0.109588238228E+03 energy without entropy= -0.109594036134E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 11) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2877448E-02 (-0.3184841E-05)
number of electron 54.0000032 magnetization 1.9999997
augmentation part 2.4395631 magnetization 0.0497103
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3039
2.8461 2.4794 1.6581 1.2043 1.0816 0.8987 0.8987 0.7177 0.6274 0.6274
free energy = -0.109591115676E+03 energy without entropy= -0.109596913582E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 12) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.2150638E-02 (-0.3143779E-05)
number of electron 54.0000032 magnetization 1.9999997
augmentation part 2.4395397 magnetization 0.0497114
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3924
3.8972 2.5061 1.7786 1.1988 1.1988 0.9624 0.9624 0.8534 0.7116 0.6234
0.6234
free energy = -0.109593266315E+03 energy without entropy= -0.109599064220E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 13) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1162655E-02 (-0.2206162E-05)
number of electron 54.0000032 magnetization 1.9999997
augmentation part 2.4395532 magnetization 0.0497067
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4466
4.8309 2.5243 1.8936 1.2687 1.2687 0.9447 0.9447 0.9612 0.7984 0.6214
0.6214 0.6807
free energy = -0.109594428970E+03 energy without entropy= -0.109600226875E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 14) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3901037E-03 (-0.4177298E-06)
number of electron 54.0000032 magnetization 1.9999997
augmentation part 2.4395599 magnetization 0.0497035
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4614
5.2327 2.5402 1.9870 1.3724 1.3724 0.9451 0.9451 0.9601 0.9601 0.7787
0.6680 0.6185 0.6185
free energy = -0.109594819074E+03 energy without entropy= -0.109600616979E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 15) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2389349E-03 (-0.2215736E-06)
number of electron 54.0000032 magnetization 1.9999997
augmentation part 2.4395587 magnetization 0.0497034
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5165
5.7659 2.5445 2.2715 1.5320 1.3923 1.1255 1.1255 0.9722 0.9722 0.8734
0.7512 0.6596 0.6223 0.6223
free energy = -0.109595058008E+03 energy without entropy= -0.109600855914E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 16) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.2241835E-03 (-0.2186040E-06)
number of electron 54.0000032 magnetization 1.9999997
augmentation part 2.4395480 magnetization 0.0497029
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5636
6.4092 2.8506 2.4454 1.7789 1.2214 1.2214 1.0304 1.0304 1.0980 0.8938
0.8938 0.6844 0.6193 0.6193 0.6572
free energy = -0.109595282192E+03 energy without entropy= -0.109601080097E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 17) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1121463E-03 (-0.9503424E-07)
number of electron 54.0000032 magnetization 1.9999997
augmentation part 2.4395462 magnetization 0.0497021
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5869
6.8252 3.0764 2.4145 1.9041 1.3112 1.3112 1.1917 1.1917 0.9410 0.9410
0.9273 0.7752 0.6981 0.6444 0.6190 0.6190
free energy = -0.109595394338E+03 energy without entropy= -0.109601192244E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 18) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.7708333E-04 (-0.6273661E-07)
number of electron 54.0000032 magnetization 1.9999997
augmentation part 2.4395485 magnetization 0.0497013
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6539
7.4308 3.5306 2.5001 2.1290 1.4542 1.4542 1.2480 1.2480 0.9878 0.9878
0.9106 0.9106 0.7524 0.6922 0.6173 0.6311 0.6311
free energy = -0.109595471422E+03 energy without entropy= -0.109601269327E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 19) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.7124046E-04 (-0.5252376E-07)
number of electron 54.0000032 magnetization 1.9999997
augmentation part 2.4395498 magnetization 0.0497009
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6650
7.7224 4.0117 2.6086 2.2174 1.7202 1.1959 1.1959 1.1732 1.1732 0.9216
0.9216 1.0056 0.8099 0.7484 0.6663 0.6178 0.6303 0.6303
free energy = -0.109595542662E+03 energy without entropy= -0.109601340567E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 20) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1931712E-04 (-0.1777887E-07)
number of electron 54.0000032 magnetization 1.9999997
augmentation part 2.4395490 magnetization 0.0497009
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7051
8.0080 4.5420 2.6444 2.2963 1.8382 1.3369 1.3369 1.2606 1.2606 0.9673
0.9673 0.9491 0.9491 0.8056 0.7042 0.6190 0.6354 0.6377 0.6377
free energy = -0.109595561979E+03 energy without entropy= -0.109601359885E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 21) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2179387E-04 (-0.1270846E-07)
number of electron 54.0000032 magnetization 1.9999997
augmentation part 2.4395468 magnetization 0.0497008
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7209
8.3975 4.9920 2.6728 2.4137 1.9107 1.2594 1.2594 1.4087 1.4087 0.9338
0.9338 0.9947 0.9947 0.8700 0.7549 0.6927 0.6182 0.6295 0.6367 0.6367
free energy = -0.109595583773E+03 energy without entropy= -0.109601381678E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 22) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.8807912E-05 (-0.4974513E-08)
number of electron 54.0000032 magnetization 1.9999997
augmentation part 2.4395468 magnetization 0.0497008
free energy = -0.109595592581E+03 energy without entropy= -0.109601390486E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.4214 2 -58.7852 3 -58.4047 4 -59.2468 5 -60.0083
6 -59.7208 7 -42.1381 8 -41.8271 9 -41.9816 10 -41.5529
11 -41.7799 12 -41.7490 13 -20.6518 14 -42.0378 15 -41.6060
16 -41.9660 17 -41.9950 18 -41.9837 19 -80.1659 20 -80.4309
21 -80.9138
E-fermi : -3.8943 XC(G=0): -0.2515 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.0790 1.00000
2 -25.5726 1.00000
3 -24.5034 1.00000
4 -18.6622 1.00000
5 -17.3268 1.00000
6 -16.6938 1.00000
7 -15.7918 1.00000
8 -14.6531 1.00000
9 -13.1976 1.00000
10 -12.2303 1.00000
11 -11.7165 1.00000
12 -11.3223 1.00000
13 -11.1638 1.00000
14 -10.9303 1.00000
15 -10.4922 1.00000
16 -10.3946 1.00000
17 -10.1438 1.00000
18 -9.7618 1.00000
19 -9.2563 1.00000
20 -7.9942 1.00000
21 -7.5647 1.00000
22 -7.5376 1.00000
23 -7.2702 1.00000
24 -7.1202 1.00000
25 -6.8832 1.00000
26 -6.3850 1.00000
27 -6.2545 1.00000
28 -4.0627 1.00000
29 -1.8892 -0.00000
30 -1.2294 -0.00000
31 -0.4409 -0.00000
32 -0.2268 -0.00000
33 -0.1712 -0.00000
34 -0.0037 -0.00000
35 0.0500 -0.00000
36 0.1847 -0.00000
37 0.2291 -0.00000
38 0.2759 -0.00000
39 0.3260 -0.00000
40 0.3545 -0.00000
41 0.3739 -0.00000
42 0.3948 -0.00000
43 0.4078 -0.00000
44 0.4671 -0.00000
45 0.5089 -0.00000
46 0.5552 -0.00000
47 0.5699 -0.00000
48 0.5815 -0.00000
49 0.6226 -0.00000
50 0.6284 -0.00000
51 0.6666 -0.00000
52 0.6838 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.0403 1.00000
2 -25.5385 1.00000
3 -24.4876 1.00000
4 -18.3543 1.00000
5 -17.3003 1.00000
6 -16.6626 1.00000
7 -15.6142 1.00000
8 -14.3649 1.00000
9 -13.1548 1.00000
10 -12.1616 1.00000
11 -11.6374 1.00000
12 -11.2809 1.00000
13 -11.1258 1.00000
14 -10.8587 1.00000
15 -10.4765 1.00000
16 -10.3567 1.00000
17 -10.0398 1.00000
18 -9.7324 1.00000
19 -9.1205 1.00000
20 -7.9136 1.00000
21 -7.5131 1.00000
22 -7.1666 1.00000
23 -6.9532 1.00000
24 -6.7314 1.00000
25 -6.2858 1.00000
26 -6.2344 1.00000
27 -2.7695 -0.00000
28 -1.5153 -0.00000
29 -1.1262 -0.00000
30 -0.3579 -0.00000
31 -0.1594 -0.00000
32 -0.0842 -0.00000
33 0.0498 -0.00000
34 0.1343 -0.00000
35 0.2355 -0.00000
36 0.2927 -0.00000
37 0.3112 -0.00000
38 0.3539 -0.00000
39 0.4358 -0.00000
40 0.4895 -0.00000
41 0.5066 -0.00000
42 0.5303 -0.00000
43 0.5443 -0.00000
44 0.5532 -0.00000
45 0.5919 -0.00000
46 0.6296 -0.00000
47 0.6455 -0.00000
48 0.6541 -0.00000
49 0.6735 -0.00000
50 0.6901 -0.00000
51 0.7338 -0.00000
52 0.7872 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.706 27.502 -0.005 -0.008 -0.004 -0.009 -0.015 -0.008
27.502 38.386 -0.007 -0.011 -0.006 -0.013 -0.020 -0.012
-0.005 -0.007 4.357 0.004 0.000 8.129 0.007 0.001
-0.008 -0.011 0.004 4.366 0.001 0.007 8.147 0.002
-0.004 -0.006 0.000 0.001 4.361 0.001 0.002 8.137
-0.009 -0.013 8.129 0.007 0.001 15.177 0.014 0.002
-0.015 -0.020 0.007 8.147 0.002 0.014 15.209 0.004
-0.008 -0.012 0.001 0.002 8.137 0.002 0.004 15.192
pseudopotential strength for first ion, spin component: 2
19.684 27.472 -0.007 -0.005 -0.006 -0.013 -0.008 -0.012
27.472 38.344 -0.010 -0.006 -0.009 -0.019 -0.012 -0.017
-0.007 -0.010 4.348 0.003 -0.001 8.113 0.006 -0.001
-0.005 -0.006 0.003 4.355 0.001 0.006 8.125 0.002
-0.006 -0.009 -0.001 0.001 4.355 -0.001 0.002 8.125
-0.013 -0.019 8.113 0.006 -0.001 15.147 0.011 -0.003
-0.008 -0.012 0.006 8.125 0.002 0.011 15.169 0.003
-0.012 -0.017 -0.001 0.002 8.125 -0.003 0.003 15.169
total augmentation occupancy for first ion, spin component: 1
10.516 -5.495 -0.718 0.779 -1.050 0.279 -0.299 0.385
-5.495 3.159 0.562 -0.501 0.698 -0.192 0.172 -0.233
-0.718 0.562 4.947 -1.240 -0.863 -1.511 0.429 0.339
0.779 -0.501 -1.240 2.375 -0.796 0.432 -0.617 0.281
-1.050 0.698 -0.863 -0.796 6.928 0.338 0.278 -2.329
0.279 -0.192 -1.511 0.432 0.338 0.490 -0.152 -0.127
-0.299 0.172 0.429 -0.617 0.278 -0.152 0.175 -0.102
0.385 -0.233 0.339 0.281 -2.329 -0.127 -0.102 0.813
total augmentation occupancy for first ion, spin component: 2
0.243 -0.215 -0.029 0.017 -0.044 -0.004 0.008 0.001
-0.215 0.231 0.057 -0.048 0.064 0.001 -0.005 -0.002
-0.029 0.057 0.049 -0.017 0.012 -0.009 -0.000 0.003
0.017 -0.048 -0.017 0.061 -0.016 0.002 -0.008 0.000
-0.044 0.064 0.012 -0.016 0.043 0.003 -0.001 -0.012
-0.004 0.001 -0.009 0.002 0.003 0.003 -0.001 -0.001
0.008 -0.005 -0.000 -0.008 -0.001 -0.001 0.002 -0.000
0.001 -0.002 0.003 0.000 -0.012 -0.001 -0.000 0.005
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1436.55985 2606.85654 533.11817 101.40188 -680.33033 -531.05519
Hartree 1939.21047 3075.46982 1475.96536 90.85523 -529.82350 -420.19975
E(xc) -214.69098 -214.23138 -215.48701 0.11853 -0.33936 -0.06105
Local -3936.94446 -6240.65282 -2588.95988 -188.65565 1205.79857 946.61883
n-local -85.93180 -88.19396 -98.13859 -0.45500 -3.51679 -3.44518
augment 13.67817 13.96290 16.21516 -0.08383 0.68347 0.92808
Kinetic 844.04474 843.76406 874.88674 -2.50102 8.13090 4.56452
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1298582 -2.0806929 -1.4558975 0.6801328 0.6029600 -2.6497425
in kB -0.4178823 -0.2778032 -0.1943838 0.0908078 0.0805041 -0.3537798
external PRESSURE = -0.2966898 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.172E+02 0.714E+01 0.426E+02 0.175E+02 -.499E+01 -.405E+02 0.880E+00 -.259E+01 -.116E+01 -.118E-03 0.378E-04 0.101E-04
-.232E+02 -.650E+02 0.107E+03 0.244E+02 0.628E+02 -.104E+03 0.570E+00 0.255E+01 -.218E+01 -.327E-04 -.978E-05 -.911E-05
-.336E+02 -.203E+03 -.826E+01 0.327E+02 0.204E+03 0.851E+01 0.550E+00 -.142E+01 -.827E+00 -.136E-04 0.221E-04 0.565E-05
0.150E+03 0.145E+03 -.114E+03 -.155E+03 -.147E+03 0.116E+03 0.579E+01 0.101E+01 -.248E+01 -.120E-04 0.301E-04 -.132E-04
-.217E+03 -.902E+02 0.550E+02 0.219E+03 0.968E+02 -.570E+02 -.368E+01 -.480E+01 0.181E+01 0.340E-04 0.540E-04 -.254E-04
0.178E+03 -.166E+03 -.208E+02 -.182E+03 0.173E+03 0.211E+02 0.281E+01 -.566E+01 -.277E+00 0.687E-04 -.133E-03 -.326E-05
0.255E+02 -.155E+02 0.813E+02 -.274E+02 0.153E+02 -.860E+02 0.290E+01 -.292E+00 0.426E+01 -.643E-05 -.154E-05 -.215E-05
-.276E+01 -.700E+02 0.426E+02 0.212E+01 0.743E+02 -.464E+02 0.378E+00 -.416E+01 0.387E+01 -.192E-05 0.383E-05 -.194E-05
-.371E+02 -.473E+02 -.540E+02 0.404E+02 0.489E+02 0.598E+02 -.293E+01 -.135E+01 -.509E+01 0.662E-06 0.364E-05 0.706E-05
0.135E+02 0.755E+02 -.406E+02 -.130E+02 -.801E+02 0.428E+02 -.284E+00 0.494E+01 -.234E+01 -.108E-05 0.873E-05 -.531E-05
0.406E+02 -.159E+02 -.715E+02 -.423E+02 0.201E+02 0.757E+02 0.168E+01 -.391E+01 -.396E+01 0.268E-05 0.419E-05 -.118E-04
0.717E+02 0.345E+02 0.332E+02 -.764E+02 -.347E+02 -.378E+02 0.412E+01 0.174E+00 0.425E+01 0.624E-05 0.971E-05 0.202E-05
0.430E+01 0.249E-01 0.237E+00 -.430E+01 -.252E-01 -.237E+00 0.138E-02 0.672E-03 0.393E-04 0.950E-05 -.179E-05 0.115E-06
-.673E+02 -.452E+01 0.624E+02 0.708E+02 0.425E+01 -.678E+02 -.338E+01 -.199E+00 0.480E+01 0.760E-05 0.324E-05 -.984E-05
-.681E+02 -.321E+02 -.440E+02 0.697E+02 0.338E+02 0.467E+02 -.272E+01 -.211E+01 -.349E+01 0.805E-05 0.806E-05 0.587E-05
0.877E+02 -.179E+02 0.557E+00 -.931E+02 0.173E+02 -.807E+00 0.551E+01 -.130E+00 0.106E+00 0.102E-04 -.703E-05 0.588E-07
0.148E+02 -.556E+02 -.641E+02 -.134E+02 0.584E+02 0.692E+02 -.109E+01 -.296E+01 -.468E+01 0.478E-05 -.996E-05 -.434E-05
0.199E+02 -.645E+02 0.468E+02 -.181E+02 0.684E+02 -.514E+02 -.155E+01 -.376E+01 0.406E+01 0.323E-05 -.100E-04 0.331E-05
-.928E+02 0.248E+03 -.562E+02 0.123E+03 -.267E+03 0.558E+02 -.307E+02 0.198E+02 0.515E+00 -.640E-04 0.510E-04 0.417E-05
-.223E+03 0.235E+03 -.891E+01 0.232E+03 -.275E+03 0.194E+02 -.840E+01 0.397E+02 -.106E+02 -.669E-04 -.337E-04 0.422E-05
0.195E+03 0.399E+02 0.255E+02 -.207E+03 -.680E+02 -.232E+02 0.987E+01 0.275E+02 -.188E+01 -.103E-04 0.110E-04 0.539E-05
-----------------------------------------------------------------------------------------------
0.197E+02 -.622E+02 0.152E+02 -.568E-13 0.426E-13 0.355E-14 -.197E+02 0.622E+02 -.153E+02 -.171E-03 0.405E-04 -.384E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.26847 9.64419 10.11005 1.252523 -0.444664 0.969918
6.92006 11.31070 9.28872 1.764448 0.344410 0.822964
7.08628 12.68472 9.70279 -0.376717 -0.771930 -0.572324
4.71078 7.82732 11.44856 0.722941 -0.652580 -0.124478
8.49686 10.40242 9.61954 -0.905930 1.846813 -0.100780
4.11982 11.36678 10.35687 -0.737563 1.708946 -0.006914
6.32771 11.34073 8.34079 1.081235 -0.445258 -0.365415
7.00243 13.47870 8.96153 -0.267957 0.137306 0.068395
7.60637 12.91824 10.60668 0.315045 0.236539 0.750163
4.77888 6.82591 11.92420 0.216427 0.301650 -0.161264
4.40641 8.55861 12.19303 -0.063751 0.264347 0.303365
3.95744 7.78863 10.67402 -0.553110 -0.058837 -0.335412
24.63779 9.97804 9.70476 0.000003 0.000183 0.000938
9.11665 10.40847 8.72747 0.084972 -0.460305 -0.558522
9.10980 10.90738 10.45655 -1.117426 -0.365794 -0.827943
3.01508 11.35116 10.32886 0.038519 -0.705898 -0.143478
4.34655 11.91440 11.27889 0.310576 -0.164207 0.405583
4.41898 12.05947 9.57071 0.203699 0.195710 -0.515466
5.99024 8.15489 10.85970 -0.573956 0.202924 0.082633
7.91206 9.20786 10.00149 0.337723 -0.517370 -0.086319
4.73786 10.14235 10.26578 -1.731703 -0.651986 0.394357
-----------------------------------------------------------------------------------
total drift: -0.007081 0.003447 -0.026421
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -109.5955925810 eV
energy without entropy= -109.6013904863 energy(sigma->0) = -109.59752522
d Force = 0.3424947E+00[ 0.148E+00, 0.537E+00] d Energy = 0.3682357E+00-0.257E-01
d Force =-0.2918679E+00[ 0.175E+01,-0.234E+01] d Ewald =-0.2594436E+00-0.324E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1866601E+00 (-0.1078753E+01)
number of electron 54.0000064 magnetization 1.9999997
augmentation part 2.4371526 magnetization 0.0488611
free energy = -0.109782243898E+03 energy without entropy= -0.109788041803E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1661032E-01 (-0.2392618E-01)
number of electron 54.0000064 magnetization 1.9999997
augmentation part 2.4371638 magnetization 0.0494490
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9137
0.9137
free energy = -0.109798854214E+03 energy without entropy= -0.109804652119E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.1165841E-02 (-0.8623322E-03)
number of electron 54.0000064 magnetization 1.9999997
augmentation part 2.4363106 magnetization 0.0497678
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1799
0.8126 1.5471
free energy = -0.109797688373E+03 energy without entropy= -0.109803486278E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 4) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) : 0.3833599E-03 (-0.4654271E-03)
number of electron 54.0000064 magnetization 1.9999997
augmentation part 2.4367905 magnetization 0.0498644
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2663
2.2381 0.9579 0.6030
free energy = -0.109797305013E+03 energy without entropy= -0.109803102918E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1886033E-02 (-0.8397934E-04)
number of electron 54.0000064 magnetization 1.9999997
augmentation part 2.4368190 magnetization 0.0499172
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1348
2.2593 0.8262 0.8262 0.6273
free energy = -0.109799191046E+03 energy without entropy= -0.109804988952E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 6) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.7343056E-03 (-0.2254578E-04)
number of electron 54.0000064 magnetization 1.9999997
augmentation part 2.4366215 magnetization 0.0499462
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1846
2.3496 1.1331 1.1331 0.6961 0.6114
free energy = -0.109799925352E+03 energy without entropy= -0.109805723257E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 7) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.6938960E-03 (-0.4906537E-05)
number of electron 54.0000064 magnetization 1.9999997
augmentation part 2.4365912 magnetization 0.0499600
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1877
2.3759 1.2059 1.2059 0.9468 0.7911 0.6008
free energy = -0.109800619248E+03 energy without entropy= -0.109806417153E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 8) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.5275295E-03 (-0.1396140E-05)
number of electron 54.0000064 magnetization 1.9999997
augmentation part 2.4366285 magnetization 0.0499519
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2216
2.4906 1.7512 1.0205 1.0205 0.9822 0.6738 0.6125
free energy = -0.109801146778E+03 energy without entropy= -0.109806944683E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 9) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3321983E-03 (-0.5281299E-06)
number of electron 54.0000064 magnetization 1.9999997
augmentation part 2.4366407 magnetization 0.0499539
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2024
2.5790 1.7917 1.2018 0.9825 0.9825 0.8133 0.6140 0.6548
free energy = -0.109801478976E+03 energy without entropy= -0.109807276881E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 10) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2084971E-03 (-0.1938820E-06)
number of electron 54.0000064 magnetization 1.9999997
augmentation part 2.4366398 magnetization 0.0499563
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2252
2.6017 1.8482 1.4672 1.0509 1.0509 1.0129 0.7423 0.6224 0.6301
free energy = -0.109801687473E+03 energy without entropy= -0.109807485378E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 11) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2285660E-03 (-0.2105086E-06)
number of electron 54.0000064 magnetization 1.9999997
augmentation part 2.4366346 magnetization 0.0499588
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2727
2.5692 2.3101 1.5958 1.4148 0.9962 0.9962 0.8989 0.7018 0.6220 0.6220
free energy = -0.109801916039E+03 energy without entropy= -0.109807713944E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 12) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1859840E-03 (-0.1734018E-06)
number of electron 54.0000064 magnetization 1.9999997
augmentation part 2.4366329 magnetization 0.0499612
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3479
3.1629 2.5147 1.6287 1.6287 1.0661 1.0661 0.9434 0.8969 0.6783 0.6207
0.6207
free energy = -0.109802102023E+03 energy without entropy= -0.109807899928E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 13) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1384117E-03 (-0.1604066E-06)
number of electron 54.0000064 magnetization 1.9999997
augmentation part 2.4366350 magnetization 0.0499630
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4280
4.2278 2.5302 1.6559 1.6559 1.3168 1.0312 1.0312 1.0181 0.7532 0.6792
0.6181 0.6181
free energy = -0.109802240435E+03 energy without entropy= -0.109808038340E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 14) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.6393892E-04 (-0.9177031E-07)
number of electron 54.0000064 magnetization 1.9999997
augmentation part 2.4366355 magnetization 0.0499642
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4801
5.0888 2.5668 1.9274 1.4919 1.4919 1.0825 1.0825 0.9427 0.9427 0.7260
0.6587 0.6195 0.6195
free energy = -0.109802304374E+03 energy without entropy= -0.109808102279E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 15) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2691259E-04 (-0.3949205E-07)
number of electron 54.0000064 magnetization 1.9999997
augmentation part 2.4366347 magnetization 0.0499651
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5375
5.8270 2.5941 1.9824 1.7504 1.3781 1.3781 1.0283 1.0283 1.1001 0.8511
0.7210 0.6130 0.6365 0.6365
free energy = -0.109802331286E+03 energy without entropy= -0.109808129192E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 16) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2457055E-04 (-0.2455034E-07)
number of electron 54.0000064 magnetization 1.9999997
augmentation part 2.4366342 magnetization 0.0499656
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5859
6.5608 2.7165 2.3577 1.8522 1.4062 1.4062 1.0768 1.0768 0.9868 0.9868
0.7723 0.7078 0.6141 0.6284 0.6385
free energy = -0.109802355857E+03 energy without entropy= -0.109808153762E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 17) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1219655E-04 (-0.9954676E-08)
number of electron 54.0000064 magnetization 1.9999997
augmentation part 2.4366340 magnetization 0.0499656
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6156
6.9788 3.0319 2.4723 1.7225 1.7225 1.2767 1.2767 1.1377 1.0021 1.0021
0.8882 0.7826 0.6774 0.6426 0.6181 0.6181
free energy = -0.109802368053E+03 energy without entropy= -0.109808165959E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 18) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.6660187E-05 (-0.5687435E-08)
number of electron 54.0000064 magnetization 1.9999997
augmentation part 2.4366340 magnetization 0.0499656
free energy = -0.109802374713E+03 energy without entropy= -0.109808172619E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.4200 2 -58.8457 3 -58.4328 4 -59.2437 5 -60.0132
6 -59.7059 7 -42.0926 8 -41.8464 9 -41.9393 10 -41.5618
11 -41.7223 12 -41.6925 13 -20.5446 14 -41.8945 15 -41.5718
16 -41.9988 17 -42.0328 18 -42.0230 19 -80.1612 20 -80.3814
21 -80.8995
E-fermi : -3.9753 XC(G=0): -0.2514 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.0553 1.00000
2 -25.4779 1.00000
3 -24.5036 1.00000
4 -18.7249 1.00000
5 -17.3294 1.00000
6 -16.6805 1.00000
7 -15.7938 1.00000
8 -14.6309 1.00000
9 -13.1874 1.00000
10 -12.1922 1.00000
11 -11.7278 1.00000
12 -11.3204 1.00000
13 -11.1753 1.00000
14 -10.8733 1.00000
15 -10.4854 1.00000
16 -10.3633 1.00000
17 -10.1186 1.00000
18 -9.7115 1.00000
19 -9.1843 1.00000
20 -8.0178 1.00000
21 -7.5713 1.00000
22 -7.5374 1.00000
23 -7.3645 1.00000
24 -7.1145 1.00000
25 -6.8723 1.00000
26 -6.4462 1.00000
27 -6.2308 1.00000
28 -4.1437 1.00000
29 -1.8124 -0.00000
30 -1.2623 -0.00000
31 -0.4403 -0.00000
32 -0.2228 -0.00000
33 -0.1511 -0.00000
34 0.0085 -0.00000
35 0.0531 -0.00000
36 0.1875 -0.00000
37 0.2547 -0.00000
38 0.2734 -0.00000
39 0.3342 -0.00000
40 0.3582 -0.00000
41 0.3707 -0.00000
42 0.3999 -0.00000
43 0.4146 -0.00000
44 0.4631 -0.00000
45 0.5095 -0.00000
46 0.5599 -0.00000
47 0.5748 -0.00000
48 0.6043 -0.00000
49 0.6279 -0.00000
50 0.6400 -0.00000
51 0.6750 -0.00000
52 0.6896 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.0156 1.00000
2 -25.4494 1.00000
3 -24.4895 1.00000
4 -18.4072 1.00000
5 -17.3029 1.00000
6 -16.6507 1.00000
7 -15.6226 1.00000
8 -14.3386 1.00000
9 -13.1426 1.00000
10 -12.1276 1.00000
11 -11.6550 1.00000
12 -11.2827 1.00000
13 -11.1418 1.00000
14 -10.7988 1.00000
15 -10.4666 1.00000
16 -10.3324 1.00000
17 -10.0194 1.00000
18 -9.6775 1.00000
19 -9.0465 1.00000
20 -7.9166 1.00000
21 -7.5146 1.00000
22 -7.2004 1.00000
23 -7.0132 1.00000
24 -6.7966 1.00000
25 -6.2925 1.00000
26 -6.2174 1.00000
27 -2.7899 -0.00000
28 -1.4647 -0.00000
29 -1.1502 -0.00000
30 -0.3583 -0.00000
31 -0.1644 -0.00000
32 -0.0738 -0.00000
33 0.0620 -0.00000
34 0.1263 -0.00000
35 0.2329 -0.00000
36 0.3059 -0.00000
37 0.3164 -0.00000
38 0.3659 -0.00000
39 0.4372 -0.00000
40 0.4851 -0.00000
41 0.5090 -0.00000
42 0.5284 -0.00000
43 0.5430 -0.00000
44 0.5510 -0.00000
45 0.5975 -0.00000
46 0.6313 -0.00000
47 0.6509 -0.00000
48 0.6646 -0.00000
49 0.6735 -0.00000
50 0.7038 -0.00000
51 0.7467 -0.00000
52 0.7850 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.706 27.501 -0.003 -0.008 -0.005 -0.006 -0.014 -0.009
27.501 38.385 -0.005 -0.010 -0.006 -0.009 -0.019 -0.012
-0.003 -0.005 4.357 0.004 0.001 8.129 0.007 0.001
-0.008 -0.010 0.004 4.366 0.001 0.007 8.146 0.002
-0.005 -0.006 0.001 0.001 4.361 0.001 0.002 8.136
-0.006 -0.009 8.129 0.007 0.001 15.177 0.013 0.002
-0.014 -0.019 0.007 8.146 0.002 0.013 15.208 0.005
-0.009 -0.012 0.001 0.002 8.136 0.002 0.005 15.190
pseudopotential strength for first ion, spin component: 2
19.685 27.472 -0.006 -0.005 -0.006 -0.012 -0.008 -0.012
27.472 38.344 -0.008 -0.006 -0.009 -0.016 -0.012 -0.017
-0.006 -0.008 4.348 0.003 -0.001 8.113 0.006 -0.001
-0.005 -0.006 0.003 4.355 0.001 0.006 8.125 0.002
-0.006 -0.009 -0.001 0.001 4.355 -0.001 0.002 8.125
-0.012 -0.016 8.113 0.006 -0.001 15.147 0.011 -0.002
-0.008 -0.012 0.006 8.125 0.002 0.011 15.170 0.003
-0.012 -0.017 -0.001 0.002 8.125 -0.002 0.003 15.169
total augmentation occupancy for first ion, spin component: 1
10.483 -5.472 -0.858 0.766 -0.915 0.332 -0.294 0.331
-5.472 3.142 0.641 -0.492 0.620 -0.220 0.170 -0.202
-0.858 0.641 4.938 -1.226 -0.877 -1.510 0.426 0.342
0.766 -0.492 -1.226 2.371 -0.803 0.429 -0.615 0.284
-0.915 0.620 -0.877 -0.803 6.925 0.342 0.281 -2.326
0.332 -0.220 -1.510 0.429 0.342 0.491 -0.152 -0.128
-0.294 0.170 0.426 -0.615 0.281 -0.152 0.174 -0.103
0.331 -0.202 0.342 0.284 -2.326 -0.128 -0.103 0.811
total augmentation occupancy for first ion, spin component: 2
0.232 -0.202 -0.028 0.015 -0.037 -0.006 0.007 0.001
-0.202 0.215 0.060 -0.045 0.057 0.002 -0.004 -0.002
-0.028 0.060 0.055 -0.019 0.014 -0.010 -0.000 0.003
0.015 -0.045 -0.019 0.058 -0.014 0.002 -0.008 0.001
-0.037 0.057 0.014 -0.014 0.041 0.003 -0.001 -0.012
-0.006 0.002 -0.010 0.002 0.003 0.003 -0.001 -0.001
0.007 -0.004 -0.000 -0.008 -0.001 -0.001 0.002 -0.000
0.001 -0.002 0.003 0.001 -0.012 -0.001 -0.000 0.005
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1429.96965 2609.70535 531.18943 89.26506 -679.10827 -537.36060
Hartree 1931.84941 3077.62481 1475.98986 87.20080 -529.28303 -425.14070
E(xc) -214.63282 -214.17016 -215.42816 0.07714 -0.33047 -0.06596
Local -3922.99761 -6245.54892 -2587.72362 -173.77775 1203.99817 957.76971
n-local -85.87636 -88.10083 -98.05853 -0.48800 -3.55530 -3.41423
augment 13.67391 13.92916 16.19385 -0.07760 0.68869 0.92927
Kinetic 843.37328 843.25099 874.75160 -1.11883 8.37668 4.58333
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6963846 -2.3654633 -2.1414193 1.0808347 0.7864557 -2.6991854
in kB -0.4935220 -0.3158243 -0.2859111 0.1443074 0.1050035 -0.3603811
external PRESSURE = -0.3650858 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.141E+02 0.274E+01 0.404E+02 0.149E+02 -.120E+01 -.383E+02 0.154E+00 -.193E+01 -.121E+01 0.197E-04 -.280E-04 0.134E-04
-.230E+02 -.663E+02 0.107E+03 0.237E+02 0.642E+02 -.104E+03 0.866E+00 0.219E+01 -.197E+01 -.121E-05 0.131E-04 0.601E-06
-.319E+02 -.202E+03 -.891E+01 0.311E+02 0.203E+03 0.933E+01 0.664E+00 -.126E+01 -.711E+00 -.472E-05 -.404E-05 -.366E-05
0.150E+03 0.145E+03 -.113E+03 -.155E+03 -.147E+03 0.116E+03 0.565E+01 0.114E+01 -.248E+01 0.236E-04 -.371E-05 0.637E-05
-.214E+03 -.879E+02 0.568E+02 0.217E+03 0.942E+02 -.588E+02 -.342E+01 -.480E+01 0.173E+01 -.153E-04 -.244E-04 0.240E-05
0.177E+03 -.166E+03 -.201E+02 -.181E+03 0.174E+03 0.203E+02 0.285E+01 -.569E+01 -.269E+00 -.254E-04 0.343E-04 0.927E-05
0.249E+02 -.159E+02 0.810E+02 -.265E+02 0.157E+02 -.853E+02 0.281E+01 -.376E+00 0.417E+01 0.484E-05 0.488E-06 0.541E-05
-.198E+01 -.700E+02 0.423E+02 0.126E+01 0.743E+02 -.461E+02 0.435E+00 -.418E+01 0.384E+01 -.210E-06 0.131E-05 0.380E-05
-.362E+02 -.478E+02 -.538E+02 0.392E+02 0.494E+02 0.594E+02 -.281E+01 -.145E+01 -.501E+01 -.281E-05 0.194E-05 -.266E-05
0.134E+02 0.756E+02 -.405E+02 -.129E+02 -.804E+02 0.427E+02 -.271E+00 0.497E+01 -.235E+01 0.300E-05 0.532E-05 0.140E-05
0.409E+02 -.154E+02 -.712E+02 -.426E+02 0.193E+02 0.753E+02 0.172E+01 -.380E+01 -.392E+01 0.228E-05 -.210E-05 0.265E-05
0.714E+02 0.346E+02 0.331E+02 -.759E+02 -.349E+02 -.376E+02 0.408E+01 0.203E+00 0.419E+01 0.388E-05 0.630E-06 0.451E-05
0.430E+01 0.257E-01 0.237E+00 -.430E+01 -.261E-01 -.238E+00 0.138E-02 0.673E-03 0.563E-04 -.352E-05 -.125E-05 0.104E-05
-.683E+02 -.166E+01 0.607E+02 0.715E+02 0.121E+01 -.655E+02 -.345E+01 0.141E+00 0.447E+01 0.128E-06 -.407E-05 -.309E-05
-.690E+02 -.309E+02 -.435E+02 0.706E+02 0.326E+02 0.461E+02 -.280E+01 -.196E+01 -.343E+01 0.683E-06 -.952E-06 0.435E-05
0.881E+02 -.173E+02 0.392E+00 -.937E+02 0.167E+02 -.643E+00 0.558E+01 -.480E-01 0.847E-01 0.653E-05 0.435E-05 0.216E-05
0.149E+02 -.557E+02 -.642E+02 -.134E+02 0.587E+02 0.694E+02 -.108E+01 -.299E+01 -.474E+01 -.572E-05 -.956E-06 -.531E-05
0.197E+02 -.642E+02 0.474E+02 -.179E+02 0.683E+02 -.521E+02 -.156E+01 -.376E+01 0.413E+01 -.687E-05 -.131E-05 0.885E-05
-.910E+02 0.246E+03 -.567E+02 0.121E+03 -.265E+03 0.560E+02 -.309E+02 0.194E+02 0.855E+00 0.156E-04 -.250E-04 0.183E-04
-.226E+03 0.234E+03 -.767E+01 0.237E+03 -.274E+03 0.176E+02 -.982E+01 0.393E+02 -.102E+02 -.559E-05 -.504E-04 0.160E-04
0.193E+03 0.397E+02 0.253E+02 -.204E+03 -.681E+02 -.231E+02 0.985E+01 0.276E+02 -.182E+01 -.186E-04 0.337E-04 0.227E-04
-----------------------------------------------------------------------------------------------
0.214E+02 -.628E+02 0.146E+02 -.284E-13 -.199E-12 0.213E-13 -.214E+02 0.628E+02 -.146E+02 -.973E-05 -.510E-04 0.108E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.26905 9.64932 10.11914 0.937779 -0.385187 0.900086
6.95608 11.31373 9.28584 1.643944 0.063923 0.641469
7.08550 12.69331 9.70388 -0.158783 -0.534060 -0.295260
4.71592 7.82026 11.45134 0.476742 -0.479213 -0.140620
8.47245 10.41414 9.60511 -0.550914 1.526066 -0.342492
4.11312 11.37316 10.35832 -0.693682 1.574279 -0.025172
6.36627 11.35858 8.32561 1.225992 -0.603178 -0.116024
6.98947 13.48966 8.96643 -0.292193 0.108276 0.049868
7.59596 12.94758 10.61487 0.222710 0.148922 0.574290
4.78348 6.81985 11.92355 0.267846 0.233054 -0.135465
4.39904 8.54626 12.20313 -0.004681 0.182300 0.185344
3.95788 7.77635 10.67565 -0.457816 -0.038346 -0.244426
24.63778 9.97805 9.70479 -0.000373 0.000543 0.001173
9.13476 10.36451 8.72718 -0.253927 -0.305364 -0.254272
9.11270 10.89532 10.44249 -1.247861 -0.307212 -0.874857
3.01314 11.34425 10.33408 -0.099567 -0.653997 -0.165342
4.33597 11.91825 11.27742 0.346540 -0.063895 0.514339
4.40868 12.05833 9.56927 0.221024 0.301322 -0.594002
5.98791 8.16142 10.86228 -0.620899 0.114990 0.163329
7.89900 9.19724 10.00069 0.433563 -0.061625 -0.207309
4.73236 10.15139 10.26990 -1.395446 -0.821598 0.365344
-----------------------------------------------------------------------------------
total drift: 0.000611 -0.005569 -0.030072
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -109.8023747134 eV
energy without entropy= -109.8081726188 energy(sigma->0) = -109.80430735
d Force = 0.2056051E+00[ 0.184E+00, 0.227E+00] d Energy = 0.2067821E+00-0.118E-02
d Force = 0.5666104E+01[ 0.579E+01, 0.555E+01] d Ewald = 0.5670144E+01-0.404E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.206782 1 .order -0.205605 -0.227419 -0.183792
(g-gl).g = 0.107E+01 g.g = 0.133E+01 gl.gl = 0.619E+00
g(Force) = 0.133E+01 g(Stress)= 0.000E+00 ortho = 0.152E+00
gamma = 1.72575
trial = 0.14312
opt step = 0.52219 (harmonic = 0.74607) maximal distance =0.14069312
next E = -110.067632 (d E = -0.47204)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 1) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.9624688E-01 (-0.7586778E+01)
number of electron 54.0000015 magnetization 1.9999997
augmentation part 2.4234133 magnetization 0.0484821
free energy = -0.109898614928E+03 energy without entropy= -0.109904412834E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1523672E+00 (-0.1906766E+00)
number of electron 54.0000016 magnetization 1.9999998
augmentation part 2.4331710 magnetization 0.0500217
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8464
0.8464
free energy = -0.110050982108E+03 energy without entropy= -0.110056780013E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.8831686E-02 (-0.5202919E-02)
number of electron 54.0000016 magnetization 1.9999998
augmentation part 2.4281478 magnetization 0.0505917
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0778
1.0778 1.0778
free energy = -0.110042150422E+03 energy without entropy= -0.110047948327E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 4) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) : 0.2592463E-02 (-0.3103620E-02)
number of electron 54.0000016 magnetization 1.9999998
augmentation part 2.4275524 magnetization 0.0507858
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2596
2.1514 1.0165 0.6109
free energy = -0.110039557959E+03 energy without entropy= -0.110045355864E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.5273929E-02 (-0.6238569E-03)
number of electron 54.0000016 magnetization 1.9999998
augmentation part 2.4277732 magnetization 0.0508755
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1609
2.2247 0.9051 0.9051 0.6087
free energy = -0.110044831888E+03 energy without entropy= -0.110050629793E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 6) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1498807E-02 (-0.1913919E-03)
number of electron 54.0000016 magnetization 1.9999998
augmentation part 2.4273775 magnetization 0.0508993
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1849
2.3370 1.1266 1.1266 0.7281 0.6064
free energy = -0.110046330695E+03 energy without entropy= -0.110052128600E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1372417E-02 (-0.3208884E-04)
number of electron 54.0000016 magnetization 1.9999998
augmentation part 2.4273345 magnetization 0.0509484
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1874
2.3541 1.1685 1.1685 0.9836 0.8494 0.6001
free energy = -0.110047703111E+03 energy without entropy= -0.110053501017E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 8) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1029301E-02 (-0.9489693E-05)
number of electron 54.0000016 magnetization 1.9999998
augmentation part 2.4275310 magnetization 0.0509476
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2063
2.4835 1.6528 0.9970 0.9970 1.0136 0.6877 0.6124
free energy = -0.110048732412E+03 energy without entropy= -0.110054530318E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 9) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.5814390E-03 (-0.1439315E-05)
number of electron 54.0000016 magnetization 1.9999998
augmentation part 2.4275438 magnetization 0.0509515
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2040
2.5749 1.7604 1.2381 0.9364 0.9364 0.9035 0.6183 0.6639
free energy = -0.110049313851E+03 energy without entropy= -0.110055111757E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 10) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.4578777E-03 (-0.6612664E-06)
number of electron 54.0000016 magnetization 1.9999998
augmentation part 2.4275197 magnetization 0.0509561
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2037
2.5892 1.8721 1.3583 1.0042 1.0042 0.9438 0.8047 0.6283 0.6283
free energy = -0.110049771729E+03 energy without entropy= -0.110055569634E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 11) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3480811E-03 (-0.3344180E-06)
number of electron 54.0000016 magnetization 1.9999998
augmentation part 2.4275135 magnetization 0.0509589
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2425
2.5775 2.0312 1.7933 0.9850 0.9850 1.0976 0.9731 0.7365 0.6229 0.6229
free energy = -0.110050119810E+03 energy without entropy= -0.110055917715E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 12) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3809111E-03 (-0.4666824E-06)
number of electron 54.0000016 magnetization 1.9999999
augmentation part 2.4275152 magnetization 0.0509630
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3329
3.1683 2.4727 1.8246 1.2477 1.0250 1.0250 0.9786 0.9786 0.6955 0.6226
0.6226
free energy = -0.110050500721E+03 energy without entropy= -0.110056298627E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 13) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3085495E-03 (-0.6296671E-06)
number of electron 54.0000016 magnetization 1.9999999
augmentation part 2.4275193 magnetization 0.0509676
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3998
3.9839 2.5036 1.7002 1.7002 1.0067 1.0067 1.0781 1.0781 0.8156 0.6794
0.6223 0.6223
free energy = -0.110050809271E+03 energy without entropy= -0.110056607176E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 14) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1329764E-03 (-0.2742578E-06)
number of electron 54.0000016 magnetization 1.9999999
augmentation part 2.4275172 magnetization 0.0509702
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5002
5.1302 2.5715 1.9374 1.9374 1.0338 1.0338 1.1412 1.0283 1.0283 0.7569
0.6647 0.6197 0.6197
free energy = -0.110050942247E+03 energy without entropy= -0.110056740152E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 15) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.6082986E-04 (-0.1451702E-06)
number of electron 54.0000016 magnetization 1.9999999
augmentation part 2.4275168 magnetization 0.0509715
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5383
5.8421 2.6254 2.1065 1.7084 1.4154 1.3102 1.0180 1.0180 0.9329 0.9329
0.7336 0.6534 0.6198 0.6198
free energy = -0.110051003077E+03 energy without entropy= -0.110056800982E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 16) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3550770E-04 (-0.5958527E-07)
number of electron 54.0000016 magnetization 1.9999999
augmentation part 2.4275177 magnetization 0.0509717
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5908
6.4399 2.7570 2.3465 1.8162 1.8162 1.2103 1.0442 1.0442 0.9809 0.9809
0.8285 0.7118 0.6162 0.6345 0.6345
free energy = -0.110051038585E+03 energy without entropy= -0.110056836490E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 17) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2757463E-04 (-0.3566315E-07)
number of electron 54.0000016 magnetization 1.9999999
augmentation part 2.4275182 magnetization 0.0509716
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6355
7.0647 3.1379 2.5147 1.7809 1.4968 1.4968 1.3648 1.0187 1.0187 0.9584
0.9584 0.7889 0.6892 0.6158 0.6316 0.6316
free energy = -0.110051066159E+03 energy without entropy= -0.110056864065E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 18) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1474370E-04 (-0.1551014E-07)
number of electron 54.0000016 magnetization 1.9999999
augmentation part 2.4275178 magnetization 0.0509717
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6586
7.4633 3.3685 2.5636 1.8775 1.6944 1.6944 1.2721 1.0527 1.0527 0.9780
0.9780 0.8738 0.7762 0.6775 0.6193 0.6273 0.6273
free energy = -0.110051080903E+03 energy without entropy= -0.110056878808E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 19) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.8370956E-05 (-0.8403805E-08)
number of electron 54.0000016 magnetization 1.9999999
augmentation part 2.4275178 magnetization 0.0509717
free energy = -0.110051089274E+03 energy without entropy= -0.110056887179E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.4361 2 -59.0154 3 -58.5276 4 -59.2447 5 -60.0658
6 -59.6633 7 -41.9729 8 -41.9024 9 -41.8172 10 -41.5956
11 -41.5742 12 -41.5527 13 -20.4872 14 -41.4466 15 -41.4639
16 -42.0781 17 -42.1364 18 -42.1166 19 -80.1592 20 -80.3097
21 -80.8794
E-fermi : -4.1400 XC(G=0): -0.2543 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.0209 1.00000
2 -25.3009 1.00000
3 -24.4926 1.00000
4 -18.9157 1.00000
5 -17.3375 1.00000
6 -16.6613 1.00000
7 -15.8826 1.00000
8 -14.5458 1.00000
9 -13.1633 1.00000
10 -12.1707 1.00000
11 -11.7578 1.00000
12 -11.3313 1.00000
13 -11.2164 1.00000
14 -10.8138 1.00000
15 -10.4607 1.00000
16 -10.2703 1.00000
17 -9.9993 1.00000
18 -9.5614 1.00000
19 -8.9857 1.00000
20 -8.1839 1.00000
21 -7.6496 1.00000
22 -7.5365 1.00000
23 -7.5032 1.00000
24 -7.0633 1.00000
25 -6.8509 1.00000
26 -6.6028 1.00000
27 -6.1708 1.00000
28 -4.3083 1.00000
29 -1.6577 -0.00000
30 -1.3635 -0.00000
31 -0.4626 -0.00000
32 -0.2325 -0.00000
33 -0.1562 -0.00000
34 0.0087 -0.00000
35 0.0520 -0.00000
36 0.1794 -0.00000
37 0.2668 -0.00000
38 0.2726 -0.00000
39 0.3365 -0.00000
40 0.3603 -0.00000
41 0.3706 -0.00000
42 0.3972 -0.00000
43 0.4128 -0.00000
44 0.4638 -0.00000
45 0.5097 -0.00000
46 0.5579 -0.00000
47 0.5687 -0.00000
48 0.5966 -0.00000
49 0.6256 -0.00000
50 0.6557 -0.00000
51 0.6774 -0.00000
52 0.6933 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9787 1.00000
2 -25.2779 1.00000
3 -24.4811 1.00000
4 -18.6135 1.00000
5 -17.3109 1.00000
6 -16.6230 1.00000
7 -15.6705 1.00000
8 -14.2874 1.00000
9 -13.1160 1.00000
10 -12.1113 1.00000
11 -11.6964 1.00000
12 -11.3009 1.00000
13 -11.1872 1.00000
14 -10.7262 1.00000
15 -10.4466 1.00000
16 -10.2500 1.00000
17 -9.9090 1.00000
18 -9.5062 1.00000
19 -8.8445 1.00000
20 -8.0403 1.00000
21 -7.5889 1.00000
22 -7.4411 1.00000
23 -7.0228 1.00000
24 -6.8012 1.00000
25 -6.3412 1.00000
26 -6.1535 1.00000
27 -2.8339 -0.00000
28 -1.3833 -0.00000
29 -1.1999 -0.00000
30 -0.3831 -0.00000
31 -0.1893 -0.00000
32 -0.0832 -0.00000
33 0.0601 -0.00000
34 0.1243 -0.00000
35 0.2214 -0.00000
36 0.2998 -0.00000
37 0.3152 -0.00000
38 0.3791 -0.00000
39 0.4319 -0.00000
40 0.4809 -0.00000
41 0.5071 -0.00000
42 0.5250 -0.00000
43 0.5381 -0.00000
44 0.5436 -0.00000
45 0.5913 -0.00000
46 0.6264 -0.00000
47 0.6475 -0.00000
48 0.6696 -0.00000
49 0.6754 -0.00000
50 0.7257 -0.00000
51 0.7516 -0.00000
52 0.7747 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.707 27.503 0.001 -0.007 -0.005 0.001 -0.012 -0.009
27.503 38.387 0.001 -0.009 -0.006 0.001 -0.017 -0.012
0.001 0.001 4.358 0.004 0.001 8.130 0.006 0.002
-0.007 -0.009 0.004 4.366 0.001 0.006 8.145 0.002
-0.005 -0.006 0.001 0.001 4.361 0.002 0.002 8.136
0.001 0.001 8.130 0.006 0.002 15.179 0.012 0.004
-0.012 -0.017 0.006 8.145 0.002 0.012 15.207 0.005
-0.009 -0.012 0.002 0.002 8.136 0.004 0.005 15.190
pseudopotential strength for first ion, spin component: 2
19.687 27.475 -0.003 -0.004 -0.006 -0.006 -0.008 -0.012
27.475 38.350 -0.004 -0.006 -0.009 -0.008 -0.011 -0.016
-0.003 -0.004 4.349 0.003 -0.001 8.114 0.006 -0.001
-0.004 -0.006 0.003 4.355 0.001 0.006 8.126 0.002
-0.006 -0.009 -0.001 0.001 4.355 -0.001 0.002 8.126
-0.006 -0.008 8.114 0.006 -0.001 15.150 0.011 -0.002
-0.008 -0.011 0.006 8.126 0.002 0.011 15.172 0.003
-0.012 -0.016 -0.001 0.002 8.126 -0.002 0.003 15.171
total augmentation occupancy for first ion, spin component: 1
10.421 -5.433 -1.229 0.729 -0.577 0.474 -0.280 0.195
-5.433 3.119 0.848 -0.467 0.423 -0.295 0.163 -0.122
-1.229 0.848 4.925 -1.186 -0.923 -1.514 0.416 0.355
0.729 -0.467 -1.186 2.367 -0.826 0.418 -0.612 0.293
-0.577 0.423 -0.923 -0.826 6.911 0.356 0.291 -2.317
0.474 -0.295 -1.514 0.418 0.356 0.495 -0.149 -0.133
-0.280 0.163 0.416 -0.612 0.291 -0.149 0.173 -0.106
0.195 -0.122 0.355 0.293 -2.317 -0.133 -0.106 0.808
total augmentation occupancy for first ion, spin component: 2
0.217 -0.181 -0.025 0.010 -0.022 -0.008 0.006 -0.001
-0.181 0.188 0.065 -0.037 0.040 0.003 -0.003 -0.001
-0.025 0.065 0.070 -0.024 0.016 -0.010 0.001 0.003
0.010 -0.037 -0.024 0.054 -0.011 0.002 -0.008 0.001
-0.022 0.040 0.016 -0.011 0.039 0.003 -0.000 -0.014
-0.008 0.003 -0.010 0.002 0.003 0.003 -0.001 -0.001
0.006 -0.003 0.001 -0.008 -0.000 -0.001 0.002 -0.000
-0.001 -0.001 0.003 0.001 -0.014 -0.001 -0.000 0.006
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1412.09497 2617.97576 524.88837 55.96653 -677.32541 -552.85252
Hartree 1911.52282 3082.38553 1476.02664 77.48479 -527.65933 -437.99456
E(xc) -214.42893 -213.95351 -215.23083 -0.03384 -0.31049 -0.08068
Local -3884.46961 -6257.95919 -2583.74164 -133.45924 1199.90820 986.12855
n-local -85.61882 -87.63050 -97.64649 -0.60119 -3.60994 -3.47101
augment 13.63457 13.80961 16.12732 -0.05321 0.70919 0.93211
Kinetic 842.14089 840.92254 874.68891 2.45077 9.00410 4.89576
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.1799649 -3.5056034 -3.9435671 1.7546096 0.7163312 -2.4423553
in kB -0.5580871 -0.4680499 -0.5265245 0.2342663 0.0956408 -0.3260905
external PRESSURE = -0.5175538 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.694E+01 -.909E+01 0.347E+02 0.864E+01 0.893E+01 -.327E+02 -.164E+01 -.125E+00 -.126E+01 0.336E-04 -.604E-04 0.410E-05
-.211E+02 -.721E+02 0.106E+03 0.208E+02 0.707E+02 -.105E+03 0.101E+01 0.142E+01 -.144E+01 -.167E-04 -.551E-04 -.967E-05
-.277E+02 -.198E+03 -.106E+02 0.271E+02 0.199E+03 0.114E+02 0.997E+00 -.102E+01 -.453E+00 -.105E-05 0.518E-05 0.252E-05
0.149E+03 0.146E+03 -.113E+03 -.154E+03 -.147E+03 0.115E+03 0.527E+01 0.148E+01 -.250E+01 0.112E-04 -.513E-05 0.114E-04
-.213E+03 -.788E+02 0.615E+02 0.217E+03 0.841E+02 -.640E+02 -.234E+01 -.504E+01 0.179E+01 -.146E-04 -.102E-03 0.124E-04
0.175E+03 -.168E+03 -.181E+02 -.179E+03 0.175E+03 0.183E+02 0.292E+01 -.581E+01 -.224E+00 -.406E-04 0.157E-04 0.109E-04
0.232E+02 -.171E+02 0.801E+02 -.242E+02 0.167E+02 -.835E+02 0.254E+01 -.565E+00 0.393E+01 -.220E-05 -.104E-04 -.361E-05
0.748E-01 -.700E+02 0.415E+02 -.101E+01 0.742E+02 -.452E+02 0.584E+00 -.423E+01 0.375E+01 -.228E-05 0.105E-04 -.452E-05
-.336E+02 -.489E+02 -.530E+02 0.360E+02 0.504E+02 0.579E+02 -.249E+01 -.167E+01 -.477E+01 0.249E-05 0.374E-05 0.846E-05
0.130E+02 0.760E+02 -.400E+02 -.124E+02 -.811E+02 0.423E+02 -.235E+00 0.507E+01 -.236E+01 0.449E-05 0.386E-06 0.500E-05
0.415E+02 -.139E+02 -.703E+02 -.432E+02 0.174E+02 0.740E+02 0.181E+01 -.352E+01 -.382E+01 0.819E-06 -.241E-05 0.551E-05
0.706E+02 0.350E+02 0.328E+02 -.747E+02 -.352E+02 -.368E+02 0.397E+01 0.275E+00 0.402E+01 0.176E-05 0.136E-05 0.177E-05
0.430E+01 0.281E-01 0.240E+00 -.430E+01 -.284E-01 -.240E+00 0.136E-02 0.720E-03 0.890E-04 -.744E-05 -.218E-05 0.168E-05
-.696E+02 0.514E+01 0.553E+02 0.715E+02 -.562E+01 -.581E+02 -.331E+01 0.838E+00 0.337E+01 -.311E-05 -.125E-04 -.393E-06
-.711E+02 -.277E+02 -.420E+02 0.724E+02 0.291E+02 0.442E+02 -.295E+01 -.152E+01 -.320E+01 0.145E-05 -.104E-04 0.485E-05
0.890E+02 -.156E+02 -.644E-01 -.952E+02 0.149E+02 -.180E+00 0.575E+01 0.179E+00 0.275E-01 -.710E-05 0.371E-06 0.192E-05
0.151E+02 -.561E+02 -.644E+02 -.136E+02 0.594E+02 0.701E+02 -.107E+01 -.306E+01 -.492E+01 -.796E-05 0.493E-06 0.515E-05
0.192E+02 -.635E+02 0.489E+02 -.174E+02 0.678E+02 -.541E+02 -.156E+01 -.375E+01 0.434E+01 -.107E-04 0.443E-06 0.115E-05
-.859E+02 0.241E+03 -.583E+02 0.116E+03 -.260E+03 0.569E+02 -.312E+02 0.185E+02 0.181E+01 0.191E-04 -.327E-04 0.860E-05
-.233E+03 0.233E+03 -.386E+01 0.247E+03 -.270E+03 0.123E+02 -.131E+02 0.381E+02 -.899E+01 -.134E-04 -.663E-04 0.728E-05
0.187E+03 0.394E+02 0.247E+02 -.198E+03 -.688E+02 -.228E+02 0.989E+01 0.282E+02 -.168E+01 0.203E-04 -.665E-04 -.583E-07
-----------------------------------------------------------------------------------------------
0.252E+02 -.637E+02 0.126E+02 0.568E-13 -.142E-13 -.320E-13 -.252E+02 0.637E+02 -.126E+02 -.318E-04 -.388E-03 0.745E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.27060 9.66292 10.14321 0.063763 -0.292937 0.719645
7.05148 11.32176 9.27822 0.668297 0.049491 0.000585
7.08341 12.71605 9.70677 0.429139 -0.193728 0.354442
4.72952 7.80156 11.45871 -0.181842 -0.038408 -0.166801
8.40780 10.44520 9.56692 1.578895 0.198203 -0.659522
4.09539 11.39005 10.36214 -0.622289 1.252884 -0.085143
6.46840 11.40583 8.28541 1.485789 -0.978128 0.540583
6.95514 13.51870 8.97942 -0.353309 -0.013999 -0.004020
7.56836 13.02529 10.63655 -0.021143 -0.133727 0.087442
4.79568 6.80381 11.92184 0.408036 0.048450 -0.066902
4.37951 8.51354 12.22990 0.165575 -0.031449 -0.132548
3.95903 7.74383 10.67997 -0.211281 0.017674 -0.016716
24.63774 9.97808 9.70486 -0.000741 0.000234 0.001263
9.18273 10.24807 8.72642 -1.427041 0.349305 0.534409
9.12041 10.86336 10.40526 -1.646638 -0.176609 -1.037608
3.00800 11.32593 10.34793 -0.463447 -0.532597 -0.215018
4.30793 11.92845 11.27354 0.442702 0.210786 0.813707
4.38139 12.05532 9.56544 0.252913 0.569006 -0.797042
5.98176 8.17874 10.86909 -0.769057 -0.142177 0.400185
7.86442 9.16914 9.99859 0.694370 1.094115 -0.560601
4.71780 10.17536 10.28080 -0.492692 -1.256387 0.289659
-----------------------------------------------------------------------------------
total drift: 0.008503 0.003159 -0.030541
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -110.0510892740 eV
energy without entropy= -110.0568871793 energy(sigma->0) = -110.05302191
d Force = 0.2236669E+00[-0.394E-01, 0.487E+00] d Energy = 0.2487146E+00-0.250E-01
d Force = 0.1581460E+02[ 0.163E+02, 0.153E+02] d Ewald = 0.1590523E+02-0.906E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1908908E+00 (-0.8285519E+00)
number of electron 54.0000013 magnetization 1.9999999
augmentation part 2.4280533 magnetization 0.0509847
free energy = -0.110241971659E+03 energy without entropy= -0.110247769565E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1305573E-01 (-0.1891001E-01)
number of electron 54.0000014 magnetization 1.9999999
augmentation part 2.4236540 magnetization 0.0513108
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8975
0.8975
free energy = -0.110255027394E+03 energy without entropy= -0.110260825299E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 3) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) : 0.1218051E-02 (-0.1082037E-02)
number of electron 54.0000014 magnetization 1.9999999
augmentation part 2.4246208 magnetization 0.0512700
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2731
0.8850 1.6612
free energy = -0.110253809343E+03 energy without entropy= -0.110259607248E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 4) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.4951377E-03 (-0.4013088E-03)
number of electron 54.0000014 magnetization 1.9999999
augmentation part 2.4257989 magnetization 0.0513095
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2362
1.9758 0.8663 0.8663
free energy = -0.110254304481E+03 energy without entropy= -0.110260102386E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3531383E-03 (-0.6524407E-04)
number of electron 54.0000014 magnetization 1.9999999
augmentation part 2.4251339 magnetization 0.0513398
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2385
2.2816 1.0064 1.0064 0.6597
free energy = -0.110254657619E+03 energy without entropy= -0.110260455524E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 6) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.2007058E-03 (-0.1239326E-04)
number of electron 54.0000014 magnetization 1.9999999
augmentation part 2.4248626 magnetization 0.0513510
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2064
2.4126 1.1131 1.1131 0.7554 0.6381
free energy = -0.110254858325E+03 energy without entropy= -0.110260656230E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 7) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.4948404E-04 (-0.1351094E-05)
number of electron 54.0000014 magnetization 1.9999999
augmentation part 2.4250051 magnetization 0.0513552
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2092
2.4274 1.2159 1.2159 0.8939 0.8939 0.6081
free energy = -0.110254907809E+03 energy without entropy= -0.110260705714E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 8) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3692672E-04 (-0.8555794E-06)
number of electron 54.0000014 magnetization 1.9999999
augmentation part 2.4250767 magnetization 0.0513583
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2392
2.5615 1.5544 1.3233 0.9563 0.9563 0.7092 0.6131
free energy = -0.110254944736E+03 energy without entropy= -0.110260742641E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 9) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2473351E-04 (-0.2817000E-06)
number of electron 54.0000014 magnetization 1.9999999
augmentation part 2.4250642 magnetization 0.0513594
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2393
2.6139 1.7506 1.3951 0.9504 0.9504 0.9467 0.6938 0.6139
free energy = -0.110254969469E+03 energy without entropy= -0.110260767374E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 10) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2781899E-04 (-0.1223506E-06)
number of electron 54.0000014 magnetization 2.0000000
augmentation part 2.4250560 magnetization 0.0513593
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2665
2.6171 2.0631 1.3335 1.3335 0.9707 0.9707 0.8183 0.6761 0.6153
free energy = -0.110254997288E+03 energy without entropy= -0.110260795194E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 11) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3393904E-04 (-0.1210993E-06)
number of electron 54.0000014 magnetization 2.0000000
augmentation part 2.4250476 magnetization 0.0513600
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3060
2.6859 2.3149 1.7788 1.3464 0.9566 0.9566 0.9475 0.7950 0.6177 0.6601
free energy = -0.110255031227E+03 energy without entropy= -0.110260829133E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 12) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3124184E-04 (-0.1247156E-06)
number of electron 54.0000014 magnetization 2.0000000
augmentation part 2.4250443 magnetization 0.0513619
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4357
3.8710 2.5544 1.9205 1.4133 0.9800 0.9800 1.0406 1.0406 0.7241 0.6199
0.6483
free energy = -0.110255062469E+03 energy without entropy= -0.110260860374E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 13) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1764857E-04 (-0.9484674E-07)
number of electron 54.0000014 magnetization 2.0000000
augmentation part 2.4250466 magnetization 0.0513631
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4428
4.4124 2.5817 1.8539 1.5207 1.1308 1.1308 0.9366 0.9366 0.8345 0.7148
0.6235 0.6376
free energy = -0.110255080118E+03 energy without entropy= -0.110260878023E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 14) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.8092793E-05 (-0.4185543E-07)
number of electron 54.0000014 magnetization 2.0000000
augmentation part 2.4250466 magnetization 0.0513631
free energy = -0.110255088210E+03 energy without entropy= -0.110260886116E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.4177 2 -59.0059 3 -58.5370 4 -59.2315 5 -60.0020
6 -59.6789 7 -41.9518 8 -41.8578 9 -41.8159 10 -41.5815
11 -41.5171 12 -41.5062 13 -20.2255 14 -41.5354 15 -41.5650
16 -42.1412 17 -42.1646 18 -42.1572 19 -80.1694 20 -80.2675
21 -80.8014
E-fermi : -4.1594 XC(G=0): -0.2636 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8569 1.00000
2 -25.2063 1.00000
3 -24.5260 1.00000
4 -18.9441 1.00000
5 -17.3128 1.00000
6 -16.6653 1.00000
7 -15.9533 1.00000
8 -14.5166 1.00000
9 -13.0614 1.00000
10 -12.1403 1.00000
11 -11.7698 1.00000
12 -11.2935 1.00000
13 -11.1706 1.00000
14 -10.8296 1.00000
15 -10.4621 1.00000
16 -10.2549 1.00000
17 -9.9831 1.00000
18 -9.5783 1.00000
19 -8.9535 1.00000
20 -8.2673 1.00000
21 -7.6700 1.00000
22 -7.5366 1.00000
23 -7.5006 1.00000
24 -7.0427 1.00000
25 -6.8479 1.00000
26 -6.5820 1.00000
27 -6.1687 1.00000
28 -4.3278 1.00000
29 -1.5938 -0.00000
30 -1.3897 -0.00000
31 -0.4709 -0.00000
32 -0.2297 -0.00000
33 -0.1321 -0.00000
34 0.0024 -0.00000
35 0.0513 -0.00000
36 0.1814 -0.00000
37 0.2555 -0.00000
38 0.2600 -0.00000
39 0.3261 -0.00000
40 0.3475 -0.00000
41 0.3670 -0.00000
42 0.3933 -0.00000
43 0.4123 -0.00000
44 0.4570 -0.00000
45 0.5025 -0.00000
46 0.5488 -0.00000
47 0.5594 -0.00000
48 0.5990 -0.00000
49 0.6114 -0.00000
50 0.6408 -0.00000
51 0.6738 -0.00000
52 0.6814 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8169 1.00000
2 -25.1801 1.00000
3 -24.5135 1.00000
4 -18.6536 1.00000
5 -17.2877 1.00000
6 -16.6168 1.00000
7 -15.7440 1.00000
8 -14.2547 1.00000
9 -13.0172 1.00000
10 -12.0823 1.00000
11 -11.7114 1.00000
12 -11.2640 1.00000
13 -11.1412 1.00000
14 -10.7471 1.00000
15 -10.4503 1.00000
16 -10.2351 1.00000
17 -9.8890 1.00000
18 -9.5177 1.00000
19 -8.8109 1.00000
20 -8.1330 1.00000
21 -7.6132 1.00000
22 -7.4370 1.00000
23 -7.0096 1.00000
24 -6.7912 1.00000
25 -6.3184 1.00000
26 -6.1463 1.00000
27 -2.8320 -0.00000
28 -1.3650 -0.00000
29 -1.1799 -0.00000
30 -0.3935 -0.00000
31 -0.1828 -0.00000
32 -0.0685 -0.00000
33 0.0560 -0.00000
34 0.1233 -0.00000
35 0.2152 -0.00000
36 0.2931 -0.00000
37 0.3080 -0.00000
38 0.3692 -0.00000
39 0.4233 -0.00000
40 0.4790 -0.00000
41 0.4971 -0.00000
42 0.5222 -0.00000
43 0.5298 -0.00000
44 0.5378 -0.00000
45 0.5774 -0.00000
46 0.6170 -0.00000
47 0.6382 -0.00000
48 0.6552 -0.00000
49 0.6697 -0.00000
50 0.7167 -0.00000
51 0.7507 -0.00000
52 0.7722 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.704 27.499 0.001 -0.006 -0.004 0.002 -0.011 -0.008
27.499 38.381 0.002 -0.008 -0.006 0.003 -0.015 -0.011
0.001 0.002 4.357 0.003 0.001 8.130 0.006 0.002
-0.006 -0.008 0.003 4.365 0.001 0.006 8.144 0.003
-0.004 -0.006 0.001 0.001 4.360 0.002 0.003 8.134
0.002 0.003 8.130 0.006 0.002 15.178 0.012 0.004
-0.011 -0.015 0.006 8.144 0.003 0.012 15.205 0.005
-0.008 -0.011 0.002 0.003 8.134 0.004 0.005 15.187
pseudopotential strength for first ion, spin component: 2
19.684 27.471 -0.003 -0.003 -0.006 -0.005 -0.006 -0.011
27.471 38.344 -0.004 -0.005 -0.008 -0.007 -0.009 -0.016
-0.003 -0.004 4.348 0.003 -0.000 8.113 0.006 -0.001
-0.003 -0.005 0.003 4.355 0.001 0.006 8.125 0.002
-0.006 -0.008 -0.000 0.001 4.355 -0.001 0.002 8.125
-0.005 -0.007 8.113 0.006 -0.001 15.148 0.011 -0.002
-0.006 -0.009 0.006 8.125 0.002 0.011 15.170 0.003
-0.011 -0.016 -0.001 0.002 8.125 -0.002 0.003 15.168
total augmentation occupancy for first ion, spin component: 1
10.327 -5.374 -1.366 0.708 -0.528 0.526 -0.272 0.177
-5.374 3.084 0.931 -0.454 0.392 -0.324 0.158 -0.112
-1.366 0.931 4.881 -1.170 -0.885 -1.500 0.412 0.340
0.708 -0.454 -1.170 2.356 -0.838 0.414 -0.609 0.298
-0.528 0.392 -0.885 -0.838 6.865 0.341 0.296 -2.297
0.526 -0.324 -1.500 0.414 0.341 0.491 -0.148 -0.127
-0.272 0.158 0.412 -0.609 0.296 -0.148 0.171 -0.108
0.177 -0.112 0.340 0.298 -2.297 -0.127 -0.108 0.800
total augmentation occupancy for first ion, spin component: 2
0.216 -0.178 -0.025 0.010 -0.019 -0.009 0.006 -0.002
-0.178 0.184 0.067 -0.035 0.037 0.003 -0.003 -0.000
-0.025 0.067 0.075 -0.024 0.017 -0.010 0.001 0.003
0.010 -0.035 -0.024 0.053 -0.010 0.002 -0.009 0.001
-0.019 0.037 0.017 -0.010 0.041 0.003 0.000 -0.015
-0.009 0.003 -0.010 0.002 0.003 0.003 -0.001 -0.001
0.006 -0.003 0.001 -0.009 0.000 -0.001 0.002 -0.000
-0.002 -0.000 0.003 0.001 -0.015 -0.001 -0.000 0.006
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1406.13876 2612.46949 526.91981 55.93304 -675.53600 -557.32714
Hartree 1904.91417 3081.06234 1475.42213 77.40819 -526.67286 -441.28086
E(xc) -214.43977 -213.95541 -215.22003 -0.04800 -0.30730 -0.08526
Local -3871.58107 -6252.04908 -2584.68693 -132.83411 1197.07822 993.78919
n-local -85.68081 -87.63783 -97.71584 -0.54496 -3.60340 -3.57128
augment 13.60356 13.79468 16.09458 -0.10027 0.71537 0.94360
Kinetic 842.16506 841.13650 874.39387 2.18040 8.98273 5.42848
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.9359492 -4.2351664 -3.8482451 1.9942882 0.6567580 -2.1032772
in kB -0.5255074 -0.5654573 -0.5137976 0.2662669 0.0876869 -0.2808186
external PRESSURE = -0.5349208 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.680E+01 -.129E+02 0.314E+02 0.851E+01 0.124E+02 -.296E+02 -.175E+01 0.351E+00 -.124E+01 -.243E-04 0.138E-03 0.813E-04
-.196E+02 -.740E+02 0.105E+03 0.190E+02 0.727E+02 -.104E+03 0.862E+00 0.143E+01 -.131E+01 -.529E-04 0.876E-04 0.583E-04
-.263E+02 -.197E+03 -.112E+02 0.257E+02 0.198E+03 0.119E+02 0.103E+01 -.866E+00 -.499E+00 -.428E-04 0.116E-03 0.828E-04
0.150E+03 0.147E+03 -.113E+03 -.156E+03 -.149E+03 0.116E+03 0.528E+01 0.159E+01 -.248E+01 0.301E-04 0.227E-03 0.105E-03
-.212E+03 -.760E+02 0.637E+02 0.216E+03 0.809E+02 -.661E+02 -.244E+01 -.514E+01 0.198E+01 0.723E-04 0.376E-04 0.342E-04
0.171E+03 -.166E+03 -.165E+02 -.174E+03 0.172E+03 0.166E+02 0.300E+01 -.600E+01 -.147E+00 -.508E-04 0.174E-03 0.102E-03
0.228E+02 -.170E+02 0.803E+02 -.239E+02 0.166E+02 -.837E+02 0.252E+01 -.567E+00 0.399E+01 -.695E-05 0.225E-04 0.237E-04
0.102E+01 -.697E+02 0.411E+02 -.201E+01 0.737E+02 -.447E+02 0.656E+00 -.417E+01 0.368E+01 -.222E-04 0.586E-04 0.616E-05
-.328E+02 -.492E+02 -.530E+02 0.352E+02 0.508E+02 0.578E+02 -.241E+01 -.175E+01 -.476E+01 -.496E-05 0.407E-04 0.486E-04
0.127E+02 0.763E+02 -.400E+02 -.120E+02 -.814E+02 0.423E+02 -.265E+00 0.509E+01 -.237E+01 0.348E-04 0.928E-04 0.224E-05
0.417E+02 -.136E+02 -.703E+02 -.433E+02 0.170E+02 0.739E+02 0.181E+01 -.346E+01 -.380E+01 0.353E-04 0.376E-04 -.228E-04
0.705E+02 0.351E+02 0.328E+02 -.747E+02 -.354E+02 -.367E+02 0.396E+01 0.285E+00 0.398E+01 0.665E-04 0.812E-04 0.686E-04
0.430E+01 0.284E-01 0.241E+00 -.430E+01 -.288E-01 -.241E+00 0.133E-02 0.768E-03 0.103E-03 0.160E-04 0.663E-05 0.226E-05
-.705E+02 0.701E+01 0.553E+02 0.726E+02 -.760E+01 -.584E+02 -.343E+01 0.106E+01 0.339E+01 0.689E-04 -.136E-04 -.858E-05
-.720E+02 -.277E+02 -.430E+02 0.737E+02 0.292E+02 0.456E+02 -.307E+01 -.154E+01 -.342E+01 0.546E-04 0.766E-05 0.462E-04
0.890E+02 -.144E+02 -.318E-01 -.953E+02 0.136E+02 -.204E+00 0.581E+01 0.377E+00 0.230E-01 -.400E-04 0.775E-04 0.301E-04
0.146E+02 -.553E+02 -.643E+02 -.131E+02 0.585E+02 0.699E+02 -.112E+01 -.295E+01 -.496E+01 -.219E-04 0.760E-04 0.596E-04
0.186E+02 -.625E+02 0.493E+02 -.168E+02 0.666E+02 -.544E+02 -.161E+01 -.366E+01 0.439E+01 -.227E-04 0.698E-04 0.631E-05
-.877E+02 0.239E+03 -.577E+02 0.118E+03 -.257E+03 0.559E+02 -.311E+02 0.182E+02 0.212E+01 -.125E-03 0.272E-03 0.218E-03
-.232E+03 0.233E+03 -.343E+01 0.246E+03 -.269E+03 0.113E+02 -.136E+02 0.373E+02 -.844E+01 0.112E-03 -.771E-04 0.765E-04
0.189E+03 0.349E+02 0.251E+02 -.200E+03 -.634E+02 -.229E+02 0.109E+02 0.278E+02 -.189E+01 -.352E-04 0.349E-04 0.157E-03
-----------------------------------------------------------------------------------------------
0.250E+02 -.635E+02 0.117E+02 -.284E-13 -.171E-12 -.110E-12 -.250E+02 0.635E+02 -.118E+02 0.405E-04 0.157E-02 0.118E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.27168 9.66343 10.15717 -0.048506 -0.175824 0.569224
7.08377 11.32440 9.27621 0.324886 0.203454 -0.061321
7.08740 12.72002 9.71128 0.480831 -0.053093 0.232640
4.73120 7.79620 11.45889 -0.438181 0.017898 -0.053698
8.40738 10.45551 9.54985 1.377718 -0.222860 -0.411621
4.08413 11.40775 10.36225 -0.190167 0.519859 -0.068351
6.51110 11.40800 8.28049 1.404811 -0.994313 0.546874
6.94233 13.52623 8.98281 -0.335311 -0.152261 0.102759
7.56084 13.04443 10.64320 -0.020719 -0.178857 0.063233
4.80321 6.80008 11.92068 0.400915 -0.010239 -0.046665
4.37610 8.50455 12.23558 0.167410 -0.083678 -0.192602
3.95711 7.73542 10.68093 -0.175981 0.019579 0.026271
24.63773 9.97808 9.70490 -0.000793 0.000177 0.000548
9.18034 10.22097 8.73186 -1.291858 0.472409 0.284142
9.10505 10.85305 10.38445 -1.363597 0.010688 -0.811882
3.00174 11.31546 10.34932 -0.510234 -0.407685 -0.211976
4.30520 11.93337 11.28111 0.386256 0.215245 0.682141
4.37685 12.06053 9.55601 0.210501 0.517828 -0.700356
5.97201 8.18182 10.87512 -0.449997 -0.147986 0.321782
7.86261 9.17327 9.99211 0.617633 1.024830 -0.522964
4.70874 10.16843 10.28674 -0.545614 -0.575173 0.251821
-----------------------------------------------------------------------------------
total drift: 0.009517 0.004754 -0.014604
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -110.2550882104 eV
energy without entropy= -110.2608861157 energy(sigma->0) = -110.25702085
d Force = 0.2035896E+00[ 0.168E+00, 0.240E+00] d Energy = 0.2039989E+00-0.409E-03
d Force = 0.9431533E+01[ 0.939E+01, 0.947E+01] d Ewald = 0.9431135E+01 0.397E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.203999 1 .order -0.203590 -0.239616 -0.167564
(g-gl).g = 0.608E+00 g.g = 0.114E+01 gl.gl = 0.133E+01
g(Force) = 0.114E+01 g(Stress)= 0.000E+00 ortho =-0.104E+00
gamma = 0.45786
trial = 0.21894
opt step = 0.67939 (harmonic = 0.72810) maximal distance =0.13250849
next E = -110.435100 (d E = -0.38401)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1284869E+00 (-0.3667532E+01)
number of electron 53.9999982 magnetization 2.0000000
augmentation part 2.4238169 magnetization 0.0516292
free energy = -0.110383567036E+03 energy without entropy= -0.110389364941E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 2) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.6209812E-01 (-0.8599009E-01)
number of electron 53.9999982 magnetization 2.0000000
augmentation part 2.4186071 magnetization 0.0522511
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8931
0.8931
free energy = -0.110445665153E+03 energy without entropy= -0.110451463059E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 3) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) : 0.7611559E-02 (-0.4911848E-02)
number of electron 53.9999983 magnetization 2.0000000
augmentation part 2.4193521 magnetization 0.0520737
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2496
0.9162 1.5830
free energy = -0.110438053595E+03 energy without entropy= -0.110443851500E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 4) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1375688E-02 (-0.1847357E-02)
number of electron 53.9999983 magnetization 2.0000000
augmentation part 2.4210427 magnetization 0.0521126
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2385
1.9444 0.8855 0.8855
free energy = -0.110439429283E+03 energy without entropy= -0.110445227189E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 5) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1260540E-02 (-0.2912780E-03)
number of electron 53.9999983 magnetization 2.0000000
augmentation part 2.4196589 magnetization 0.0521716
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2350
2.2739 1.0038 1.0038 0.6585
free energy = -0.110440689823E+03 energy without entropy= -0.110446487728E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 6) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.6791566E-03 (-0.4719592E-04)
number of electron 53.9999983 magnetization 2.0000000
augmentation part 2.4192528 magnetization 0.0521883
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2172
2.4171 1.1296 1.1296 0.7796 0.6300
free energy = -0.110441368979E+03 energy without entropy= -0.110447166885E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1419128E-03 (-0.7353927E-05)
number of electron 53.9999983 magnetization 2.0000000
augmentation part 2.4196162 magnetization 0.0521926
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2104
2.4325 1.2388 1.2388 0.8739 0.8739 0.6047
free energy = -0.110441510892E+03 energy without entropy= -0.110447308798E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 8) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1129101E-03 (-0.2833032E-05)
number of electron 53.9999983 magnetization 2.0000000
augmentation part 2.4196665 magnetization 0.0521997
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2469
2.5485 1.6572 1.2154 0.9892 0.9892 0.7202 0.6087
free energy = -0.110441623802E+03 energy without entropy= -0.110447421708E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 9) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.6656056E-04 (-0.9784653E-06)
number of electron 53.9999983 magnetization 2.0000000
augmentation part 2.4196405 magnetization 0.0522042
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2373
2.6030 1.9225 1.1193 1.1193 0.9148 0.9148 0.6104 0.6944
free energy = -0.110441690363E+03 energy without entropy= -0.110447488268E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 10) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.7910561E-04 (-0.3859306E-06)
number of electron 53.9999983 magnetization 2.0000000
augmentation part 2.4196555 magnetization 0.0522041
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2496
2.6188 2.0388 1.2705 1.2705 0.9799 0.9799 0.8026 0.6724 0.6129
free energy = -0.110441769469E+03 energy without entropy= -0.110447567374E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 11) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.7915037E-04 (-0.3055440E-06)
number of electron 53.9999983 magnetization 2.0000000
augmentation part 2.4196551 magnetization 0.0522038
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2630
2.6555 2.0508 1.7782 1.1874 0.9433 0.9433 0.8963 0.8963 0.6155 0.6631
free energy = -0.110441848619E+03 energy without entropy= -0.110447646524E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 12) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.8097110E-04 (-0.4395363E-06)
number of electron 53.9999983 magnetization 2.0000000
augmentation part 2.4196436 magnetization 0.0522061
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3699
3.2961 2.5423 1.9024 1.2929 0.9936 0.9936 1.0335 1.0335 0.7222 0.6212
0.6380
free energy = -0.110441929590E+03 energy without entropy= -0.110447727495E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 13) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.5176911E-04 (-0.3288940E-06)
number of electron 53.9999983 magnetization 2.0000000
augmentation part 2.4196340 magnetization 0.0522090
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4264
4.2687 2.5796 1.8745 1.4405 1.1138 1.1138 0.9298 0.9298 0.9119 0.7006
0.6267 0.6267
free energy = -0.110441981359E+03 energy without entropy= -0.110447779265E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 14) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2572408E-04 (-0.1562414E-06)
number of electron 53.9999983 magnetization 2.0000000
augmentation part 2.4196399 magnetization 0.0522102
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4515
4.9109 2.5793 1.9819 1.2589 1.2589 1.2168 0.9762 0.9762 0.9704 0.8159
0.6776 0.6230 0.6230
free energy = -0.110442007083E+03 energy without entropy= -0.110447804989E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 15) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1366875E-04 (-0.7954704E-07)
number of electron 53.9999983 magnetization 2.0000000
augmentation part 2.4196440 magnetization 0.0522095
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5166
5.5769 2.5760 2.1222 1.5026 1.5026 1.1937 1.1937 0.9719 0.9719 0.9764
0.7449 0.6594 0.6204 0.6204
free energy = -0.110442020752E+03 energy without entropy= -0.110447818657E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 16) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1535055E-04 (-0.7093494E-07)
number of electron 53.9999983 magnetization 2.0000000
augmentation part 2.4196443 magnetization 0.0522093
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6010
6.5774 2.8157 2.5051 1.8772 1.2343 1.2343 1.2804 0.9972 0.9972 0.9442
0.9442 0.7170 0.6520 0.6190 0.6190
free energy = -0.110442036103E+03 energy without entropy= -0.110447834008E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 17) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.8127008E-05 (-0.4058664E-07)
number of electron 53.9999983 magnetization 2.0000000
augmentation part 2.4196443 magnetization 0.0522093
free energy = -0.110442044230E+03 energy without entropy= -0.110447842135E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3941 2 -58.9957 3 -58.5624 4 -59.2118 5 -59.8810
6 -59.7245 7 -41.9036 8 -41.7634 9 -41.8034 10 -41.5566
11 -41.4023 12 -41.4147 13 -18.7600 14 -41.7053 15 -41.8110
16 -42.2507 17 -42.2189 18 -42.2357 19 -80.2032 20 -80.1988
21 -80.6600
E-fermi : -4.1784 XC(G=0): -0.2655 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6385 1.00000
2 -24.9788 1.00000
3 -24.5702 1.00000
4 -19.0226 1.00000
5 -17.2681 1.00000
6 -16.6983 1.00000
7 -16.0818 1.00000
8 -14.4812 1.00000
9 -12.8850 1.00000
10 -12.0874 1.00000
11 -11.7932 1.00000
12 -11.2305 1.00000
13 -11.1009 1.00000
14 -10.8653 1.00000
15 -10.4788 1.00000
16 -10.2162 1.00000
17 -9.9397 1.00000
18 -9.6232 1.00000
19 -8.9205 1.00000
20 -8.3864 1.00000
21 -7.7085 1.00000
22 -7.5365 1.00000
23 -7.5044 1.00000
24 -6.9983 1.00000
25 -6.8283 1.00000
26 -6.5356 1.00000
27 -6.1667 1.00000
28 -4.3468 1.00000
29 -1.5991 -0.00000
30 -1.3504 -0.00000
31 -0.4858 -0.00000
32 -0.2223 -0.00000
33 -0.0936 -0.00000
34 0.0065 -0.00000
35 0.0518 -0.00000
36 0.1892 -0.00000
37 0.2513 -0.00000
38 0.2621 -0.00000
39 0.3235 -0.00000
40 0.3416 -0.00000
41 0.3625 -0.00000
42 0.3912 -0.00000
43 0.4090 -0.00000
44 0.4571 -0.00000
45 0.5040 -0.00000
46 0.5447 -0.00000
47 0.5546 -0.00000
48 0.5919 -0.00000
49 0.6098 -0.00000
50 0.6315 -0.00000
51 0.6734 -0.00000
52 0.6775 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6073 1.00000
2 -24.9429 1.00000
3 -24.5515 1.00000
4 -18.7680 1.00000
5 -17.2453 1.00000
6 -16.6173 1.00000
7 -15.8796 1.00000
8 -14.2196 1.00000
9 -12.8455 1.00000
10 -12.0296 1.00000
11 -11.7423 1.00000
12 -11.2019 1.00000
13 -11.0668 1.00000
14 -10.7973 1.00000
15 -10.4707 1.00000
16 -10.1972 1.00000
17 -9.8419 1.00000
18 -9.5448 1.00000
19 -8.7768 1.00000
20 -8.2779 1.00000
21 -7.6538 1.00000
22 -7.4398 1.00000
23 -6.9745 1.00000
24 -6.7608 1.00000
25 -6.2702 1.00000
26 -6.1224 1.00000
27 -2.8288 -0.00000
28 -1.4124 -0.00000
29 -1.0879 -0.00000
30 -0.4101 -0.00000
31 -0.1734 -0.00000
32 -0.0349 -0.00000
33 0.0623 -0.00000
34 0.1206 -0.00000
35 0.2192 -0.00000
36 0.2949 -0.00000
37 0.3108 -0.00000
38 0.3633 -0.00000
39 0.4246 -0.00000
40 0.4686 -0.00000
41 0.4903 -0.00000
42 0.5173 -0.00000
43 0.5249 -0.00000
44 0.5339 -0.00000
45 0.5692 -0.00000
46 0.6094 -0.00000
47 0.6365 -0.00000
48 0.6566 -0.00000
49 0.6732 -0.00000
50 0.7161 -0.00000
51 0.7328 -0.00000
52 0.7733 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.700 27.493 0.002 -0.004 -0.003 0.004 -0.008 -0.007
27.493 38.373 0.003 -0.006 -0.005 0.006 -0.011 -0.009
0.002 0.003 4.357 0.003 0.001 8.129 0.006 0.003
-0.004 -0.006 0.003 4.364 0.001 0.006 8.142 0.003
-0.003 -0.005 0.001 0.001 4.358 0.003 0.003 8.131
0.004 0.006 8.129 0.006 0.003 15.176 0.011 0.005
-0.008 -0.011 0.006 8.142 0.003 0.011 15.201 0.005
-0.007 -0.009 0.003 0.003 8.131 0.005 0.005 15.181
pseudopotential strength for first ion, spin component: 2
19.680 27.465 -0.002 -0.002 -0.005 -0.004 -0.004 -0.010
27.465 38.335 -0.003 -0.003 -0.007 -0.005 -0.006 -0.014
-0.002 -0.003 4.348 0.003 -0.000 8.112 0.006 -0.001
-0.002 -0.003 0.003 4.354 0.001 0.006 8.123 0.002
-0.005 -0.007 -0.000 0.001 4.353 -0.001 0.002 8.122
-0.004 -0.005 8.112 0.006 -0.001 15.145 0.011 -0.001
-0.004 -0.006 0.006 8.123 0.002 0.011 15.166 0.003
-0.010 -0.014 -0.001 0.002 8.122 -0.001 0.003 15.163
total augmentation occupancy for first ion, spin component: 1
10.134 -5.255 -1.637 0.665 -0.434 0.628 -0.255 0.142
-5.255 3.015 1.094 -0.427 0.333 -0.382 0.149 -0.091
-1.637 1.094 4.797 -1.135 -0.801 -1.475 0.404 0.306
0.665 -0.427 -1.135 2.336 -0.865 0.405 -0.602 0.309
-0.434 0.333 -0.801 -0.865 6.756 0.307 0.308 -2.250
0.628 -0.382 -1.475 0.405 0.307 0.484 -0.146 -0.113
-0.255 0.149 0.404 -0.602 0.308 -0.146 0.169 -0.113
0.142 -0.091 0.306 0.309 -2.250 -0.113 -0.113 0.782
total augmentation occupancy for first ion, spin component: 2
0.218 -0.176 -0.025 0.008 -0.013 -0.009 0.005 -0.003
-0.176 0.180 0.072 -0.030 0.032 0.003 -0.002 0.000
-0.025 0.072 0.085 -0.024 0.019 -0.011 0.001 0.002
0.008 -0.030 -0.024 0.052 -0.009 0.002 -0.009 0.001
-0.013 0.032 0.019 -0.009 0.043 0.003 0.001 -0.016
-0.009 0.003 -0.011 0.002 0.003 0.003 -0.001 -0.001
0.005 -0.002 0.001 -0.009 0.001 -0.001 0.002 -0.001
-0.003 0.000 0.002 0.001 -0.016 -0.001 -0.001 0.007
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1393.37559 2601.57256 530.98720 55.25124 -671.75766 -566.67403
Hartree 1890.73005 3077.93328 1474.38416 77.28593 -524.49538 -448.12061
E(xc) -214.44738 -213.94584 -215.18793 -0.07904 -0.30144 -0.09737
Local -3843.79042 -6239.58449 -2586.92157 -131.27674 1190.95256 1009.80909
n-local -85.75902 -87.54821 -97.75941 -0.41296 -3.56729 -3.79998
augment 13.52626 13.75122 16.01595 -0.19507 0.72735 0.96768
Kinetic 842.47646 841.41843 873.89983 1.57670 8.88792 6.65189
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9443151 -5.4589083 -3.6376162 2.1500580 0.4460577 -1.2633267
in kB -0.3931096 -0.7288449 -0.4856755 0.2870645 0.0595553 -0.1686728
external PRESSURE = -0.5358767 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.692E+01 -.207E+02 0.246E+02 0.856E+01 0.195E+02 -.231E+02 -.190E+01 0.129E+01 -.121E+01 -.168E-04 -.495E-04 0.691E-05
-.161E+02 -.790E+02 0.102E+03 0.149E+02 0.783E+02 -.102E+03 0.439E+00 0.153E+01 -.115E+01 -.118E-05 -.173E-03 0.613E-04
-.234E+02 -.195E+03 -.123E+02 0.229E+02 0.196E+03 0.129E+02 0.109E+01 -.603E+00 -.604E+00 -.577E-04 -.388E-04 0.271E-04
0.153E+03 0.150E+03 -.114E+03 -.159E+03 -.151E+03 0.116E+03 0.528E+01 0.181E+01 -.243E+01 0.493E-04 0.820E-04 -.410E-05
-.212E+03 -.697E+02 0.689E+02 0.216E+03 0.739E+02 -.712E+02 -.257E+01 -.545E+01 0.242E+01 -.384E-04 -.339E-04 0.247E-04
0.163E+03 -.162E+03 -.135E+02 -.165E+03 0.168E+03 0.135E+02 0.311E+01 -.632E+01 -.186E-02 -.261E-04 0.594E-04 0.135E-04
0.219E+02 -.169E+02 0.807E+02 -.231E+02 0.165E+02 -.843E+02 0.246E+01 -.568E+00 0.412E+01 -.146E-04 -.271E-04 0.139E-04
0.293E+01 -.690E+02 0.403E+02 -.400E+01 0.726E+02 -.435E+02 0.794E+00 -.403E+01 0.353E+01 -.137E-04 0.480E-05 0.836E-05
-.310E+02 -.499E+02 -.528E+02 0.333E+02 0.515E+02 0.575E+02 -.225E+01 -.190E+01 -.471E+01 -.894E-05 -.240E-08 0.449E-05
0.119E+02 0.769E+02 -.400E+02 -.111E+02 -.821E+02 0.424E+02 -.331E+00 0.513E+01 -.239E+01 0.144E-04 0.399E-04 -.844E-06
0.419E+02 -.129E+02 -.704E+02 -.436E+02 0.161E+02 0.738E+02 0.181E+01 -.334E+01 -.376E+01 0.903E-05 0.445E-05 -.720E-05
0.704E+02 0.355E+02 0.327E+02 -.745E+02 -.358E+02 -.365E+02 0.393E+01 0.309E+00 0.391E+01 0.280E-04 0.308E-04 0.152E-04
0.430E+01 0.290E-01 0.243E+00 -.431E+01 -.296E-01 -.243E+00 0.129E-02 0.842E-03 0.128E-03 0.913E-05 0.203E-05 0.916E-06
-.722E+02 0.111E+02 0.551E+02 0.748E+02 -.119E+02 -.587E+02 -.362E+01 0.156E+01 0.333E+01 -.216E-04 -.779E-05 0.320E-04
-.740E+02 -.275E+02 -.450E+02 0.766E+02 0.294E+02 0.488E+02 -.334E+01 -.154E+01 -.392E+01 -.220E-04 -.285E-04 -.258E-04
0.887E+02 -.119E+02 0.326E-01 -.951E+02 0.109E+02 -.249E+00 0.587E+01 0.799E+00 0.118E-01 0.397E-04 0.185E-04 0.911E-05
0.135E+02 -.537E+02 -.640E+02 -.120E+02 0.566E+02 0.694E+02 -.123E+01 -.273E+01 -.502E+01 -.228E-04 -.131E-04 -.304E-04
0.174E+02 -.603E+02 0.501E+02 -.156E+02 0.641E+02 -.551E+02 -.170E+01 -.346E+01 0.450E+01 -.202E-04 -.259E-04 0.404E-04
-.915E+02 0.233E+03 -.565E+02 0.123E+03 -.251E+03 0.539E+02 -.310E+02 0.176E+02 0.277E+01 -.412E-04 -.235E-04 -.356E-04
-.228E+03 0.233E+03 -.251E+01 0.243E+03 -.268E+03 0.931E+01 -.145E+02 0.356E+02 -.723E+01 0.299E-04 0.170E-03 -.403E-04
0.191E+03 0.261E+02 0.258E+02 -.204E+03 -.526E+02 -.234E+02 0.129E+02 0.270E+02 -.225E+01 0.463E-04 0.158E-03 -.422E-04
-----------------------------------------------------------------------------------------------
0.248E+02 -.627E+02 0.101E+02 0.114E-12 -.142E-12 0.711E-14 -.248E+02 0.627E+02 -.101E+02 -.795E-04 0.148E-03 0.717E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.27395 9.66448 10.18654 -0.256524 0.031838 0.267999
7.15168 11.32996 9.27199 -0.684739 0.850206 -0.337141
7.09577 12.72837 9.72076 0.596253 0.169194 -0.018675
4.73472 7.78495 11.45929 -1.009213 0.105314 0.203509
8.40649 10.47718 9.51396 1.218839 -1.278673 0.069267
4.06045 11.44498 10.36249 0.509155 -0.739143 -0.006642
6.60091 11.41255 8.27014 1.209602 -1.002978 0.563917
6.91538 13.54207 8.98994 -0.280212 -0.458648 0.319457
7.54503 13.08468 10.65720 -0.028878 -0.289382 -0.009198
4.81906 6.79223 11.91824 0.386875 -0.132753 -0.002587
4.36892 8.48566 12.24753 0.172117 -0.191065 -0.314447
3.95305 7.71772 10.68297 -0.100766 0.023600 0.115329
24.63769 9.97810 9.70497 -0.000216 0.000123 0.001024
9.17533 10.16397 8.74331 -1.033769 0.710639 -0.206564
9.07276 10.83135 10.34069 -0.670820 0.416120 -0.213931
2.98859 11.29344 10.35225 -0.563250 -0.156184 -0.203910
4.29944 11.94372 11.29702 0.265926 0.219458 0.397592
4.36730 12.07149 9.53618 0.115445 0.410941 -0.481576
5.95151 8.18829 10.88780 0.251616 -0.139205 0.133871
7.85880 9.18194 9.97848 0.442618 0.852884 -0.434374
4.68970 10.15385 10.29924 -0.540057 0.597714 0.157080
-----------------------------------------------------------------------------------
total drift: -0.003100 0.003923 -0.022924
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -110.4420442296 eV
energy without entropy= -110.4478421349 energy(sigma->0) = -110.44397686
d Force = 0.1854869E+00[ 0.186E-01, 0.352E+00] d Energy = 0.1869560E+00-0.147E-02
d Force = 0.1959455E+02[ 0.194E+02, 0.198E+02] d Ewald = 0.1959254E+02 0.201E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 1) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.1545607E+00 (-0.7068865E+00)
number of electron 53.9999961 magnetization 2.0000000
augmentation part 2.4260810 magnetization 0.0522202
free energy = -0.110596596846E+03 energy without entropy= -0.110602394751E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 2) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.1326577E-01 (-0.2006883E-01)
number of electron 53.9999961 magnetization 2.0000000
augmentation part 2.4237974 magnetization 0.0521501
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8953
0.8953
free energy = -0.110609862614E+03 energy without entropy= -0.110615660520E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.1243169E-02 (-0.8185416E-03)
number of electron 53.9999961 magnetization 2.0000000
augmentation part 2.4241480 magnetization 0.0517623
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2375
0.9197 1.5552
free energy = -0.110608619446E+03 energy without entropy= -0.110614417351E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 4) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.6678321E-04 (-0.5457583E-03)
number of electron 53.9999961 magnetization 2.0000000
augmentation part 2.4253000 magnetization 0.0514679
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1846
1.9390 0.9543 0.6605
free energy = -0.110608686229E+03 energy without entropy= -0.110614484134E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.7348309E-03 (-0.8128142E-04)
number of electron 53.9999961 magnetization 2.0000000
augmentation part 2.4248542 magnetization 0.0514694
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1805
2.1528 0.9807 0.9807 0.6078
free energy = -0.110609421060E+03 energy without entropy= -0.110615218965E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2707868E-03 (-0.2841187E-04)
number of electron 53.9999961 magnetization 1.9999999
augmentation part 2.4241461 magnetization 0.0515018
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1874
2.3317 1.1487 1.1487 0.6965 0.6114
free energy = -0.110609691847E+03 energy without entropy= -0.110615489752E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 7) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1245323E-03 (-0.3685526E-05)
number of electron 53.9999961 magnetization 1.9999999
augmentation part 2.4243642 magnetization 0.0515149
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1781
2.3546 1.2101 1.2101 0.8510 0.8510 0.5920
free energy = -0.110609816379E+03 energy without entropy= -0.110615614284E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 8) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.1247898E-03 (-0.1583025E-05)
number of electron 53.9999961 magnetization 1.9999999
augmentation part 2.4244844 magnetization 0.0515162
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1852
2.4568 1.3581 1.3581 0.9099 0.9099 0.6983 0.6050
free energy = -0.110609941169E+03 energy without entropy= -0.110615739074E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 9) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1003257E-03 (-0.4523016E-06)
number of electron 53.9999961 magnetization 1.9999999
augmentation part 2.4244973 magnetization 0.0515130
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2292
2.5453 1.5848 1.5848 0.9612 0.9612 0.9140 0.6097 0.6728
free energy = -0.110610041495E+03 energy without entropy= -0.110615839400E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 10) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.1131811E-03 (-0.4540796E-06)
number of electron 53.9999961 magnetization 1.9999999
augmentation part 2.4244864 magnetization 0.0515115
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2357
2.6445 2.0990 1.1718 1.1718 0.9271 0.9271 0.9078 0.6141 0.6587
free energy = -0.110610154676E+03 energy without entropy= -0.110615952581E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 11) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.6840794E-04 (-0.3415492E-06)
number of electron 53.9999961 magnetization 1.9999999
augmentation part 2.4244803 magnetization 0.0515102
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2768
2.8132 2.1996 1.4566 1.4566 0.9188 0.9188 0.9871 0.7544 0.6230 0.6397
free energy = -0.110610223084E+03 energy without entropy= -0.110616020989E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 12) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.7603051E-04 (-0.3409150E-06)
number of electron 53.9999961 magnetization 1.9999999
augmentation part 2.4244748 magnetization 0.0515065
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4069
3.9834 2.4684 1.7367 1.4508 1.0548 1.0548 0.8955 0.8955 0.6218 0.6570
0.6570
free energy = -0.110610299114E+03 energy without entropy= -0.110616097019E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 13) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.3750442E-04 (-0.2635592E-06)
number of electron 53.9999961 magnetization 1.9999999
augmentation part 2.4244859 magnetization 0.0515038
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4362
4.7264 2.5269 1.7408 1.3965 1.1682 1.1682 0.8996 0.8996 0.7922 0.6228
0.6228 0.6698
free energy = -0.110610336619E+03 energy without entropy= -0.110616134524E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 14) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1325931E-04 (-0.1125999E-06)
number of electron 53.9999961 magnetization 1.9999999
augmentation part 2.4244937 magnetization 0.0515035
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4692
5.4218 2.5221 1.7980 1.2941 1.2941 1.3872 0.9020 0.9020 0.9268 0.7566
0.6226 0.6362 0.6362
free energy = -0.110610349878E+03 energy without entropy= -0.110616147783E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 15) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.1178017E-04 (-0.6503820E-07)
number of electron 53.9999961 magnetization 1.9999999
augmentation part 2.4244923 magnetization 0.0515029
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5341
6.0124 2.5906 2.1182 1.4556 1.4556 1.1626 1.1626 0.9398 0.9398 1.0033
0.7502 0.6508 0.6181 0.6181
free energy = -0.110610361658E+03 energy without entropy= -0.110616159563E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 16) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.1339170E-04 (-0.5624415E-07)
number of electron 53.9999961 magnetization 1.9999999
augmentation part 2.4244914 magnetization 0.0515022
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5768
6.4554 2.9691 2.3826 1.6130 1.4877 1.2529 1.2529 0.9261 0.9261 0.9038
0.9038 0.6973 0.6298 0.6298 0.6218
free energy = -0.110610375050E+03 energy without entropy= -0.110616172955E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 17) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.5195709E-05 (-0.2642875E-07)
number of electron 53.9999961 magnetization 1.9999999
augmentation part 2.4244914 magnetization 0.0515022
free energy = -0.110610380245E+03 energy without entropy= -0.110616178151E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.4085 2 -58.9229 3 -58.5219 4 -59.2437 5 -59.7875
6 -59.7331 7 -42.0139 8 -41.7734 9 -41.8452 10 -41.5730
11 -41.5720 12 -41.5528 13 -19.1612 14 -41.9284 15 -41.8901
16 -42.0770 17 -42.0751 18 -42.0668 19 -80.2295 20 -80.2058
21 -80.6748
E-fermi : -4.1304 XC(G=0): -0.2637 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6610 1.00000
2 -25.0717 1.00000
3 -24.5907 1.00000
4 -18.9514 1.00000
5 -17.1632 1.00000
6 -16.7284 1.00000
7 -16.1026 1.00000
8 -14.5071 1.00000
9 -12.9005 1.00000
10 -12.1008 1.00000
11 -11.7966 1.00000
12 -11.1995 1.00000
13 -11.0899 1.00000
14 -10.8921 1.00000
15 -10.5301 1.00000
16 -10.2363 1.00000
17 -9.9863 1.00000
18 -9.6648 1.00000
19 -8.8873 1.00000
20 -8.4467 1.00000
21 -7.6710 1.00000
22 -7.5358 1.00000
23 -7.4708 1.00000
24 -7.0380 1.00000
25 -6.8292 1.00000
26 -6.5115 1.00000
27 -6.2134 1.00000
28 -4.2987 1.00000
29 -1.6544 -0.00000
30 -1.3415 -0.00000
31 -0.4705 -0.00000
32 -0.2164 -0.00000
33 -0.0601 -0.00000
34 0.0224 -0.00000
35 0.0527 -0.00000
36 0.1983 -0.00000
37 0.2608 -0.00000
38 0.2739 -0.00000
39 0.3273 -0.00000
40 0.3475 -0.00000
41 0.3685 -0.00000
42 0.3926 -0.00000
43 0.4095 -0.00000
44 0.4699 -0.00000
45 0.5154 -0.00000
46 0.5444 -0.00000
47 0.5611 -0.00000
48 0.5943 -0.00000
49 0.6148 -0.00000
50 0.6400 -0.00000
51 0.6690 -0.00000
52 0.6892 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6247 1.00000
2 -25.0338 1.00000
3 -24.5724 1.00000
4 -18.6894 1.00000
5 -17.1378 1.00000
6 -16.6618 1.00000
7 -15.9190 1.00000
8 -14.2296 1.00000
9 -12.8593 1.00000
10 -12.0427 1.00000
11 -11.7492 1.00000
12 -11.1693 1.00000
13 -11.0532 1.00000
14 -10.8265 1.00000
15 -10.5230 1.00000
16 -10.2145 1.00000
17 -9.8820 1.00000
18 -9.6041 1.00000
19 -8.7481 1.00000
20 -8.3131 1.00000
21 -7.6142 1.00000
22 -7.3913 1.00000
23 -7.0123 1.00000
24 -6.7755 1.00000
25 -6.2761 1.00000
26 -6.1423 1.00000
27 -2.8277 -0.00000
28 -1.4461 -0.00000
29 -1.0619 -0.00000
30 -0.3930 -0.00000
31 -0.1659 -0.00000
32 -0.0091 -0.00000
33 0.0827 -0.00000
34 0.1189 -0.00000
35 0.2258 -0.00000
36 0.3007 -0.00000
37 0.3051 -0.00000
38 0.3845 -0.00000
39 0.4326 -0.00000
40 0.4590 -0.00000
41 0.4862 -0.00000
42 0.5115 -0.00000
43 0.5249 -0.00000
44 0.5303 -0.00000
45 0.5680 -0.00000
46 0.6137 -0.00000
47 0.6479 -0.00000
48 0.6650 -0.00000
49 0.6692 -0.00000
50 0.7184 -0.00000
51 0.7305 -0.00000
52 0.7755 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.700 27.493 0.002 -0.003 -0.004 0.004 -0.006 -0.007
27.493 38.374 0.003 -0.005 -0.005 0.005 -0.009 -0.010
0.002 0.003 4.357 0.003 0.002 8.128 0.006 0.003
-0.003 -0.005 0.003 4.364 0.002 0.006 8.142 0.003
-0.004 -0.005 0.002 0.002 4.357 0.003 0.003 8.130
0.004 0.005 8.128 0.006 0.003 15.176 0.011 0.005
-0.006 -0.009 0.006 8.142 0.003 0.011 15.201 0.005
-0.007 -0.010 0.003 0.003 8.130 0.005 0.005 15.178
pseudopotential strength for first ion, spin component: 2
19.678 27.463 -0.002 -0.001 -0.005 -0.004 -0.002 -0.010
27.463 38.333 -0.003 -0.002 -0.008 -0.006 -0.003 -0.014
-0.002 -0.003 4.347 0.003 -0.000 8.110 0.006 -0.001
-0.001 -0.002 0.003 4.353 0.001 0.006 8.121 0.002
-0.005 -0.008 -0.000 0.001 4.352 -0.001 0.002 8.119
-0.004 -0.006 8.110 0.006 -0.001 15.142 0.011 -0.001
-0.002 -0.003 0.006 8.121 0.002 0.011 15.162 0.004
-0.010 -0.014 -0.001 0.002 8.119 -0.001 0.004 15.159
total augmentation occupancy for first ion, spin component: 1
9.936 -5.144 -1.686 0.661 -0.433 0.643 -0.251 0.142
-5.144 2.960 1.125 -0.425 0.332 -0.390 0.147 -0.092
-1.686 1.125 4.744 -1.129 -0.753 -1.455 0.401 0.288
0.661 -0.425 -1.129 2.304 -0.858 0.401 -0.592 0.306
-0.433 0.332 -0.753 -0.858 6.578 0.289 0.305 -2.183
0.643 -0.390 -1.455 0.401 0.289 0.477 -0.145 -0.107
-0.251 0.147 0.401 -0.592 0.305 -0.145 0.166 -0.111
0.142 -0.092 0.288 0.306 -2.183 -0.107 -0.111 0.756
total augmentation occupancy for first ion, spin component: 2
0.238 -0.194 -0.028 0.010 -0.015 -0.010 0.005 -0.003
-0.194 0.199 0.079 -0.033 0.035 0.003 -0.002 0.000
-0.028 0.079 0.090 -0.024 0.020 -0.012 0.001 0.003
0.010 -0.033 -0.024 0.056 -0.009 0.002 -0.010 0.001
-0.015 0.035 0.020 -0.009 0.046 0.003 0.001 -0.017
-0.010 0.003 -0.012 0.002 0.003 0.003 -0.001 -0.002
0.005 -0.002 0.001 -0.010 0.001 -0.001 0.002 -0.001
-0.003 0.000 0.003 0.001 -0.017 -0.002 -0.001 0.007
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1383.65585 2600.80477 536.39131 58.40158 -665.29399 -568.33803
Hartree 1889.24382 3074.01705 1474.56624 78.20769 -522.27515 -449.77783
E(xc) -214.57696 -214.04540 -215.30235 -0.08220 -0.28642 -0.10314
Local -3833.87268 -6234.26229 -2591.15203 -135.08327 1183.16348 1013.24499
n-local -86.22103 -88.08233 -97.99175 -0.13779 -3.58949 -3.87452
augment 13.53329 13.76309 16.01496 -0.21970 0.72147 0.97182
Kinetic 843.73830 842.23463 873.81190 0.68638 8.25491 7.11336
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5552667 -4.6263412 -2.7175842 1.7726884 0.6948185 -0.7633563
in kB -0.4746806 -0.6176849 -0.3628377 0.2366801 0.0927685 -0.1019193
external PRESSURE = -0.4850677 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.710E+01 -.212E+02 0.224E+02 0.875E+01 0.200E+02 -.211E+02 -.181E+01 0.138E+01 -.118E+01 0.646E-04 0.373E-04 -.124E-04
-.173E+02 -.772E+02 0.100E+03 0.168E+02 0.761E+02 -.989E+02 0.513E+00 0.144E+01 -.899E+00 0.775E-04 0.251E-04 0.967E-05
-.250E+02 -.195E+03 -.133E+02 0.246E+02 0.196E+03 0.138E+02 0.871E+00 -.617E+00 -.610E+00 0.553E-04 -.675E-04 0.221E-04
0.152E+03 0.149E+03 -.111E+03 -.158E+03 -.150E+03 0.114E+03 0.560E+01 0.167E+01 -.244E+01 0.311E-04 -.256E-04 0.572E-05
-.211E+03 -.719E+02 0.705E+02 0.214E+03 0.766E+02 -.728E+02 -.322E+01 -.522E+01 0.254E+01 0.355E-04 0.695E-04 -.145E-04
0.163E+03 -.167E+03 -.131E+02 -.166E+03 0.173E+03 0.131E+02 0.293E+01 -.622E+01 -.123E-01 0.722E-04 0.274E-04 0.130E-04
0.215E+02 -.160E+02 0.822E+02 -.232E+02 0.156E+02 -.867E+02 0.254E+01 -.450E+00 0.453E+01 0.192E-04 -.190E-05 0.216E-04
0.391E+01 -.692E+02 0.404E+02 -.511E+01 0.730E+02 -.438E+02 0.911E+00 -.406E+01 0.359E+01 0.199E-04 -.400E-04 0.200E-04
-.306E+02 -.499E+02 -.533E+02 0.329E+02 0.516E+02 0.582E+02 -.222E+01 -.193E+01 -.481E+01 -.262E-05 -.303E-04 -.266E-04
0.108E+02 0.769E+02 -.397E+02 -.101E+02 -.820E+02 0.420E+02 -.479E+00 0.509E+01 -.234E+01 -.831E-05 0.340E-05 -.191E-05
0.417E+02 -.133E+02 -.708E+02 -.434E+02 0.167E+02 0.747E+02 0.181E+01 -.348E+01 -.392E+01 0.174E-04 -.420E-04 -.219E-04
0.703E+02 0.356E+02 0.332E+02 -.745E+02 -.359E+02 -.373E+02 0.398E+01 0.335E+00 0.403E+01 0.361E-04 -.170E-04 0.363E-04
0.431E+01 0.291E-01 0.243E+00 -.431E+01 -.295E-01 -.244E+00 0.127E-02 0.750E-03 0.128E-03 -.143E-04 -.739E-05 -.237E-05
-.729E+02 0.112E+02 0.572E+02 0.763E+02 -.123E+02 -.616E+02 -.385E+01 0.165E+01 0.373E+01 -.322E-04 0.193E-04 0.296E-04
-.738E+02 -.289E+02 -.461E+02 0.770E+02 0.312E+02 0.504E+02 -.335E+01 -.178E+01 -.418E+01 -.343E-04 -.405E-05 -.377E-04
0.880E+02 -.119E+02 0.239E+00 -.938E+02 0.111E+02 -.442E+00 0.564E+01 0.781E+00 0.280E-01 0.837E-05 -.142E-04 0.626E-05
0.135E+02 -.535E+02 -.635E+02 -.122E+02 0.563E+02 0.684E+02 -.118E+01 -.266E+01 -.485E+01 0.281E-04 -.353E-05 0.139E-04
0.177E+02 -.599E+02 0.497E+02 -.161E+02 0.633E+02 -.541E+02 -.159E+01 -.335E+01 0.432E+01 0.387E-04 -.353E-05 -.658E-05
-.915E+02 0.233E+03 -.571E+02 0.122E+03 -.251E+03 0.549E+02 -.305E+02 0.182E+02 0.231E+01 -.179E-03 -.802E-04 0.711E-04
-.222E+03 0.235E+03 -.349E+01 0.236E+03 -.271E+03 0.106E+02 -.134E+02 0.361E+02 -.735E+01 0.111E-03 0.324E-03 -.132E-03
0.189E+03 0.296E+02 0.253E+02 -.201E+03 -.571E+02 -.230E+02 0.125E+02 0.277E+02 -.210E+01 0.855E-04 0.486E-04 0.487E-05
-----------------------------------------------------------------------------------------------
0.243E+02 -.645E+02 0.958E+01 -.114E-12 -.142E-13 -.213E-13 -.244E+02 0.645E+02 -.960E+01 0.430E-03 0.217E-03 -.133E-05
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.27052 9.66515 10.19594 -0.160328 0.142735 0.120968
7.15383 11.34374 9.26616 0.032647 0.341680 0.247684
7.10625 12.73243 9.72221 0.479946 0.042283 -0.161522
4.72022 7.78447 11.46241 -0.330417 -0.153933 0.084475
8.42462 10.46196 9.50843 -0.133650 -0.512762 0.239536
4.06375 11.44070 10.36243 0.054437 -0.114285 -0.015920
6.63549 11.39834 8.27671 0.809529 -0.821775 0.033511
6.90625 13.53809 8.99604 -0.291110 -0.295789 0.246273
7.54170 13.08771 10.65963 0.045494 -0.249717 0.104796
4.82776 6.78880 11.91775 0.269476 -0.027632 -0.033266
4.37018 8.47933 12.24500 0.019950 0.005011 -0.087665
3.95080 7.71484 10.68507 -0.246855 0.017913 -0.019956
24.63768 9.97811 9.70500 0.000549 0.000259 0.000745
9.15890 10.16420 8.74231 -0.435307 0.506385 -0.712846
9.05679 10.83362 10.32947 -0.222276 0.504097 0.109501
2.97773 11.28707 10.34973 -0.128185 -0.017240 -0.174315
4.30237 11.94891 11.30590 0.156602 0.074601 0.069125
4.36728 12.07966 9.52532 0.006391 0.136022 -0.126153
5.95153 8.18738 10.89213 0.050381 -0.107999 0.167400
7.86474 9.19632 9.96947 0.168426 0.347861 -0.221720
4.67811 10.16015 10.30389 -0.145701 0.182285 0.129348
-----------------------------------------------------------------------------------
total drift: -0.018902 -0.000035 -0.018451
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -110.6103802454 eV
energy without entropy= -110.6161781508 energy(sigma->0) = -110.61231288
d Force = 0.1680807E+00[ 0.973E-01, 0.239E+00] d Energy = 0.1683360E+00-0.255E-03
d Force = 0.5084981E+01[ 0.491E+01, 0.526E+01] d Ewald = 0.5083563E+01 0.142E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.168336 1 .order -0.168081 -0.238902 -0.097259
(g-gl).g = 0.309E+00 g.g = 0.757E+00 gl.gl = 0.114E+01
g(Force) = 0.757E+00 g(Stress)= 0.000E+00 ortho = 0.403E-01
gamma = 0.27087
trial = 0.31103
opt step = 0.52459 (harmonic = 0.52459) maximal distance =0.05832680
next E = -110.643516 (d E = -0.20147)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 1) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2632351E-01 (-0.3332349E+00)
number of electron 53.9999948 magnetization 1.9999999
augmentation part 2.4291931 magnetization 0.0514748
free energy = -0.110636698565E+03 energy without entropy= -0.110642496470E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 2) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6054555E-02 (-0.9500287E-02)
number of electron 53.9999948 magnetization 1.9999999
augmentation part 2.4276997 magnetization 0.0514938
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8957
0.8957
free energy = -0.110642753120E+03 energy without entropy= -0.110648551025E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.5695891E-03 (-0.4107473E-03)
number of electron 53.9999948 magnetization 1.9999999
augmentation part 2.4278570 magnetization 0.0511631
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2389
0.9219 1.5559
free energy = -0.110642183531E+03 energy without entropy= -0.110647981436E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 4) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.4443100E-05 (-0.2667023E-03)
number of electron 53.9999948 magnetization 1.9999999
augmentation part 2.4287648 magnetization 0.0509352
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1942
1.9517 0.9618 0.6690
free energy = -0.110642187974E+03 energy without entropy= -0.110647985879E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.4040322E-03 (-0.3983680E-04)
number of electron 53.9999948 magnetization 1.9999999
augmentation part 2.4283990 magnetization 0.0509360
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1924
2.1581 0.9954 0.9954 0.6207
free energy = -0.110642592006E+03 energy without entropy= -0.110648389912E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1588657E-03 (-0.1484900E-04)
number of electron 53.9999948 magnetization 1.9999999
augmentation part 2.4278888 magnetization 0.0509644
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1920
2.3345 1.1592 1.1592 0.6920 0.6151
free energy = -0.110642750872E+03 energy without entropy= -0.110648548777E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 7) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.7497450E-04 (-0.1669209E-05)
number of electron 53.9999948 magnetization 1.9999999
augmentation part 2.4280189 magnetization 0.0509753
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1797
2.3405 1.1990 1.1990 0.8726 0.8726 0.5942
free energy = -0.110642825846E+03 energy without entropy= -0.110648623752E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 8) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.7782673E-04 (-0.1405646E-05)
number of electron 53.9999948 magnetization 1.9999999
augmentation part 2.4281550 magnetization 0.0509671
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1744
2.4564 1.3455 1.3455 0.8934 0.8934 0.6775 0.6091
free energy = -0.110642903673E+03 energy without entropy= -0.110648701578E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 9) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.5096695E-04 (-0.2644346E-06)
number of electron 53.9999948 magnetization 1.9999998
augmentation part 2.4281489 magnetization 0.0509666
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2322
2.5304 1.6105 1.6105 0.9573 0.9573 0.9112 0.6106 0.6702
free energy = -0.110642954640E+03 energy without entropy= -0.110648752545E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 10) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.7647718E-04 (-0.2792459E-06)
number of electron 53.9999948 magnetization 1.9999998
augmentation part 2.4281304 magnetization 0.0509679
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2300
2.5929 2.0378 1.2003 1.2003 0.8995 0.8995 0.9610 0.6133 0.6655
free energy = -0.110643031117E+03 energy without entropy= -0.110648829023E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 11) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3618832E-04 (-0.1359941E-06)
number of electron 53.9999948 magnetization 1.9999998
augmentation part 2.4281337 magnetization 0.0509686
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2578
2.7318 2.1593 1.4043 1.4043 0.9181 0.9181 1.0293 0.7385 0.6185 0.6552
free energy = -0.110643067306E+03 energy without entropy= -0.110648865211E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 12) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.4161334E-04 (-0.1598673E-06)
number of electron 53.9999948 magnetization 1.9999998
augmentation part 2.4281313 magnetization 0.0509675
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3543
3.5117 2.3857 1.5569 1.5569 1.0399 1.0399 0.9280 0.9280 0.6182 0.6662
0.6662
free energy = -0.110643108919E+03 energy without entropy= -0.110648906824E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 13) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.2901277E-04 (-0.1354050E-06)
number of electron 53.9999948 magnetization 1.9999998
augmentation part 2.4281379 magnetization 0.0509659
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4061
4.3492 2.5218 1.6978 1.3676 1.1834 1.1834 0.9267 0.9267 0.7735 0.6219
0.6604 0.6604
free energy = -0.110643137932E+03 energy without entropy= -0.110648935837E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 14) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1038705E-04 (-0.7013475E-07)
number of electron 53.9999948 magnetization 1.9999998
augmentation part 2.4281438 magnetization 0.0509656
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4557
5.2785 2.5437 1.8322 1.3928 1.2375 1.2375 0.9218 0.9218 0.8953 0.7622
0.6275 0.6368 0.6368
free energy = -0.110643148319E+03 energy without entropy= -0.110648946224E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 15) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.6258698E-05 (-0.3786529E-07)
number of electron 53.9999948 magnetization 1.9999998
augmentation part 2.4281438 magnetization 0.0509656
free energy = -0.110643154577E+03 energy without entropy= -0.110648952483E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.4193 2 -58.8754 3 -58.4986 4 -59.2678 5 -59.7269
6 -59.7414 7 -42.1060 8 -41.7814 9 -41.8771 10 -41.5830
11 -41.6911 12 -41.6487 13 -19.4502 14 -42.1002 15 -41.9496
16 -41.9627 17 -41.9796 18 -41.9555 19 -80.2487 20 -80.2095
21 -80.6873
E-fermi : -4.1020 XC(G=0): -0.2619 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6848 1.00000
2 -25.1391 1.00000
3 -24.6032 1.00000
4 -18.9108 1.00000
5 -17.1059 1.00000
6 -16.7402 1.00000
7 -16.1215 1.00000
8 -14.5226 1.00000
9 -12.9110 1.00000
10 -12.1151 1.00000
11 -11.8030 1.00000
12 -11.1815 1.00000
13 -11.0876 1.00000
14 -10.9155 1.00000
15 -10.5669 1.00000
16 -10.2539 1.00000
17 -10.0184 1.00000
18 -9.6956 1.00000
19 -8.8852 1.00000
20 -8.4610 1.00000
21 -7.6537 1.00000
22 -7.5353 1.00000
23 -7.4389 1.00000
24 -7.0693 1.00000
25 -6.8240 1.00000
26 -6.4868 1.00000
27 -6.2383 1.00000
28 -4.2703 1.00000
29 -1.6956 -0.00000
30 -1.3365 -0.00000
31 -0.4661 -0.00000
32 -0.2120 -0.00000
33 -0.0478 -0.00000
34 0.0306 -0.00000
35 0.0541 -0.00000
36 0.1982 -0.00000
37 0.2641 -0.00000
38 0.2788 -0.00000
39 0.3310 -0.00000
40 0.3494 -0.00000
41 0.3736 -0.00000
42 0.3923 -0.00000
43 0.4077 -0.00000
44 0.4697 -0.00000
45 0.5198 -0.00000
46 0.5423 -0.00000
47 0.5622 -0.00000
48 0.5932 -0.00000
49 0.6144 -0.00000
50 0.6412 -0.00000
51 0.6656 -0.00000
52 0.6937 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6447 1.00000
2 -25.0999 1.00000
3 -24.5853 1.00000
4 -18.6449 1.00000
5 -17.0779 1.00000
6 -16.6817 1.00000
7 -15.9499 1.00000
8 -14.2372 1.00000
9 -12.8686 1.00000
10 -12.0567 1.00000
11 -11.7581 1.00000
12 -11.1506 1.00000
13 -11.0490 1.00000
14 -10.8507 1.00000
15 -10.5601 1.00000
16 -10.2300 1.00000
17 -9.9106 1.00000
18 -9.6438 1.00000
19 -8.7594 1.00000
20 -8.3034 1.00000
21 -7.5953 1.00000
22 -7.3466 1.00000
23 -7.0435 1.00000
24 -6.7745 1.00000
25 -6.2891 1.00000
26 -6.1379 1.00000
27 -2.8321 -0.00000
28 -1.4713 -0.00000
29 -1.0456 -0.00000
30 -0.3879 -0.00000
31 -0.1608 -0.00000
32 0.0013 -0.00000
33 0.0932 -0.00000
34 0.1219 -0.00000
35 0.2286 -0.00000
36 0.3030 -0.00000
37 0.3190 -0.00000
38 0.3905 -0.00000
39 0.4358 -0.00000
40 0.4605 -0.00000
41 0.4901 -0.00000
42 0.5133 -0.00000
43 0.5289 -0.00000
44 0.5333 -0.00000
45 0.5726 -0.00000
46 0.6151 -0.00000
47 0.6524 -0.00000
48 0.6674 -0.00000
49 0.6701 -0.00000
50 0.7230 -0.00000
51 0.7372 -0.00000
52 0.7844 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.701 27.494 0.002 -0.003 -0.004 0.004 -0.006 -0.007
27.494 38.375 0.003 -0.004 -0.005 0.005 -0.008 -0.010
0.002 0.003 4.356 0.003 0.002 8.128 0.006 0.003
-0.003 -0.004 0.003 4.364 0.002 0.006 8.142 0.003
-0.004 -0.005 0.002 0.002 4.357 0.003 0.003 8.129
0.004 0.005 8.128 0.006 0.003 15.175 0.011 0.005
-0.006 -0.008 0.006 8.142 0.003 0.011 15.200 0.006
-0.007 -0.010 0.003 0.003 8.129 0.005 0.006 15.177
pseudopotential strength for first ion, spin component: 2
19.678 27.462 -0.003 -0.001 -0.006 -0.005 -0.001 -0.011
27.462 38.331 -0.004 -0.001 -0.008 -0.007 -0.002 -0.015
-0.003 -0.004 4.346 0.003 -0.000 8.109 0.006 -0.001
-0.001 -0.001 0.003 4.352 0.001 0.006 8.120 0.002
-0.006 -0.008 -0.000 0.001 4.351 -0.001 0.002 8.118
-0.005 -0.007 8.109 0.006 -0.001 15.140 0.010 -0.001
-0.001 -0.002 0.006 8.120 0.002 0.010 15.160 0.004
-0.011 -0.015 -0.001 0.002 8.118 -0.001 0.004 15.156
total augmentation occupancy for first ion, spin component: 1
9.804 -5.071 -1.717 0.659 -0.434 0.653 -0.249 0.143
-5.071 2.925 1.146 -0.424 0.332 -0.395 0.146 -0.092
-1.717 1.146 4.710 -1.126 -0.721 -1.443 0.399 0.276
0.659 -0.424 -1.126 2.284 -0.853 0.399 -0.586 0.304
-0.434 0.332 -0.721 -0.853 6.457 0.277 0.303 -2.138
0.653 -0.395 -1.443 0.399 0.277 0.473 -0.144 -0.102
-0.249 0.146 0.399 -0.586 0.303 -0.144 0.164 -0.110
0.143 -0.092 0.276 0.304 -2.138 -0.102 -0.110 0.739
total augmentation occupancy for first ion, spin component: 2
0.252 -0.206 -0.031 0.011 -0.017 -0.010 0.005 -0.003
-0.206 0.212 0.083 -0.036 0.038 0.003 -0.002 0.000
-0.031 0.083 0.093 -0.024 0.021 -0.012 0.001 0.003
0.011 -0.036 -0.024 0.059 -0.009 0.002 -0.010 0.001
-0.017 0.038 0.021 -0.009 0.048 0.003 0.001 -0.018
-0.010 0.003 -0.012 0.002 0.003 0.004 -0.001 -0.002
0.005 -0.002 0.001 -0.010 0.001 -0.001 0.002 -0.001
-0.003 0.000 0.003 0.001 -0.018 -0.002 -0.001 0.007
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1377.04427 2600.24347 540.27278 60.67069 -660.76289 -569.58975
Hartree 1888.25812 3071.29934 1474.73553 78.82177 -520.72879 -450.91151
E(xc) -214.67112 -214.11983 -215.38683 -0.08397 -0.27591 -0.10747
Local -3827.12221 -6230.52937 -2594.18282 -137.75918 1177.73588 1015.65684
n-local -86.54203 -88.45880 -98.16089 0.05128 -3.60375 -3.91657
augment 13.53700 13.77081 16.01114 -0.23657 0.71730 0.97492
Kinetic 844.66808 842.88124 873.82023 0.06211 7.79572 7.44712
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.8837423 -3.9689924 -1.9467054 1.5261171 0.8775592 -0.4464172
in kB -0.5185370 -0.5299191 -0.2599139 0.2037592 0.1171671 -0.0596033
external PRESSURE = -0.4361234 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.726E+01 -.216E+02 0.209E+02 0.892E+01 0.203E+02 -.197E+02 -.175E+01 0.144E+01 -.116E+01 0.775E-04 0.130E-03 -.109E-03
-.180E+02 -.760E+02 0.985E+02 0.180E+02 0.747E+02 -.971E+02 0.561E+00 0.140E+01 -.724E+00 -.358E-05 -.145E-04 -.386E-04
-.261E+02 -.195E+03 -.140E+02 0.258E+02 0.196E+03 0.143E+02 0.720E+00 -.628E+00 -.620E+00 0.370E-04 -.142E-03 -.877E-04
0.151E+03 0.148E+03 -.110E+03 -.157E+03 -.150E+03 0.112E+03 0.582E+01 0.156E+01 -.245E+01 -.102E-03 -.226E-03 0.132E-03
-.211E+03 -.733E+02 0.716E+02 0.213E+03 0.784E+02 -.738E+02 -.367E+01 -.507E+01 0.264E+01 -.162E-04 -.458E-04 0.241E-04
0.164E+03 -.169E+03 -.128E+02 -.167E+03 0.176E+03 0.128E+02 0.281E+01 -.616E+01 -.150E-01 0.129E-03 -.754E-04 0.103E-04
0.212E+02 -.153E+02 0.832E+02 -.233E+02 0.149E+02 -.884E+02 0.259E+01 -.352E+00 0.482E+01 0.541E-05 -.150E-04 0.329E-04
0.459E+01 -.693E+02 0.405E+02 -.588E+01 0.732E+02 -.439E+02 0.993E+00 -.408E+01 0.363E+01 0.349E-04 -.668E-04 0.770E-05
-.304E+02 -.500E+02 -.536E+02 0.326E+02 0.517E+02 0.587E+02 -.220E+01 -.195E+01 -.487E+01 0.109E-04 -.393E-04 -.244E-04
0.101E+02 0.768E+02 -.395E+02 -.933E+01 -.819E+02 0.418E+02 -.577E+00 0.506E+01 -.230E+01 -.792E-05 -.164E-03 0.803E-04
0.415E+02 -.135E+02 -.712E+02 -.434E+02 0.172E+02 0.753E+02 0.180E+01 -.358E+01 -.403E+01 -.375E-04 0.957E-05 0.109E-03
0.701E+02 0.356E+02 0.336E+02 -.745E+02 -.360E+02 -.378E+02 0.402E+01 0.354E+00 0.412E+01 -.765E-04 -.715E-04 -.499E-04
0.431E+01 0.291E-01 0.244E+00 -.431E+01 -.295E-01 -.244E+00 0.124E-02 0.689E-03 0.128E-03 -.217E-04 -.118E-04 -.286E-05
-.733E+02 0.112E+02 0.586E+02 0.773E+02 -.126E+02 -.638E+02 -.401E+01 0.171E+01 0.403E+01 -.158E-04 -.536E-05 0.226E-04
-.737E+02 -.299E+02 -.468E+02 0.771E+02 0.324E+02 0.515E+02 -.335E+01 -.195E+01 -.435E+01 -.191E-04 -.196E-04 -.236E-04
0.876E+02 -.119E+02 0.378E+00 -.929E+02 0.112E+02 -.572E+00 0.549E+01 0.769E+00 0.381E-01 0.968E-04 -.354E-04 0.197E-04
0.136E+02 -.534E+02 -.631E+02 -.123E+02 0.560E+02 0.677E+02 -.114E+01 -.262E+01 -.474E+01 0.225E-04 -.653E-04 -.399E-04
0.179E+02 -.596E+02 0.494E+02 -.165E+02 0.628E+02 -.535E+02 -.151E+01 -.328E+01 0.420E+01 0.490E-04 -.798E-04 0.504E-04
-.915E+02 0.233E+03 -.574E+02 0.122E+03 -.251E+03 0.556E+02 -.302E+02 0.187E+02 0.201E+01 0.373E-03 -.211E-06 -.125E-03
-.218E+03 0.236E+03 -.421E+01 0.231E+03 -.273E+03 0.116E+02 -.126E+02 0.364E+02 -.744E+01 0.949E-04 0.168E-03 -.153E-03
0.187E+03 0.320E+02 0.249E+02 -.199E+03 -.602E+02 -.228E+02 0.122E+02 0.282E+02 -.199E+01 -.344E-04 0.446E-03 -.626E-04
-----------------------------------------------------------------------------------------------
0.240E+02 -.658E+02 0.921E+01 0.284E-13 0.853E-13 0.355E-13 -.240E+02 0.658E+02 -.921E+01 0.597E-03 -.323E-03 -.228E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.26816 9.66562 10.20239 -0.095705 0.211632 0.017410
7.15530 11.35319 9.26215 0.506743 0.037748 0.697170
7.11345 12.73523 9.72321 0.400646 -0.043112 -0.268265
4.71027 7.78414 11.46456 0.132042 -0.350943 0.001800
8.43707 10.45151 9.50464 -1.047483 0.012431 0.418317
4.06602 11.43776 10.36239 -0.256276 0.318756 -0.017343
6.65924 11.38858 8.28122 0.515973 -0.703999 -0.388966
6.89998 13.53536 9.00022 -0.301017 -0.184889 0.198058
7.53941 13.08978 10.66129 0.094478 -0.223054 0.184468
4.83374 6.78645 11.91742 0.186044 0.049677 -0.056449
4.37106 8.47499 12.24326 -0.086977 0.150995 0.079883
3.94925 7.71286 10.68651 -0.351108 0.013997 -0.118328
24.63767 9.97811 9.70502 0.000530 0.000867 0.000264
9.14761 10.16436 8.74162 0.025078 0.349517 -1.131631
9.04582 10.83519 10.32177 0.088461 0.581430 0.343388
2.97027 11.28269 10.34799 0.146816 0.075685 -0.154479
4.30439 11.95247 11.31199 0.085795 -0.018834 -0.143134
4.36727 12.08527 9.51787 -0.059818 -0.041567 0.100332
5.95155 8.18676 10.89510 -0.080561 -0.084866 0.187536
7.86882 9.20620 9.96328 -0.033482 -0.032939 -0.065769
4.67015 10.16448 10.30707 0.129820 -0.118533 0.115737
-----------------------------------------------------------------------------------
total drift: -0.018541 -0.013341 -0.009409
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -110.6431545774 eV
energy without entropy= -110.6489524828 energy(sigma->0) = -110.64508721
d Force = 0.3279285E-01[-0.120E-02, 0.668E-01] d Energy = 0.3277433E-01 0.185E-04
d Force = 0.3291909E+01[ 0.321E+01, 0.337E+01] d Ewald = 0.3291393E+01 0.515E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.7777000E-01 (-0.2880691E+00)
number of electron 53.9999942 magnetization 1.9999998
augmentation part 2.4283910 magnetization 0.0507348
free energy = -0.110720918324E+03 energy without entropy= -0.110726716229E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4217498E-02 (-0.6727047E-02)
number of electron 53.9999943 magnetization 1.9999998
augmentation part 2.4279871 magnetization 0.0508042
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8688
0.8688
free energy = -0.110725135821E+03 energy without entropy= -0.110730933727E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 3) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.3286256E-03 (-0.3011287E-03)
number of electron 53.9999943 magnetization 1.9999998
augmentation part 2.4280650 magnetization 0.0504411
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2312
0.7958 1.6665
free energy = -0.110725464447E+03 energy without entropy= -0.110731262352E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.9966479E-04 (-0.1388144E-03)
number of electron 53.9999943 magnetization 1.9999998
augmentation part 2.4285227 magnetization 0.0502019
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2175
2.0902 0.9137 0.6484
free energy = -0.110725364782E+03 energy without entropy= -0.110731162687E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.5983226E-03 (-0.2752458E-04)
number of electron 53.9999943 magnetization 1.9999998
augmentation part 2.4283850 magnetization 0.0502245
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1699
2.2225 0.9255 0.9255 0.6061
free energy = -0.110725963105E+03 energy without entropy= -0.110731761010E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2073606E-03 (-0.5579343E-05)
number of electron 53.9999943 magnetization 1.9999998
augmentation part 2.4281783 magnetization 0.0502737
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1793
2.3685 1.1068 1.1068 0.7160 0.5983
free energy = -0.110726170465E+03 energy without entropy= -0.110731968371E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 7) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1211946E-03 (-0.7118879E-06)
number of electron 53.9999943 magnetization 1.9999998
augmentation part 2.4282342 magnetization 0.0502872
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1943
2.4171 1.2743 1.2743 0.8831 0.7206 0.5964
free energy = -0.110726291660E+03 energy without entropy= -0.110732089565E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 8) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1255981E-03 (-0.4913186E-06)
number of electron 53.9999943 magnetization 1.9999998
augmentation part 2.4282876 magnetization 0.0502921
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2287
2.5368 1.7664 1.1474 0.9356 0.9356 0.6069 0.6720
free energy = -0.110726417258E+03 energy without entropy= -0.110732215163E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 9) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.8440852E-04 (-0.2398651E-06)
number of electron 53.9999943 magnetization 1.9999998
augmentation part 2.4282819 magnetization 0.0502933
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2200
2.6284 1.7782 1.2563 1.0001 1.0001 0.8212 0.6146 0.6611
free energy = -0.110726501666E+03 energy without entropy= -0.110732299572E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 10) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.6541731E-04 (-0.1368363E-06)
number of electron 53.9999943 magnetization 1.9999998
augmentation part 2.4282660 magnetization 0.0502913
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2495
2.6878 1.9521 1.3383 1.3383 0.9603 0.9603 0.6212 0.7253 0.6618
free energy = -0.110726567084E+03 energy without entropy= -0.110732364989E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 11) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.7540914E-04 (-0.1754678E-06)
number of electron 53.9999943 magnetization 1.9999998
augmentation part 2.4282614 magnetization 0.0502898
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3055
2.9121 2.4265 1.4837 1.4837 0.9851 0.9851 0.8347 0.6403 0.6517 0.6517
free energy = -0.110726642493E+03 energy without entropy= -0.110732440398E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 12) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.4865446E-04 (-0.1348324E-06)
number of electron 53.9999943 magnetization 1.9999998
augmentation part 2.4282668 magnetization 0.0502892
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3731
3.6657 2.5459 1.7573 1.3565 1.0229 1.0229 1.0420 0.7915 0.6254 0.6254
0.6482
free energy = -0.110726691147E+03 energy without entropy= -0.110732489053E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 13) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2568800E-04 (-0.8266225E-07)
number of electron 53.9999943 magnetization 1.9999998
augmentation part 2.4282717 magnetization 0.0502885
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4741
4.8004 2.5769 1.8751 1.3461 1.3461 1.0190 1.0190 1.0726 0.7433 0.6529
0.6190 0.6190
free energy = -0.110726716835E+03 energy without entropy= -0.110732514741E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 14) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.1262817E-04 (-0.6286499E-07)
number of electron 53.9999943 magnetization 1.9999998
augmentation part 2.4282703 magnetization 0.0502877
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5538
5.9046 2.6242 1.9876 1.8011 1.2000 1.0319 1.0319 1.0108 1.0108 0.7095
0.6494 0.6185 0.6185
free energy = -0.110726729463E+03 energy without entropy= -0.110732527369E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 15) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.4964024E-05 (-0.2385285E-07)
number of electron 53.9999943 magnetization 1.9999998
augmentation part 2.4282703 magnetization 0.0502877
free energy = -0.110726734428E+03 energy without entropy= -0.110732532333E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.4375 2 -58.8655 3 -58.4990 4 -59.2744 5 -59.7207
6 -59.7653 7 -42.0551 8 -41.8530 9 -41.8737 10 -41.6359
11 -41.6815 12 -41.6373 13 -19.6467 14 -41.9278 15 -41.8540
16 -41.9783 17 -41.9806 18 -41.9554 19 -80.2369 20 -80.2465
21 -80.7046
E-fermi : -4.0838 XC(G=0): -0.2592 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.7049 1.00000
2 -25.2287 1.00000
3 -24.6053 1.00000
4 -18.9507 1.00000
5 -17.1066 1.00000
6 -16.7232 1.00000
7 -16.0921 1.00000
8 -14.5176 1.00000
9 -12.8978 1.00000
10 -12.1363 1.00000
11 -11.7866 1.00000
12 -11.1797 1.00000
13 -11.1023 1.00000
14 -10.9439 1.00000
15 -10.5619 1.00000
16 -10.2831 1.00000
17 -10.0717 1.00000
18 -9.7435 1.00000
19 -8.8662 1.00000
20 -8.4539 1.00000
21 -7.6462 1.00000
22 -7.5360 1.00000
23 -7.4412 1.00000
24 -7.0684 1.00000
25 -6.8300 1.00000
26 -6.5181 1.00000
27 -6.2250 1.00000
28 -4.2522 1.00000
29 -1.7287 -0.00000
30 -1.3434 -0.00000
31 -0.4823 -0.00000
32 -0.2092 -0.00000
33 -0.0427 -0.00000
34 0.0233 -0.00000
35 0.0506 -0.00000
36 0.2070 -0.00000
37 0.2676 -0.00000
38 0.2819 -0.00000
39 0.3296 -0.00000
40 0.3549 -0.00000
41 0.3736 -0.00000
42 0.3896 -0.00000
43 0.4086 -0.00000
44 0.4758 -0.00000
45 0.5140 -0.00000
46 0.5506 -0.00000
47 0.5529 -0.00000
48 0.6009 -0.00000
49 0.6184 -0.00000
50 0.6357 -0.00000
51 0.6712 -0.00000
52 0.6914 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6625 1.00000
2 -25.1855 1.00000
3 -24.5869 1.00000
4 -18.6861 1.00000
5 -17.0780 1.00000
6 -16.6692 1.00000
7 -15.9079 1.00000
8 -14.2482 1.00000
9 -12.8534 1.00000
10 -12.0778 1.00000
11 -11.7405 1.00000
12 -11.1480 1.00000
13 -11.0592 1.00000
14 -10.8796 1.00000
15 -10.5543 1.00000
16 -10.2583 1.00000
17 -9.9656 1.00000
18 -9.6949 1.00000
19 -8.7486 1.00000
20 -8.2906 1.00000
21 -7.5828 1.00000
22 -7.3447 1.00000
23 -7.0403 1.00000
24 -6.7753 1.00000
25 -6.2967 1.00000
26 -6.1559 1.00000
27 -2.8504 -0.00000
28 -1.4817 -0.00000
29 -1.0426 -0.00000
30 -0.4051 -0.00000
31 -0.1557 -0.00000
32 0.0065 -0.00000
33 0.0856 -0.00000
34 0.1245 -0.00000
35 0.2353 -0.00000
36 0.3134 -0.00000
37 0.3172 -0.00000
38 0.3948 -0.00000
39 0.4441 -0.00000
40 0.4707 -0.00000
41 0.4871 -0.00000
42 0.5102 -0.00000
43 0.5300 -0.00000
44 0.5379 -0.00000
45 0.5649 -0.00000
46 0.6308 -0.00000
47 0.6527 -0.00000
48 0.6756 -0.00000
49 0.6819 -0.00000
50 0.7256 -0.00000
51 0.7397 -0.00000
52 0.7771 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.702 27.496 0.002 -0.003 -0.003 0.004 -0.006 -0.006
27.496 38.379 0.003 -0.005 -0.005 0.006 -0.008 -0.009
0.002 0.003 4.357 0.003 0.002 8.129 0.006 0.003
-0.003 -0.005 0.003 4.364 0.002 0.006 8.142 0.003
-0.003 -0.005 0.002 0.002 4.357 0.003 0.003 8.129
0.004 0.006 8.129 0.006 0.003 15.176 0.011 0.006
-0.006 -0.008 0.006 8.142 0.003 0.011 15.201 0.006
-0.006 -0.009 0.003 0.003 8.129 0.006 0.006 15.177
pseudopotential strength for first ion, spin component: 2
19.678 27.462 -0.003 -0.001 -0.005 -0.005 -0.002 -0.010
27.462 38.331 -0.004 -0.001 -0.007 -0.007 -0.003 -0.014
-0.003 -0.004 4.345 0.003 -0.001 8.108 0.005 -0.001
-0.001 -0.001 0.003 4.351 0.001 0.005 8.119 0.002
-0.005 -0.007 -0.001 0.001 4.350 -0.001 0.002 8.117
-0.005 -0.007 8.108 0.005 -0.001 15.138 0.010 -0.002
-0.002 -0.003 0.005 8.119 0.002 0.010 15.158 0.003
-0.010 -0.014 -0.001 0.002 8.117 -0.002 0.003 15.155
total augmentation occupancy for first ion, spin component: 1
9.703 -5.018 -1.666 0.637 -0.487 0.630 -0.240 0.163
-5.018 2.905 1.116 -0.410 0.362 -0.381 0.140 -0.103
-1.666 1.116 4.646 -1.098 -0.717 -1.419 0.389 0.275
0.637 -0.410 -1.098 2.256 -0.848 0.390 -0.577 0.302
-0.487 0.362 -0.717 -0.848 6.401 0.276 0.301 -2.117
0.630 -0.381 -1.419 0.390 0.276 0.464 -0.140 -0.101
-0.240 0.140 0.389 -0.577 0.301 -0.140 0.161 -0.110
0.163 -0.103 0.275 0.302 -2.117 -0.101 -0.110 0.731
total augmentation occupancy for first ion, spin component: 2
0.272 -0.224 -0.033 0.012 -0.019 -0.011 0.006 -0.003
-0.224 0.231 0.090 -0.037 0.041 0.003 -0.002 0.000
-0.033 0.090 0.099 -0.024 0.023 -0.013 0.001 0.003
0.012 -0.037 -0.024 0.062 -0.009 0.002 -0.011 0.001
-0.019 0.041 0.023 -0.009 0.052 0.003 0.001 -0.019
-0.011 0.003 -0.013 0.002 0.003 0.004 -0.001 -0.002
0.006 -0.002 0.001 -0.011 0.001 -0.001 0.002 -0.001
-0.003 0.000 0.003 0.001 -0.019 -0.002 -0.001 0.008
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1370.44838 2607.34258 538.70146 62.34362 -660.11943 -568.80481
Hartree 1885.31168 3072.97770 1474.53610 79.74857 -519.68363 -450.77085
E(xc) -214.66572 -214.08682 -215.37385 -0.08198 -0.27563 -0.10912
Local -3818.22048 -6238.25619 -2592.86087 -140.08334 1175.63934 1014.87074
n-local -86.57320 -88.52939 -97.98126 0.04733 -3.47271 -3.88136
augment 13.52791 13.73658 16.00220 -0.24367 0.72376 0.96273
Kinetic 845.27675 842.46681 873.48584 -0.19567 7.60257 7.43389
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.9505263 -3.4045860 -2.5462294 1.5348730 0.4142693 -0.2987784
in kB -0.5274536 -0.4545625 -0.3399593 0.2049282 0.0553111 -0.0398913
external PRESSURE = -0.4406585 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.753E+01 -.209E+02 0.198E+02 0.894E+01 0.197E+02 -.186E+02 -.148E+01 0.113E+01 -.111E+01 0.474E-04 -.718E-04 -.179E-04
-.168E+02 -.770E+02 0.969E+02 0.168E+02 0.756E+02 -.956E+02 0.353E+00 0.120E+01 -.943E+00 0.938E-04 -.696E-04 0.205E-05
-.276E+02 -.196E+03 -.133E+02 0.275E+02 0.197E+03 0.137E+02 0.563E+00 -.711E+00 -.431E+00 0.406E-05 -.439E-04 -.347E-04
0.152E+03 0.148E+03 -.109E+03 -.158E+03 -.150E+03 0.111E+03 0.582E+01 0.173E+01 -.248E+01 0.364E-05 -.446E-04 0.128E-04
-.213E+03 -.737E+02 0.720E+02 0.217E+03 0.790E+02 -.744E+02 -.351E+01 -.497E+01 0.251E+01 -.416E-04 -.755E-04 0.533E-04
0.164E+03 -.170E+03 -.122E+02 -.167E+03 0.176E+03 0.122E+02 0.286E+01 -.616E+01 -.161E-01 -.710E-04 0.166E-04 -.140E-04
0.204E+02 -.142E+02 0.835E+02 -.223E+02 0.138E+02 -.886E+02 0.245E+01 -.204E+00 0.483E+01 -.989E-05 -.717E-05 -.221E-05
0.570E+01 -.696E+02 0.405E+02 -.716E+01 0.737E+02 -.441E+02 0.113E+01 -.415E+01 0.367E+01 -.158E-04 0.695E-05 -.112E-04
-.298E+02 -.499E+02 -.540E+02 0.321E+02 0.516E+02 0.590E+02 -.213E+01 -.192E+01 -.489E+01 -.654E-05 -.300E-05 0.334E-05
0.954E+01 0.771E+02 -.396E+02 -.874E+01 -.823E+02 0.419E+02 -.666E+00 0.512E+01 -.233E+01 -.252E-05 -.116E-05 0.821E-06
0.413E+02 -.136E+02 -.710E+02 -.432E+02 0.173E+02 0.751E+02 0.177E+01 -.360E+01 -.400E+01 -.181E-05 -.502E-05 0.114E-04
0.699E+02 0.353E+02 0.335E+02 -.742E+02 -.356E+02 -.377E+02 0.399E+01 0.314E+00 0.409E+01 0.111E-05 -.941E-05 -.326E-05
0.431E+01 0.290E-01 0.244E+00 -.431E+01 -.295E-01 -.245E+00 0.133E-02 0.680E-03 0.122E-03 0.198E-05 -.221E-05 -.788E-06
-.723E+02 0.105E+02 0.590E+02 0.758E+02 -.116E+02 -.636E+02 -.380E+01 0.154E+01 0.394E+01 -.606E-04 0.502E-05 0.513E-04
-.737E+02 -.304E+02 -.464E+02 0.770E+02 0.329E+02 0.509E+02 -.328E+01 -.203E+01 -.424E+01 -.537E-04 -.252E-04 -.357E-04
0.875E+02 -.117E+02 0.644E+00 -.928E+02 0.110E+02 -.834E+00 0.548E+01 0.802E+00 0.608E-01 -.182E-04 0.888E-05 -.246E-06
0.133E+02 -.533E+02 -.629E+02 -.121E+02 0.559E+02 0.674E+02 -.117E+01 -.258E+01 -.471E+01 -.196E-04 0.101E-04 0.190E-04
0.178E+02 -.593E+02 0.494E+02 -.163E+02 0.625E+02 -.534E+02 -.151E+01 -.325E+01 0.418E+01 -.195E-04 0.652E-05 -.174E-04
-.921E+02 0.231E+03 -.576E+02 0.122E+03 -.250E+03 0.559E+02 -.301E+02 0.186E+02 0.186E+01 -.751E-04 -.704E-04 -.482E-05
-.216E+03 0.239E+03 -.432E+01 0.227E+03 -.277E+03 0.119E+02 -.122E+02 0.372E+02 -.754E+01 0.627E-04 0.137E-03 -.885E-04
0.187E+03 0.319E+02 0.242E+02 -.199E+03 -.600E+02 -.220E+02 0.123E+02 0.281E+02 -.216E+01 -.347E-04 -.361E-04 -.350E-04
-----------------------------------------------------------------------------------------------
0.231E+02 -.662E+02 0.971E+01 0.568E-13 0.711E-13 0.142E-13 -.231E+02 0.661E+02 -.971E+01 -.216E-03 -.274E-03 -.112E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.26493 9.66954 10.20707 -0.059988 0.023089 0.084129
7.16495 11.36027 9.27133 0.360767 -0.179395 0.337772
7.12518 12.73639 9.71931 0.416037 -0.047396 -0.022439
4.70575 7.77792 11.46605 0.153049 -0.115043 -0.085780
8.42765 10.44462 9.50920 -0.342778 0.379517 0.121116
4.06319 11.44120 10.36207 -0.204309 0.317191 -0.010123
6.68419 11.36992 8.27765 0.477630 -0.610859 -0.223393
6.89058 13.53034 9.00645 -0.323819 -0.036826 0.070835
7.53947 13.08739 10.66557 0.086349 -0.201609 0.120068
4.84098 6.78570 11.91623 0.132678 -0.070701 -0.001387
4.37016 8.47461 12.24344 -0.101223 0.081289 0.061371
3.94221 7.71175 10.68547 -0.262907 -0.009747 -0.043890
24.63768 9.97813 9.70503 0.000111 0.000712 -0.000254
9.14037 10.17044 8.72184 -0.257022 0.468810 -0.715874
9.03987 10.84617 10.32240 0.080572 0.430296 0.218633
2.96771 11.28101 10.34418 0.167782 0.115033 -0.129152
4.30723 11.95457 11.31370 0.026681 -0.032829 -0.215157
4.36624 12.08838 9.51451 -0.077044 -0.095186 0.161812
5.95018 8.18489 10.90032 -0.056478 0.029499 0.097274
7.87103 9.21235 9.95795 -0.328937 -0.370968 0.082234
4.66696 10.16540 10.31122 0.112849 -0.074876 0.092205
-----------------------------------------------------------------------------------
total drift: -0.009672 -0.011131 0.001059
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -110.7267344275 eV
energy without entropy= -110.7325323329 energy(sigma->0) = -110.72866706
d Force = 0.8351986E-01[ 0.644E-01, 0.103E+00] d Energy = 0.8357985E-01-0.600E-04
d Force = 0.1067720E+01[ 0.109E+01, 0.105E+01] d Ewald = 0.1068097E+01-0.377E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.083580 1 .order -0.083520 -0.102592 -0.064448
(g-gl).g = 0.311E+00 g.g = 0.292E+00 gl.gl = 0.757E+00
g(Force) = 0.292E+00 g(Stress)= 0.000E+00 ortho =-0.560E-02
gamma = 0.41049
trial = 0.35374
opt step = 0.95143 (harmonic = 0.95143) maximal distance =0.06710630
next E = -110.781121 (d E = -0.13797)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 1) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.3535240E-01 (-0.8259866E+00)
number of electron 53.9999942 magnetization 1.9999998
augmentation part 2.4282604 magnetization 0.0497915
free energy = -0.110762081863E+03 energy without entropy= -0.110767879768E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 2) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1356352E-01 (-0.1962873E-01)
number of electron 53.9999942 magnetization 1.9999998
augmentation part 2.4282980 magnetization 0.0499496
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8702
0.8702
free energy = -0.110775645381E+03 energy without entropy= -0.110781443286E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.6495678E-03 (-0.8574783E-03)
number of electron 53.9999942 magnetization 1.9999998
augmentation part 2.4280170 magnetization 0.0493217
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2288
0.7999 1.6577
free energy = -0.110776294948E+03 energy without entropy= -0.110782092854E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.4404819E-03 (-0.3923343E-03)
number of electron 53.9999942 magnetization 1.9999998
augmentation part 2.4287992 magnetization 0.0489076
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2185
2.0952 0.9145 0.6458
free energy = -0.110775854466E+03 energy without entropy= -0.110781652372E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1436355E-02 (-0.7846942E-04)
number of electron 53.9999942 magnetization 1.9999998
augmentation part 2.4286256 magnetization 0.0489483
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1648
2.2310 0.9112 0.9112 0.6056
free energy = -0.110777290821E+03 energy without entropy= -0.110783088727E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4737895E-03 (-0.1482735E-04)
number of electron 53.9999942 magnetization 1.9999998
augmentation part 2.4282694 magnetization 0.0490321
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1746
2.3648 1.0970 1.0970 0.7193 0.5946
free energy = -0.110777764611E+03 energy without entropy= -0.110783562516E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 7) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2973101E-03 (-0.2162775E-05)
number of electron 53.9999942 magnetization 1.9999998
augmentation part 2.4283546 magnetization 0.0490507
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1845
2.4077 1.2647 1.2647 0.8430 0.7345 0.5925
free energy = -0.110778061921E+03 energy without entropy= -0.110783859826E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 8) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2958556E-03 (-0.1181073E-05)
number of electron 53.9999942 magnetization 1.9999998
augmentation part 2.4284317 magnetization 0.0490636
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2265
2.5330 1.7563 1.1539 0.9325 0.9325 0.6029 0.6743
free energy = -0.110778357777E+03 energy without entropy= -0.110784155682E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 9) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.2119071E-03 (-0.7274508E-06)
number of electron 53.9999942 magnetization 1.9999998
augmentation part 2.4284266 magnetization 0.0490689
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2126
2.6298 1.7575 1.2880 0.9676 0.9676 0.8196 0.6111 0.6597
free energy = -0.110778569684E+03 energy without entropy= -0.110784367589E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 10) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.1392850E-03 (-0.3093082E-06)
number of electron 53.9999942 magnetization 1.9999998
augmentation part 2.4284082 magnetization 0.0490660
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2563
2.6907 1.9585 1.3708 1.3708 0.9537 0.9537 0.7338 0.6166 0.6578
free energy = -0.110778708969E+03 energy without entropy= -0.110784506874E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 11) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1867110E-03 (-0.5588075E-06)
number of electron 53.9999942 magnetization 1.9999999
augmentation part 2.4283994 magnetization 0.0490636
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3191
3.0239 2.4603 1.4914 1.4914 0.9589 0.9589 0.8547 0.6267 0.6465 0.6788
free energy = -0.110778895680E+03 energy without entropy= -0.110784693585E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 12) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1017232E-03 (-0.3793519E-06)
number of electron 53.9999942 magnetization 1.9999999
augmentation part 2.4284055 magnetization 0.0490628
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3844
3.8057 2.5444 1.5606 1.5606 0.9938 0.9938 1.0585 0.8031 0.6287 0.6287
0.6501
free energy = -0.110778997403E+03 energy without entropy= -0.110784795308E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 13) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.4918480E-04 (-0.2094418E-06)
number of electron 53.9999942 magnetization 1.9999999
augmentation part 2.4284125 magnetization 0.0490619
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4954
5.0304 2.5870 1.7974 1.6212 1.2333 0.9708 0.9708 1.0885 0.7438 0.6593
0.6210 0.6210
free energy = -0.110779046588E+03 energy without entropy= -0.110784844493E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 14) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2653985E-04 (-0.1442187E-06)
number of electron 53.9999942 magnetization 1.9999999
augmentation part 2.4284143 magnetization 0.0490607
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5533
5.9042 2.6328 2.0517 1.6560 1.2103 1.2103 0.9899 0.9899 0.9462 0.7042
0.6577 0.6200 0.6200
free energy = -0.110779073128E+03 energy without entropy= -0.110784871033E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 15) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.9797438E-05 (-0.5597251E-07)
number of electron 53.9999942 magnetization 1.9999999
augmentation part 2.4284143 magnetization 0.0490607
free energy = -0.110779082925E+03 energy without entropy= -0.110784880830E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.4689 2 -58.8588 3 -58.5090 4 -59.2872 5 -59.7229
6 -59.8070 7 -41.9610 8 -41.9735 9 -41.8698 10 -41.7258
11 -41.6657 12 -41.6198 13 -20.3312 14 -41.6491 15 -41.6914
16 -42.0053 17 -41.9836 18 -41.9572 19 -80.2181 20 -80.3177
21 -80.7340
E-fermi : -4.0642 XC(G=0): -0.2612 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.7860 1.00000
2 -25.3729 1.00000
3 -24.5922 1.00000
4 -19.0235 1.00000
5 -17.1101 1.00000
6 -16.6986 1.00000
7 -16.0526 1.00000
8 -14.5085 1.00000
9 -12.8755 1.00000
10 -12.1780 1.00000
11 -11.7644 1.00000
12 -11.1833 1.00000
13 -11.1322 1.00000
14 -10.9934 1.00000
15 -10.5546 1.00000
16 -10.3306 1.00000
17 -10.1562 1.00000
18 -9.8206 1.00000
19 -8.8374 1.00000
20 -8.4349 1.00000
21 -7.6359 1.00000
22 -7.5373 1.00000
23 -7.4399 1.00000
24 -7.0669 1.00000
25 -6.8400 1.00000
26 -6.5696 1.00000
27 -6.1958 1.00000
28 -4.2325 1.00000
29 -1.7864 -0.00000
30 -1.3547 -0.00000
31 -0.4985 -0.00000
32 -0.2154 -0.00000
33 -0.0434 -0.00000
34 0.0110 -0.00000
35 0.0448 -0.00000
36 0.2060 -0.00000
37 0.2656 -0.00000
38 0.2827 -0.00000
39 0.3282 -0.00000
40 0.3539 -0.00000
41 0.3743 -0.00000
42 0.3876 -0.00000
43 0.4066 -0.00000
44 0.4753 -0.00000
45 0.5122 -0.00000
46 0.5465 -0.00000
47 0.5482 -0.00000
48 0.5977 -0.00000
49 0.6144 -0.00000
50 0.6343 -0.00000
51 0.6659 -0.00000
52 0.6893 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.7420 1.00000
2 -25.3206 1.00000
3 -24.5727 1.00000
4 -18.7622 1.00000
5 -17.0800 1.00000
6 -16.6507 1.00000
7 -15.8487 1.00000
8 -14.2663 1.00000
9 -12.8276 1.00000
10 -12.1189 1.00000
11 -11.7159 1.00000
12 -11.1454 1.00000
13 -11.0814 1.00000
14 -10.9354 1.00000
15 -10.5443 1.00000
16 -10.3052 1.00000
17 -10.0537 1.00000
18 -9.7774 1.00000
19 -8.7331 1.00000
20 -8.2624 1.00000
21 -7.5639 1.00000
22 -7.3347 1.00000
23 -7.0330 1.00000
24 -6.7722 1.00000
25 -6.3379 1.00000
26 -6.1572 1.00000
27 -2.8895 -0.00000
28 -1.4990 -0.00000
29 -1.0398 -0.00000
30 -0.4215 -0.00000
31 -0.1625 -0.00000
32 0.0058 -0.00000
33 0.0716 -0.00000
34 0.1194 -0.00000
35 0.2307 -0.00000
36 0.3105 -0.00000
37 0.3175 -0.00000
38 0.3973 -0.00000
39 0.4366 -0.00000
40 0.4668 -0.00000
41 0.4852 -0.00000
42 0.5051 -0.00000
43 0.5268 -0.00000
44 0.5369 -0.00000
45 0.5602 -0.00000
46 0.6271 -0.00000
47 0.6478 -0.00000
48 0.6714 -0.00000
49 0.6803 -0.00000
50 0.7230 -0.00000
51 0.7375 -0.00000
52 0.7725 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.706 27.501 0.003 -0.004 -0.002 0.005 -0.007 -0.004
27.501 38.385 0.004 -0.005 -0.003 0.007 -0.010 -0.006
0.003 0.004 4.357 0.003 0.002 8.129 0.006 0.003
-0.004 -0.005 0.003 4.365 0.002 0.006 8.143 0.003
-0.002 -0.003 0.002 0.002 4.357 0.003 0.003 8.130
0.005 0.007 8.129 0.006 0.003 15.177 0.011 0.006
-0.007 -0.010 0.006 8.143 0.003 0.011 15.203 0.006
-0.004 -0.006 0.003 0.003 8.130 0.006 0.006 15.178
pseudopotential strength for first ion, spin component: 2
19.678 27.462 -0.003 -0.001 -0.005 -0.005 -0.003 -0.009
27.462 38.332 -0.004 -0.002 -0.006 -0.007 -0.004 -0.012
-0.003 -0.004 4.344 0.003 -0.001 8.106 0.005 -0.001
-0.001 -0.002 0.003 4.350 0.001 0.005 8.117 0.002
-0.005 -0.006 -0.001 0.001 4.350 -0.001 0.002 8.116
-0.005 -0.007 8.106 0.005 -0.001 15.134 0.010 -0.002
-0.003 -0.004 0.005 8.117 0.002 0.010 15.154 0.003
-0.009 -0.012 -0.001 0.002 8.116 -0.002 0.003 15.152
total augmentation occupancy for first ion, spin component: 1
9.540 -4.934 -1.581 0.603 -0.576 0.592 -0.226 0.196
-4.934 2.874 1.067 -0.387 0.412 -0.357 0.130 -0.120
-1.581 1.067 4.541 -1.052 -0.711 -1.379 0.373 0.272
0.603 -0.387 -1.052 2.212 -0.839 0.373 -0.563 0.299
-0.576 0.412 -0.711 -0.839 6.307 0.273 0.298 -2.084
0.592 -0.357 -1.379 0.373 0.273 0.450 -0.134 -0.100
-0.226 0.130 0.373 -0.563 0.298 -0.134 0.157 -0.109
0.196 -0.120 0.272 0.299 -2.084 -0.100 -0.109 0.719
total augmentation occupancy for first ion, spin component: 2
0.309 -0.256 -0.037 0.014 -0.023 -0.012 0.006 -0.003
-0.256 0.264 0.100 -0.039 0.048 0.004 -0.003 0.000
-0.037 0.100 0.110 -0.023 0.026 -0.014 0.001 0.003
0.014 -0.039 -0.023 0.067 -0.009 0.001 -0.012 0.001
-0.023 0.048 0.026 -0.009 0.058 0.003 0.001 -0.021
-0.012 0.004 -0.014 0.001 0.003 0.004 -0.001 -0.002
0.006 -0.003 0.001 -0.012 0.001 -0.001 0.003 -0.001
-0.003 0.000 0.003 0.001 -0.021 -0.002 -0.001 0.009
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1359.24754 2619.71746 535.64357 65.03915 -659.02891 -567.50089
Hartree 1880.19057 3075.62110 1474.26607 81.31811 -517.84557 -450.49023
E(xc) -214.64842 -214.02169 -215.34528 -0.07893 -0.27531 -0.11188
Local -3802.89483 -6251.32590 -2590.46544 -143.94346 1171.99967 1013.46499
n-local -86.56190 -88.62989 -97.62616 0.04265 -3.24713 -3.81438
augment 13.51199 13.67418 15.98730 -0.25425 0.73457 0.94207
Kinetic 846.28969 841.67889 872.98731 -0.58921 7.27232 7.43658
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.9212170 -2.3417124 -3.6084795 1.5340555 -0.3903693 -0.0737290
in kB -0.5235404 -0.3126532 -0.4817853 0.2048191 -0.0521201 -0.0098439
external PRESSURE = -0.4393263 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.801E+01 -.197E+02 0.179E+02 0.901E+01 0.188E+02 -.166E+02 -.103E+01 0.618E+00 -.105E+01 0.832E-04 -.842E-05 -.703E-04
-.148E+02 -.786E+02 0.942E+02 0.149E+02 0.772E+02 -.932E+02 0.158E-01 0.858E+00 -.135E+01 0.191E-03 -.455E-04 0.858E-05
-.302E+02 -.199E+03 -.120E+02 0.304E+02 0.199E+03 0.125E+02 0.296E+00 -.848E+00 -.105E+00 0.253E-04 -.112E-03 -.779E-04
0.153E+03 0.148E+03 -.107E+03 -.158E+03 -.150E+03 0.109E+03 0.581E+01 0.203E+01 -.252E+01 -.136E-03 -.114E-03 0.885E-04
-.218E+03 -.748E+02 0.729E+02 0.222E+03 0.807E+02 -.756E+02 -.322E+01 -.476E+01 0.230E+01 -.775E-04 -.538E-04 0.553E-04
0.163E+03 -.170E+03 -.112E+02 -.166E+03 0.176E+03 0.112E+02 0.294E+01 -.618E+01 -.179E-01 -.123E-03 0.437E-04 -.264E-04
0.189E+02 -.125E+02 0.840E+02 -.207E+02 0.121E+02 -.887E+02 0.221E+01 0.366E-01 0.480E+01 -.600E-05 -.561E-05 0.980E-05
0.761E+01 -.700E+02 0.404E+02 -.936E+01 0.745E+02 -.443E+02 0.137E+01 -.425E+01 0.373E+01 -.204E-04 -.652E-05 -.548E-05
-.290E+02 -.497E+02 -.545E+02 0.311E+02 0.514E+02 0.594E+02 -.201E+01 -.185E+01 -.492E+01 -.167E-04 -.144E-04 -.146E-04
0.860E+01 0.775E+02 -.397E+02 -.773E+01 -.830E+02 0.422E+02 -.822E+00 0.522E+01 -.237E+01 -.140E-04 -.111E-04 0.897E-05
0.411E+02 -.138E+02 -.707E+02 -.429E+02 0.174E+02 0.747E+02 0.170E+01 -.363E+01 -.394E+01 -.163E-04 -.311E-05 0.287E-04
0.696E+02 0.348E+02 0.335E+02 -.737E+02 -.351E+02 -.374E+02 0.393E+01 0.250E+00 0.403E+01 -.164E-04 -.170E-04 -.695E-05
0.431E+01 0.288E-01 0.246E+00 -.431E+01 -.294E-01 -.246E+00 0.149E-02 0.675E-03 0.119E-03 0.373E-05 -.317E-05 -.107E-05
-.706E+02 0.931E+01 0.594E+02 0.734E+02 -.998E+01 -.633E+02 -.346E+01 0.129E+01 0.377E+01 -.103E-03 0.124E-04 0.864E-04
-.736E+02 -.312E+02 -.458E+02 0.768E+02 0.335E+02 0.499E+02 -.317E+01 -.215E+01 -.404E+01 -.931E-04 -.367E-04 -.622E-04
0.873E+02 -.114E+02 0.109E+01 -.926E+02 0.107E+02 -.128E+01 0.546E+01 0.859E+00 0.989E-01 -.338E-04 0.211E-04 -.154E-05
0.129E+02 -.532E+02 -.627E+02 -.118E+02 0.556E+02 0.670E+02 -.122E+01 -.253E+01 -.467E+01 -.337E-04 0.235E-04 0.322E-04
0.175E+02 -.589E+02 0.494E+02 -.161E+02 0.619E+02 -.533E+02 -.150E+01 -.320E+01 0.414E+01 -.325E-04 0.174E-04 -.312E-04
-.930E+02 0.229E+03 -.579E+02 0.123E+03 -.247E+03 0.563E+02 -.301E+02 0.184E+02 0.162E+01 -.835E-04 -.803E-04 0.244E-05
-.212E+03 0.245E+03 -.452E+01 0.222E+03 -.285E+03 0.126E+02 -.114E+02 0.386E+02 -.771E+01 0.196E-03 0.384E-03 -.239E-03
0.187E+03 0.317E+02 0.231E+02 -.199E+03 -.597E+02 -.207E+02 0.125E+02 0.280E+02 -.244E+01 -.764E-04 -.949E-05 -.566E-04
-----------------------------------------------------------------------------------------------
0.216E+02 -.669E+02 0.107E+02 0.284E-13 -.185E-12 0.711E-14 -.217E+02 0.669E+02 -.107E+02 -.384E-03 -.181E-04 -.273E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.25946 9.67617 10.21499 -0.025903 -0.293642 0.201692
7.18126 11.37222 9.28683 0.087720 -0.580977 -0.324447
7.14499 12.73835 9.71272 0.452806 -0.018655 0.400585
4.69813 7.76743 11.46857 0.183974 0.285961 -0.226883
8.41175 10.43297 9.51690 0.849416 1.156389 -0.373576
4.05841 11.44701 10.36153 -0.114144 0.307518 0.003322
6.72634 11.33841 8.27162 0.411427 -0.434204 0.089149
6.87469 13.52187 9.01697 -0.373319 0.199720 -0.131122
7.53957 13.08334 10.67280 0.074100 -0.167056 0.003276
4.85321 6.78443 11.91422 0.048880 -0.276587 0.092729
4.36866 8.47398 12.24374 -0.123948 -0.037573 0.030026
3.93031 7.70988 10.68372 -0.114967 -0.051652 0.079913
24.63769 9.97816 9.70506 0.000647 0.000560 -0.001228
9.12813 10.18070 8.68841 -0.670100 0.622805 -0.056049
9.02982 10.86473 10.32345 0.072942 0.168572 0.022577
2.96338 11.27817 10.33773 0.205111 0.181769 -0.086763
4.31202 11.95812 11.31657 -0.072051 -0.055372 -0.335553
4.36450 12.09363 9.50884 -0.104737 -0.183468 0.263711
5.94788 8.18173 10.90914 -0.017043 0.216754 -0.052382
7.87475 9.22275 9.94895 -0.852881 -1.040402 0.360560
4.66156 10.16695 10.31822 0.082069 -0.000459 0.040463
-----------------------------------------------------------------------------------
total drift: -0.020947 -0.009557 0.021095
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -110.7790829250 eV
energy without entropy= -110.7848808304 energy(sigma->0) = -110.78101556
d Force = 0.5202330E-01[-0.485E-02, 0.109E+00] d Energy = 0.5234850E-01-0.325E-03
d Force = 0.1881814E+01[ 0.193E+01, 0.184E+01] d Ewald = 0.1883765E+01-0.195E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.5824732E-01 (-0.2216405E+00)
number of electron 53.9999936 magnetization 1.9999999
augmentation part 2.4259793 magnetization 0.0493571
free energy = -0.110837320444E+03 energy without entropy= -0.110843118350E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3185822E-02 (-0.5206137E-02)
number of electron 53.9999936 magnetization 1.9999999
augmentation part 2.4243395 magnetization 0.0494446
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8409
0.8409
free energy = -0.110840506266E+03 energy without entropy= -0.110846304172E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.6176943E-03 (-0.2299042E-03)
number of electron 53.9999936 magnetization 1.9999999
augmentation part 2.4249554 magnetization 0.0494013
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1816
0.7724 1.5909
free energy = -0.110841123961E+03 energy without entropy= -0.110846921866E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 4) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.2245903E-03 (-0.7200912E-04)
number of electron 53.9999936 magnetization 1.9999999
augmentation part 2.4249806 magnetization 0.0493682
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2394
2.1485 0.9258 0.6440
free energy = -0.110841348551E+03 energy without entropy= -0.110847146456E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.4050749E-03 (-0.2322331E-04)
number of electron 53.9999936 magnetization 1.9999999
augmentation part 2.4248258 magnetization 0.0493802
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1392
2.2908 0.8326 0.8326 0.6009
free energy = -0.110841753626E+03 energy without entropy= -0.110847551531E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5915596E-04 (-0.2115231E-05)
number of electron 53.9999936 magnetization 1.9999999
augmentation part 2.4248695 magnetization 0.0493884
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2098
2.3903 1.1815 1.1815 0.7058 0.5900
free energy = -0.110841812782E+03 energy without entropy= -0.110847610687E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 7) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.5676152E-04 (-0.2012445E-05)
number of electron 53.9999936 magnetization 1.9999999
augmentation part 2.4249118 magnetization 0.0493945
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1605
2.3911 1.3154 1.3154 0.6723 0.6723 0.5967
free energy = -0.110841869543E+03 energy without entropy= -0.110847667449E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 8) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1394743E-04 (-0.3738265E-06)
number of electron 53.9999936 magnetization 1.9999999
augmentation part 2.4248884 magnetization 0.0493978
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2159
2.4877 1.7035 1.0115 1.0115 1.0269 0.6642 0.6062
free energy = -0.110841883491E+03 energy without entropy= -0.110847681396E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 9) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.2015184E-04 (-0.4031198E-06)
number of electron 53.9999936 magnetization 1.9999999
augmentation part 2.4248599 magnetization 0.0494024
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1850
2.6094 1.4217 1.4217 0.9704 0.9704 0.8147 0.6573 0.6140
free energy = -0.110841903643E+03 energy without entropy= -0.110847701548E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 10) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1865044E-04 (-0.9011945E-07)
number of electron 53.9999936 magnetization 1.9999999
augmentation part 2.4248656 magnetization 0.0494025
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2100
2.6565 1.6201 1.6201 1.0268 1.0268 0.9933 0.6307 0.6307 0.6847
free energy = -0.110841922293E+03 energy without entropy= -0.110847720198E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 11) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2058526E-04 (-0.4894010E-07)
number of electron 53.9999936 magnetization 1.9999999
augmentation part 2.4248683 magnetization 0.0494027
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2349
2.6880 2.0881 1.3728 1.3728 1.0259 1.0259 0.8518 0.6242 0.6242 0.6755
free energy = -0.110841942878E+03 energy without entropy= -0.110847740784E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 12) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2397997E-04 (-0.4379203E-07)
number of electron 53.9999936 magnetization 1.9999999
augmentation part 2.4248652 magnetization 0.0494038
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2995
2.9996 2.4592 1.5363 1.5363 1.0212 1.0212 1.0007 0.8121 0.6233 0.6233
0.6616
free energy = -0.110841966858E+03 energy without entropy= -0.110847764764E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 13) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.2523823E-04 (-0.4873689E-07)
number of electron 53.9999936 magnetization 1.9999999
augmentation part 2.4248627 magnetization 0.0494047
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3967
4.0519 2.5523 1.5770 1.5770 1.0418 1.0418 1.1343 1.1343 0.7464 0.6648
0.6195 0.6195
free energy = -0.110841992097E+03 energy without entropy= -0.110847790002E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 14) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1892458E-04 (-0.4253139E-07)
number of electron 53.9999936 magnetization 1.9999999
augmentation part 2.4248618 magnetization 0.0494049
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4647
5.1064 2.6221 1.9520 1.3785 1.3785 1.0346 1.0346 1.0500 0.8727 0.7182
0.6588 0.6171 0.6171
free energy = -0.110842011021E+03 energy without entropy= -0.110847808926E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 15) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.8621043E-05 (-0.1469661E-07)
number of electron 53.9999936 magnetization 1.9999999
augmentation part 2.4248618 magnetization 0.0494049
free energy = -0.110842019642E+03 energy without entropy= -0.110847817547E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.4508 2 -58.8481 3 -58.5062 4 -59.2904 5 -59.7140
6 -59.8090 7 -41.9512 8 -41.9450 9 -41.9191 10 -41.6905
11 -41.6408 12 -41.6002 13 -19.5778 14 -41.6604 15 -41.7266
16 -42.0427 17 -42.0234 18 -41.9970 19 -80.2146 20 -80.2828
21 -80.7260
E-fermi : -4.0441 XC(G=0): -0.2544 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.7185 1.00000
2 -25.2899 1.00000
3 -24.5801 1.00000
4 -19.0413 1.00000
5 -17.1220 1.00000
6 -16.6959 1.00000
7 -16.0725 1.00000
8 -14.4711 1.00000
9 -12.8657 1.00000
10 -12.1546 1.00000
11 -11.7569 1.00000
12 -11.1638 1.00000
13 -11.1242 1.00000
14 -10.9951 1.00000
15 -10.5448 1.00000
16 -10.3197 1.00000
17 -10.1390 1.00000
18 -9.7872 1.00000
19 -8.8324 1.00000
20 -8.4589 1.00000
21 -7.6505 1.00000
22 -7.5377 1.00000
23 -7.4478 1.00000
24 -7.0728 1.00000
25 -6.8553 1.00000
26 -6.5621 1.00000
27 -6.2113 1.00000
28 -4.2125 1.00000
29 -1.7837 -0.00000
30 -1.3295 -0.00000
31 -0.5028 -0.00000
32 -0.2210 -0.00000
33 -0.0403 -0.00000
34 0.0032 -0.00000
35 0.0482 -0.00000
36 0.1964 -0.00000
37 0.2703 -0.00000
38 0.2969 -0.00000
39 0.3251 -0.00000
40 0.3482 -0.00000
41 0.3816 -0.00000
42 0.3999 -0.00000
43 0.4074 -0.00000
44 0.4812 -0.00000
45 0.5138 -0.00000
46 0.5489 -0.00000
47 0.5812 -0.00000
48 0.5976 -0.00000
49 0.6129 -0.00000
50 0.6291 -0.00000
51 0.6717 -0.00000
52 0.7153 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6721 1.00000
2 -25.2385 1.00000
3 -24.5599 1.00000
4 -18.7877 1.00000
5 -17.0923 1.00000
6 -16.6424 1.00000
7 -15.8621 1.00000
8 -14.2367 1.00000
9 -12.8184 1.00000
10 -12.0969 1.00000
11 -11.7081 1.00000
12 -11.1300 1.00000
13 -11.0802 1.00000
14 -10.9258 1.00000
15 -10.5349 1.00000
16 -10.2949 1.00000
17 -10.0361 1.00000
18 -9.7419 1.00000
19 -8.7343 1.00000
20 -8.2857 1.00000
21 -7.5790 1.00000
22 -7.3425 1.00000
23 -7.0418 1.00000
24 -6.7841 1.00000
25 -6.3346 1.00000
26 -6.1633 1.00000
27 -2.8744 -0.00000
28 -1.4899 -0.00000
29 -1.0201 -0.00000
30 -0.4206 -0.00000
31 -0.1644 -0.00000
32 -0.0003 -0.00000
33 0.0706 -0.00000
34 0.1316 -0.00000
35 0.2407 -0.00000
36 0.3179 -0.00000
37 0.3261 -0.00000
38 0.3968 -0.00000
39 0.4397 -0.00000
40 0.4725 -0.00000
41 0.4881 -0.00000
42 0.5150 -0.00000
43 0.5328 -0.00000
44 0.5390 -0.00000
45 0.5852 -0.00000
46 0.6364 -0.00000
47 0.6546 -0.00000
48 0.6718 -0.00000
49 0.6846 -0.00000
50 0.7225 -0.00000
51 0.7560 -0.00000
52 0.7839 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.704 27.499 0.003 -0.004 -0.003 0.006 -0.007 -0.005
27.499 38.382 0.005 -0.005 -0.004 0.008 -0.009 -0.007
0.003 0.005 4.357 0.003 0.002 8.129 0.006 0.003
-0.004 -0.005 0.003 4.365 0.002 0.006 8.143 0.003
-0.003 -0.004 0.002 0.002 4.357 0.003 0.003 8.130
0.006 0.008 8.129 0.006 0.003 15.177 0.011 0.006
-0.007 -0.009 0.006 8.143 0.003 0.011 15.203 0.006
-0.005 -0.007 0.003 0.003 8.130 0.006 0.006 15.178
pseudopotential strength for first ion, spin component: 2
19.676 27.460 -0.002 -0.001 -0.005 -0.005 -0.003 -0.009
27.460 38.328 -0.003 -0.002 -0.007 -0.007 -0.004 -0.013
-0.002 -0.003 4.344 0.003 -0.001 8.106 0.005 -0.001
-0.001 -0.002 0.003 4.350 0.001 0.005 8.116 0.002
-0.005 -0.007 -0.001 0.001 4.350 -0.001 0.002 8.116
-0.005 -0.007 8.106 0.005 -0.001 15.134 0.009 -0.002
-0.003 -0.004 0.005 8.116 0.002 0.009 15.154 0.003
-0.009 -0.013 -0.001 0.002 8.116 -0.002 0.003 15.152
total augmentation occupancy for first ion, spin component: 1
9.578 -4.956 -1.617 0.602 -0.581 0.606 -0.226 0.198
-4.956 2.885 1.087 -0.385 0.416 -0.365 0.131 -0.122
-1.617 1.087 4.561 -1.049 -0.725 -1.387 0.372 0.277
0.602 -0.385 -1.049 2.222 -0.846 0.373 -0.567 0.302
-0.581 0.416 -0.725 -0.846 6.328 0.278 0.301 -2.091
0.606 -0.365 -1.387 0.373 0.278 0.453 -0.134 -0.102
-0.226 0.131 0.372 -0.567 0.301 -0.134 0.158 -0.110
0.198 -0.122 0.277 0.302 -2.091 -0.102 -0.110 0.721
total augmentation occupancy for first ion, spin component: 2
0.311 -0.256 -0.037 0.013 -0.022 -0.012 0.005 -0.003
-0.256 0.264 0.102 -0.037 0.047 0.004 -0.003 0.000
-0.037 0.102 0.114 -0.022 0.027 -0.014 0.001 0.003
0.013 -0.037 -0.022 0.067 -0.009 0.001 -0.012 0.002
-0.022 0.047 0.027 -0.009 0.059 0.003 0.001 -0.022
-0.012 0.004 -0.014 0.001 0.003 0.004 -0.001 -0.002
0.005 -0.003 0.001 -0.012 0.001 -0.001 0.003 -0.001
-0.003 0.000 0.003 0.002 -0.022 -0.002 -0.001 0.009
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1357.12144 2617.64895 536.42095 64.98450 -656.07747 -566.95146
Hartree 1877.93055 3075.59811 1473.62325 82.48207 -516.85773 -450.99647
E(xc) -214.61498 -213.99047 -215.29703 -0.08180 -0.26763 -0.10681
Local -3798.48162 -6249.80279 -2590.27465 -145.16410 1168.42461 1013.70453
n-local -86.45967 -88.40716 -97.56574 0.06113 -3.26458 -3.84337
augment 13.48314 13.65880 15.97522 -0.25876 0.72900 0.93604
Kinetic 846.33759 841.43083 872.45412 -0.80702 6.96206 7.32450
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.7394010 -2.9195637 -3.7197374 1.2160228 -0.3517334 0.0669661
in kB -0.4992653 -0.3898049 -0.4966399 0.1623570 -0.0469616 0.0089410
external PRESSURE = -0.4619034 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.806E+01 -.211E+02 0.172E+02 0.911E+01 0.200E+02 -.160E+02 -.103E+01 0.804E+00 -.109E+01 0.334E-04 -.771E-05 -.453E-05
-.131E+02 -.796E+02 0.933E+02 0.130E+02 0.783E+02 -.922E+02 0.115E+00 0.784E+00 -.141E+01 0.737E-05 0.356E-05 0.253E-04
-.317E+02 -.199E+03 -.111E+02 0.319E+02 0.200E+03 0.114E+02 0.522E-01 -.875E+00 -.152E+00 -.416E-05 0.438E-04 0.142E-04
0.153E+03 0.149E+03 -.106E+03 -.159E+03 -.150E+03 0.108E+03 0.580E+01 0.204E+01 -.247E+01 -.222E-04 0.124E-03 -.178E-04
-.219E+03 -.705E+02 0.707E+02 0.222E+03 0.761E+02 -.733E+02 -.329E+01 -.480E+01 0.227E+01 -.113E-03 -.496E-04 0.528E-04
0.162E+03 -.169E+03 -.106E+02 -.165E+03 0.176E+03 0.107E+02 0.299E+01 -.623E+01 -.263E-01 -.968E-04 0.102E-03 0.779E-05
0.183E+02 -.119E+02 0.843E+02 -.201E+02 0.114E+02 -.891E+02 0.213E+01 0.139E+00 0.484E+01 -.193E-04 0.730E-05 -.674E-05
0.869E+01 -.697E+02 0.402E+02 -.105E+02 0.740E+02 -.439E+02 0.148E+01 -.418E+01 0.368E+01 -.112E-04 0.975E-05 -.389E-06
-.286E+02 -.497E+02 -.549E+02 0.307E+02 0.515E+02 0.600E+02 -.197E+01 -.185E+01 -.501E+01 -.133E-04 0.131E-04 0.906E-05
0.826E+01 0.774E+02 -.396E+02 -.741E+01 -.828E+02 0.420E+02 -.861E+00 0.517E+01 -.235E+01 -.150E-04 0.733E-04 -.228E-04
0.411E+02 -.137E+02 -.706E+02 -.429E+02 0.173E+02 0.746E+02 0.169E+01 -.361E+01 -.392E+01 0.902E-05 0.887E-05 -.326E-04
0.696E+02 0.346E+02 0.333E+02 -.736E+02 -.350E+02 -.372E+02 0.393E+01 0.244E+00 0.399E+01 0.240E-04 0.353E-04 0.216E-04
0.431E+01 0.288E-01 0.246E+00 -.431E+01 -.294E-01 -.246E+00 0.152E-02 0.688E-03 0.102E-03 0.132E-04 0.232E-05 -.116E-05
-.698E+02 0.922E+01 0.601E+02 0.725E+02 -.989E+01 -.638E+02 -.337E+01 0.127E+01 0.385E+01 -.201E-04 0.186E-06 0.112E-04
-.734E+02 -.311E+02 -.459E+02 0.766E+02 0.334E+02 0.500E+02 -.315E+01 -.219E+01 -.407E+01 -.241E-04 -.383E-06 -.929E-06
0.874E+02 -.111E+02 0.136E+01 -.928E+02 0.104E+02 -.154E+01 0.550E+01 0.900E+00 0.122E+00 -.687E-04 0.225E-04 -.370E-06
0.126E+02 -.532E+02 -.628E+02 -.115E+02 0.557E+02 0.672E+02 -.126E+01 -.253E+01 -.471E+01 -.132E-04 0.468E-04 0.546E-04
0.173E+02 -.588E+02 0.497E+02 -.158E+02 0.619E+02 -.536E+02 -.152E+01 -.321E+01 0.419E+01 -.140E-04 0.434E-04 -.406E-04
-.927E+02 0.229E+03 -.587E+02 0.123E+03 -.247E+03 0.572E+02 -.302E+02 0.184E+02 0.152E+01 -.120E-03 0.164E-03 0.180E-04
-.213E+03 0.244E+03 -.231E+01 0.224E+03 -.282E+03 0.981E+01 -.115E+02 0.381E+02 -.728E+01 -.165E-03 -.436E-04 0.321E-05
0.187E+03 0.304E+02 0.227E+02 -.200E+03 -.581E+02 -.202E+02 0.127E+02 0.277E+02 -.256E+01 0.615E-04 -.180E-03 0.378E-04
-----------------------------------------------------------------------------------------------
0.218E+02 -.662E+02 0.106E+02 -.284E-13 0.171E-12 -.462E-13 -.218E+02 0.662E+02 -.106E+02 -.572E-03 0.418E-03 0.128E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.25680 9.67602 10.22054 0.024460 -0.256630 0.161467
7.18929 11.37141 9.29023 0.037231 -0.507381 -0.365914
7.15835 12.73902 9.71400 0.286370 -0.041731 0.150394
4.69671 7.76581 11.46731 0.150662 0.231681 -0.139271
8.41363 10.43989 9.51638 0.637370 0.751713 -0.275931
4.05514 11.45275 10.36132 -0.003383 0.100892 -0.002744
6.74902 11.32015 8.26991 0.332064 -0.333956 0.118433
6.86388 13.52024 9.02020 -0.317431 0.124395 -0.034591
7.54038 13.07984 10.67599 0.133526 -0.108595 0.096424
4.85906 6.78100 11.91430 -0.005569 -0.185428 0.049795
4.36671 8.47331 12.24419 -0.115775 -0.088405 -0.001452
3.92392 7.70852 10.68378 -0.036669 -0.058495 0.117455
24.63770 9.97817 9.70506 0.000691 0.000464 -0.001402
9.11583 10.19165 8.67324 -0.647859 0.587213 0.078061
9.02619 10.87458 10.32414 0.135661 0.073825 0.016526
2.96362 11.27881 10.33402 0.136708 0.193890 -0.066074
4.31336 11.95909 11.31434 -0.090512 -0.003526 -0.277365
4.36266 12.09401 9.50911 -0.079365 -0.136731 0.203438
5.94670 8.18260 10.91245 -0.060662 0.187186 -0.057653
7.86752 9.21649 9.94876 -0.550288 -0.628876 0.209361
4.66006 10.16762 10.32169 0.032771 0.098497 0.021041
-----------------------------------------------------------------------------------
total drift: -0.021803 -0.007631 0.023909
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -110.8420196421 eV
energy without entropy= -110.8478175475 energy(sigma->0) = -110.84395228
d Force = 0.6305218E-01[ 0.521E-01, 0.740E-01] d Energy = 0.6293672E-01 0.115E-03
d Force = 0.3417367E+01[ 0.343E+01, 0.341E+01] d Ewald = 0.3417317E+01 0.503E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.062937 1 .order -0.063052 -0.073991 -0.052113
(g-gl).g = 0.354E+00 g.g = 0.354E+00 gl.gl = 0.292E+00
g(Force) = 0.354E+00 g(Stress)= 0.000E+00 ortho =-0.811E-02
gamma = 1.21234
trial = 0.21522
opt step = 0.72785 (harmonic = 0.72785) maximal distance =0.07668413
next E = -110.904199 (d E = -0.12512)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3608158E-01 (-0.1258052E+01)
number of electron 53.9999930 magnetization 1.9999999
augmentation part 2.4184405 magnetization 0.0500393
free energy = -0.110878092605E+03 energy without entropy= -0.110883890511E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2074405E-01 (-0.2956051E-01)
number of electron 53.9999930 magnetization 1.9999999
augmentation part 2.4160161 magnetization 0.0503768
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8399
0.8399
free energy = -0.110898836653E+03 energy without entropy= -0.110904634558E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.2371596E-02 (-0.1094816E-02)
number of electron 53.9999930 magnetization 1.9999999
augmentation part 2.4166328 magnetization 0.0502282
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1566
0.7767 1.5366
free energy = -0.110901208249E+03 energy without entropy= -0.110907006154E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 4) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.7010720E-03 (-0.4079871E-03)
number of electron 53.9999930 magnetization 1.9999999
augmentation part 2.4166056 magnetization 0.0501135
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2251
2.1317 0.9173 0.6263
free energy = -0.110901909321E+03 energy without entropy= -0.110907707226E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1791156E-02 (-0.1200352E-03)
number of electron 53.9999930 magnetization 1.9999999
augmentation part 2.4163736 magnetization 0.0501550
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1374
2.2804 0.8350 0.8350 0.5990
free energy = -0.110903700477E+03 energy without entropy= -0.110909498383E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 6) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.2111139E-03 (-0.1206602E-04)
number of electron 53.9999930 magnetization 1.9999998
augmentation part 2.4164149 magnetization 0.0501809
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2077
2.3795 1.1844 1.1844 0.6998 0.5902
free energy = -0.110903911591E+03 energy without entropy= -0.110909709497E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 7) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2226686E-03 (-0.8060580E-05)
number of electron 53.9999930 magnetization 1.9999998
augmentation part 2.4164649 magnetization 0.0502046
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1662
2.3896 1.3046 1.3046 0.7047 0.7047 0.5892
free energy = -0.110904134260E+03 energy without entropy= -0.110909932165E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 8) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.8525642E-04 (-0.1697524E-05)
number of electron 53.9999930 magnetization 1.9999998
augmentation part 2.4164411 magnetization 0.0502164
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2264
2.5347 1.7112 1.0362 1.0362 0.9960 0.6653 0.6048
free energy = -0.110904219516E+03 energy without entropy= -0.110910017422E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 9) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.8554919E-04 (-0.1499200E-05)
number of electron 53.9999930 magnetization 1.9999998
augmentation part 2.4164145 magnetization 0.0502205
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1827
2.6173 1.5763 1.2856 0.9270 0.9270 0.8584 0.6092 0.6610
free energy = -0.110904305065E+03 energy without entropy= -0.110910102971E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 10) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.6474083E-04 (-0.2460962E-06)
number of electron 53.9999930 magnetization 1.9999998
augmentation part 2.4164224 magnetization 0.0502179
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2257
2.6603 1.6201 1.6201 1.0247 1.0247 1.0998 0.6182 0.6507 0.7123
free energy = -0.110904369806E+03 energy without entropy= -0.110910167712E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 11) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.9029814E-04 (-0.2826665E-06)
number of electron 53.9999930 magnetization 1.9999998
augmentation part 2.4164256 magnetization 0.0502180
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2460
2.7164 2.2216 1.3951 1.3951 0.9404 0.9404 0.9015 0.6275 0.6275 0.6952
free energy = -0.110904460104E+03 energy without entropy= -0.110910258010E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 12) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.8281815E-04 (-0.2169080E-06)
number of electron 53.9999930 magnetization 1.9999998
augmentation part 2.4164147 magnetization 0.0502199
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3018
3.1179 2.4868 1.4891 1.4891 0.9974 0.9974 1.0352 0.7993 0.6197 0.6197
0.6677
free energy = -0.110904542923E+03 energy without entropy= -0.110910340828E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 13) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.7114606E-04 (-0.2019141E-06)
number of electron 53.9999930 magnetization 1.9999998
augmentation part 2.4164090 magnetization 0.0502212
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3941
4.1318 2.5574 1.7586 1.3069 1.3069 0.9905 0.9905 1.0515 0.7414 0.6633
0.6151 0.6151
free energy = -0.110904614069E+03 energy without entropy= -0.110910411974E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 14) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.5422676E-04 (-0.1447906E-06)
number of electron 53.9999930 magnetization 1.9999998
augmentation part 2.4164096 magnetization 0.0502219
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4589
5.0809 2.6163 1.9641 1.3855 1.3855 0.9996 0.9996 0.9644 0.9644 0.7216
0.6514 0.6160 0.6160
free energy = -0.110904668295E+03 energy without entropy= -0.110910466201E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 15) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2812702E-04 (-0.6072934E-07)
number of electron 53.9999930 magnetization 1.9999998
augmentation part 2.4164083 magnetization 0.0502218
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4790
5.5707 2.6331 2.0279 1.3790 1.3790 1.0832 1.0832 1.0505 1.0505 0.8726
0.7003 0.6209 0.6209 0.6345
free energy = -0.110904696422E+03 energy without entropy= -0.110910494328E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 16) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2101667E-04 (-0.3919461E-07)
number of electron 53.9999930 magnetization 1.9999998
augmentation part 2.4164076 magnetization 0.0502218
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5527
6.2724 2.7230 2.1783 1.7455 1.7455 1.0328 1.0328 1.1546 1.0255 1.0255
0.7743 0.7022 0.6164 0.6164 0.6450
free energy = -0.110904717439E+03 energy without entropy= -0.110910515344E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 17) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1637405E-04 (-0.2762941E-07)
number of electron 53.9999930 magnetization 1.9999998
augmentation part 2.4164076 magnetization 0.0502219
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5826
6.7751 3.0859 2.4916 1.7320 1.3475 1.3475 1.1357 1.1357 1.0078 1.0078
0.9481 0.7421 0.6936 0.6199 0.6199 0.6316
free energy = -0.110904733813E+03 energy without entropy= -0.110910531718E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 18) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.6180869E-05 (-0.1086550E-07)
number of electron 53.9999930 magnetization 1.9999998
augmentation part 2.4164076 magnetization 0.0502219
free energy = -0.110904739994E+03 energy without entropy= -0.110910537899E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.4117 2 -58.8275 3 -58.5059 4 -59.3006 5 -59.7021
6 -59.8166 7 -41.9225 8 -41.8621 9 -42.0341 10 -41.6089
11 -41.5839 12 -41.5561 13 -19.3262 14 -41.6775 15 -41.8121
16 -42.1334 17 -42.1201 18 -42.0940 19 -80.2092 20 -80.2096
21 -80.7102
E-fermi : -4.0046 XC(G=0): -0.2574 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6113 1.00000
2 -25.0803 1.00000
3 -24.5409 1.00000
4 -19.0965 1.00000
5 -17.1584 1.00000
6 -16.6883 1.00000
7 -16.1145 1.00000
8 -14.3787 1.00000
9 -12.8437 1.00000
10 -12.1070 1.00000
11 -11.7452 1.00000
12 -11.1262 1.00000
13 -11.1233 1.00000
14 -10.9890 1.00000
15 -10.5231 1.00000
16 -10.2959 1.00000
17 -10.0959 1.00000
18 -9.7068 1.00000
19 -8.8044 1.00000
20 -8.5090 1.00000
21 -7.6869 1.00000
22 -7.5389 1.00000
23 -7.4695 1.00000
24 -7.0884 1.00000
25 -6.8892 1.00000
26 -6.5440 1.00000
27 -6.2400 1.00000
28 -4.1730 1.00000
29 -1.7840 -0.00000
30 -1.2717 -0.00000
31 -0.5102 -0.00000
32 -0.2302 -0.00000
33 -0.0394 -0.00000
34 0.0002 -0.00000
35 0.0463 -0.00000
36 0.1976 -0.00000
37 0.2664 -0.00000
38 0.2933 -0.00000
39 0.3217 -0.00000
40 0.3444 -0.00000
41 0.3786 -0.00000
42 0.3975 -0.00000
43 0.4023 -0.00000
44 0.4765 -0.00000
45 0.5125 -0.00000
46 0.5432 -0.00000
47 0.5745 -0.00000
48 0.5922 -0.00000
49 0.6095 -0.00000
50 0.6290 -0.00000
51 0.6680 -0.00000
52 0.7050 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5622 1.00000
2 -25.0283 1.00000
3 -24.5183 1.00000
4 -18.8628 1.00000
5 -17.1296 1.00000
6 -16.6181 1.00000
7 -15.8914 1.00000
8 -14.1636 1.00000
9 -12.7975 1.00000
10 -12.0519 1.00000
11 -11.6955 1.00000
12 -11.1067 1.00000
13 -11.0874 1.00000
14 -10.8960 1.00000
15 -10.5137 1.00000
16 -10.2727 1.00000
17 -9.9917 1.00000
18 -9.6556 1.00000
19 -8.7203 1.00000
20 -8.3360 1.00000
21 -7.6162 1.00000
22 -7.3639 1.00000
23 -7.0632 1.00000
24 -6.8109 1.00000
25 -6.3297 1.00000
26 -6.1641 1.00000
27 -2.8466 -0.00000
28 -1.4736 -0.00000
29 -0.9773 -0.00000
30 -0.4278 -0.00000
31 -0.1734 -0.00000
32 0.0021 -0.00000
33 0.0716 -0.00000
34 0.1274 -0.00000
35 0.2404 -0.00000
36 0.3140 -0.00000
37 0.3246 -0.00000
38 0.3949 -0.00000
39 0.4298 -0.00000
40 0.4725 -0.00000
41 0.4859 -0.00000
42 0.5116 -0.00000
43 0.5308 -0.00000
44 0.5342 -0.00000
45 0.5804 -0.00000
46 0.6314 -0.00000
47 0.6506 -0.00000
48 0.6690 -0.00000
49 0.6842 -0.00000
50 0.7184 -0.00000
51 0.7481 -0.00000
52 0.7785 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.701 27.494 0.004 -0.003 -0.003 0.007 -0.006 -0.006
27.494 38.376 0.006 -0.004 -0.004 0.010 -0.008 -0.008
0.004 0.006 4.357 0.003 0.002 8.129 0.006 0.003
-0.003 -0.004 0.003 4.364 0.002 0.006 8.143 0.003
-0.003 -0.004 0.002 0.002 4.357 0.003 0.003 8.129
0.007 0.010 8.129 0.006 0.003 15.177 0.010 0.006
-0.006 -0.008 0.006 8.143 0.003 0.010 15.202 0.006
-0.006 -0.008 0.003 0.003 8.129 0.006 0.006 15.177
pseudopotential strength for first ion, spin component: 2
19.673 27.455 -0.002 -0.001 -0.005 -0.004 -0.003 -0.010
27.455 38.322 -0.003 -0.002 -0.008 -0.006 -0.004 -0.014
-0.002 -0.003 4.344 0.003 -0.001 8.106 0.005 -0.001
-0.001 -0.002 0.003 4.350 0.001 0.005 8.116 0.002
-0.005 -0.008 -0.001 0.001 4.350 -0.001 0.002 8.115
-0.004 -0.006 8.106 0.005 -0.001 15.133 0.009 -0.003
-0.003 -0.004 0.005 8.116 0.002 0.009 15.153 0.003
-0.010 -0.014 -0.001 0.002 8.115 -0.003 0.003 15.151
total augmentation occupancy for first ion, spin component: 1
9.669 -5.008 -1.705 0.597 -0.593 0.641 -0.226 0.203
-5.008 2.911 1.137 -0.381 0.425 -0.384 0.131 -0.126
-1.705 1.137 4.612 -1.042 -0.758 -1.408 0.372 0.290
0.597 -0.381 -1.042 2.246 -0.864 0.372 -0.575 0.308
-0.593 0.425 -0.758 -0.864 6.375 0.291 0.307 -2.107
0.641 -0.384 -1.408 0.372 0.291 0.462 -0.135 -0.107
-0.226 0.131 0.372 -0.575 0.307 -0.135 0.161 -0.112
0.203 -0.126 0.290 0.308 -2.107 -0.107 -0.112 0.727
total augmentation occupancy for first ion, spin component: 2
0.315 -0.258 -0.037 0.012 -0.018 -0.013 0.005 -0.004
-0.258 0.263 0.105 -0.033 0.044 0.005 -0.002 0.001
-0.037 0.105 0.122 -0.021 0.028 -0.015 0.001 0.003
0.012 -0.033 -0.021 0.065 -0.008 0.001 -0.012 0.002
-0.018 0.044 0.028 -0.008 0.061 0.004 0.001 -0.023
-0.013 0.005 -0.015 0.001 0.004 0.005 -0.001 -0.002
0.005 -0.002 0.001 -0.012 0.001 -0.001 0.003 -0.001
-0.004 0.001 0.003 0.002 -0.023 -0.002 -0.001 0.009
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1352.24860 2612.61894 538.11419 64.92755 -648.95778 -565.81728
Hartree 1872.51965 3075.24095 1472.14611 85.28609 -514.38517 -452.17859
E(xc) -214.52351 -213.90715 -215.17322 -0.08895 -0.24884 -0.09497
Local -3788.07005 -6245.66620 -2589.81833 -148.15393 1159.65964 1014.34869
n-local -86.18931 -87.82594 -97.35976 0.09721 -3.30807 -3.89226
augment 13.41441 13.62141 15.94909 -0.26946 0.71721 0.92237
Kinetic 846.40681 840.82061 871.20259 -1.28370 6.21481 7.07517
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2492558 -4.1532268 -3.9951904 0.5148052 -0.3081927 0.3631254
in kB -0.4338237 -0.5545171 -0.5334170 0.0687341 -0.0411483 0.0484826
external PRESSURE = -0.5072526 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.825E+01 -.245E+02 0.156E+02 0.941E+01 0.231E+02 -.144E+02 -.103E+01 0.125E+01 -.119E+01 -.363E-04 -.537E-04 0.261E-04
-.873E+01 -.820E+02 0.913E+02 0.825E+01 0.810E+02 -.903E+02 0.341E+00 0.609E+00 -.155E+01 -.186E-04 0.145E-04 0.782E-07
-.351E+02 -.200E+03 -.877E+01 0.355E+02 0.201E+03 0.857E+01 -.554E+00 -.926E+00 -.273E+00 -.311E-04 -.375E-04 -.137E-04
0.155E+03 0.150E+03 -.104E+03 -.161E+03 -.152E+03 0.107E+03 0.579E+01 0.208E+01 -.236E+01 0.810E-04 0.408E-04 -.342E-04
-.220E+03 -.606E+02 0.659E+02 0.224E+03 0.654E+02 -.682E+02 -.341E+01 -.487E+01 0.218E+01 -.863E-05 0.749E-04 -.255E-04
0.161E+03 -.168E+03 -.950E+01 -.163E+03 0.174E+03 0.954E+01 0.311E+01 -.636E+01 -.461E-01 -.287E-04 0.274E-04 0.427E-05
0.169E+02 -.102E+02 0.850E+02 -.186E+02 0.973E+01 -.897E+02 0.192E+01 0.381E+00 0.491E+01 0.122E-05 -.216E-05 0.149E-04
0.111E+02 -.688E+02 0.395E+02 -.130E+02 0.727E+02 -.428E+02 0.173E+01 -.399E+01 0.354E+01 -.424E-05 -.115E-04 0.934E-05
-.276E+02 -.496E+02 -.559E+02 0.297E+02 0.515E+02 0.615E+02 -.187E+01 -.186E+01 -.521E+01 -.981E-05 -.415E-05 -.957E-05
0.748E+01 0.771E+02 -.394E+02 -.667E+01 -.822E+02 0.417E+02 -.949E+00 0.505E+01 -.230E+01 0.435E-05 0.245E-04 -.974E-05
0.412E+02 -.135E+02 -.704E+02 -.430E+02 0.169E+02 0.742E+02 0.166E+01 -.357E+01 -.387E+01 0.430E-05 0.587E-05 -.175E-05
0.695E+02 0.344E+02 0.328E+02 -.733E+02 -.347E+02 -.365E+02 0.392E+01 0.231E+00 0.387E+01 0.597E-05 0.812E-05 -.146E-05
0.431E+01 0.287E-01 0.247E+00 -.431E+01 -.293E-01 -.248E+00 0.159E-02 0.743E-03 0.862E-04 0.111E-04 0.106E-05 -.880E-06
-.678E+02 0.898E+01 0.615E+02 0.703E+02 -.967E+01 -.651E+02 -.315E+01 0.119E+01 0.400E+01 -.135E-04 0.467E-07 0.951E-05
-.729E+02 -.309E+02 -.462E+02 0.762E+02 0.331E+02 0.504E+02 -.308E+01 -.229E+01 -.413E+01 -.117E-04 -.186E-05 -.416E-05
0.876E+02 -.107E+02 0.199E+01 -.932E+02 0.987E+01 -.218E+01 0.558E+01 0.100E+01 0.180E+00 0.574E-05 0.921E-05 0.130E-05
0.120E+02 -.532E+02 -.629E+02 -.107E+02 0.559E+02 0.676E+02 -.137E+01 -.252E+01 -.482E+01 -.115E-04 -.171E-05 -.678E-05
0.167E+02 -.586E+02 0.502E+02 -.151E+02 0.618E+02 -.545E+02 -.158E+01 -.322E+01 0.430E+01 -.110E-04 -.584E-05 0.105E-04
-.921E+02 0.228E+03 -.607E+02 0.122E+03 -.246E+03 0.593E+02 -.304E+02 0.184E+02 0.128E+01 0.358E-04 -.313E-04 -.898E-05
-.215E+03 0.240E+03 0.280E+01 0.227E+03 -.276E+03 0.340E+01 -.118E+02 0.369E+02 -.630E+01 0.742E-05 -.105E-04 0.328E-05
0.188E+03 0.274E+02 0.218E+02 -.201E+03 -.543E+02 -.190E+02 0.131E+02 0.271E+02 -.283E+01 -.546E-04 0.192E-04 0.174E-04
-----------------------------------------------------------------------------------------------
0.221E+02 -.646E+02 0.107E+02 0.000E+00 -.163E-12 0.355E-14 -.221E+02 0.646E+02 -.106E+02 -.830E-04 0.652E-04 -.199E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.25048 9.67565 10.23375 0.135439 -0.160870 0.064916
7.20842 11.36947 9.29832 -0.135803 -0.321658 -0.511349
7.19015 12.74060 9.71706 -0.139140 -0.045855 -0.478824
4.69332 7.76197 11.46432 0.072845 0.102530 0.065119
8.41809 10.45638 9.51515 0.278144 -0.130376 -0.098157
4.04734 11.46640 10.36084 0.251702 -0.378556 -0.010602
6.80303 11.27664 8.26584 0.141826 -0.087666 0.217349
6.83813 13.51637 9.02790 -0.149728 -0.088075 0.221519
7.54232 13.07150 10.68359 0.260261 0.024541 0.326181
4.87298 6.77284 11.91450 -0.138571 0.026640 -0.050825
4.36208 8.47172 12.24525 -0.097720 -0.207165 -0.075156
3.90870 7.70530 10.68394 0.147991 -0.073926 0.202837
24.63772 9.97822 9.70506 0.000207 0.000553 -0.002112
9.08654 10.21772 8.63710 -0.594596 0.505306 0.413162
9.01754 10.89805 10.32580 0.293602 -0.137882 0.006962
2.96419 11.28035 10.32517 -0.028028 0.220116 -0.017919
4.31656 11.96141 11.30904 -0.131964 0.120071 -0.135823
4.35826 12.09493 9.50973 -0.016632 -0.023654 0.054544
5.94388 8.18468 10.92033 -0.164794 0.113327 -0.065425
7.85030 9.20157 9.94832 0.094089 0.220439 -0.103892
4.65648 10.16923 10.32997 -0.079129 0.322160 -0.022505
-----------------------------------------------------------------------------------
total drift: -0.012172 -0.008914 0.038088
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -110.9047399939 eV
energy without entropy= -110.9105378993 energy(sigma->0) = -110.90667263
d Force = 0.6308909E-01[ 0.205E-02, 0.124E+00] d Energy = 0.6272035E-01 0.369E-03
d Force = 0.8209816E+01[ 0.826E+01, 0.816E+01] d Ewald = 0.8209643E+01 0.173E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 1) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2762630E-01 (-0.1041583E+00)
number of electron 53.9999918 magnetization 1.9999997
augmentation part 2.4207928 magnetization 0.0502390
free energy = -0.110932360115E+03 energy without entropy= -0.110938158020E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 2) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1671258E-02 (-0.2772433E-02)
number of electron 53.9999919 magnetization 1.9999997
augmentation part 2.4206856 magnetization 0.0502961
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8964
0.8964
free energy = -0.110934031373E+03 energy without entropy= -0.110939829278E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.3726110E-04 (-0.1352285E-03)
number of electron 53.9999918 magnetization 1.9999997
augmentation part 2.4207088 magnetization 0.0503908
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3050
0.8360 1.7740
free energy = -0.110933994112E+03 energy without entropy= -0.110939792017E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.5624646E-05 (-0.6429929E-04)
number of electron 53.9999918 magnetization 1.9999997
augmentation part 2.4208635 magnetization 0.0503890
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2367
2.1102 0.9229 0.6770
free energy = -0.110933988487E+03 energy without entropy= -0.110939786392E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 5) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1963789E-03 (-0.1360421E-04)
number of electron 53.9999918 magnetization 1.9999997
augmentation part 2.4208004 magnetization 0.0503747
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1590
2.2372 0.8911 0.8911 0.6167
free energy = -0.110934184866E+03 energy without entropy= -0.110939982771E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 6) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.4039864E-04 (-0.1522748E-05)
number of electron 53.9999918 magnetization 1.9999997
augmentation part 2.4206831 magnetization 0.0503677
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2113
2.3953 1.1742 1.1742 0.7167 0.5961
free energy = -0.110934225265E+03 energy without entropy= -0.110940023170E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 7) ---------------------------------------
eigenvalue-minimisations : 172
total energy-change (2. order) :-0.1473896E-04 (-0.6804208E-06)
number of electron 53.9999918 magnetization 1.9999997
augmentation part 2.4206908 magnetization 0.0503640
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1763
2.3937 1.2874 1.2874 0.7441 0.7441 0.6012
free energy = -0.110934240003E+03 energy without entropy= -0.110940037909E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 8) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1854217E-05 (-0.2533705E-06)
number of electron 53.9999918 magnetization 1.9999997
augmentation part 2.4206908 magnetization 0.0503640
free energy = -0.110934241858E+03 energy without entropy= -0.110940039763E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.4165 2 -58.8032 3 -58.5057 4 -59.3119 5 -59.6888
6 -59.7902 7 -42.0087 8 -41.9013 9 -41.9261 10 -41.6063
11 -41.6181 12 -41.5713 13 -19.7789 14 -41.8048 15 -41.8167
16 -42.0865 17 -42.0921 18 -42.0582 19 -80.2472 20 -80.2132
21 -80.7064
E-fermi : -3.9919 XC(G=0): -0.2633 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6419 1.00000
2 -25.0937 1.00000
3 -24.5899 1.00000
4 -19.0782 1.00000
5 -17.1405 1.00000
6 -16.7053 1.00000
7 -16.1304 1.00000
8 -14.3867 1.00000
9 -12.8720 1.00000
10 -12.1204 1.00000
11 -11.7804 1.00000
12 -11.1348 1.00000
13 -11.1183 1.00000
14 -10.9817 1.00000
15 -10.5487 1.00000
16 -10.3141 1.00000
17 -10.0985 1.00000
18 -9.7260 1.00000
19 -8.8064 1.00000
20 -8.5010 1.00000
21 -7.6797 1.00000
22 -7.5382 1.00000
23 -7.4513 1.00000
24 -7.1061 1.00000
25 -6.8846 1.00000
26 -6.5374 1.00000
27 -6.2685 1.00000
28 -4.1602 1.00000
29 -1.8000 -0.00000
30 -1.2599 -0.00000
31 -0.4877 -0.00000
32 -0.2236 -0.00000
33 -0.0397 -0.00000
34 0.0122 -0.00000
35 0.0418 -0.00000
36 0.1998 -0.00000
37 0.2658 -0.00000
38 0.2790 -0.00000
39 0.3193 -0.00000
40 0.3338 -0.00000
41 0.3835 -0.00000
42 0.3969 -0.00000
43 0.4125 -0.00000
44 0.4783 -0.00000
45 0.5111 -0.00000
46 0.5436 -0.00000
47 0.5693 -0.00000
48 0.5836 -0.00000
49 0.6044 -0.00000
50 0.6389 -0.00000
51 0.6674 -0.00000
52 0.6896 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5929 1.00000
2 -25.0421 1.00000
3 -24.5669 1.00000
4 -18.8507 1.00000
5 -17.1107 1.00000
6 -16.6365 1.00000
7 -15.9071 1.00000
8 -14.1661 1.00000
9 -12.8267 1.00000
10 -12.0665 1.00000
11 -11.7327 1.00000
12 -11.1131 1.00000
13 -11.0895 1.00000
14 -10.8827 1.00000
15 -10.5393 1.00000
16 -10.2900 1.00000
17 -9.9974 1.00000
18 -9.6752 1.00000
19 -8.7227 1.00000
20 -8.3227 1.00000
21 -7.6113 1.00000
22 -7.3459 1.00000
23 -7.0809 1.00000
24 -6.8113 1.00000
25 -6.3442 1.00000
26 -6.1645 1.00000
27 -2.8320 -0.00000
28 -1.4847 -0.00000
29 -0.9662 -0.00000
30 -0.4030 -0.00000
31 -0.1709 -0.00000
32 0.0010 -0.00000
33 0.0914 -0.00000
34 0.1139 -0.00000
35 0.2247 -0.00000
36 0.3042 -0.00000
37 0.3164 -0.00000
38 0.4063 -0.00000
39 0.4241 -0.00000
40 0.4570 -0.00000
41 0.4859 -0.00000
42 0.5072 -0.00000
43 0.5206 -0.00000
44 0.5247 -0.00000
45 0.5734 -0.00000
46 0.6092 -0.00000
47 0.6387 -0.00000
48 0.6679 -0.00000
49 0.6720 -0.00000
50 0.7103 -0.00000
51 0.7426 -0.00000
52 0.7662 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.702 27.495 0.004 -0.003 -0.003 0.007 -0.005 -0.006
27.495 38.377 0.005 -0.004 -0.004 0.009 -0.007 -0.008
0.004 0.005 4.357 0.003 0.002 8.130 0.005 0.003
-0.003 -0.004 0.003 4.364 0.002 0.005 8.143 0.003
-0.003 -0.004 0.002 0.002 4.357 0.003 0.003 8.129
0.007 0.009 8.130 0.005 0.003 15.178 0.010 0.006
-0.005 -0.007 0.005 8.143 0.003 0.010 15.203 0.006
-0.006 -0.008 0.003 0.003 8.129 0.006 0.006 15.177
pseudopotential strength for first ion, spin component: 2
19.673 27.456 -0.002 -0.001 -0.006 -0.005 -0.002 -0.010
27.456 38.323 -0.003 -0.002 -0.008 -0.007 -0.003 -0.015
-0.002 -0.003 4.344 0.003 -0.001 8.106 0.005 -0.001
-0.001 -0.002 0.003 4.350 0.001 0.005 8.116 0.002
-0.006 -0.008 -0.001 0.001 4.350 -0.001 0.002 8.115
-0.005 -0.007 8.106 0.005 -0.001 15.134 0.009 -0.003
-0.002 -0.003 0.005 8.116 0.002 0.009 15.153 0.003
-0.010 -0.015 -0.001 0.002 8.115 -0.003 0.003 15.152
total augmentation occupancy for first ion, spin component: 1
9.685 -5.018 -1.766 0.601 -0.540 0.664 -0.227 0.183
-5.018 2.917 1.174 -0.384 0.395 -0.398 0.132 -0.115
-1.766 1.174 4.644 -1.058 -0.740 -1.420 0.378 0.284
0.601 -0.384 -1.058 2.258 -0.875 0.378 -0.580 0.312
-0.540 0.395 -0.740 -0.875 6.348 0.285 0.311 -2.097
0.664 -0.398 -1.420 0.378 0.285 0.466 -0.137 -0.105
-0.227 0.132 0.378 -0.580 0.311 -0.137 0.162 -0.114
0.183 -0.115 0.284 0.312 -2.097 -0.105 -0.114 0.723
total augmentation occupancy for first ion, spin component: 2
0.316 -0.258 -0.038 0.012 -0.017 -0.013 0.005 -0.004
-0.258 0.264 0.106 -0.032 0.043 0.005 -0.002 0.001
-0.038 0.106 0.122 -0.020 0.028 -0.015 0.001 0.003
0.012 -0.032 -0.020 0.065 -0.007 0.001 -0.012 0.002
-0.017 0.043 0.028 -0.007 0.060 0.003 0.001 -0.023
-0.013 0.005 -0.015 0.001 0.003 0.005 -0.001 -0.002
0.005 -0.002 0.001 -0.012 0.001 -0.001 0.003 -0.001
-0.004 0.001 0.003 0.002 -0.023 -0.002 -0.001 0.009
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1352.80987 2611.90251 540.76554 64.33455 -650.47773 -567.82349
Hartree 1873.56464 3074.61261 1473.84530 85.27954 -515.29563 -453.19901
E(xc) -214.60211 -213.99252 -215.25632 -0.09437 -0.24615 -0.09295
Local -3789.70423 -6244.29552 -2593.89589 -147.73336 1162.03346 1017.13938
n-local -86.45991 -88.01157 -97.52812 0.23414 -3.34961 -3.90514
augment 13.43418 13.64353 15.95921 -0.27869 0.71630 0.93051
Kinetic 846.89623 841.37230 871.52811 -1.59061 6.18240 7.13072
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1171808 -3.8245084 -3.6380092 0.1511839 -0.4369811 0.1800183
in kB -0.4161897 -0.5106284 -0.4857280 0.0201853 -0.0583434 0.0240351
external PRESSURE = -0.4708487 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.778E+01 -.250E+02 0.148E+02 0.910E+01 0.236E+02 -.136E+02 -.127E+01 0.146E+01 -.119E+01 0.210E-02 -.529E-02 0.547E-03
-.820E+01 -.824E+02 0.911E+02 0.776E+01 0.815E+02 -.898E+02 0.449E+00 0.743E+00 -.139E+01 0.299E-02 -.363E-02 -.336E-02
-.361E+02 -.199E+03 -.873E+01 0.367E+02 0.200E+03 0.871E+01 -.553E+00 -.943E+00 -.145E-01 0.245E-02 -.228E-02 -.300E-02
0.155E+03 0.150E+03 -.104E+03 -.161E+03 -.152E+03 0.107E+03 0.582E+01 0.205E+01 -.240E+01 0.214E-02 -.291E-02 0.549E-03
-.221E+03 -.600E+02 0.641E+02 0.224E+03 0.648E+02 -.661E+02 -.358E+01 -.484E+01 0.226E+01 0.229E-02 -.247E-02 -.327E-02
0.161E+03 -.169E+03 -.946E+01 -.164E+03 0.175E+03 0.949E+01 0.304E+01 -.631E+01 -.571E-01 0.375E-02 -.541E-02 -.451E-04
0.168E+02 -.995E+01 0.857E+02 -.188E+02 0.944E+01 -.908E+02 0.196E+01 0.419E+00 0.508E+01 0.108E-02 -.786E-03 -.235E-03
0.117E+02 -.691E+02 0.392E+02 -.137E+02 0.731E+02 -.427E+02 0.182E+01 -.406E+01 0.354E+01 0.680E-03 -.405E-03 -.380E-03
-.273E+02 -.492E+02 -.556E+02 0.292E+02 0.509E+02 0.606E+02 -.180E+01 -.178E+01 -.505E+01 0.691E-03 -.319E-03 -.154E-04
0.747E+01 0.772E+02 -.393E+02 -.666E+01 -.822E+02 0.415E+02 -.939E+00 0.504E+01 -.229E+01 0.392E-03 -.110E-03 -.884E-04
0.414E+02 -.135E+02 -.705E+02 -.433E+02 0.169E+02 0.744E+02 0.170E+01 -.358E+01 -.391E+01 0.631E-03 -.114E-02 0.818E-05
0.696E+02 0.345E+02 0.328E+02 -.735E+02 -.348E+02 -.365E+02 0.394E+01 0.248E+00 0.387E+01 0.704E-03 -.839E-03 0.319E-03
0.431E+01 0.288E-01 0.247E+00 -.431E+01 -.293E-01 -.248E+00 0.155E-02 0.725E-03 0.891E-04 -.125E-03 -.506E-04 -.541E-05
-.680E+02 0.871E+01 0.626E+02 0.709E+02 -.953E+01 -.666E+02 -.323E+01 0.119E+01 0.423E+01 0.231E-03 -.458E-03 -.450E-03
-.727E+02 -.309E+02 -.463E+02 0.761E+02 0.331E+02 0.504E+02 -.305E+01 -.229E+01 -.414E+01 0.619E-03 -.603E-03 -.125E-03
0.876E+02 -.110E+02 0.208E+01 -.932E+02 0.102E+02 -.227E+01 0.556E+01 0.949E+00 0.187E+00 0.427E-04 -.106E-02 0.350E-04
0.121E+02 -.536E+02 -.628E+02 -.109E+02 0.562E+02 0.676E+02 -.135E+01 -.256E+01 -.481E+01 0.712E-03 -.719E-03 0.414E-03
0.167E+02 -.588E+02 0.502E+02 -.152E+02 0.620E+02 -.545E+02 -.156E+01 -.324E+01 0.429E+01 0.771E-03 -.503E-03 -.407E-03
-.920E+02 0.228E+03 -.605E+02 0.122E+03 -.246E+03 0.591E+02 -.304E+02 0.184E+02 0.132E+01 0.290E-02 -.501E-02 0.102E-02
-.215E+03 0.240E+03 0.299E+01 0.227E+03 -.276E+03 0.305E+01 -.118E+02 0.367E+02 -.614E+01 -.513E-03 -.669E-02 0.156E-03
0.186E+03 0.288E+02 0.214E+02 -.199E+03 -.562E+02 -.187E+02 0.127E+02 0.275E+02 -.274E+01 0.321E-02 -.689E-02 0.153E-02
-----------------------------------------------------------------------------------------------
0.224E+02 -.651E+02 0.939E+01 0.000E+00 -.185E-12 -.711E-14 -.225E+02 0.651E+02 -.934E+01 0.277E-01 -.476E-01 -.681E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.25152 9.67313 10.23692 0.045385 0.010409 -0.016334
7.20947 11.36422 9.29182 0.012456 -0.094522 -0.107633
7.19324 12.74015 9.71022 0.015234 -0.182715 -0.047490
4.69388 7.76291 11.46482 0.038769 -0.019211 0.063713
8.42309 10.45708 9.51344 -0.092538 -0.047340 0.190137
4.04992 11.46284 10.36060 0.086495 -0.159931 -0.030540
6.81407 11.26815 8.26850 0.001904 -0.097565 -0.097746
6.83161 13.51438 9.03256 -0.194389 0.018485 0.106779
7.54663 13.07050 10.68984 0.132210 -0.095615 -0.040170
4.87315 6.77190 11.91376 -0.132339 0.057248 -0.056592
4.35982 8.46829 12.24427 -0.107592 -0.141429 -0.008603
3.90847 7.70364 10.68707 0.128298 -0.068526 0.164024
24.63773 9.97823 9.70503 0.000670 0.000315 -0.001931
9.07261 10.22975 8.63750 -0.317492 0.368721 0.151563
9.02062 10.89979 10.32618 0.279829 -0.160206 -0.029704
2.96385 11.28398 10.32344 0.009697 0.207884 -0.011542
4.31506 11.96363 11.30608 -0.117535 0.126116 -0.097093
4.35728 12.09472 9.51067 0.002184 -0.021514 0.033944
5.94089 8.18675 10.92062 -0.113322 0.065335 -0.053278
7.84891 9.20250 9.94665 0.215555 0.176924 -0.097076
4.65467 10.17443 10.33099 0.106522 0.057136 -0.014430
-----------------------------------------------------------------------------------
total drift: -0.021917 -0.003857 0.034469
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -110.9342418577 eV
energy without entropy= -110.9400397631 energy(sigma->0) = -110.93617449
d Force = 0.2953344E-01[ 0.173E-01, 0.418E-01] d Energy = 0.2950186E-01 0.316E-04
d Force =-0.2496100E+01[-0.251E+01,-0.248E+01] d Ewald =-0.2496123E+01 0.229E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.029502 1 .order -0.029533 -0.041772 -0.017295
(g-gl).g = 0.937E-01 g.g = 0.130E+00 gl.gl = 0.354E+00
g(Force) = 0.130E+00 g(Stress)= 0.000E+00 ortho = 0.400E-02
gamma = 0.26494
trial = 0.31774
opt step = 0.54226 (harmonic = 0.54226) maximal distance =0.02052615
next E = -110.940384 (d E = -0.03564)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.5050316E-02 (-0.5217189E-01)
number of electron 53.9999913 magnetization 1.9999997
augmentation part 2.4238541 magnetization 0.0503716
free energy = -0.110939290320E+03 energy without entropy= -0.110945088225E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.8267081E-03 (-0.1400188E-02)
number of electron 53.9999913 magnetization 1.9999997
augmentation part 2.4237852 magnetization 0.0504129
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8974
0.8974
free energy = -0.110940117028E+03 energy without entropy= -0.110945914933E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 3) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) : 0.1541234E-04 (-0.6817284E-04)
number of electron 53.9999913 magnetization 1.9999997
augmentation part 2.4238028 magnetization 0.0504815
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3071
0.8388 1.7755
free energy = -0.110940101615E+03 energy without entropy= -0.110945899521E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 4) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.7824733E-06 (-0.3227741E-04)
number of electron 53.9999913 magnetization 1.9999997
augmentation part 2.4239115 magnetization 0.0504773
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2374
2.1090 0.9239 0.6792
free energy = -0.110940102398E+03 energy without entropy= -0.110945900303E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 5) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1113009E-03 (-0.6869652E-05)
number of electron 53.9999913 magnetization 1.9999997
augmentation part 2.4238691 magnetization 0.0504679
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1594
2.2404 0.8905 0.8905 0.6164
free energy = -0.110940213699E+03 energy without entropy= -0.110946011604E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 6) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.2646314E-04 (-0.8135445E-06)
number of electron 53.9999913 magnetization 1.9999996
augmentation part 2.4237819 magnetization 0.0504616
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2114
2.3990 1.1751 1.1751 0.7155 0.5923
free energy = -0.110940240162E+03 energy without entropy= -0.110946038067E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 7) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.1464948E-04 (-0.3852198E-06)
number of electron 53.9999913 magnetization 1.9999996
augmentation part 2.4237861 magnetization 0.0504587
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1808
2.3953 1.2942 1.2942 0.7514 0.7514 0.5980
free energy = -0.110940254811E+03 energy without entropy= -0.110946052717E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 8) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.5998446E-05 (-0.1538225E-06)
number of electron 53.9999913 magnetization 1.9999996
augmentation part 2.4237861 magnetization 0.0504587
free energy = -0.110940260810E+03 energy without entropy= -0.110946058715E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.4203 2 -58.7868 3 -58.5060 4 -59.3209 5 -59.6798
6 -59.7701 7 -42.0728 8 -41.9282 9 -41.8523 10 -41.6059
11 -41.6438 12 -41.5834 13 -19.4472 14 -41.8997 15 -41.8207
16 -42.0508 17 -42.0698 18 -42.0307 19 -80.2751 20 -80.2164
21 -80.7040
E-fermi : -3.9830 XC(G=0): -0.2662 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6653 1.00000
2 -25.1045 1.00000
3 -24.6242 1.00000
4 -19.0664 1.00000
5 -17.1281 1.00000
6 -16.7164 1.00000
7 -16.1429 1.00000
8 -14.3926 1.00000
9 -12.8922 1.00000
10 -12.1303 1.00000
11 -11.8073 1.00000
12 -11.1413 1.00000
13 -11.1168 1.00000
14 -10.9729 1.00000
15 -10.5674 1.00000
16 -10.3279 1.00000
17 -10.0998 1.00000
18 -9.7405 1.00000
19 -8.8076 1.00000
20 -8.4934 1.00000
21 -7.6773 1.00000
22 -7.5375 1.00000
23 -7.4367 1.00000
24 -7.1188 1.00000
25 -6.8797 1.00000
26 -6.5332 1.00000
27 -6.2885 1.00000
28 -4.1514 1.00000
29 -1.8118 -0.00000
30 -1.2518 -0.00000
31 -0.4800 -0.00000
32 -0.2208 -0.00000
33 -0.0408 -0.00000
34 0.0184 -0.00000
35 0.0427 -0.00000
36 0.1953 -0.00000
37 0.2645 -0.00000
38 0.2792 -0.00000
39 0.3189 -0.00000
40 0.3318 -0.00000
41 0.3835 -0.00000
42 0.3968 -0.00000
43 0.4129 -0.00000
44 0.4758 -0.00000
45 0.5093 -0.00000
46 0.5396 -0.00000
47 0.5658 -0.00000
48 0.5842 -0.00000
49 0.6002 -0.00000
50 0.6360 -0.00000
51 0.6622 -0.00000
52 0.6898 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6163 1.00000
2 -25.0532 1.00000
3 -24.6009 1.00000
4 -18.8435 1.00000
5 -17.0975 1.00000
6 -16.6487 1.00000
7 -15.9194 1.00000
8 -14.1683 1.00000
9 -12.8476 1.00000
10 -12.0772 1.00000
11 -11.7608 1.00000
12 -11.1179 1.00000
13 -11.0915 1.00000
14 -10.8714 1.00000
15 -10.5580 1.00000
16 -10.3031 1.00000
17 -10.0014 1.00000
18 -9.6895 1.00000
19 -8.7237 1.00000
20 -8.3118 1.00000
21 -7.6105 1.00000
22 -7.3316 1.00000
23 -7.0936 1.00000
24 -6.8097 1.00000
25 -6.3585 1.00000
26 -6.1613 1.00000
27 -2.8219 -0.00000
28 -1.4935 -0.00000
29 -0.9586 -0.00000
30 -0.3958 -0.00000
31 -0.1681 -0.00000
32 -0.0008 -0.00000
33 0.0954 -0.00000
34 0.1109 -0.00000
35 0.2222 -0.00000
36 0.3015 -0.00000
37 0.3116 -0.00000
38 0.4067 -0.00000
39 0.4241 -0.00000
40 0.4517 -0.00000
41 0.4835 -0.00000
42 0.5058 -0.00000
43 0.5179 -0.00000
44 0.5217 -0.00000
45 0.5686 -0.00000
46 0.6057 -0.00000
47 0.6372 -0.00000
48 0.6643 -0.00000
49 0.6682 -0.00000
50 0.7073 -0.00000
51 0.7395 -0.00000
52 0.7637 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.702 27.496 0.003 -0.003 -0.003 0.006 -0.005 -0.006
27.496 38.378 0.005 -0.004 -0.005 0.009 -0.007 -0.009
0.003 0.005 4.357 0.003 0.002 8.130 0.005 0.003
-0.003 -0.004 0.003 4.365 0.002 0.005 8.143 0.003
-0.003 -0.005 0.002 0.002 4.357 0.003 0.003 8.129
0.006 0.009 8.130 0.005 0.003 15.179 0.010 0.006
-0.005 -0.007 0.005 8.143 0.003 0.010 15.203 0.006
-0.006 -0.009 0.003 0.003 8.129 0.006 0.006 15.177
pseudopotential strength for first ion, spin component: 2
19.674 27.457 -0.003 -0.001 -0.006 -0.005 -0.002 -0.011
27.457 38.324 -0.004 -0.001 -0.008 -0.007 -0.002 -0.015
-0.003 -0.004 4.345 0.003 -0.001 8.106 0.005 -0.001
-0.001 -0.001 0.003 4.350 0.001 0.005 8.116 0.002
-0.006 -0.008 -0.001 0.001 4.350 -0.001 0.002 8.116
-0.005 -0.007 8.106 0.005 -0.001 15.135 0.009 -0.002
-0.002 -0.002 0.005 8.116 0.002 0.009 15.154 0.003
-0.011 -0.015 -0.001 0.002 8.116 -0.002 0.003 15.152
total augmentation occupancy for first ion, spin component: 1
9.698 -5.025 -1.809 0.603 -0.504 0.680 -0.228 0.169
-5.025 2.922 1.201 -0.386 0.374 -0.407 0.133 -0.107
-1.809 1.201 4.668 -1.069 -0.728 -1.429 0.382 0.280
0.603 -0.386 -1.069 2.266 -0.883 0.382 -0.583 0.315
-0.504 0.374 -0.728 -0.883 6.330 0.281 0.314 -2.090
0.680 -0.407 -1.429 0.382 0.281 0.470 -0.138 -0.103
-0.228 0.133 0.382 -0.583 0.314 -0.138 0.163 -0.115
0.169 -0.107 0.280 0.315 -2.090 -0.103 -0.115 0.720
total augmentation occupancy for first ion, spin component: 2
0.316 -0.259 -0.038 0.012 -0.016 -0.013 0.005 -0.004
-0.259 0.264 0.106 -0.032 0.042 0.004 -0.002 0.001
-0.038 0.106 0.122 -0.020 0.027 -0.015 0.001 0.003
0.012 -0.032 -0.020 0.065 -0.007 0.001 -0.012 0.002
-0.016 0.042 0.027 -0.007 0.060 0.003 0.001 -0.023
-0.013 0.004 -0.015 0.001 0.003 0.005 -0.001 -0.002
0.005 -0.002 0.001 -0.012 0.001 -0.001 0.003 -0.001
-0.004 0.001 0.003 0.002 -0.023 -0.002 -0.001 0.009
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1353.19127 2611.40532 542.66482 63.92296 -651.54158 -569.23334
Hartree 1874.29744 3074.15902 1475.05737 85.27554 -515.94163 -453.91976
E(xc) -214.65847 -214.05351 -215.31587 -0.09826 -0.24429 -0.09148
Local -3790.83900 -6243.31825 -2596.79480 -147.44265 1163.70923 1019.10248
n-local -86.65051 -88.14513 -97.65301 0.33233 -3.37551 -3.91813
augment 13.44823 13.65944 15.96606 -0.28535 0.71561 0.93630
Kinetic 847.25342 841.77120 871.77072 -1.81070 6.16365 7.16988
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0134902 -3.5777623 -3.3605731 -0.1061230 -0.5145246 0.0459568
in kB -0.4023455 -0.4776841 -0.4486862 -0.0141690 -0.0686966 0.0061359
external PRESSURE = -0.4429053 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.747E+01 -.254E+02 0.143E+02 0.889E+01 0.240E+02 -.131E+02 -.143E+01 0.161E+01 -.119E+01 0.195E-02 -.454E-02 0.446E-03
-.782E+01 -.826E+02 0.909E+02 0.741E+01 0.819E+02 -.894E+02 0.527E+00 0.839E+00 -.128E+01 0.262E-02 -.308E-02 -.249E-02
-.368E+02 -.199E+03 -.870E+01 0.375E+02 0.200E+03 0.878E+01 -.551E+00 -.958E+00 0.164E+00 0.223E-02 -.212E-02 -.219E-02
0.155E+03 0.150E+03 -.105E+03 -.161E+03 -.153E+03 0.107E+03 0.583E+01 0.202E+01 -.243E+01 0.191E-02 -.277E-02 0.515E-03
-.221E+03 -.596E+02 0.627E+02 0.225E+03 0.644E+02 -.646E+02 -.371E+01 -.482E+01 0.232E+01 0.195E-02 -.228E-02 -.241E-02
0.162E+03 -.170E+03 -.944E+01 -.165E+03 0.177E+03 0.946E+01 0.299E+01 -.627E+01 -.639E-01 0.332E-02 -.462E-02 -.156E-04
0.168E+02 -.978E+01 0.861E+02 -.189E+02 0.922E+01 -.916E+02 0.198E+01 0.447E+00 0.520E+01 0.920E-03 -.708E-03 -.217E-03
0.121E+02 -.692E+02 0.390E+02 -.142E+02 0.734E+02 -.425E+02 0.188E+01 -.411E+01 0.354E+01 0.623E-03 -.400E-03 -.291E-03
-.271E+02 -.489E+02 -.553E+02 0.289E+02 0.504E+02 0.600E+02 -.175E+01 -.172E+01 -.495E+01 0.598E-03 -.359E-03 -.502E-04
0.745E+01 0.772E+02 -.392E+02 -.665E+01 -.822E+02 0.414E+02 -.933E+00 0.503E+01 -.228E+01 0.363E-03 -.175E-03 -.531E-04
0.416E+02 -.134E+02 -.706E+02 -.435E+02 0.169E+02 0.745E+02 0.173E+01 -.359E+01 -.393E+01 0.563E-03 -.102E-02 0.402E-04
0.697E+02 0.346E+02 0.327E+02 -.736E+02 -.349E+02 -.365E+02 0.395E+01 0.260E+00 0.387E+01 0.617E-03 -.781E-03 0.262E-03
0.431E+01 0.288E-01 0.247E+00 -.431E+01 -.293E-01 -.247E+00 0.151E-02 0.705E-03 0.877E-04 -.132E-03 -.496E-04 -.567E-05
-.681E+02 0.851E+01 0.633E+02 0.712E+02 -.942E+01 -.678E+02 -.328E+01 0.118E+01 0.440E+01 0.227E-03 -.442E-03 -.380E-03
-.726E+02 -.309E+02 -.464E+02 0.759E+02 0.330E+02 0.505E+02 -.304E+01 -.230E+01 -.414E+01 0.514E-03 -.555E-03 -.784E-04
0.876E+02 -.112E+02 0.214E+01 -.931E+02 0.105E+02 -.234E+01 0.554E+01 0.913E+00 0.192E+00 0.122E-03 -.932E-03 0.372E-04
0.122E+02 -.538E+02 -.628E+02 -.110E+02 0.565E+02 0.675E+02 -.133E+01 -.258E+01 -.480E+01 0.656E-03 -.663E-03 0.321E-03
0.168E+02 -.590E+02 0.502E+02 -.153E+02 0.622E+02 -.545E+02 -.154E+01 -.325E+01 0.428E+01 0.715E-03 -.482E-03 -.318E-03
-.919E+02 0.228E+03 -.604E+02 0.122E+03 -.246E+03 0.590E+02 -.303E+02 0.185E+02 0.135E+01 0.270E-02 -.464E-02 0.901E-03
-.215E+03 0.240E+03 0.312E+01 0.227E+03 -.276E+03 0.280E+01 -.117E+02 0.365E+02 -.602E+01 0.135E-04 -.581E-02 0.192E-03
0.185E+03 0.298E+02 0.211E+02 -.198E+03 -.577E+02 -.185E+02 0.125E+02 0.277E+02 -.268E+01 0.327E-02 -.633E-02 0.119E-02
-----------------------------------------------------------------------------------------------
0.227E+02 -.654E+02 0.847E+01 -.114E-12 0.568E-13 0.000E+00 -.227E+02 0.654E+02 -.843E+01 0.257E-01 -.428E-01 -.459E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.25225 9.67134 10.23915 -0.013307 0.131385 -0.070770
7.21022 11.36051 9.28722 0.120353 0.068385 0.190402
7.19543 12.73984 9.70539 0.121494 -0.283565 0.241811
4.69428 7.76357 11.46518 0.014519 -0.105944 0.061439
8.42662 10.45759 9.51224 -0.363580 0.013373 0.411615
4.05174 11.46032 10.36043 -0.033415 0.004387 -0.043249
6.82187 11.26215 8.27038 -0.100636 -0.107263 -0.333773
6.82700 13.51298 9.03585 -0.228408 0.094183 0.027492
7.54967 13.06980 10.69426 0.047444 -0.174056 -0.285565
4.87326 6.77125 11.91323 -0.128318 0.078876 -0.060518
4.35822 8.46586 12.24358 -0.115370 -0.094867 0.038738
3.90831 7.70246 10.68929 0.114084 -0.064632 0.136910
24.63773 9.97825 9.70501 0.000580 0.000274 -0.001779
9.06277 10.23825 8.63778 -0.113170 0.270317 -0.051785
9.02280 10.90102 10.32644 0.269791 -0.176021 -0.056698
2.96361 11.28654 10.32222 0.035909 0.198911 -0.007088
4.31400 11.96520 11.30399 -0.107828 0.130389 -0.070079
4.35659 12.09457 9.51133 0.015200 -0.020077 0.019349
5.93878 8.18822 10.92082 -0.077054 0.029552 -0.044419
7.84794 9.20315 9.94547 0.301639 0.145332 -0.093391
4.65340 10.17810 10.33170 0.240075 -0.138938 -0.008642
-----------------------------------------------------------------------------------
total drift: -0.020104 -0.003010 0.031234
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -110.9402608099 eV
energy without entropy= -110.9460587152 energy(sigma->0) = -110.94219344
d Force = 0.6030570E-02[-0.159E-03, 0.122E-01] d Energy = 0.6018952E-02 0.116E-04
d Force =-0.1783496E+01[-0.179E+01,-0.178E+01] d Ewald =-0.1783505E+01 0.944E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 1) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1831936E-01 (-0.8185221E-01)
number of electron 53.9999916 magnetization 1.9999996
augmentation part 2.4271002 magnetization 0.0501916
free energy = -0.110958574168E+03 energy without entropy= -0.110964372073E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 2) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1507070E-02 (-0.1902310E-02)
number of electron 53.9999916 magnetization 1.9999996
augmentation part 2.4273523 magnetization 0.0501489
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9133
0.9133
free energy = -0.110960081238E+03 energy without entropy= -0.110965879143E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 3) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1272397E-03 (-0.7505124E-04)
number of electron 53.9999916 magnetization 1.9999996
augmentation part 2.4273814 magnetization 0.0500878
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3144
0.8557 1.7731
free energy = -0.110960208477E+03 energy without entropy= -0.110966006383E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 4) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) : 0.3133784E-04 (-0.4780165E-04)
number of electron 53.9999916 magnetization 1.9999996
augmentation part 2.4276737 magnetization 0.0500495
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2426
2.1347 0.9169 0.6760
free energy = -0.110960177139E+03 energy without entropy= -0.110965975045E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 5) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.2244795E-03 (-0.8569466E-05)
number of electron 53.9999916 magnetization 1.9999996
augmentation part 2.4275105 magnetization 0.0500386
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1865
2.2452 0.9374 0.9374 0.6259
free energy = -0.110960401619E+03 energy without entropy= -0.110966199524E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 6) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.6424280E-04 (-0.2782805E-05)
number of electron 53.9999916 magnetization 1.9999996
augmentation part 2.4273415 magnetization 0.0500355
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1972
2.4005 1.1369 1.1369 0.7099 0.6019
free energy = -0.110960465862E+03 energy without entropy= -0.110966263767E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 7) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2966357E-04 (-0.2288134E-06)
number of electron 53.9999916 magnetization 1.9999996
augmentation part 2.4273928 magnetization 0.0500369
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2161
2.4176 1.2982 1.2982 0.9378 0.7441 0.6006
free energy = -0.110960495525E+03 energy without entropy= -0.110966293431E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 8) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3545606E-04 (-0.2456459E-06)
number of electron 53.9999916 magnetization 1.9999996
augmentation part 2.4274484 magnetization 0.0500382
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1983
2.5004 1.4091 1.4091 0.8920 0.8920 0.6048 0.6806
free energy = -0.110960530981E+03 energy without entropy= -0.110966328887E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 9) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2156406E-04 (-0.5556349E-07)
number of electron 53.9999916 magnetization 1.9999996
augmentation part 2.4274384 magnetization 0.0500370
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2050
2.5371 1.5086 1.5086 0.9777 0.9777 0.8405 0.6805 0.6096
free energy = -0.110960552545E+03 energy without entropy= -0.110966350451E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 10) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2246059E-04 (-0.5038588E-07)
number of electron 53.9999916 magnetization 1.9999996
augmentation part 2.4274283 magnetization 0.0500354
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2157
2.5717 1.8480 1.0241 1.0241 1.2023 1.2023 0.7903 0.6141 0.6646
free energy = -0.110960575006E+03 energy without entropy= -0.110966372911E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 11) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2023712E-04 (-0.2983173E-07)
number of electron 53.9999916 magnetization 1.9999996
augmentation part 2.4274268 magnetization 0.0500337
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2371
2.6248 2.1072 1.3888 1.3888 0.9389 0.9389 0.9483 0.7610 0.6169 0.6572
free energy = -0.110960595243E+03 energy without entropy= -0.110966393149E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 12) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1856177E-04 (-0.2963090E-07)
number of electron 53.9999916 magnetization 1.9999996
augmentation part 2.4274267 magnetization 0.0500328
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3196
3.1462 2.4505 1.5546 1.5546 1.0296 1.0296 0.8994 0.8994 0.6217 0.6650
0.6650
free energy = -0.110960613805E+03 energy without entropy= -0.110966411710E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 13) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1313063E-04 (-0.3177034E-07)
number of electron 53.9999916 magnetization 1.9999996
augmentation part 2.4274302 magnetization 0.0500322
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3518
3.8669 2.5172 1.6534 1.4350 1.0359 1.0359 1.0023 1.0023 0.7506 0.6268
0.6268 0.6683
free energy = -0.110960626936E+03 energy without entropy= -0.110966424841E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 14) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.4296037E-05 (-0.1441286E-07)
number of electron 53.9999916 magnetization 1.9999996
augmentation part 2.4274302 magnetization 0.0500322
free energy = -0.110960631232E+03 energy without entropy= -0.110966429137E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.4249 2 -58.7893 3 -58.5079 4 -59.3182 5 -59.6645
6 -59.7653 7 -42.0632 8 -41.8721 9 -41.8576 10 -41.6402
11 -41.6582 12 -41.6057 13 -19.5718 14 -41.8820 15 -41.8201
16 -42.0495 17 -42.0616 18 -42.0280 19 -80.2853 20 -80.2261
21 -80.7166
E-fermi : -3.9672 XC(G=0): -0.2577 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6913 1.00000
2 -25.1454 1.00000
3 -24.6545 1.00000
4 -19.0824 1.00000
5 -17.1440 1.00000
6 -16.7257 1.00000
7 -16.1476 1.00000
8 -14.3974 1.00000
9 -12.9139 1.00000
10 -12.1456 1.00000
11 -11.8216 1.00000
12 -11.1523 1.00000
13 -11.1200 1.00000
14 -10.9972 1.00000
15 -10.5780 1.00000
16 -10.3515 1.00000
17 -10.0924 1.00000
18 -9.7676 1.00000
19 -8.8196 1.00000
20 -8.4762 1.00000
21 -7.6835 1.00000
22 -7.5374 1.00000
23 -7.4275 1.00000
24 -7.1174 1.00000
25 -6.8811 1.00000
26 -6.5485 1.00000
27 -6.2918 1.00000
28 -4.1356 1.00000
29 -1.8216 -0.00000
30 -1.2468 -0.00000
31 -0.4935 -0.00000
32 -0.2194 -0.00000
33 -0.0409 -0.00000
34 0.0177 -0.00000
35 0.0462 -0.00000
36 0.2038 -0.00000
37 0.2721 -0.00000
38 0.2868 -0.00000
39 0.3297 -0.00000
40 0.3477 -0.00000
41 0.3822 -0.00000
42 0.3902 -0.00000
43 0.4071 -0.00000
44 0.4773 -0.00000
45 0.5173 -0.00000
46 0.5410 -0.00000
47 0.5624 -0.00000
48 0.5925 -0.00000
49 0.6139 -0.00000
50 0.6424 -0.00000
51 0.6622 -0.00000
52 0.6978 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6415 1.00000
2 -25.0930 1.00000
3 -24.6309 1.00000
4 -18.8631 1.00000
5 -17.1131 1.00000
6 -16.6631 1.00000
7 -15.9198 1.00000
8 -14.1739 1.00000
9 -12.8691 1.00000
10 -12.0928 1.00000
11 -11.7744 1.00000
12 -11.1266 1.00000
13 -11.0947 1.00000
14 -10.8975 1.00000
15 -10.5684 1.00000
16 -10.3264 1.00000
17 -10.0013 1.00000
18 -9.7116 1.00000
19 -8.7345 1.00000
20 -8.2934 1.00000
21 -7.6158 1.00000
22 -7.3214 1.00000
23 -7.0916 1.00000
24 -6.8105 1.00000
25 -6.3697 1.00000
26 -6.1686 1.00000
27 -2.8163 -0.00000
28 -1.4948 -0.00000
29 -0.9504 -0.00000
30 -0.4090 -0.00000
31 -0.1657 -0.00000
32 0.0050 -0.00000
33 0.0889 -0.00000
34 0.1261 -0.00000
35 0.2392 -0.00000
36 0.3104 -0.00000
37 0.3312 -0.00000
38 0.4050 -0.00000
39 0.4353 -0.00000
40 0.4675 -0.00000
41 0.4940 -0.00000
42 0.5156 -0.00000
43 0.5370 -0.00000
44 0.5375 -0.00000
45 0.5729 -0.00000
46 0.6297 -0.00000
47 0.6533 -0.00000
48 0.6703 -0.00000
49 0.6842 -0.00000
50 0.7240 -0.00000
51 0.7462 -0.00000
52 0.7838 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.703 27.497 0.003 -0.003 -0.003 0.006 -0.005 -0.006
27.497 38.380 0.005 -0.004 -0.004 0.008 -0.007 -0.008
0.003 0.005 4.358 0.003 0.002 8.131 0.005 0.003
-0.003 -0.004 0.003 4.365 0.002 0.005 8.144 0.003
-0.003 -0.004 0.002 0.002 4.357 0.003 0.003 8.130
0.006 0.008 8.131 0.005 0.003 15.180 0.010 0.006
-0.005 -0.007 0.005 8.144 0.003 0.010 15.204 0.006
-0.006 -0.008 0.003 0.003 8.130 0.006 0.006 15.178
pseudopotential strength for first ion, spin component: 2
19.674 27.457 -0.003 -0.001 -0.005 -0.006 -0.002 -0.010
27.457 38.324 -0.004 -0.001 -0.008 -0.008 -0.002 -0.014
-0.003 -0.004 4.344 0.003 -0.001 8.106 0.005 -0.001
-0.001 -0.001 0.003 4.350 0.001 0.005 8.116 0.002
-0.005 -0.008 -0.001 0.001 4.350 -0.001 0.002 8.115
-0.006 -0.008 8.106 0.005 -0.001 15.135 0.009 -0.003
-0.002 -0.002 0.005 8.116 0.002 0.009 15.153 0.003
-0.010 -0.014 -0.001 0.002 8.115 -0.003 0.003 15.152
total augmentation occupancy for first ion, spin component: 1
9.707 -5.035 -1.796 0.609 -0.567 0.674 -0.230 0.193
-5.035 2.932 1.194 -0.390 0.412 -0.403 0.134 -0.121
-1.796 1.194 4.672 -1.072 -0.717 -1.432 0.383 0.276
0.609 -0.390 -1.072 2.267 -0.884 0.384 -0.583 0.316
-0.567 0.412 -0.717 -0.884 6.323 0.277 0.315 -2.088
0.674 -0.403 -1.432 0.384 0.277 0.471 -0.139 -0.101
-0.230 0.134 0.383 -0.583 0.315 -0.139 0.164 -0.115
0.193 -0.121 0.276 0.316 -2.088 -0.101 -0.115 0.720
total augmentation occupancy for first ion, spin component: 2
0.325 -0.267 -0.039 0.013 -0.018 -0.014 0.005 -0.004
-0.267 0.273 0.109 -0.033 0.044 0.005 -0.002 0.001
-0.039 0.109 0.124 -0.020 0.028 -0.015 0.001 0.003
0.013 -0.033 -0.020 0.066 -0.007 0.001 -0.013 0.002
-0.018 0.044 0.028 -0.007 0.061 0.004 0.001 -0.023
-0.014 0.005 -0.015 0.001 0.004 0.005 -0.001 -0.002
0.005 -0.002 0.001 -0.013 0.001 -0.001 0.003 -0.001
-0.004 0.001 0.003 0.002 -0.023 -0.002 -0.001 0.009
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1354.59673 2614.70403 542.36633 64.66108 -652.11737 -568.67210
Hartree 1875.83468 3075.52368 1476.06314 85.61074 -516.13466 -453.56613
E(xc) -214.72982 -214.12213 -215.39450 -0.09964 -0.24551 -0.08927
Local -3793.74473 -6247.55745 -2597.77905 -148.42797 1164.45764 1018.15278
n-local -86.84857 -88.31570 -97.73139 0.37008 -3.36779 -3.88335
augment 13.46012 13.65662 15.97005 -0.29157 0.71258 0.93661
Kinetic 847.78386 842.08168 872.27087 -1.94887 6.18162 7.09544
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7035657 -3.0851277 -3.2903959 -0.1261506 -0.5135050 -0.0260193
in kB -0.3609660 -0.4119101 -0.4393165 -0.0168430 -0.0685605 -0.0034740
external PRESSURE = -0.4040642 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.844E+01 -.248E+02 0.140E+02 0.970E+01 0.234E+02 -.129E+02 -.122E+01 0.147E+01 -.121E+01 -.747E-04 -.859E-05 0.172E-04
-.693E+01 -.831E+02 0.919E+02 0.650E+01 0.824E+02 -.905E+02 0.467E+00 0.850E+00 -.125E+01 -.636E-04 -.363E-04 0.565E-04
-.372E+02 -.200E+03 -.829E+01 0.378E+02 0.201E+03 0.827E+01 -.655E+00 -.853E+00 0.123E+00 -.364E-04 -.955E-04 0.454E-05
0.154E+03 0.151E+03 -.105E+03 -.160E+03 -.153E+03 0.108E+03 0.581E+01 0.207E+01 -.246E+01 -.839E-04 -.168E-03 0.812E-04
-.222E+03 -.606E+02 0.611E+02 0.225E+03 0.655E+02 -.630E+02 -.365E+01 -.484E+01 0.217E+01 -.311E-04 0.529E-05 0.495E-04
0.162E+03 -.170E+03 -.932E+01 -.165E+03 0.176E+03 0.934E+01 0.299E+01 -.622E+01 -.486E-01 0.754E-04 -.154E-03 0.223E-04
0.166E+02 -.958E+01 0.862E+02 -.187E+02 0.902E+01 -.916E+02 0.195E+01 0.469E+00 0.517E+01 -.972E-05 -.102E-04 0.315E-04
0.125E+02 -.691E+02 0.385E+02 -.146E+02 0.731E+02 -.418E+02 0.190E+01 -.405E+01 0.345E+01 -.140E-07 -.293E-04 0.141E-04
-.272E+02 -.490E+02 -.553E+02 0.290E+02 0.506E+02 0.600E+02 -.175E+01 -.174E+01 -.495E+01 -.116E-04 -.252E-04 -.955E-06
0.751E+01 0.774E+02 -.392E+02 -.667E+01 -.825E+02 0.415E+02 -.922E+00 0.509E+01 -.229E+01 0.285E-05 -.664E-04 0.234E-04
0.418E+02 -.134E+02 -.706E+02 -.437E+02 0.169E+02 0.746E+02 0.176E+01 -.360E+01 -.394E+01 -.201E-05 -.248E-04 0.243E-04
0.699E+02 0.346E+02 0.328E+02 -.738E+02 -.350E+02 -.366E+02 0.399E+01 0.268E+00 0.389E+01 -.125E-04 -.416E-04 -.746E-05
0.431E+01 0.287E-01 0.247E+00 -.431E+01 -.293E-01 -.248E+00 0.150E-02 0.691E-03 0.100E-03 -.915E-05 -.268E-05 0.210E-05
-.680E+02 0.795E+01 0.639E+02 0.712E+02 -.884E+01 -.685E+02 -.325E+01 0.112E+01 0.445E+01 -.275E-04 -.168E-04 0.275E-04
-.731E+02 -.308E+02 -.462E+02 0.765E+02 0.329E+02 0.503E+02 -.310E+01 -.228E+01 -.410E+01 -.285E-04 -.204E-04 0.229E-05
0.876E+02 -.115E+02 0.217E+01 -.931E+02 0.108E+02 -.238E+01 0.555E+01 0.860E+00 0.193E+00 0.229E-04 -.285E-04 0.558E-05
0.124E+02 -.540E+02 -.626E+02 -.112E+02 0.568E+02 0.674E+02 -.131E+01 -.262E+01 -.478E+01 0.112E-04 -.334E-04 -.348E-05
0.168E+02 -.591E+02 0.502E+02 -.153E+02 0.623E+02 -.545E+02 -.153E+01 -.327E+01 0.428E+01 0.107E-04 -.289E-04 0.108E-04
-.921E+02 0.227E+03 -.598E+02 0.122E+03 -.246E+03 0.583E+02 -.302E+02 0.184E+02 0.147E+01 0.918E-07 -.144E-03 0.220E-04
-.214E+03 0.242E+03 0.302E+01 0.226E+03 -.278E+03 0.290E+01 -.116E+02 0.368E+02 -.591E+01 -.625E-04 -.735E-04 0.212E-04
0.185E+03 0.296E+02 0.208E+02 -.198E+03 -.575E+02 -.181E+02 0.123E+02 0.278E+02 -.270E+01 0.666E-04 -.127E-03 0.484E-04
-----------------------------------------------------------------------------------------------
0.225E+02 -.657E+02 0.848E+01 0.568E-13 -.426E-13 0.462E-13 -.225E+02 0.657E+02 -.845E+01 -.263E-03 -.113E-02 0.452E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.25267 9.67204 10.23992 0.041038 0.084095 -0.075419
7.21300 11.35838 9.28642 0.034744 0.113343 0.155072
7.19951 12.73460 9.70529 0.006943 -0.060678 0.104031
4.69489 7.76232 11.46658 -0.006158 -0.036919 0.036552
8.42343 10.45827 9.51836 -0.200130 0.075384 0.257475
4.05279 11.45814 10.35952 -0.048629 0.097205 -0.030499
6.82711 11.25490 8.26623 -0.075494 -0.085087 -0.244073
6.81887 13.51337 9.03929 -0.154603 -0.055559 0.138528
7.55323 13.06613 10.69322 0.060463 -0.184079 -0.267545
4.87112 6.77204 11.91170 -0.083480 -0.011822 -0.012964
4.35477 8.46202 12.24364 -0.108347 -0.059327 0.075458
3.91016 7.70028 10.69367 0.047281 -0.066485 0.063880
24.63775 9.97826 9.70496 0.000751 0.000211 -0.001940
9.05197 10.25060 8.63713 -0.052115 0.231143 -0.073582
9.02947 10.89904 10.32569 0.243012 -0.148463 -0.015991
2.96403 11.29232 10.32100 0.022293 0.142964 -0.012415
4.31117 11.96889 11.30090 -0.085424 0.107999 -0.051565
4.35624 12.09408 9.51227 0.035537 -0.016280 -0.015204
5.93554 8.19006 10.92023 0.011648 0.006631 -0.045885
7.85233 9.20629 9.94278 0.149670 -0.004624 0.014040
4.65646 10.17897 10.33220 0.161000 -0.129652 0.002048
-----------------------------------------------------------------------------------
total drift: -0.023626 -0.002135 0.035382
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -110.9606312316 eV
energy without entropy= -110.9664291370 energy(sigma->0) = -110.96256387
d Force = 0.2021032E-01[ 0.156E-01, 0.248E-01] d Energy = 0.2037042E-01-0.160E-03
d Force =-0.4405620E+01[-0.440E+01,-0.441E+01] d Ewald =-0.4405638E+01 0.185E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.020370 1 .order -0.020210 -0.024773 -0.015648
(g-gl).g = 0.724E-01 g.g = 0.687E-01 gl.gl = 0.130E+00
g(Force) = 0.687E-01 g(Stress)= 0.000E+00 ortho =-0.710E-03
gamma = 0.55536
trial = 0.36265
opt step = 0.86025 (harmonic = 0.98451) maximal distance =0.02930270
next E = -110.971780 (d E = -0.03152)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.9307622E-02 (-0.1544457E+00)
number of electron 53.9999928 magnetization 1.9999996
augmentation part 2.4318353 magnetization 0.0496539
free energy = -0.110969934558E+03 energy without entropy= -0.110975732463E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 2) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2703969E-02 (-0.3577238E-02)
number of electron 53.9999928 magnetization 1.9999996
augmentation part 2.4322985 magnetization 0.0495901
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9167
0.9167
free energy = -0.110972638527E+03 energy without entropy= -0.110978436432E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 3) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.1658192E-03 (-0.1399898E-03)
number of electron 53.9999928 magnetization 1.9999996
augmentation part 2.4322749 magnetization 0.0495076
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3175
0.8564 1.7786
free energy = -0.110972804346E+03 energy without entropy= -0.110978602251E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.4188722E-04 (-0.8835388E-04)
number of electron 53.9999928 magnetization 1.9999996
augmentation part 2.4326729 magnetization 0.0494536
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2456
2.1409 0.9189 0.6769
free energy = -0.110972762459E+03 energy without entropy= -0.110978560364E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 5) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.3771981E-03 (-0.1596121E-04)
number of electron 53.9999928 magnetization 1.9999996
augmentation part 2.4324487 magnetization 0.0494374
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1851
2.2514 0.9310 0.9310 0.6271
free energy = -0.110973139657E+03 energy without entropy= -0.110978937562E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 6) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1025671E-03 (-0.5045490E-05)
number of electron 53.9999928 magnetization 1.9999996
augmentation part 2.4322158 magnetization 0.0494320
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1958
2.3982 1.1355 1.1355 0.7079 0.6021
free energy = -0.110973242224E+03 energy without entropy= -0.110979040129E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 7) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.4658411E-04 (-0.3748858E-06)
number of electron 53.9999928 magnetization 1.9999996
augmentation part 2.4322857 magnetization 0.0494342
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2116
2.4132 1.2899 1.2899 0.9241 0.7517 0.6009
free energy = -0.110973288808E+03 energy without entropy= -0.110979086714E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 8) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.5526464E-04 (-0.4279090E-06)
number of electron 53.9999928 magnetization 1.9999996
augmentation part 2.4323595 magnetization 0.0494358
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1980
2.5025 1.4064 1.4064 0.8925 0.8925 0.6045 0.6810
free energy = -0.110973344073E+03 energy without entropy= -0.110979141978E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 9) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3211720E-04 (-0.9034238E-07)
number of electron 53.9999928 magnetization 1.9999996
augmentation part 2.4323475 magnetization 0.0494345
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2021
2.5428 1.5090 1.5090 0.9629 0.9629 0.8386 0.6804 0.6109
free energy = -0.110973376190E+03 energy without entropy= -0.110979174095E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 10) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.3178966E-04 (-0.6901428E-07)
number of electron 53.9999928 magnetization 1.9999996
augmentation part 2.4323356 magnetization 0.0494326
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2098
2.5790 1.8121 1.0195 1.0195 1.2498 1.1340 0.7945 0.6148 0.6649
free energy = -0.110973407980E+03 energy without entropy= -0.110979205885E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 11) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2922359E-04 (-0.4122849E-07)
number of electron 53.9999928 magnetization 1.9999995
augmentation part 2.4323330 magnetization 0.0494312
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2276
2.6249 2.0349 1.3790 1.3790 0.9361 0.9361 0.9518 0.7596 0.6190 0.6554
free energy = -0.110973437203E+03 energy without entropy= -0.110979235109E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 12) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.2831745E-04 (-0.4396450E-07)
number of electron 53.9999928 magnetization 1.9999995
augmentation part 2.4323327 magnetization 0.0494301
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3087
3.0623 2.4402 1.5568 1.5568 1.0252 1.0252 0.8956 0.8956 0.6277 0.6553
0.6553
free energy = -0.110973465521E+03 energy without entropy= -0.110979263426E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 13) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2245380E-04 (-0.4848572E-07)
number of electron 53.9999928 magnetization 1.9999995
augmentation part 2.4323362 magnetization 0.0494291
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3358
3.7469 2.5252 1.6564 1.4282 1.0313 1.0313 0.9814 0.9814 0.7437 0.6651
0.6191 0.6191
free energy = -0.110973487975E+03 energy without entropy= -0.110979285880E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 14) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.8042354E-05 (-0.1953732E-07)
number of electron 53.9999928 magnetization 1.9999995
augmentation part 2.4323362 magnetization 0.0494291
free energy = -0.110973496017E+03 energy without entropy= -0.110979293922E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.4311 2 -58.7941 3 -58.5120 4 -59.3134 5 -59.6453
6 -59.7616 7 -42.0510 8 -41.7969 9 -41.8666 10 -41.6858
11 -41.6762 12 -41.6352 13 -20.1086 14 -41.8554 15 -41.8175
16 -42.0506 17 -42.0527 18 -42.0274 19 -80.2977 20 -80.2392
21 -80.7346
E-fermi : -3.9469 XC(G=0): -0.2565 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.7279 1.00000
2 -25.2040 1.00000
3 -24.6931 1.00000
4 -19.1059 1.00000
5 -17.1675 1.00000
6 -16.7389 1.00000
7 -16.1520 1.00000
8 -14.4047 1.00000
9 -12.9446 1.00000
10 -12.1675 1.00000
11 -11.8411 1.00000
12 -11.1689 1.00000
13 -11.1262 1.00000
14 -11.0292 1.00000
15 -10.5918 1.00000
16 -10.3834 1.00000
17 -10.0875 1.00000
18 -9.7982 1.00000
19 -8.8356 1.00000
20 -8.4525 1.00000
21 -7.6918 1.00000
22 -7.5377 1.00000
23 -7.4147 1.00000
24 -7.1131 1.00000
25 -6.8832 1.00000
26 -6.5695 1.00000
27 -6.2942 1.00000
28 -4.1153 1.00000
29 -1.8352 -0.00000
30 -1.2405 -0.00000
31 -0.4997 -0.00000
32 -0.2200 -0.00000
33 -0.0414 -0.00000
34 0.0121 -0.00000
35 0.0447 -0.00000
36 0.2069 -0.00000
37 0.2741 -0.00000
38 0.2879 -0.00000
39 0.3307 -0.00000
40 0.3501 -0.00000
41 0.3843 -0.00000
42 0.3898 -0.00000
43 0.4049 -0.00000
44 0.4759 -0.00000
45 0.5180 -0.00000
46 0.5433 -0.00000
47 0.5595 -0.00000
48 0.5924 -0.00000
49 0.6147 -0.00000
50 0.6482 -0.00000
51 0.6643 -0.00000
52 0.6988 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6769 1.00000
2 -25.1502 1.00000
3 -24.6692 1.00000
4 -18.8916 1.00000
5 -17.1363 1.00000
6 -16.6825 1.00000
7 -15.9190 1.00000
8 -14.1824 1.00000
9 -12.8995 1.00000
10 -12.1149 1.00000
11 -11.7929 1.00000
12 -11.1413 1.00000
13 -11.0982 1.00000
14 -10.9332 1.00000
15 -10.5818 1.00000
16 -10.3579 1.00000
17 -10.0085 1.00000
18 -9.7337 1.00000
19 -8.7485 1.00000
20 -8.2683 1.00000
21 -7.6230 1.00000
22 -7.3075 1.00000
23 -7.0860 1.00000
24 -6.8116 1.00000
25 -6.3850 1.00000
26 -6.1770 1.00000
27 -2.8096 -0.00000
28 -1.4958 -0.00000
29 -0.9402 -0.00000
30 -0.4144 -0.00000
31 -0.1681 -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
soft charge-density along one line, spin component 2
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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pseudopotential strength for first ion, spin component: 2
19.674 27.457 -0.003 -0.001 -0.005 -0.006 -0.002 -0.010
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total augmentation occupancy for first ion, spin component: 1
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0.665 -0.398 -1.435 0.385 0.272 0.472 -0.140 -0.099
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total augmentation occupancy for first ion, spin component: 2
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0.013 -0.033 -0.020 0.068 -0.007 0.001 -0.013 0.002
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0.005 -0.002 0.001 -0.013 0.001 -0.001 0.003 -0.001
-0.004 0.001 0.003 0.002 -0.024 -0.002 -0.001 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1356.47758 2619.27642 541.93355 65.64449 -652.91368 -567.87045
Hartree 1877.91468 3077.38264 1477.43683 86.05562 -516.38576 -453.06469
E(xc) -214.82553 -214.21397 -215.50050 -0.10170 -0.24726 -0.08631
Local -3797.65846 -6253.38870 -2599.11032 -149.73982 1165.46472 1016.80332
n-local -87.10721 -88.54812 -97.83930 0.42067 -3.34982 -3.83541
augment 13.47553 13.65151 15.97464 -0.29981 0.70848 0.93679
Kinetic 848.50643 842.49956 872.94975 -2.12665 6.20287 6.99123
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.2728331 -2.3965070 -3.2111979 -0.1472050 -0.5204510 -0.1255356
in kB -0.3034568 -0.3199691 -0.4287424 -0.0196540 -0.0694879 -0.0167609
external PRESSURE = -0.3507228 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.977E+01 -.239E+02 0.137E+02 0.108E+02 0.226E+02 -.125E+02 -.933E+00 0.128E+01 -.125E+01 -.207E-03 0.278E-04 0.547E-04
-.571E+01 -.837E+02 0.934E+02 0.524E+01 0.830E+02 -.920E+02 0.385E+00 0.869E+00 -.121E+01 -.213E-03 0.197E-04 0.123E-03
-.376E+02 -.201E+03 -.774E+01 0.382E+02 0.202E+03 0.759E+01 -.798E+00 -.707E+00 0.702E-01 -.179E-03 -.407E-04 0.628E-04
0.154E+03 0.151E+03 -.106E+03 -.160E+03 -.153E+03 0.108E+03 0.578E+01 0.214E+01 -.251E+01 -.142E-03 -.133E-03 0.789E-04
-.223E+03 -.620E+02 0.587E+02 0.227E+03 0.671E+02 -.607E+02 -.356E+01 -.488E+01 0.196E+01 -.155E-03 0.499E-04 0.129E-03
0.163E+03 -.169E+03 -.916E+01 -.166E+03 0.176E+03 0.918E+01 0.298E+01 -.614E+01 -.261E-01 -.152E-04 -.112E-03 0.336E-04
0.164E+02 -.930E+01 0.862E+02 -.184E+02 0.875E+01 -.915E+02 0.190E+01 0.499E+00 0.513E+01 -.496E-04 0.263E-05 0.539E-04
0.131E+02 -.689E+02 0.378E+02 -.151E+02 0.726E+02 -.409E+02 0.192E+01 -.397E+01 0.332E+01 -.355E-04 -.193E-04 0.346E-04
-.272E+02 -.492E+02 -.553E+02 0.290E+02 0.508E+02 0.600E+02 -.175E+01 -.176E+01 -.496E+01 -.459E-04 -.112E-04 0.108E-04
0.759E+01 0.777E+02 -.392E+02 -.670E+01 -.830E+02 0.416E+02 -.908E+00 0.516E+01 -.230E+01 -.800E-05 -.625E-04 0.223E-04
0.422E+02 -.133E+02 -.705E+02 -.441E+02 0.169E+02 0.746E+02 0.181E+01 -.360E+01 -.395E+01 -.164E-04 -.127E-04 0.190E-04
0.701E+02 0.347E+02 0.328E+02 -.742E+02 -.351E+02 -.367E+02 0.404E+01 0.280E+00 0.393E+01 -.274E-04 -.297E-04 -.875E-05
0.430E+01 0.286E-01 0.247E+00 -.431E+01 -.292E-01 -.248E+00 0.153E-02 0.684E-03 0.117E-03 0.222E-05 -.314E-06 0.408E-05
-.679E+02 0.718E+01 0.648E+02 0.711E+02 -.803E+01 -.694E+02 -.320E+01 0.103E+01 0.452E+01 -.654E-04 -.974E-05 0.566E-04
-.738E+02 -.306E+02 -.459E+02 0.772E+02 0.328E+02 0.500E+02 -.319E+01 -.226E+01 -.405E+01 -.623E-04 -.122E-04 0.189E-04
0.876E+02 -.119E+02 0.221E+01 -.931E+02 0.112E+02 -.243E+01 0.557E+01 0.787E+00 0.194E+00 -.128E-05 -.127E-04 0.610E-05
0.127E+02 -.544E+02 -.624E+02 -.114E+02 0.571E+02 0.671E+02 -.127E+01 -.267E+01 -.476E+01 -.120E-04 -.144E-04 0.178E-05
0.169E+02 -.592E+02 0.502E+02 -.153E+02 0.625E+02 -.545E+02 -.153E+01 -.330E+01 0.428E+01 -.176E-04 -.118E-04 0.141E-04
-.923E+02 0.227E+03 -.590E+02 0.122E+03 -.245E+03 0.573E+02 -.301E+02 0.182E+02 0.164E+01 -.100E-03 -.951E-04 0.297E-04
-.213E+03 0.244E+03 0.291E+01 0.225E+03 -.282E+03 0.300E+01 -.114E+02 0.373E+02 -.575E+01 -.257E-03 -.420E-04 0.119E-03
0.185E+03 0.293E+02 0.204E+02 -.197E+03 -.573E+02 -.177E+02 0.121E+02 0.279E+02 -.273E+01 -.556E-04 -.649E-04 0.594E-04
-----------------------------------------------------------------------------------------------
0.221E+02 -.661E+02 0.851E+01 0.284E-13 0.142E-13 0.711E-14 -.221E+02 0.661E+02 -.847E+01 -.166E-02 -.584E-03 0.924E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.25326 9.67300 10.24098 0.116266 0.019190 -0.079971
7.21681 11.35546 9.28533 -0.088034 0.177747 0.106908
7.20511 12.72741 9.70515 -0.155285 0.243927 -0.075509
4.69573 7.76059 11.46849 -0.034094 0.058000 0.005723
8.41905 10.45921 9.52675 0.039736 0.163660 0.033571
4.05423 11.45515 10.35827 -0.069499 0.223534 -0.011093
6.83430 11.24494 8.26054 -0.042806 -0.053301 -0.121303
6.80771 13.51390 9.04400 -0.048831 -0.257214 0.283736
7.55812 13.06109 10.69180 0.077796 -0.197548 -0.243371
4.86818 6.77312 11.90960 -0.021671 -0.139257 0.053679
4.35004 8.45675 12.24372 -0.099404 -0.010273 0.126038
3.91270 7.69728 10.69968 -0.046327 -0.068807 -0.037730
24.63777 9.97828 9.70489 0.000753 0.000503 -0.001981
9.03714 10.26755 8.63623 0.029269 0.179591 -0.097404
9.03863 10.89633 10.32466 0.204634 -0.112220 0.036042
2.96460 11.30025 10.31933 0.004787 0.066997 -0.019538
4.30728 11.97395 11.29664 -0.055243 0.076984 -0.027246
4.35576 12.09342 9.51355 0.063099 -0.010519 -0.062400
5.93109 8.19257 10.91942 0.132286 -0.024039 -0.048146
7.85837 9.21058 9.93909 -0.057676 -0.221191 0.163093
4.66066 10.18016 10.33287 0.050242 -0.115761 0.016902
-----------------------------------------------------------------------------------
total drift: -0.023465 -0.008717 0.037222
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -110.9734960169 eV
energy without entropy= -110.9792939222 energy(sigma->0) = -110.97542865
d Force = 0.1272465E-01[ 0.398E-02, 0.215E-01] d Energy = 0.1286479E-01-0.140E-03
d Force =-0.6020441E+01[-0.601E+01,-0.603E+01] d Ewald =-0.6020487E+01 0.459E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2090627E-03 (-0.7999520E-02)
number of electron 53.9999932 magnetization 1.9999995
augmentation part 2.4333430 magnetization 0.0493411
free energy = -0.110973697037E+03 energy without entropy= -0.110979494943E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 2) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2087869E-03 (-0.1859239E-03)
number of electron 53.9999932 magnetization 1.9999995
augmentation part 2.4334120 magnetization 0.0493219
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9163
0.9163
free energy = -0.110973905824E+03 energy without entropy= -0.110979703729E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2392067E-04 (-0.7215443E-05)
number of electron 53.9999932 magnetization 1.9999995
augmentation part 2.4334267 magnetization 0.0493032
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3178
0.8604 1.7752
free energy = -0.110973929745E+03 energy without entropy= -0.110979727650E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.1738025E-04 (-0.4639413E-05)
number of electron 53.9999932 magnetization 1.9999995
augmentation part 2.4335262 magnetization 0.0492922
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2481
2.1427 0.9227 0.6788
free energy = -0.110973912365E+03 energy without entropy= -0.110979710270E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 5) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2893440E-04 (-0.7991166E-06)
number of electron 53.9999932 magnetization 1.9999995
augmentation part 2.4334809 magnetization 0.0492906
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1928
2.2477 0.9464 0.9464 0.6306
free energy = -0.110973941299E+03 energy without entropy= -0.110979739204E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 6) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1016764E-04 (-0.3362422E-06)
number of electron 53.9999932 magnetization 1.9999995
augmentation part 2.4334216 magnetization 0.0492878
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2107
2.4022 1.1631 1.1631 0.7154 0.6097
free energy = -0.110973951467E+03 energy without entropy= -0.110979749372E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 7) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.5441811E-05 (-0.6538201E-07)
number of electron 53.9999932 magnetization 1.9999995
augmentation part 2.4334216 magnetization 0.0492878
free energy = -0.110973956908E+03 energy without entropy= -0.110979754814E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.4324 2 -58.7955 3 -58.5131 4 -59.3121 5 -59.6415
6 -59.7608 7 -42.0485 8 -41.7802 9 -41.8688 10 -41.6960
11 -41.6801 12 -41.6417 13 -19.4642 14 -41.8494 15 -41.8168
16 -42.0508 17 -42.0506 18 -42.0272 19 -80.3000 20 -80.2419
21 -80.7388
E-fermi : -3.9424 XC(G=0): -0.2520 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.7363 1.00000
2 -25.2176 1.00000
3 -24.7013 1.00000
4 -19.1115 1.00000
5 -17.1728 1.00000
6 -16.7419 1.00000
7 -16.1528 1.00000
8 -14.4064 1.00000
9 -12.9515 1.00000
10 -12.1726 1.00000
11 -11.8455 1.00000
12 -11.1725 1.00000
13 -11.1278 1.00000
14 -11.0361 1.00000
15 -10.5948 1.00000
16 -10.3905 1.00000
17 -10.0874 1.00000
18 -9.8039 1.00000
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20 -8.4470 1.00000
21 -7.6936 1.00000
22 -7.5378 1.00000
23 -7.4117 1.00000
24 -7.1116 1.00000
25 -6.8836 1.00000
26 -6.5741 1.00000
27 -6.2944 1.00000
28 -4.1108 1.00000
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33 -0.0356 -0.00000
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35 0.0429 -0.00000
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spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6850 1.00000
2 -25.1635 1.00000
3 -24.6774 1.00000
4 -18.8983 1.00000
5 -17.1415 1.00000
6 -16.6867 1.00000
7 -15.9187 1.00000
8 -14.1845 1.00000
9 -12.9064 1.00000
10 -12.1200 1.00000
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20 -8.2625 1.00000
21 -7.6245 1.00000
22 -7.3043 1.00000
23 -7.0842 1.00000
24 -6.8117 1.00000
25 -6.3884 1.00000
26 -6.1786 1.00000
27 -2.8081 -0.00000
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29 -0.9382 -0.00000
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31 -0.1685 -0.00000
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49 0.7119 -0.00000
50 0.7330 -0.00000
51 0.7563 -0.00000
52 0.7896 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.704 27.499 0.003 -0.003 -0.003 0.006 -0.005 -0.005
27.499 38.382 0.005 -0.004 -0.004 0.008 -0.007 -0.007
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pseudopotential strength for first ion, spin component: 2
19.674 27.457 -0.003 -0.001 -0.005 -0.006 -0.002 -0.010
27.457 38.325 -0.005 -0.001 -0.007 -0.009 -0.002 -0.014
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total augmentation occupancy for first ion, spin component: 1
9.725 -5.053 -1.773 0.618 -0.675 0.662 -0.233 0.234
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0.234 -0.144 0.270 0.316 -2.085 -0.099 -0.115 0.719
total augmentation occupancy for first ion, spin component: 2
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0.005 -0.002 0.001 -0.013 0.001 -0.001 0.003 -0.001
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1356.89753 2620.32377 541.83141 65.86310 -653.09554 -567.68305
Hartree 1878.38128 3077.79993 1477.74866 86.15454 -516.44115 -452.94867
E(xc) -214.84705 -214.23460 -215.52442 -0.10220 -0.24766 -0.08565
Local -3798.53557 -6254.71430 -2599.41167 -150.03145 1165.69094 1016.48955
n-local -87.16475 -88.59985 -97.85977 0.43214 -3.34687 -3.82455
augment 13.47878 13.65009 15.97541 -0.30161 0.70752 0.93676
Kinetic 848.66859 842.59232 873.10074 -2.16496 6.20676 6.96721
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.1770491 -2.2384987 -3.1954948 -0.1504382 -0.5260138 -0.1483968
in kB -0.2906682 -0.2988727 -0.4266458 -0.0200857 -0.0702306 -0.0198132
external PRESSURE = -0.3387289 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.101E+02 -.237E+02 0.136E+02 0.111E+02 0.224E+02 -.124E+02 -.868E+00 0.124E+01 -.125E+01 0.102E-03 -.991E-03 0.422E-03
-.544E+01 -.838E+02 0.937E+02 0.495E+01 0.832E+02 -.924E+02 0.367E+00 0.874E+00 -.120E+01 0.356E-03 -.296E-04 0.795E-03
-.377E+02 -.201E+03 -.761E+01 0.383E+02 0.202E+03 0.744E+01 -.831E+00 -.673E+00 0.580E-01 0.874E-04 -.644E-03 0.847E-03
0.154E+03 0.151E+03 -.106E+03 -.159E+03 -.153E+03 0.108E+03 0.578E+01 0.216E+01 -.252E+01 0.424E-03 -.626E-03 -.134E-03
-.223E+03 -.624E+02 0.582E+02 0.227E+03 0.674E+02 -.601E+02 -.354E+01 -.488E+01 0.191E+01 -.101E-02 -.696E-03 0.659E-03
0.163E+03 -.169E+03 -.913E+01 -.166E+03 0.176E+03 0.915E+01 0.298E+01 -.612E+01 -.209E-01 -.137E-03 0.569E-03 -.166E-03
0.164E+02 -.924E+01 0.863E+02 -.183E+02 0.869E+01 -.915E+02 0.189E+01 0.506E+00 0.512E+01 -.754E-04 -.671E-04 -.490E-05
0.132E+02 -.688E+02 0.377E+02 -.152E+02 0.725E+02 -.407E+02 0.193E+01 -.395E+01 0.329E+01 -.109E-03 0.226E-04 0.863E-04
-.272E+02 -.493E+02 -.553E+02 0.290E+02 0.508E+02 0.600E+02 -.175E+01 -.176E+01 -.496E+01 -.631E-04 -.841E-04 0.454E-04
0.761E+01 0.778E+02 -.392E+02 -.671E+01 -.832E+02 0.416E+02 -.904E+00 0.518E+01 -.231E+01 0.119E-04 0.179E-04 -.631E-04
0.422E+02 -.133E+02 -.705E+02 -.442E+02 0.169E+02 0.746E+02 0.182E+01 -.360E+01 -.396E+01 0.402E-04 -.172E-03 -.294E-04
0.702E+02 0.347E+02 0.328E+02 -.743E+02 -.351E+02 -.368E+02 0.405E+01 0.283E+00 0.393E+01 0.101E-03 -.128E-03 0.833E-04
0.430E+01 0.286E-01 0.247E+00 -.431E+01 -.292E-01 -.248E+00 0.153E-02 0.683E-03 0.117E-03 0.826E-05 -.209E-05 0.531E-05
-.678E+02 0.700E+01 0.649E+02 0.711E+02 -.784E+01 -.696E+02 -.318E+01 0.101E+01 0.454E+01 -.231E-03 -.100E-03 0.158E-03
-.739E+02 -.306E+02 -.459E+02 0.773E+02 0.327E+02 0.499E+02 -.321E+01 -.226E+01 -.404E+01 -.194E-03 -.566E-04 0.134E-03
0.876E+02 -.120E+02 0.222E+01 -.931E+02 0.113E+02 -.244E+01 0.557E+01 0.770E+00 0.195E+00 -.107E-04 0.569E-04 -.897E-05
0.127E+02 -.544E+02 -.623E+02 -.115E+02 0.572E+02 0.671E+02 -.126E+01 -.268E+01 -.476E+01 -.216E-04 0.476E-04 -.486E-04
0.169E+02 -.593E+02 0.502E+02 -.153E+02 0.626E+02 -.545E+02 -.152E+01 -.331E+01 0.428E+01 -.766E-04 0.274E-05 0.949E-04
-.923E+02 0.227E+03 -.588E+02 0.123E+03 -.245E+03 0.571E+02 -.300E+02 0.182E+02 0.167E+01 -.724E-04 -.392E-03 -.245E-03
-.213E+03 0.245E+03 0.289E+01 0.224E+03 -.283E+03 0.302E+01 -.114E+02 0.374E+02 -.571E+01 0.109E-02 -.409E-03 -.245E-04
0.185E+03 0.293E+02 0.203E+02 -.197E+03 -.573E+02 -.175E+02 0.120E+02 0.279E+02 -.274E+01 0.172E-02 -.456E-03 0.291E-03
-----------------------------------------------------------------------------------------------
0.220E+02 -.662E+02 0.852E+01 -.171E-12 0.142E-13 0.284E-13 -.220E+02 0.662E+02 -.848E+01 0.194E-02 -.414E-02 0.290E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.25339 9.67321 10.24122 0.132762 0.003388 -0.080746
7.21768 11.35480 9.28508 -0.117091 0.193284 0.095432
7.20639 12.72577 9.70511 -0.193477 0.314288 -0.115421
4.69592 7.76020 11.46893 -0.040438 0.080096 -0.001858
8.41805 10.45942 9.52866 0.097446 0.184641 -0.017674
4.05456 11.45447 10.35798 -0.074998 0.253333 -0.006285
6.83594 11.24268 8.25924 -0.035574 -0.046002 -0.093254
6.80517 13.51403 9.04507 -0.023964 -0.302740 0.315848
7.55923 13.05994 10.69148 0.081704 -0.200688 -0.237798
4.86751 6.77336 11.90912 -0.007516 -0.168962 0.069139
4.34896 8.45556 12.24373 -0.097401 0.000800 0.137713
3.91327 7.69660 10.70105 -0.067937 -0.069517 -0.061100
24.63777 9.97828 9.70487 0.000787 0.000466 -0.001880
9.03377 10.27140 8.63603 0.047416 0.168054 -0.101736
9.04071 10.89571 10.32442 0.195772 -0.104323 0.047378
2.96473 11.30205 10.31895 0.001031 0.049612 -0.021011
4.30639 11.97511 11.29568 -0.048377 0.069694 -0.021792
4.35565 12.09327 9.51384 0.069464 -0.009268 -0.073084
5.93007 8.19314 10.91923 0.159933 -0.031458 -0.048632
7.85974 9.21156 9.93825 -0.104740 -0.272427 0.196659
4.66161 10.18043 10.33303 0.025200 -0.112271 0.020101
-----------------------------------------------------------------------------------
total drift: -0.024136 -0.008026 0.035136
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -110.9739569084 eV
energy without entropy= -110.9797548137 energy(sigma->0) = -110.97588954
d Force = 0.4448461E-03[-0.150E-04, 0.905E-03] d Energy = 0.4608915E-03-0.160E-04
d Force =-0.1365124E+01[-0.136E+01,-0.137E+01] d Ewald =-0.1365125E+01 0.513E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1451595E-01 (-0.8490500E-01)
number of electron 53.9999942 magnetization 1.9999995
augmentation part 2.4321794 magnetization 0.0494903
free energy = -0.110988467412E+03 energy without entropy= -0.110994265317E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1490751E-02 (-0.1737002E-02)
number of electron 53.9999942 magnetization 1.9999995
augmentation part 2.4307807 magnetization 0.0494340
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0137
1.0137
free energy = -0.110989958162E+03 energy without entropy= -0.110995756068E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 3) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.2072347E-03 (-0.1675829E-03)
number of electron 53.9999942 magnetization 1.9999995
augmentation part 2.4315118 magnetization 0.0491278
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2681
0.8509 1.6852
free energy = -0.110990165397E+03 energy without entropy= -0.110995963302E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.6318568E-04 (-0.2575434E-04)
number of electron 53.9999942 magnetization 1.9999996
augmentation part 2.4312449 magnetization 0.0491326
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2776
2.1467 0.9015 0.7848
free energy = -0.110990228583E+03 energy without entropy= -0.110996026488E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1791266E-03 (-0.6722135E-05)
number of electron 53.9999942 magnetization 1.9999996
augmentation part 2.4311715 magnetization 0.0491711
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2491
2.3874 0.9628 0.9628 0.6836
free energy = -0.110990407709E+03 energy without entropy= -0.110996205615E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 6) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1032888E-03 (-0.1250157E-05)
number of electron 53.9999942 magnetization 1.9999996
augmentation part 2.4312449 magnetization 0.0491764
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2039
2.4475 1.0935 1.0935 0.7431 0.6417
free energy = -0.110990510998E+03 energy without entropy= -0.110996308904E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 7) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1269442E-04 (-0.2952174E-06)
number of electron 53.9999942 magnetization 1.9999996
augmentation part 2.4312587 magnetization 0.0491815
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1972
2.4485 1.2514 1.2514 0.8095 0.8095 0.6131
free energy = -0.110990523693E+03 energy without entropy= -0.110996321598E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 8) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.1098698E-04 (-0.1339693E-06)
number of electron 53.9999942 magnetization 1.9999996
augmentation part 2.4312523 magnetization 0.0491873
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2490
2.5206 1.7918 1.1907 0.9596 0.9596 0.7057 0.6154
free energy = -0.110990534680E+03 energy without entropy= -0.110996332585E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 9) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1272751E-04 (-0.8989390E-07)
number of electron 53.9999942 magnetization 1.9999996
augmentation part 2.4312403 magnetization 0.0491918
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2357
2.5763 1.8615 1.2539 0.9719 0.9719 0.9298 0.7078 0.6127
free energy = -0.110990547407E+03 energy without entropy= -0.110996345312E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 10) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.8283699E-05 (-0.4212635E-07)
number of electron 53.9999942 magnetization 1.9999996
augmentation part 2.4312403 magnetization 0.0491918
free energy = -0.110990555691E+03 energy without entropy= -0.110996353596E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.4219 2 -58.8095 3 -58.4944 4 -59.3060 5 -59.6496
6 -59.7587 7 -42.0069 8 -41.8817 9 -41.9002 10 -41.6613
11 -41.6734 12 -41.6401 13 -19.3369 14 -41.8418 15 -41.8408
16 -42.0735 17 -42.0773 18 -42.0548 19 -80.2817 20 -80.2443
21 -80.7178
E-fermi : -3.9325 XC(G=0): -0.2612 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6968 1.00000
2 -25.1750 1.00000
3 -24.6576 1.00000
4 -19.1331 1.00000
5 -17.1781 1.00000
6 -16.7454 1.00000
7 -16.1775 1.00000
8 -14.4080 1.00000
9 -12.9347 1.00000
10 -12.1516 1.00000
11 -11.8352 1.00000
12 -11.1564 1.00000
13 -11.1128 1.00000
14 -11.0372 1.00000
15 -10.5823 1.00000
16 -10.3735 1.00000
17 -10.1164 1.00000
18 -9.7931 1.00000
19 -8.8395 1.00000
20 -8.4418 1.00000
21 -7.7090 1.00000
22 -7.5380 1.00000
23 -7.4192 1.00000
24 -7.1001 1.00000
25 -6.8915 1.00000
26 -6.5968 1.00000
27 -6.2996 1.00000
28 -4.1009 1.00000
29 -1.8243 -0.00000
30 -1.2330 -0.00000
31 -0.5096 -0.00000
32 -0.2281 -0.00000
33 -0.0463 -0.00000
34 0.0034 -0.00000
35 0.0450 -0.00000
36 0.2037 -0.00000
37 0.2686 -0.00000
38 0.2909 -0.00000
39 0.3248 -0.00000
40 0.3503 -0.00000
41 0.3794 -0.00000
42 0.3935 -0.00000
43 0.4081 -0.00000
44 0.4712 -0.00000
45 0.5089 -0.00000
46 0.5527 -0.00000
47 0.5623 -0.00000
48 0.5981 -0.00000
49 0.6124 -0.00000
50 0.6391 -0.00000
51 0.6701 -0.00000
52 0.6965 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6457 1.00000
2 -25.1197 1.00000
3 -24.6327 1.00000
4 -18.9199 1.00000
5 -17.1473 1.00000
6 -16.6859 1.00000
7 -15.9441 1.00000
8 -14.1928 1.00000
9 -12.8894 1.00000
10 -12.0984 1.00000
11 -11.7856 1.00000
12 -11.1284 1.00000
13 -11.0775 1.00000
14 -10.9477 1.00000
15 -10.5707 1.00000
16 -10.3471 1.00000
17 -10.0346 1.00000
18 -9.7343 1.00000
19 -8.7533 1.00000
20 -8.2585 1.00000
21 -7.6399 1.00000
22 -7.3147 1.00000
23 -7.0721 1.00000
24 -6.8133 1.00000
25 -6.3993 1.00000
26 -6.1938 1.00000
27 -2.8057 -0.00000
28 -1.4792 -0.00000
29 -0.9327 -0.00000
30 -0.4253 -0.00000
31 -0.1770 -0.00000
32 -0.0036 -0.00000
33 0.0759 -0.00000
34 0.1223 -0.00000
35 0.2287 -0.00000
36 0.3044 -0.00000
37 0.3252 -0.00000
38 0.3914 -0.00000
39 0.4276 -0.00000
40 0.4728 -0.00000
41 0.4919 -0.00000
42 0.5068 -0.00000
43 0.5306 -0.00000
44 0.5349 -0.00000
45 0.5744 -0.00000
46 0.6247 -0.00000
47 0.6405 -0.00000
48 0.6588 -0.00000
49 0.6768 -0.00000
50 0.7094 -0.00000
51 0.7545 -0.00000
52 0.7739 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.703 27.498 0.004 -0.003 -0.002 0.006 -0.005 -0.005
27.498 38.381 0.005 -0.004 -0.003 0.009 -0.007 -0.006
0.004 0.005 4.358 0.003 0.002 8.131 0.005 0.004
-0.003 -0.004 0.003 4.365 0.002 0.005 8.144 0.003
-0.002 -0.003 0.002 0.002 4.357 0.004 0.003 8.130
0.006 0.009 8.131 0.005 0.004 15.181 0.010 0.007
-0.005 -0.007 0.005 8.144 0.003 0.010 15.205 0.006
-0.005 -0.006 0.004 0.003 8.130 0.007 0.006 15.179
pseudopotential strength for first ion, spin component: 2
19.673 27.456 -0.003 -0.001 -0.005 -0.006 -0.002 -0.009
27.456 38.322 -0.004 -0.002 -0.007 -0.008 -0.003 -0.013
-0.003 -0.004 4.344 0.002 -0.001 8.106 0.004 -0.001
-0.001 -0.002 0.002 4.349 0.001 0.004 8.115 0.001
-0.005 -0.007 -0.001 0.001 4.349 -0.001 0.001 8.115
-0.006 -0.008 8.106 0.004 -0.001 15.134 0.008 -0.003
-0.002 -0.003 0.004 8.115 0.001 0.008 15.151 0.003
-0.009 -0.013 -0.001 0.001 8.115 -0.003 0.003 15.151
total augmentation occupancy for first ion, spin component: 1
9.747 -5.067 -1.776 0.619 -0.671 0.663 -0.234 0.233
-5.067 2.959 1.184 -0.395 0.475 -0.397 0.136 -0.143
-1.776 1.184 4.685 -1.075 -0.704 -1.437 0.385 0.271
0.619 -0.395 -1.075 2.269 -0.888 0.385 -0.584 0.318
-0.671 0.475 -0.704 -0.888 6.331 0.271 0.317 -2.092
0.663 -0.397 -1.437 0.385 0.271 0.473 -0.139 -0.099
-0.234 0.136 0.385 -0.584 0.317 -0.139 0.164 -0.116
0.233 -0.143 0.271 0.318 -2.092 -0.099 -0.116 0.722
total augmentation occupancy for first ion, spin component: 2
0.345 -0.285 -0.042 0.013 -0.020 -0.015 0.005 -0.004
-0.285 0.292 0.114 -0.033 0.048 0.005 -0.002 0.001
-0.042 0.114 0.129 -0.020 0.030 -0.016 0.001 0.004
0.013 -0.033 -0.020 0.069 -0.007 0.001 -0.013 0.002
-0.020 0.048 0.030 -0.007 0.065 0.004 0.001 -0.024
-0.015 0.005 -0.016 0.001 0.004 0.005 -0.001 -0.002
0.005 -0.002 0.001 -0.013 0.001 -0.001 0.003 -0.001
-0.004 0.001 0.004 0.002 -0.024 -0.002 -0.001 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1357.23404 2619.20961 540.78208 65.61075 -653.80879 -565.65984
Hartree 1877.96965 3077.94288 1476.48844 86.19661 -516.95105 -452.06160
E(xc) -214.84038 -214.23832 -215.51865 -0.10125 -0.24922 -0.08158
Local -3798.36540 -6253.97883 -2597.00849 -149.89350 1166.81541 1013.79967
n-local -87.13190 -88.52173 -97.89618 0.40768 -3.34907 -3.82146
augment 13.46170 13.62770 15.96170 -0.29550 0.70670 0.93532
Kinetic 848.60085 842.57430 873.16074 -2.10258 6.32706 6.86448
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.1272942 -2.4402461 -3.0862148 -0.1777932 -0.5089507 -0.0250181
in kB -0.2840252 -0.3258089 -0.4120553 -0.0237380 -0.0679524 -0.0033403
external PRESSURE = -0.3406298 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.102E+02 -.239E+02 0.139E+02 0.111E+02 0.226E+02 -.126E+02 -.874E+00 0.126E+01 -.126E+01 0.304E-03 0.160E-02 -.498E-03
-.497E+01 -.835E+02 0.939E+02 0.440E+01 0.829E+02 -.927E+02 0.401E+00 0.719E+00 -.127E+01 0.286E-04 0.906E-03 -.427E-03
-.379E+02 -.201E+03 -.707E+01 0.386E+02 0.202E+03 0.693E+01 -.806E+00 -.883E+00 0.143E+00 -.124E-03 0.796E-03 -.878E-05
0.153E+03 0.150E+03 -.106E+03 -.158E+03 -.152E+03 0.109E+03 0.576E+01 0.208E+01 -.251E+01 -.243E-03 0.652E-03 -.894E-04
-.222E+03 -.618E+02 0.562E+02 0.226E+03 0.668E+02 -.581E+02 -.348E+01 -.494E+01 0.179E+01 0.537E-03 0.995E-03 -.606E-04
0.162E+03 -.167E+03 -.898E+01 -.165E+03 0.174E+03 0.897E+01 0.298E+01 -.612E+01 -.160E-01 -.543E-03 0.159E-02 -.243E-03
0.160E+02 -.879E+01 0.861E+02 -.178E+02 0.824E+01 -.910E+02 0.183E+01 0.547E+00 0.503E+01 -.164E-04 0.255E-03 -.862E-04
0.140E+02 -.694E+02 0.377E+02 -.162E+02 0.734E+02 -.410E+02 0.206E+01 -.408E+01 0.336E+01 -.179E-03 0.221E-03 -.574E-04
-.277E+02 -.491E+02 -.556E+02 0.296E+02 0.507E+02 0.605E+02 -.181E+01 -.173E+01 -.502E+01 0.464E-04 0.189E-03 0.746E-04
0.767E+01 0.777E+02 -.390E+02 -.679E+01 -.829E+02 0.413E+02 -.880E+00 0.514E+01 -.228E+01 -.930E-04 -.207E-04 0.446E-04
0.424E+02 -.131E+02 -.704E+02 -.443E+02 0.167E+02 0.745E+02 0.185E+01 -.356E+01 -.396E+01 -.149E-03 0.228E-03 0.361E-04
0.702E+02 0.349E+02 0.328E+02 -.743E+02 -.352E+02 -.368E+02 0.406E+01 0.312E+00 0.394E+01 -.172E-03 0.138E-03 -.501E-04
0.430E+01 0.288E-01 0.247E+00 -.430E+01 -.294E-01 -.248E+00 0.153E-02 0.700E-03 0.116E-03 0.258E-04 0.219E-04 0.635E-05
-.674E+02 0.644E+01 0.653E+02 0.706E+02 -.727E+01 -.700E+02 -.313E+01 0.941E+00 0.458E+01 0.682E-04 0.268E-03 0.514E-05
-.743E+02 -.301E+02 -.456E+02 0.778E+02 0.322E+02 0.497E+02 -.329E+01 -.221E+01 -.402E+01 0.165E-03 0.247E-03 0.330E-04
0.875E+02 -.121E+02 0.228E+01 -.931E+02 0.113E+02 -.250E+01 0.560E+01 0.754E+00 0.197E+00 -.171E-03 0.424E-03 -.403E-04
0.128E+02 -.545E+02 -.623E+02 -.116E+02 0.573E+02 0.671E+02 -.126E+01 -.271E+01 -.478E+01 -.144E-03 0.432E-03 -.513E-04
0.168E+02 -.591E+02 0.504E+02 -.151E+02 0.625E+02 -.548E+02 -.155E+01 -.331E+01 0.431E+01 -.105E-03 0.420E-03 -.101E-03
-.914E+02 0.227E+03 -.588E+02 0.121E+03 -.245E+03 0.570E+02 -.299E+02 0.181E+02 0.176E+01 -.493E-04 0.141E-02 -.183E-03
-.214E+03 0.245E+03 0.351E+01 0.226E+03 -.282E+03 0.223E+01 -.116E+02 0.373E+02 -.560E+01 0.987E-03 0.247E-02 -.661E-03
0.186E+03 0.279E+02 0.199E+02 -.198E+03 -.555E+02 -.170E+02 0.121E+02 0.277E+02 -.285E+01 -.993E-03 0.327E-02 -.684E-03
-----------------------------------------------------------------------------------------------
0.219E+02 -.654E+02 0.850E+01 -.568E-13 0.568E-13 -.213E-13 -.220E+02 0.654E+02 -.846E+01 -.820E-03 0.165E-01 -.304E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.25689 9.67395 10.24005 0.065853 -0.023720 -0.039798
7.21755 11.35731 9.28657 -0.166588 0.119118 -0.056234
7.20570 12.72819 9.70232 -0.112088 -0.007590 0.007058
4.69554 7.76089 11.47020 0.015921 -0.014233 0.014474
8.41733 10.46438 9.53400 0.138929 0.048397 -0.109825
4.05379 11.45834 10.35698 0.021542 0.062978 -0.027427
6.84003 11.23478 8.25316 0.016218 -0.000178 0.101458
6.79697 13.50731 9.05569 -0.146097 -0.042138 0.097492
7.56449 13.05179 10.68494 0.119504 -0.119381 -0.114820
4.86532 6.77015 11.90930 0.009445 -0.083953 0.040748
4.34344 8.45197 12.24701 -0.058704 0.017000 0.117171
3.91342 7.69292 10.70374 -0.087655 -0.049488 -0.095083
24.63780 9.97831 9.70478 0.000734 0.000625 -0.001897
9.02472 10.28695 8.63304 0.062614 0.114353 -0.071951
9.05156 10.89141 10.32482 0.145490 -0.075409 0.073350
2.96514 11.30864 10.31731 -0.032005 0.004824 -0.031021
4.30259 11.98020 11.29226 -0.010720 0.078258 0.033163
4.35694 12.09259 9.51301 0.086778 0.023680 -0.117820
5.93077 8.19413 10.91754 0.080666 -0.080754 0.018584
7.86143 9.20813 9.94033 -0.034986 -0.074194 0.131642
4.66508 10.17862 10.33396 -0.114850 0.101805 0.030738
-----------------------------------------------------------------------------------
total drift: -0.022872 -0.011334 0.035708
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -110.9905556908 eV
energy without entropy= -110.9963535962 energy(sigma->0) = -110.99248833
d Force = 0.1652414E-01[ 0.929E-02, 0.238E-01] d Energy = 0.1659878E-01-0.746E-04
d Force = 0.1826824E+01[ 0.184E+01, 0.182E+01] d Ewald = 0.1826795E+01 0.296E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.016599 1 .order -0.016524 -0.023759 -0.009289
(g-gl).g = 0.483E-01 g.g = 0.491E-01 gl.gl = 0.687E-01
g(Force) = 0.491E-01 g(Stress)= 0.000E+00 ortho =-0.133E-03
gamma = 0.70321
trial = 0.48480
opt step = 0.78122 (harmonic = 0.79600) maximal distance =0.02504663
next E = -110.993412 (d E = -0.01946)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2030868E-02 (-0.3176802E-01)
number of electron 53.9999951 magnetization 1.9999996
augmentation part 2.4304585 magnetization 0.0493229
free energy = -0.110992578275E+03 energy without entropy= -0.110998376180E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 2) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.6955308E-03 (-0.6495318E-03)
number of electron 53.9999951 magnetization 1.9999996
augmentation part 2.4295839 magnetization 0.0492869
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0137
1.0137
free energy = -0.110993273806E+03 energy without entropy= -0.110999071711E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 3) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1173918E-03 (-0.6332049E-04)
number of electron 53.9999951 magnetization 1.9999996
augmentation part 2.4300402 magnetization 0.0491007
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2703
0.8497 1.6909
free energy = -0.110993391197E+03 energy without entropy= -0.110999189103E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 4) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2878113E-04 (-0.9743507E-05)
number of electron 53.9999951 magnetization 1.9999996
augmentation part 2.4298836 magnetization 0.0491019
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2768
2.1433 0.8973 0.7897
free energy = -0.110993419979E+03 energy without entropy= -0.110999217884E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 5) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.8111390E-04 (-0.2484069E-05)
number of electron 53.9999951 magnetization 1.9999996
augmentation part 2.4298403 magnetization 0.0491263
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2518
2.3881 0.9680 0.9680 0.6829
free energy = -0.110993501092E+03 energy without entropy= -0.110999298998E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 6) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.5386337E-04 (-0.4955651E-06)
number of electron 53.9999951 magnetization 1.9999996
augmentation part 2.4298762 magnetization 0.0491299
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2060
2.4493 1.0968 1.0968 0.7457 0.6411
free energy = -0.110993554956E+03 energy without entropy= -0.110999352861E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 7) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.6111320E-05 (-0.1129438E-06)
number of electron 53.9999951 magnetization 1.9999996
augmentation part 2.4298762 magnetization 0.0491299
free energy = -0.110993561067E+03 energy without entropy= -0.110999358972E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.4155 2 -58.8186 3 -58.4826 4 -59.3027 5 -59.6550
6 -59.7572 7 -41.9821 8 -41.9451 9 -41.9194 10 -41.6403
11 -41.6694 12 -41.6392 13 -18.8829 14 -41.8371 15 -41.8547
16 -42.0874 17 -42.0937 18 -42.0714 19 -80.2703 20 -80.2462
21 -80.7057
E-fermi : -3.9264 XC(G=0): -0.2617 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6736 1.00000
2 -25.1493 1.00000
3 -24.6310 1.00000
4 -19.1466 1.00000
5 -17.1817 1.00000
6 -16.7477 1.00000
7 -16.1922 1.00000
8 -14.4085 1.00000
9 -12.9243 1.00000
10 -12.1392 1.00000
11 -11.8293 1.00000
12 -11.1471 1.00000
13 -11.1061 1.00000
14 -11.0354 1.00000
15 -10.5755 1.00000
16 -10.3643 1.00000
17 -10.1336 1.00000
18 -9.7847 1.00000
19 -8.8392 1.00000
20 -8.4384 1.00000
21 -7.7183 1.00000
22 -7.5381 1.00000
23 -7.4241 1.00000
24 -7.0932 1.00000
25 -6.8965 1.00000
26 -6.6099 1.00000
27 -6.3019 1.00000
28 -4.0948 1.00000
29 -1.8161 -0.00000
30 -1.2298 -0.00000
31 -0.5109 -0.00000
32 -0.2291 -0.00000
33 -0.0468 -0.00000
34 0.0002 -0.00000
35 0.0443 -0.00000
36 0.2027 -0.00000
37 0.2698 -0.00000
38 0.2896 -0.00000
39 0.3235 -0.00000
40 0.3503 -0.00000
41 0.3784 -0.00000
42 0.3944 -0.00000
43 0.4073 -0.00000
44 0.4711 -0.00000
45 0.5070 -0.00000
46 0.5530 -0.00000
47 0.5651 -0.00000
48 0.6000 -0.00000
49 0.6135 -0.00000
50 0.6350 -0.00000
51 0.6700 -0.00000
52 0.6949 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6227 1.00000
2 -25.0935 1.00000
3 -24.6055 1.00000
4 -18.9334 1.00000
5 -17.1513 1.00000
6 -16.6853 1.00000
7 -15.9596 1.00000
8 -14.1973 1.00000
9 -12.8788 1.00000
10 -12.0856 1.00000
11 -11.7790 1.00000
12 -11.1189 1.00000
13 -11.0651 1.00000
14 -10.9511 1.00000
15 -10.5626 1.00000
16 -10.3369 1.00000
17 -10.0501 1.00000
18 -9.7296 1.00000
19 -8.7537 1.00000
20 -8.2558 1.00000
21 -7.6491 1.00000
22 -7.3215 1.00000
23 -7.0651 1.00000
24 -6.8137 1.00000
25 -6.4062 1.00000
26 -6.2018 1.00000
27 -2.8041 -0.00000
28 -1.4691 -0.00000
29 -0.9302 -0.00000
30 -0.4248 -0.00000
31 -0.1789 -0.00000
32 -0.0053 -0.00000
33 0.0778 -0.00000
34 0.1203 -0.00000
35 0.2289 -0.00000
36 0.3030 -0.00000
37 0.3229 -0.00000
38 0.3902 -0.00000
39 0.4271 -0.00000
40 0.4704 -0.00000
41 0.4914 -0.00000
42 0.5057 -0.00000
43 0.5285 -0.00000
44 0.5327 -0.00000
45 0.5734 -0.00000
46 0.6248 -0.00000
47 0.6374 -0.00000
48 0.6563 -0.00000
49 0.6812 -0.00000
50 0.7070 -0.00000
51 0.7547 -0.00000
52 0.7716 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.703 27.497 0.004 -0.003 -0.002 0.007 -0.005 -0.004
27.497 38.379 0.005 -0.004 -0.003 0.009 -0.008 -0.006
0.004 0.005 4.358 0.003 0.002 8.131 0.005 0.004
-0.003 -0.004 0.003 4.365 0.002 0.005 8.144 0.003
-0.002 -0.003 0.002 0.002 4.357 0.004 0.003 8.130
0.007 0.009 8.131 0.005 0.004 15.181 0.010 0.007
-0.005 -0.008 0.005 8.144 0.003 0.010 15.205 0.006
-0.004 -0.006 0.004 0.003 8.130 0.007 0.006 15.179
pseudopotential strength for first ion, spin component: 2
19.672 27.455 -0.003 -0.001 -0.005 -0.006 -0.002 -0.009
27.455 38.321 -0.004 -0.002 -0.007 -0.008 -0.003 -0.012
-0.003 -0.004 4.344 0.002 -0.001 8.105 0.004 -0.001
-0.001 -0.002 0.002 4.349 0.001 0.004 8.115 0.001
-0.005 -0.007 -0.001 0.001 4.349 -0.001 0.001 8.115
-0.006 -0.008 8.105 0.004 -0.001 15.133 0.008 -0.003
-0.002 -0.003 0.004 8.115 0.001 0.008 15.151 0.003
-0.009 -0.012 -0.001 0.001 8.115 -0.003 0.003 15.151
total augmentation occupancy for first ion, spin component: 1
9.760 -5.076 -1.778 0.619 -0.669 0.664 -0.234 0.232
-5.076 2.965 1.185 -0.395 0.473 -0.397 0.136 -0.142
-1.778 1.185 4.687 -1.073 -0.706 -1.439 0.384 0.271
0.619 -0.395 -1.073 2.270 -0.890 0.384 -0.585 0.318
-0.669 0.473 -0.706 -0.890 6.343 0.272 0.317 -2.097
0.664 -0.397 -1.439 0.384 0.272 0.474 -0.139 -0.099
-0.234 0.136 0.384 -0.585 0.317 -0.139 0.164 -0.116
0.232 -0.142 0.271 0.318 -2.097 -0.099 -0.116 0.723
total augmentation occupancy for first ion, spin component: 2
0.348 -0.287 -0.042 0.013 -0.020 -0.015 0.005 -0.004
-0.287 0.294 0.115 -0.033 0.048 0.006 -0.002 0.001
-0.042 0.115 0.131 -0.020 0.030 -0.016 0.001 0.004
0.013 -0.033 -0.020 0.069 -0.007 0.001 -0.013 0.002
-0.020 0.048 0.030 -0.007 0.066 0.004 0.001 -0.025
-0.015 0.006 -0.016 0.001 0.004 0.005 -0.001 -0.002
0.005 -0.002 0.001 -0.013 0.001 -0.001 0.003 -0.001
-0.004 0.001 0.004 0.002 -0.025 -0.002 -0.001 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1357.46617 2618.52551 540.10799 65.42673 -654.24872 -564.42063
Hartree 1877.71552 3078.01342 1475.71410 86.21370 -517.25741 -451.51872
E(xc) -214.83541 -214.23993 -215.51454 -0.10077 -0.25016 -0.07913
Local -3798.27692 -6253.50272 -2595.51153 -149.77936 1167.49497 1012.15618
n-local -87.11561 -88.48097 -97.91984 0.39466 -3.35067 -3.82128
augment 13.45136 13.61389 15.95345 -0.29167 0.70636 0.93439
Kinetic 848.55626 842.56067 873.19702 -2.06232 6.40122 6.80323
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.0944842 -2.5659724 -3.0292023 -0.1990365 -0.5044207 0.0540428
in kB -0.2796446 -0.3425952 -0.4044433 -0.0265743 -0.0673476 0.0072155
external PRESSURE = -0.3422277 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.102E+02 -.240E+02 0.140E+02 0.111E+02 0.227E+02 -.128E+02 -.879E+00 0.127E+01 -.126E+01 0.469E-03 0.286E-02 -.622E-03
-.469E+01 -.834E+02 0.940E+02 0.407E+01 0.828E+02 -.928E+02 0.421E+00 0.624E+00 -.131E+01 0.924E-03 0.293E-02 0.100E-02
-.380E+02 -.201E+03 -.673E+01 0.387E+02 0.202E+03 0.662E+01 -.790E+00 -.101E+01 0.196E+00 -.867E-03 0.206E-02 -.238E-03
0.152E+03 0.150E+03 -.106E+03 -.158E+03 -.152E+03 0.109E+03 0.575E+01 0.203E+01 -.250E+01 -.796E-03 0.639E-03 -.377E-03
-.222E+03 -.615E+02 0.551E+02 0.226E+03 0.664E+02 -.569E+02 -.344E+01 -.497E+01 0.171E+01 0.104E-02 0.465E-02 -.127E-03
0.162E+03 -.166E+03 -.889E+01 -.165E+03 0.172E+03 0.887E+01 0.298E+01 -.612E+01 -.105E-01 -.996E-03 0.555E-02 -.112E-02
0.158E+02 -.852E+01 0.860E+02 -.175E+02 0.798E+01 -.908E+02 0.178E+01 0.570E+00 0.498E+01 -.162E-04 0.521E-03 -.189E-03
0.144E+02 -.697E+02 0.377E+02 -.168E+02 0.739E+02 -.411E+02 0.214E+01 -.415E+01 0.340E+01 -.126E-03 -.138E-03 0.337E-03
-.280E+02 -.490E+02 -.558E+02 0.300E+02 0.506E+02 0.608E+02 -.185E+01 -.171E+01 -.506E+01 -.112E-03 0.156E-03 -.398E-03
0.771E+01 0.776E+02 -.389E+02 -.683E+01 -.827E+02 0.411E+02 -.865E+00 0.512E+01 -.226E+01 -.234E-03 -.287E-03 0.164E-03
0.425E+02 -.130E+02 -.703E+02 -.444E+02 0.166E+02 0.744E+02 0.187E+01 -.354E+01 -.397E+01 -.370E-03 0.375E-03 0.271E-03
0.702E+02 0.350E+02 0.327E+02 -.743E+02 -.353E+02 -.368E+02 0.407E+01 0.330E+00 0.394E+01 -.385E-03 0.748E-04 -.121E-03
0.430E+01 0.289E-01 0.247E+00 -.430E+01 -.296E-01 -.248E+00 0.153E-02 0.710E-03 0.122E-03 0.278E-04 0.317E-04 0.665E-05
-.671E+02 0.610E+01 0.656E+02 0.703E+02 -.692E+01 -.702E+02 -.310E+01 0.900E+00 0.460E+01 0.165E-03 0.754E-03 -.246E-04
-.746E+02 -.298E+02 -.454E+02 0.780E+02 0.319E+02 0.495E+02 -.334E+01 -.218E+01 -.401E+01 0.221E-03 0.773E-03 0.398E-04
0.875E+02 -.121E+02 0.231E+01 -.931E+02 0.114E+02 -.254E+01 0.562E+01 0.744E+00 0.199E+00 -.195E-03 0.103E-02 -.129E-03
0.129E+02 -.545E+02 -.622E+02 -.117E+02 0.573E+02 0.671E+02 -.125E+01 -.272E+01 -.480E+01 -.211E-03 0.926E-03 -.331E-03
0.167E+02 -.590E+02 0.505E+02 -.150E+02 0.624E+02 -.549E+02 -.156E+01 -.331E+01 0.433E+01 -.162E-03 0.802E-03 0.635E-04
-.909E+02 0.227E+03 -.587E+02 0.121E+03 -.246E+03 0.570E+02 -.299E+02 0.181E+02 0.181E+01 0.184E-02 0.386E-02 -.287E-02
-.215E+03 0.244E+03 0.388E+01 0.227E+03 -.282E+03 0.175E+01 -.117E+02 0.373E+02 -.553E+01 0.886E-03 0.188E-02 0.144E-02
0.186E+03 0.271E+02 0.196E+02 -.199E+03 -.545E+02 -.166E+02 0.121E+02 0.276E+02 -.291E+01 0.456E-02 0.250E-02 -.108E-02
-----------------------------------------------------------------------------------------------
0.219E+02 -.650E+02 0.849E+01 0.000E+00 -.853E-13 0.000E+00 -.219E+02 0.649E+02 -.845E+01 0.566E-02 0.319E-01 -.430E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.25904 9.67440 10.23934 0.023575 -0.040290 -0.014932
7.21747 11.35885 9.28748 -0.197937 0.072835 -0.148327
7.20528 12.72967 9.70061 -0.056533 -0.210967 0.085699
4.69532 7.76131 11.47097 0.050025 -0.070861 0.024796
8.41689 10.46741 9.53727 0.168310 -0.032516 -0.168302
4.05332 11.46071 10.35637 0.079150 -0.050659 -0.037844
6.84253 11.22995 8.24944 0.046196 0.028862 0.218666
6.79195 13.50320 9.06218 -0.227813 0.124301 -0.040204
7.56770 13.04681 10.68094 0.143497 -0.070257 -0.039275
4.86398 6.76819 11.90941 0.020154 -0.032636 0.023834
4.34007 8.44977 12.24901 -0.034777 0.026413 0.104408
3.91351 7.69067 10.70538 -0.099361 -0.037501 -0.115767
24.63782 9.97832 9.70472 0.000900 0.000584 -0.001906
9.01918 10.29645 8.63121 0.071398 0.081616 -0.051120
9.05820 10.88878 10.32507 0.114091 -0.058909 0.087172
2.96539 11.31267 10.31631 -0.052711 -0.022586 -0.037244
4.30027 11.98332 11.29016 0.012569 0.083851 0.067301
4.35773 12.09218 9.51250 0.097891 0.043886 -0.145697
5.93119 8.19474 10.91650 0.033601 -0.111207 0.059262
7.86246 9.20604 9.94159 0.006691 0.046110 0.092289
4.66719 10.17751 10.33453 -0.198915 0.229931 0.037190
-----------------------------------------------------------------------------------
total drift: -0.026357 -0.010476 0.036336
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -110.9935610671 eV
energy without entropy= -110.9993589725 energy(sigma->0) = -110.99549370
d Force = 0.2960111E-02[ 0.241E-03, 0.568E-02] d Energy = 0.3005376E-02-0.453E-04
d Force = 0.1126233E+01[ 0.113E+01, 0.112E+01] d Ewald = 0.1126226E+01 0.703E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 1) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.6810736E-02 (-0.9000765E-01)
number of electron 53.9999956 magnetization 1.9999996
augmentation part 2.4288585 magnetization 0.0491161
free energy = -0.111000365692E+03 energy without entropy= -0.111006163597E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 2) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2060381E-02 (-0.2277784E-02)
number of electron 53.9999956 magnetization 1.9999996
augmentation part 2.4275523 magnetization 0.0490722
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0013
1.0013
free energy = -0.111002426073E+03 energy without entropy= -0.111008223978E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 3) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.1037055E-03 (-0.1342380E-03)
number of electron 53.9999955 magnetization 1.9999996
augmentation part 2.4277312 magnetization 0.0488949
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3014
0.8544 1.7484
free energy = -0.111002529779E+03 energy without entropy= -0.111008327684E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 4) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) : 0.1161882E-03 (-0.4120980E-04)
number of electron 53.9999956 magnetization 1.9999996
augmentation part 2.4278861 magnetization 0.0488217
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2604
2.0944 0.9658 0.7212
free energy = -0.111002413590E+03 energy without entropy= -0.111008211496E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3335115E-03 (-0.7962003E-05)
number of electron 53.9999956 magnetization 1.9999996
augmentation part 2.4278711 magnetization 0.0488588
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2327
2.2835 1.0019 1.0019 0.6434
free energy = -0.111002747102E+03 energy without entropy= -0.111008545007E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 6) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.1625020E-03 (-0.1858356E-05)
number of electron 53.9999956 magnetization 1.9999996
augmentation part 2.4278379 magnetization 0.0488833
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2239
2.4302 1.1873 1.1873 0.7053 0.6093
free energy = -0.111002909604E+03 energy without entropy= -0.111008707509E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 7) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.5515054E-04 (-0.4581421E-06)
number of electron 53.9999956 magnetization 1.9999996
augmentation part 2.4278503 magnetization 0.0488912
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1810
2.4423 1.2696 1.2696 0.7547 0.7547 0.5950
free energy = -0.111002964754E+03 energy without entropy= -0.111008762660E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 8) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.5257758E-04 (-0.1980069E-06)
number of electron 53.9999956 magnetization 1.9999996
augmentation part 2.4278534 magnetization 0.0488936
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2536
2.5259 1.6176 1.3980 0.9820 0.9820 0.6719 0.5974
free energy = -0.111003017332E+03 energy without entropy= -0.111008815237E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 9) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.7006660E-04 (-0.1778497E-06)
number of electron 53.9999956 magnetization 1.9999996
augmentation part 2.4278479 magnetization 0.0488959
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2315
2.6030 1.6267 1.6267 0.9391 0.9391 0.8452 0.6030 0.6689
free energy = -0.111003087399E+03 energy without entropy= -0.111008885304E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 10) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3459071E-04 (-0.8907822E-07)
number of electron 53.9999956 magnetization 1.9999996
augmentation part 2.4278501 magnetization 0.0488976
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2984
2.7731 2.1936 1.2794 1.2794 1.0662 1.0662 0.7625 0.6581 0.6067
free energy = -0.111003121989E+03 energy without entropy= -0.111008919895E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 11) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.4319402E-04 (-0.1260529E-06)
number of electron 53.9999956 magnetization 1.9999996
augmentation part 2.4278517 magnetization 0.0489011
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3841
3.3796 2.4899 1.5076 1.5076 1.0186 1.0186 0.8902 0.7675 0.6510 0.6100
free energy = -0.111003165183E+03 energy without entropy= -0.111008963089E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 12) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1625491E-04 (-0.8265364E-07)
number of electron 53.9999956 magnetization 1.9999996
augmentation part 2.4278490 magnetization 0.0489026
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4400
4.0982 2.5514 1.6263 1.6263 1.1247 1.1247 0.8858 0.8858 0.6145 0.6513
0.6513
free energy = -0.111003181438E+03 energy without entropy= -0.111008979344E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 13) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3411961E-05 (-0.4035687E-07)
number of electron 53.9999956 magnetization 1.9999996
augmentation part 2.4278490 magnetization 0.0489026
free energy = -0.111003184850E+03 energy without entropy= -0.111008982756E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.4269 2 -58.8270 3 -58.4853 4 -59.3109 5 -59.6787
6 -59.7428 7 -42.0525 8 -41.9251 9 -41.9528 10 -41.6304
11 -41.6323 12 -41.5935 13 -19.4028 14 -41.8978 15 -41.8485
16 -42.0432 17 -42.0503 18 -42.0306 19 -80.2748 20 -80.2596
21 -80.6884
E-fermi : -3.9150 XC(G=0): -0.2595 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6598 1.00000
2 -25.1378 1.00000
3 -24.6260 1.00000
4 -19.1729 1.00000
5 -17.1414 1.00000
6 -16.7323 1.00000
7 -16.1911 1.00000
8 -14.4206 1.00000
9 -12.9206 1.00000
10 -12.1258 1.00000
11 -11.8339 1.00000
12 -11.1364 1.00000
13 -11.1018 1.00000
14 -11.0278 1.00000
15 -10.5567 1.00000
16 -10.3553 1.00000
17 -10.1333 1.00000
18 -9.7753 1.00000
19 -8.8791 1.00000
20 -8.4422 1.00000
21 -7.7017 1.00000
22 -7.5368 1.00000
23 -7.4069 1.00000
24 -7.0966 1.00000
25 -6.8932 1.00000
26 -6.6172 1.00000
27 -6.3132 1.00000
28 -4.0834 1.00000
29 -1.8242 -0.00000
30 -1.2489 -0.00000
31 -0.4932 -0.00000
32 -0.2225 -0.00000
33 -0.0448 -0.00000
34 0.0068 -0.00000
35 0.0484 -0.00000
36 0.2051 -0.00000
37 0.2744 -0.00000
38 0.2780 -0.00000
39 0.3334 -0.00000
40 0.3557 -0.00000
41 0.3794 -0.00000
42 0.3983 -0.00000
43 0.4129 -0.00000
44 0.4735 -0.00000
45 0.5143 -0.00000
46 0.5472 -0.00000
47 0.5609 -0.00000
48 0.5993 -0.00000
49 0.6069 -0.00000
50 0.6428 -0.00000
51 0.6665 -0.00000
52 0.6864 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6072 1.00000
2 -25.0805 1.00000
3 -24.6003 1.00000
4 -18.9593 1.00000
5 -17.1094 1.00000
6 -16.6656 1.00000
7 -15.9710 1.00000
8 -14.2087 1.00000
9 -12.8734 1.00000
10 -12.0704 1.00000
11 -11.7830 1.00000
12 -11.1069 1.00000
13 -11.0447 1.00000
14 -10.9582 1.00000
15 -10.5413 1.00000
16 -10.3276 1.00000
17 -10.0533 1.00000
18 -9.7223 1.00000
19 -8.7959 1.00000
20 -8.2495 1.00000
21 -7.6320 1.00000
22 -7.3037 1.00000
23 -7.0648 1.00000
24 -6.8081 1.00000
25 -6.4135 1.00000
26 -6.2212 1.00000
27 -2.8103 -0.00000
28 -1.4730 -0.00000
29 -0.9400 -0.00000
30 -0.4107 -0.00000
31 -0.1729 -0.00000
32 0.0018 -0.00000
33 0.0757 -0.00000
34 0.1158 -0.00000
35 0.2261 -0.00000
36 0.3046 -0.00000
37 0.3303 -0.00000
38 0.4026 -0.00000
39 0.4194 -0.00000
40 0.4678 -0.00000
41 0.5027 -0.00000
42 0.5146 -0.00000
43 0.5323 -0.00000
44 0.5406 -0.00000
45 0.5765 -0.00000
46 0.6156 -0.00000
47 0.6518 -0.00000
48 0.6631 -0.00000
49 0.6645 -0.00000
50 0.7138 -0.00000
51 0.7550 -0.00000
52 0.7777 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.704 27.498 0.004 -0.003 -0.002 0.007 -0.005 -0.004
27.498 38.381 0.005 -0.004 -0.003 0.009 -0.008 -0.006
0.004 0.005 4.358 0.003 0.002 8.131 0.005 0.004
-0.003 -0.004 0.003 4.365 0.002 0.005 8.144 0.003
-0.002 -0.003 0.002 0.002 4.357 0.004 0.003 8.130
0.007 0.009 8.131 0.005 0.004 15.181 0.010 0.007
-0.005 -0.008 0.005 8.144 0.003 0.010 15.205 0.006
-0.004 -0.006 0.004 0.003 8.130 0.007 0.006 15.178
pseudopotential strength for first ion, spin component: 2
19.672 27.455 -0.003 -0.001 -0.005 -0.006 -0.002 -0.009
27.455 38.321 -0.004 -0.002 -0.006 -0.008 -0.003 -0.012
-0.003 -0.004 4.344 0.002 -0.001 8.105 0.004 -0.001
-0.001 -0.002 0.002 4.349 0.001 0.004 8.114 0.001
-0.005 -0.006 -0.001 0.001 4.349 -0.001 0.001 8.114
-0.006 -0.008 8.105 0.004 -0.001 15.132 0.008 -0.002
-0.002 -0.003 0.004 8.114 0.001 0.008 15.149 0.003
-0.009 -0.012 -0.001 0.001 8.114 -0.002 0.003 15.149
total augmentation occupancy for first ion, spin component: 1
9.680 -5.031 -1.781 0.610 -0.570 0.664 -0.230 0.193
-5.031 2.943 1.187 -0.391 0.413 -0.397 0.134 -0.119
-1.781 1.187 4.654 -1.066 -0.699 -1.426 0.381 0.268
0.610 -0.391 -1.066 2.256 -0.887 0.381 -0.580 0.317
-0.570 0.413 -0.699 -0.887 6.284 0.269 0.316 -2.075
0.664 -0.397 -1.426 0.381 0.269 0.469 -0.138 -0.098
-0.230 0.134 0.381 -0.580 0.316 -0.138 0.163 -0.115
0.193 -0.119 0.268 0.317 -2.075 -0.098 -0.115 0.715
total augmentation occupancy for first ion, spin component: 2
0.357 -0.295 -0.044 0.014 -0.019 -0.015 0.005 -0.005
-0.295 0.303 0.118 -0.035 0.047 0.006 -0.003 0.001
-0.044 0.118 0.132 -0.021 0.030 -0.016 0.001 0.004
0.014 -0.035 -0.021 0.071 -0.007 0.001 -0.014 0.002
-0.019 0.047 0.030 -0.007 0.066 0.004 0.001 -0.025
-0.015 0.006 -0.016 0.001 0.004 0.005 -0.001 -0.002
0.005 -0.003 0.001 -0.014 0.001 -0.001 0.003 -0.001
-0.005 0.001 0.004 0.002 -0.025 -0.002 -0.001 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1356.02786 2615.62192 540.26960 64.63776 -653.84420 -563.23373
Hartree 1876.97620 3075.60966 1474.80011 85.48945 -517.60053 -450.52834
E(xc) -214.76468 -214.18144 -215.45447 -0.10283 -0.25064 -0.07764
Local -3796.33209 -6248.19348 -2594.61550 -148.26813 1167.55870 1009.91027
n-local -87.10511 -88.43263 -97.78368 0.43554 -3.35615 -3.80161
augment 13.44932 13.60205 15.93810 -0.28639 0.71177 0.93713
Kinetic 848.14525 842.37169 872.77307 -2.10535 6.52384 6.76848
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6591019 -2.6581013 -3.1286175 -0.1999540 -0.2572119 -0.0254370
in kB -0.3550294 -0.3548958 -0.4177167 -0.0266968 -0.0343416 -0.0033962
external PRESSURE = -0.3758806 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.870E+01 -.236E+02 0.141E+02 0.978E+01 0.223E+02 -.129E+02 -.125E+01 0.127E+01 -.115E+01 0.233E-03 -.491E-04 -.501E-04
-.479E+01 -.817E+02 0.942E+02 0.429E+01 0.810E+02 -.929E+02 0.601E+00 0.467E+00 -.120E+01 0.268E-03 -.280E-03 -.820E-04
-.380E+02 -.202E+03 -.696E+01 0.387E+02 0.203E+03 0.679E+01 -.846E+00 -.964E+00 0.135E+00 0.268E-03 0.229E-03 -.820E-04
0.152E+03 0.149E+03 -.106E+03 -.158E+03 -.151E+03 0.109E+03 0.569E+01 0.203E+01 -.252E+01 0.148E-03 0.130E-03 -.110E-03
-.221E+03 -.611E+02 0.546E+02 0.225E+03 0.661E+02 -.563E+02 -.346E+01 -.498E+01 0.176E+01 0.248E-03 -.336E-03 0.742E-04
0.162E+03 -.167E+03 -.867E+01 -.165E+03 0.173E+03 0.862E+01 0.293E+01 -.608E+01 0.138E-01 0.225E-03 -.849E-04 -.102E-04
0.156E+02 -.808E+01 0.864E+02 -.174E+02 0.749E+01 -.914E+02 0.178E+01 0.632E+00 0.508E+01 0.453E-04 -.281E-04 -.996E-04
0.148E+02 -.697E+02 0.373E+02 -.172E+02 0.739E+02 -.406E+02 0.217E+01 -.413E+01 0.334E+01 0.646E-04 0.700E-04 -.708E-04
-.286E+02 -.490E+02 -.558E+02 0.307E+02 0.507E+02 0.609E+02 -.192E+01 -.171E+01 -.509E+01 0.103E-03 0.509E-04 0.678E-04
0.780E+01 0.775E+02 -.387E+02 -.692E+01 -.826E+02 0.410E+02 -.848E+00 0.512E+01 -.225E+01 0.391E-04 0.319E-04 -.330E-04
0.425E+02 -.128E+02 -.700E+02 -.443E+02 0.163E+02 0.740E+02 0.187E+01 -.349E+01 -.393E+01 0.710E-04 0.338E-06 -.687E-04
0.699E+02 0.349E+02 0.326E+02 -.739E+02 -.353E+02 -.365E+02 0.402E+01 0.336E+00 0.389E+01 0.864E-04 0.256E-04 0.233E-05
0.430E+01 0.293E-01 0.247E+00 -.430E+01 -.299E-01 -.248E+00 0.145E-02 0.707E-03 0.120E-03 -.329E-04 0.623E-06 -.441E-06
-.669E+02 0.565E+01 0.659E+02 0.701E+02 -.650E+01 -.707E+02 -.311E+01 0.848E+00 0.469E+01 0.106E-03 -.443E-04 -.557E-04
-.745E+02 -.293E+02 -.452E+02 0.779E+02 0.314E+02 0.492E+02 -.333E+01 -.211E+01 -.398E+01 0.105E-03 -.231E-04 0.196E-04
0.874E+02 -.123E+02 0.235E+01 -.929E+02 0.115E+02 -.259E+01 0.558E+01 0.725E+00 0.197E+00 0.169E-03 -.953E-05 -.701E-05
0.131E+02 -.546E+02 -.621E+02 -.119E+02 0.574E+02 0.668E+02 -.122E+01 -.272E+01 -.476E+01 0.527E-04 -.700E-04 -.933E-04
0.167E+02 -.589E+02 0.505E+02 -.151E+02 0.622E+02 -.549E+02 -.156E+01 -.328E+01 0.431E+01 0.359E-04 -.656E-04 0.504E-04
-.903E+02 0.227E+03 -.584E+02 0.120E+03 -.245E+03 0.566E+02 -.299E+02 0.181E+02 0.185E+01 0.202E-03 0.202E-03 -.169E-03
-.216E+03 0.243E+03 0.345E+01 0.228E+03 -.280E+03 0.223E+01 -.119E+02 0.372E+02 -.568E+01 0.502E-03 -.998E-04 -.157E-03
0.185E+03 0.288E+02 0.185E+02 -.197E+03 -.566E+02 -.155E+02 0.119E+02 0.278E+02 -.296E+01 0.323E-03 0.652E-04 0.112E-04
-----------------------------------------------------------------------------------------------
0.228E+02 -.651E+02 0.829E+01 -.568E-13 -.142E-13 -.284E-13 -.228E+02 0.651E+02 -.825E+01 0.326E-02 -.284E-03 -.864E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.26190 9.67381 10.23820 -0.168709 -0.044308 0.033676
7.21219 11.36238 9.28454 0.098063 -0.194525 0.048057
7.20336 12.72569 9.70106 -0.153304 -0.009898 -0.034552
4.69639 7.75990 11.47244 -0.090370 -0.045159 0.004640
8.42084 10.46974 9.53628 -0.029577 0.002551 0.022477
4.05491 11.46187 10.35473 -0.015417 0.109727 -0.033347
6.84637 11.22564 8.25127 -0.038223 0.045948 0.049126
6.78071 13.50216 9.06794 -0.190633 0.071918 0.016364
7.57484 13.03973 10.67572 0.168507 -0.042623 0.044954
4.86311 6.76528 11.91015 0.029535 -0.008170 0.016690
4.33561 8.44816 12.25385 0.027767 -0.036493 0.007802
3.91100 7.68733 10.70407 0.003834 -0.018448 -0.020380
24.63787 9.97836 9.70461 0.000872 0.000548 -0.002001
9.01525 10.30857 8.62794 0.133412 0.006565 -0.127540
9.06816 10.88448 10.32762 0.017638 -0.061650 -0.009900
2.96428 11.31631 10.31428 0.007369 -0.007464 -0.045129
4.29817 11.98879 11.28973 0.010152 0.058890 0.011668
4.36113 12.09290 9.50814 0.072185 0.016540 -0.088984
5.93252 8.19245 10.91697 -0.006607 -0.043306 0.056421
7.86372 9.20505 9.94534 0.115221 0.167924 0.002432
4.66420 10.18238 10.33610 0.008285 0.031434 0.047528
-----------------------------------------------------------------------------------
total drift: -0.025800 -0.009686 0.038310
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.0031848502 eV
energy without entropy= -111.0089827555 energy(sigma->0) = -111.00511749
d Force = 0.9644916E-02[ 0.341E-02, 0.159E-01] d Energy = 0.9623783E-02 0.211E-04
d Force = 0.4180345E+01[ 0.417E+01, 0.419E+01] d Ewald = 0.4180294E+01 0.510E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.009624 1 .order -0.009645 -0.015883 -0.003406
(g-gl).g = 0.281E-01 g.g = 0.287E-01 gl.gl = 0.491E-01
g(Force) = 0.287E-01 g(Stress)= 0.000E+00 ortho = 0.812E-03
gamma = 0.57189
trial = 0.54408
opt step = 0.69262 (harmonic = 0.69262) maximal distance =0.01542652
next E = -111.003671 (d E = -0.01011)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 1) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.8101894E-04 (-0.6701413E-02)
number of electron 53.9999956 magnetization 1.9999996
augmentation part 2.4275755 magnetization 0.0488936
free energy = -0.111003262457E+03 energy without entropy= -0.111009060363E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 2) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2802441E-03 (-0.1695669E-03)
number of electron 53.9999956 magnetization 1.9999996
augmentation part 2.4272054 magnetization 0.0488826
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9995
0.9995
free energy = -0.111003542701E+03 energy without entropy= -0.111009340607E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 3) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3261595E-04 (-0.9985001E-05)
number of electron 53.9999956 magnetization 1.9999996
augmentation part 2.4272652 magnetization 0.0488355
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2985
0.8555 1.7415
free energy = -0.111003575317E+03 energy without entropy= -0.111009373223E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.2983916E-04 (-0.3089496E-05)
number of electron 53.9999956 magnetization 1.9999996
augmentation part 2.4273113 magnetization 0.0488161
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2593
2.0885 0.9684 0.7211
free energy = -0.111003545478E+03 energy without entropy= -0.111009343383E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 5) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.4359014E-04 (-0.5559963E-06)
number of electron 53.9999956 magnetization 1.9999996
augmentation part 2.4273068 magnetization 0.0488262
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2381
2.2777 1.0151 1.0151 0.6444
free energy = -0.111003589068E+03 energy without entropy= -0.111009386974E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 6) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.2236403E-04 (-0.1841534E-06)
number of electron 53.9999956 magnetization 1.9999996
augmentation part 2.4272962 magnetization 0.0488329
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2288
2.4310 1.1930 1.1930 0.7140 0.6132
free energy = -0.111003611432E+03 energy without entropy= -0.111009409338E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 7) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.7275457E-05 (-0.4675981E-07)
number of electron 53.9999956 magnetization 1.9999996
augmentation part 2.4272962 magnetization 0.0488329
free energy = -0.111003618708E+03 energy without entropy= -0.111009416613E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.4299 2 -58.8293 3 -58.4857 4 -59.3138 5 -59.6846
6 -59.7395 7 -42.0714 8 -41.9191 9 -41.9615 10 -41.6284
11 -41.6231 12 -41.5819 13 -19.0453 14 -41.9135 15 -41.8461
16 -42.0320 17 -42.0392 18 -42.0200 19 -80.2763 20 -80.2635
21 -80.6838
E-fermi : -3.9118 XC(G=0): -0.2536 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6565 1.00000
2 -25.1349 1.00000
3 -24.6249 1.00000
4 -19.1799 1.00000
5 -17.1310 1.00000
6 -16.7284 1.00000
7 -16.1907 1.00000
8 -14.4237 1.00000
9 -12.9198 1.00000
10 -12.1221 1.00000
11 -11.8353 1.00000
12 -11.1340 1.00000
13 -11.1017 1.00000
14 -11.0248 1.00000
15 -10.5524 1.00000
16 -10.3531 1.00000
17 -10.1329 1.00000
18 -9.7729 1.00000
19 -8.8900 1.00000
20 -8.4427 1.00000
21 -7.6978 1.00000
22 -7.5365 1.00000
23 -7.4022 1.00000
24 -7.0979 1.00000
25 -6.8921 1.00000
26 -6.6191 1.00000
27 -6.3162 1.00000
28 -4.0802 1.00000
29 -1.8265 -0.00000
30 -1.2536 -0.00000
31 -0.4936 -0.00000
32 -0.2178 -0.00000
33 -0.0383 -0.00000
34 0.0088 -0.00000
35 0.0479 -0.00000
36 0.2032 -0.00000
37 0.2775 -0.00000
38 0.2827 -0.00000
39 0.3375 -0.00000
40 0.3563 -0.00000
41 0.3856 -0.00000
42 0.4010 -0.00000
43 0.4112 -0.00000
44 0.4771 -0.00000
45 0.5127 -0.00000
46 0.5490 -0.00000
47 0.5651 -0.00000
48 0.5951 -0.00000
49 0.6270 -0.00000
50 0.6509 -0.00000
51 0.6690 -0.00000
52 0.6916 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6034 1.00000
2 -25.0773 1.00000
3 -24.5991 1.00000
4 -18.9662 1.00000
5 -17.0986 1.00000
6 -16.6606 1.00000
7 -15.9737 1.00000
8 -14.2116 1.00000
9 -12.8722 1.00000
10 -12.0662 1.00000
11 -11.7841 1.00000
12 -11.1041 1.00000
13 -11.0400 1.00000
14 -10.9596 1.00000
15 -10.5362 1.00000
16 -10.3254 1.00000
17 -10.0540 1.00000
18 -9.7204 1.00000
19 -8.8073 1.00000
20 -8.2475 1.00000
21 -7.6280 1.00000
22 -7.2987 1.00000
23 -7.0650 1.00000
24 -6.8064 1.00000
25 -6.4154 1.00000
26 -6.2263 1.00000
27 -2.8118 -0.00000
28 -1.4738 -0.00000
29 -0.9431 -0.00000
30 -0.4033 -0.00000
31 -0.1737 -0.00000
32 0.0055 -0.00000
33 0.0912 -0.00000
34 0.1163 -0.00000
35 0.2441 -0.00000
36 0.3100 -0.00000
37 0.3291 -0.00000
38 0.4034 -0.00000
39 0.4249 -0.00000
40 0.4738 -0.00000
41 0.5050 -0.00000
42 0.5188 -0.00000
43 0.5359 -0.00000
44 0.5417 -0.00000
45 0.5851 -0.00000
46 0.6304 -0.00000
47 0.6525 -0.00000
48 0.6649 -0.00000
49 0.6973 -0.00000
50 0.7236 -0.00000
51 0.7586 -0.00000
52 0.7834 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.704 27.498 0.004 -0.003 -0.002 0.007 -0.005 -0.004
27.498 38.381 0.005 -0.004 -0.003 0.009 -0.008 -0.006
0.004 0.005 4.358 0.003 0.002 8.131 0.005 0.004
-0.003 -0.004 0.003 4.365 0.002 0.005 8.144 0.003
-0.002 -0.003 0.002 0.002 4.357 0.004 0.003 8.130
0.007 0.009 8.131 0.005 0.004 15.181 0.010 0.007
-0.005 -0.008 0.005 8.144 0.003 0.010 15.205 0.006
-0.004 -0.006 0.004 0.003 8.130 0.007 0.006 15.178
pseudopotential strength for first ion, spin component: 2
19.672 27.455 -0.003 -0.001 -0.005 -0.006 -0.002 -0.009
27.455 38.321 -0.004 -0.002 -0.006 -0.008 -0.003 -0.012
-0.003 -0.004 4.344 0.002 -0.001 8.105 0.004 -0.001
-0.001 -0.002 0.002 4.349 0.001 0.004 8.114 0.001
-0.005 -0.006 -0.001 0.001 4.349 -0.001 0.001 8.114
-0.006 -0.008 8.105 0.004 -0.001 15.132 0.008 -0.002
-0.002 -0.003 0.004 8.114 0.001 0.008 15.149 0.003
-0.009 -0.012 -0.001 0.001 8.114 -0.002 0.003 15.149
total augmentation occupancy for first ion, spin component: 1
9.659 -5.019 -1.782 0.608 -0.543 0.664 -0.229 0.183
-5.019 2.938 1.188 -0.390 0.396 -0.397 0.133 -0.113
-1.782 1.188 4.645 -1.064 -0.697 -1.423 0.380 0.267
0.608 -0.390 -1.064 2.252 -0.886 0.380 -0.579 0.317
-0.543 0.396 -0.697 -0.886 6.268 0.268 0.316 -2.069
0.664 -0.397 -1.423 0.380 0.268 0.468 -0.138 -0.098
-0.229 0.133 0.380 -0.579 0.316 -0.138 0.162 -0.115
0.183 -0.113 0.267 0.317 -2.069 -0.098 -0.115 0.713
total augmentation occupancy for first ion, spin component: 2
0.360 -0.298 -0.044 0.014 -0.019 -0.015 0.005 -0.005
-0.298 0.306 0.119 -0.035 0.047 0.006 -0.003 0.001
-0.044 0.119 0.133 -0.021 0.029 -0.016 0.001 0.004
0.014 -0.035 -0.021 0.072 -0.007 0.001 -0.014 0.002
-0.019 0.047 0.029 -0.007 0.066 0.004 0.001 -0.025
-0.015 0.006 -0.016 0.001 0.004 0.005 -0.001 -0.002
0.005 -0.003 0.001 -0.014 0.001 -0.001 0.003 -0.001
-0.005 0.001 0.004 0.002 -0.025 -0.002 -0.001 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1355.63804 2614.83269 540.31060 64.42413 -653.73341 -562.90905
Hartree 1876.77859 3074.95156 1474.55317 85.29070 -517.69393 -450.25900
E(xc) -214.74534 -214.16544 -215.43805 -0.10341 -0.25076 -0.07722
Local -3795.80696 -6246.74239 -2594.37134 -147.85615 1167.57567 1009.29773
n-local -87.10090 -88.41825 -97.74412 0.44865 -3.35835 -3.79629
augment 13.44872 13.59881 15.93390 -0.28499 0.71330 0.93788
Kinetic 848.03445 842.32114 872.66018 -2.11743 6.55760 6.75945
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8092464 -2.6777185 -3.1515143 -0.1984965 -0.1898809 -0.0464987
in kB -0.3750759 -0.3575150 -0.4207737 -0.0265022 -0.0253519 -0.0062083
external PRESSURE = -0.3844549 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.829E+01 -.235E+02 0.141E+02 0.943E+01 0.222E+02 -.130E+02 -.136E+01 0.127E+01 -.112E+01 0.134E-02 0.191E-03 -.628E-03
-.482E+01 -.812E+02 0.942E+02 0.434E+01 0.805E+02 -.930E+02 0.650E+00 0.424E+00 -.116E+01 0.124E-02 0.260E-03 -.112E-02
-.380E+02 -.202E+03 -.702E+01 0.387E+02 0.203E+03 0.684E+01 -.862E+00 -.950E+00 0.119E+00 0.126E-02 -.717E-03 -.170E-03
0.152E+03 0.149E+03 -.106E+03 -.158E+03 -.151E+03 0.109E+03 0.567E+01 0.203E+01 -.253E+01 0.101E-02 -.645E-03 -.141E-03
-.221E+03 -.610E+02 0.545E+02 0.224E+03 0.660E+02 -.562E+02 -.347E+01 -.498E+01 0.177E+01 0.198E-02 0.472E-03 -.103E-02
0.162E+03 -.168E+03 -.860E+01 -.165E+03 0.174E+03 0.855E+01 0.291E+01 -.607E+01 0.205E-01 0.199E-02 -.105E-02 -.735E-03
0.155E+02 -.796E+01 0.865E+02 -.174E+02 0.736E+01 -.916E+02 0.178E+01 0.649E+00 0.511E+01 0.388E-03 -.353E-04 -.140E-03
0.149E+02 -.697E+02 0.372E+02 -.173E+02 0.739E+02 -.405E+02 0.217E+01 -.412E+01 0.333E+01 0.269E-03 -.867E-04 -.119E-03
-.287E+02 -.490E+02 -.558E+02 0.308E+02 0.507E+02 0.610E+02 -.194E+01 -.171E+01 -.509E+01 0.368E-03 -.111E-03 -.759E-04
0.782E+01 0.775E+02 -.387E+02 -.695E+01 -.826E+02 0.410E+02 -.844E+00 0.512E+01 -.224E+01 0.162E-03 -.947E-04 -.255E-04
0.425E+02 -.128E+02 -.700E+02 -.443E+02 0.162E+02 0.739E+02 0.188E+01 -.347E+01 -.392E+01 0.175E-03 -.109E-03 0.550E-04
0.698E+02 0.349E+02 0.326E+02 -.738E+02 -.352E+02 -.364E+02 0.401E+01 0.337E+00 0.388E+01 0.147E-03 -.153E-03 -.911E-04
0.430E+01 0.294E-01 0.247E+00 -.430E+01 -.300E-01 -.248E+00 0.142E-02 0.704E-03 0.112E-03 -.679E-04 -.411E-05 -.454E-05
-.668E+02 0.553E+01 0.660E+02 0.701E+02 -.638E+01 -.709E+02 -.311E+01 0.833E+00 0.471E+01 0.156E-03 0.119E-03 -.358E-04
-.745E+02 -.292E+02 -.452E+02 0.778E+02 0.312E+02 0.491E+02 -.333E+01 -.209E+01 -.397E+01 0.270E-03 0.767E-04 -.178E-03
0.873E+02 -.123E+02 0.236E+01 -.929E+02 0.116E+02 -.261E+01 0.557E+01 0.720E+00 0.196E+00 0.178E-03 -.118E-03 -.106E-03
0.131E+02 -.546E+02 -.620E+02 -.119E+02 0.574E+02 0.668E+02 -.121E+01 -.272E+01 -.475E+01 0.395E-03 -.219E-04 -.505E-04
0.167E+02 -.588E+02 0.505E+02 -.151E+02 0.621E+02 -.549E+02 -.156E+01 -.327E+01 0.430E+01 0.458E-03 -.571E-04 -.182E-03
-.902E+02 0.227E+03 -.583E+02 0.120E+03 -.245E+03 0.564E+02 -.299E+02 0.181E+02 0.186E+01 0.208E-02 -.808E-03 -.569E-03
-.216E+03 0.243E+03 0.334E+01 0.228E+03 -.279E+03 0.236E+01 -.119E+02 0.371E+02 -.572E+01 0.152E-02 0.359E-03 0.286E-03
0.185E+03 0.292E+02 0.182E+02 -.197E+03 -.572E+02 -.152E+02 0.118E+02 0.279E+02 -.298E+01 0.106E-02 0.137E-02 -.642E-03
-----------------------------------------------------------------------------------------------
0.230E+02 -.652E+02 0.823E+01 0.568E-13 0.142E-12 0.462E-13 -.231E+02 0.652E+02 -.819E+01 0.164E-01 -.117E-02 -.571E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.26269 9.67365 10.23788 -0.220213 -0.044736 0.046320
7.21075 11.36334 9.28373 0.178189 -0.266689 0.102354
7.20284 12.72460 9.70118 -0.179868 0.046317 -0.066282
4.69668 7.75951 11.47284 -0.127992 -0.038254 -0.001641
8.42192 10.47038 9.53601 -0.081899 0.012237 0.075044
4.05534 11.46219 10.35428 -0.041946 0.153392 -0.032233
6.84742 11.22446 8.25177 -0.061437 0.050066 0.001932
6.77764 13.50187 9.06951 -0.179986 0.057441 0.031797
7.57679 13.03780 10.67429 0.175429 -0.035169 0.067623
4.86287 6.76448 11.91035 0.032024 -0.001457 0.014755
4.33439 8.44772 12.25518 0.044840 -0.053464 -0.018381
3.91032 7.68641 10.70371 0.031565 -0.013327 0.005212
24.63788 9.97836 9.70458 0.000836 0.000484 -0.002026
9.01417 10.31188 8.62705 0.150198 -0.013763 -0.148466
9.07088 10.88330 10.32831 -0.008649 -0.062398 -0.036288
2.96397 11.31730 10.31373 0.023569 -0.003456 -0.047247
4.29759 11.99029 11.28962 0.009555 0.051972 -0.003457
4.36206 12.09310 9.50695 0.065161 0.009183 -0.073680
5.93288 8.19183 10.91710 -0.017538 -0.025567 0.055901
7.86406 9.20478 9.94637 0.144749 0.200383 -0.021699
4.66338 10.18371 10.33653 0.063413 -0.023195 0.050463
-----------------------------------------------------------------------------------
total drift: -0.025196 -0.008443 0.038471
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.0036187076 eV
energy without entropy= -111.0094166130 energy(sigma->0) = -111.00555134
d Force = 0.4675003E-03[ 0.503E-05, 0.930E-03] d Energy = 0.4338575E-03 0.336E-04
d Force = 0.1138077E+01[ 0.114E+01, 0.114E+01] d Ewald = 0.1138076E+01 0.101E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.6524993E-02 (-0.9338381E-01)
number of electron 53.9999954 magnetization 1.9999996
augmentation part 2.4266376 magnetization 0.0489861
free energy = -0.111010136425E+03 energy without entropy= -0.111015934331E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2080560E-02 (-0.1894871E-02)
number of electron 53.9999954 magnetization 1.9999996
augmentation part 2.4247501 magnetization 0.0489984
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9184
0.9184
free energy = -0.111012216985E+03 energy without entropy= -0.111018014891E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.6726001E-03 (-0.8603268E-04)
number of electron 53.9999954 magnetization 1.9999996
augmentation part 2.4252314 magnetization 0.0490060
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2636
0.8075 1.7197
free energy = -0.111012889585E+03 energy without entropy= -0.111018687491E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1306709E-03 (-0.4298992E-04)
number of electron 53.9999954 magnetization 1.9999996
augmentation part 2.4258846 magnetization 0.0489521
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2413
2.1879 0.8918 0.6442
free energy = -0.111012758915E+03 energy without entropy= -0.111018556820E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.5311253E-03 (-0.7374554E-05)
number of electron 53.9999954 magnetization 1.9999996
augmentation part 2.4257155 magnetization 0.0489496
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1674
2.2895 0.8839 0.8839 0.6121
free energy = -0.111013290040E+03 energy without entropy= -0.111019087945E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 6) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1549495E-04 (-0.2405966E-05)
number of electron 53.9999954 magnetization 1.9999996
augmentation part 2.4254541 magnetization 0.0489530
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1641
2.3726 1.0805 1.0805 0.6831 0.6036
free energy = -0.111013305535E+03 energy without entropy= -0.111019103440E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 7) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3000359E-04 (-0.2936226E-06)
number of electron 53.9999954 magnetization 1.9999996
augmentation part 2.4254841 magnetization 0.0489531
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1995
2.3884 1.2427 1.2427 0.9865 0.7405 0.5961
free energy = -0.111013335538E+03 energy without entropy= -0.111019133444E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 8) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2044303E-04 (-0.2571371E-06)
number of electron 53.9999954 magnetization 1.9999996
augmentation part 2.4255195 magnetization 0.0489479
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2162
2.5146 1.7479 1.1618 0.9041 0.9041 0.6067 0.6740
free energy = -0.111013355981E+03 energy without entropy= -0.111019153887E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 9) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1657631E-04 (-0.5987014E-07)
number of electron 53.9999954 magnetization 1.9999996
augmentation part 2.4255161 magnetization 0.0489461
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2001
2.5398 1.6675 1.3381 0.9478 0.9478 0.8823 0.6101 0.6675
free energy = -0.111013372558E+03 energy without entropy= -0.111019170463E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 10) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1176871E-04 (-0.3528381E-07)
number of electron 53.9999954 magnetization 1.9999996
augmentation part 2.4255083 magnetization 0.0489450
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2187
2.5661 1.9910 1.2306 1.2306 0.9489 0.9489 0.7785 0.6136 0.6597
free energy = -0.111013384326E+03 energy without entropy= -0.111019182232E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 11) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1277917E-04 (-0.2135756E-07)
number of electron 53.9999954 magnetization 1.9999996
augmentation part 2.4255050 magnetization 0.0489438
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2940
2.7328 2.3609 1.4965 1.4965 0.9718 0.9718 0.9195 0.7260 0.6198 0.6439
free energy = -0.111013397106E+03 energy without entropy= -0.111019195011E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 12) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1404973E-04 (-0.3247278E-07)
number of electron 53.9999954 magnetization 1.9999996
augmentation part 2.4255036 magnetization 0.0489421
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3668
3.6508 2.4972 1.8353 0.9999 0.9999 1.2115 1.0565 0.8635 0.6293 0.6293
0.6618
free energy = -0.111013411155E+03 energy without entropy= -0.111019209061E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 13) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.6098422E-05 (-0.1735682E-07)
number of electron 53.9999954 magnetization 1.9999996
augmentation part 2.4255036 magnetization 0.0489421
free energy = -0.111013417254E+03 energy without entropy= -0.111019215159E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.4369 2 -58.8198 3 -58.4847 4 -59.3309 5 -59.6791
6 -59.7519 7 -42.0842 8 -41.9180 9 -41.9207 10 -41.6352
11 -41.6265 12 -41.5932 13 -20.4011 14 -41.8607 15 -41.8257
16 -42.0311 17 -42.0332 18 -42.0175 19 -80.2896 20 -80.2466
21 -80.6905
E-fermi : -3.9008 XC(G=0): -0.2556 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6491 1.00000
2 -25.1293 1.00000
3 -24.6255 1.00000
4 -19.1677 1.00000
5 -17.1301 1.00000
6 -16.7219 1.00000
7 -16.1765 1.00000
8 -14.4164 1.00000
9 -12.9135 1.00000
10 -12.1094 1.00000
11 -11.8255 1.00000
12 -11.1351 1.00000
13 -11.0922 1.00000
14 -11.0204 1.00000
15 -10.5549 1.00000
16 -10.3625 1.00000
17 -10.1300 1.00000
18 -9.7682 1.00000
19 -8.8702 1.00000
20 -8.4378 1.00000
21 -7.6992 1.00000
22 -7.5370 1.00000
23 -7.3907 1.00000
24 -7.1080 1.00000
25 -6.8944 1.00000
26 -6.6210 1.00000
27 -6.3166 1.00000
28 -4.0692 1.00000
29 -1.8172 -0.00000
30 -1.2758 -0.00000
31 -0.5015 -0.00000
32 -0.2281 -0.00000
33 -0.0498 -0.00000
34 0.0132 -0.00000
35 0.0448 -0.00000
36 0.2140 -0.00000
37 0.2737 -0.00000
38 0.2912 -0.00000
39 0.3336 -0.00000
40 0.3610 -0.00000
41 0.3771 -0.00000
42 0.3877 -0.00000
43 0.4066 -0.00000
44 0.4621 -0.00000
45 0.5109 -0.00000
46 0.5423 -0.00000
47 0.5609 -0.00000
48 0.5982 -0.00000
49 0.6140 -0.00000
50 0.6514 -0.00000
51 0.6706 -0.00000
52 0.6927 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5954 1.00000
2 -25.0713 1.00000
3 -24.5996 1.00000
4 -18.9554 1.00000
5 -17.0977 1.00000
6 -16.6590 1.00000
7 -15.9547 1.00000
8 -14.2039 1.00000
9 -12.8659 1.00000
10 -12.0536 1.00000
11 -11.7737 1.00000
12 -11.1056 1.00000
13 -11.0366 1.00000
14 -10.9493 1.00000
15 -10.5390 1.00000
16 -10.3346 1.00000
17 -10.0528 1.00000
18 -9.7145 1.00000
19 -8.7856 1.00000
20 -8.2448 1.00000
21 -7.6297 1.00000
22 -7.2861 1.00000
23 -7.0712 1.00000
24 -6.8166 1.00000
25 -6.4154 1.00000
26 -6.2217 1.00000
27 -2.8029 -0.00000
28 -1.4684 -0.00000
29 -0.9592 -0.00000
30 -0.4200 -0.00000
31 -0.1786 -0.00000
32 0.0050 -0.00000
33 0.0849 -0.00000
34 0.1180 -0.00000
35 0.2345 -0.00000
36 0.3077 -0.00000
37 0.3445 -0.00000
38 0.4009 -0.00000
39 0.4251 -0.00000
40 0.4738 -0.00000
41 0.5065 -0.00000
42 0.5155 -0.00000
43 0.5379 -0.00000
44 0.5401 -0.00000
45 0.5920 -0.00000
46 0.6171 -0.00000
47 0.6607 -0.00000
48 0.6697 -0.00000
49 0.6785 -0.00000
50 0.7270 -0.00000
51 0.7494 -0.00000
52 0.7796 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.704 27.499 0.003 -0.003 -0.002 0.006 -0.005 -0.004
27.499 38.382 0.005 -0.004 -0.003 0.009 -0.007 -0.006
0.003 0.005 4.358 0.003 0.002 8.131 0.005 0.004
-0.003 -0.004 0.003 4.365 0.002 0.005 8.144 0.004
-0.002 -0.003 0.002 0.002 4.357 0.004 0.004 8.129
0.006 0.009 8.131 0.005 0.004 15.180 0.010 0.007
-0.005 -0.007 0.005 8.144 0.004 0.010 15.204 0.006
-0.004 -0.006 0.004 0.004 8.129 0.007 0.006 15.177
pseudopotential strength for first ion, spin component: 2
19.672 27.455 -0.003 -0.001 -0.005 -0.006 -0.002 -0.009
27.455 38.321 -0.005 -0.001 -0.007 -0.009 -0.002 -0.013
-0.003 -0.005 4.343 0.002 -0.001 8.104 0.005 -0.001
-0.001 -0.001 0.002 4.348 0.001 0.005 8.114 0.001
-0.005 -0.007 -0.001 0.001 4.349 -0.001 0.001 8.114
-0.006 -0.009 8.104 0.005 -0.001 15.131 0.008 -0.002
-0.002 -0.002 0.005 8.114 0.001 0.008 15.148 0.003
-0.009 -0.013 -0.001 0.001 8.114 -0.002 0.003 15.148
total augmentation occupancy for first ion, spin component: 1
9.603 -4.986 -1.746 0.626 -0.588 0.650 -0.235 0.200
-4.986 2.920 1.166 -0.403 0.424 -0.388 0.137 -0.124
-1.746 1.166 4.631 -1.069 -0.690 -1.418 0.381 0.265
0.626 -0.403 -1.069 2.244 -0.875 0.381 -0.575 0.312
-0.588 0.424 -0.690 -0.875 6.219 0.265 0.311 -2.050
0.650 -0.388 -1.418 0.381 0.265 0.466 -0.138 -0.097
-0.235 0.137 0.381 -0.575 0.311 -0.138 0.161 -0.114
0.200 -0.124 0.265 0.312 -2.050 -0.097 -0.114 0.706
total augmentation occupancy for first ion, spin component: 2
0.362 -0.300 -0.045 0.015 -0.020 -0.015 0.006 -0.005
-0.300 0.309 0.119 -0.037 0.047 0.006 -0.003 0.001
-0.045 0.119 0.132 -0.022 0.029 -0.016 0.001 0.004
0.015 -0.037 -0.022 0.073 -0.007 0.001 -0.014 0.002
-0.020 0.047 0.029 -0.007 0.066 0.004 0.001 -0.025
-0.015 0.006 -0.016 0.001 0.004 0.005 -0.001 -0.002
0.006 -0.003 0.001 -0.014 0.001 -0.001 0.003 -0.001
-0.005 0.001 0.004 0.002 -0.025 -0.002 -0.001 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1355.69133 2612.35419 539.03882 62.86982 -656.07172 -560.08838
Hartree 1876.55751 3072.77314 1473.44876 84.30379 -518.59468 -448.92552
E(xc) -214.66888 -214.10666 -215.37555 -0.10847 -0.25652 -0.07200
Local -3795.60745 -6242.11941 -2592.14202 -145.41741 1170.50775 1005.38168
n-local -87.07952 -88.31785 -97.59175 0.47163 -3.39045 -3.77616
augment 13.45165 13.59505 15.92732 -0.28351 0.72584 0.93521
Kinetic 847.50723 842.15113 872.22606 -2.01536 6.91942 6.58044
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2039706 -2.7262489 -3.5242090 -0.1795052 -0.1603792 0.0352585
in kB -0.4277774 -0.3639945 -0.4705340 -0.0239666 -0.0214130 0.0047075
external PRESSURE = -0.4207686 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.850E+01 -.222E+02 0.147E+02 0.959E+01 0.210E+02 -.136E+02 -.117E+01 0.113E+01 -.112E+01 -.207E-03 -.119E-03 -.709E-05
-.478E+01 -.812E+02 0.942E+02 0.430E+01 0.805E+02 -.929E+02 0.607E+00 0.531E+00 -.117E+01 -.197E-03 0.551E-04 -.339E-04
-.372E+02 -.203E+03 -.673E+01 0.378E+02 0.204E+03 0.658E+01 -.783E+00 -.953E+00 0.193E+00 -.185E-03 0.213E-04 -.597E-04
0.152E+03 0.148E+03 -.106E+03 -.158E+03 -.150E+03 0.108E+03 0.569E+01 0.202E+01 -.251E+01 -.161E-03 -.175E-03 -.207E-04
-.221E+03 -.616E+02 0.547E+02 0.225E+03 0.666E+02 -.564E+02 -.340E+01 -.500E+01 0.168E+01 -.165E-03 -.389E-04 0.491E-05
0.162E+03 -.168E+03 -.815E+01 -.165E+03 0.174E+03 0.807E+01 0.291E+01 -.611E+01 0.563E-01 -.152E-03 -.918E-04 -.676E-04
0.155E+02 -.793E+01 0.866E+02 -.174E+02 0.731E+01 -.918E+02 0.178E+01 0.641E+00 0.514E+01 -.500E-04 0.490E-05 -.747E-05
0.153E+02 -.698E+02 0.368E+02 -.177E+02 0.739E+02 -.400E+02 0.221E+01 -.412E+01 0.328E+01 -.250E-04 -.120E-04 -.980E-05
-.294E+02 -.488E+02 -.555E+02 0.316E+02 0.504E+02 0.605E+02 -.200E+01 -.166E+01 -.503E+01 -.491E-04 -.960E-05 -.393E-04
0.772E+01 0.774E+02 -.386E+02 -.684E+01 -.825E+02 0.409E+02 -.858E+00 0.511E+01 -.224E+01 -.482E-04 -.524E-04 0.255E-05
0.424E+02 -.127E+02 -.698E+02 -.442E+02 0.161E+02 0.737E+02 0.187E+01 -.345E+01 -.391E+01 -.583E-04 -.314E-04 0.140E-04
0.696E+02 0.348E+02 0.327E+02 -.736E+02 -.352E+02 -.365E+02 0.399E+01 0.343E+00 0.388E+01 -.665E-04 -.464E-04 -.238E-04
0.430E+01 0.297E-01 0.248E+00 -.430E+01 -.303E-01 -.248E+00 0.146E-02 0.694E-03 0.117E-03 0.465E-05 -.122E-05 -.267E-06
-.664E+02 0.510E+01 0.660E+02 0.696E+02 -.590E+01 -.707E+02 -.305E+01 0.770E+00 0.466E+01 -.586E-04 0.755E-05 0.119E-04
-.747E+02 -.289E+02 -.451E+02 0.780E+02 0.309E+02 0.489E+02 -.335E+01 -.203E+01 -.396E+01 -.519E-04 -.309E-05 -.160E-04
0.873E+02 -.122E+02 0.245E+01 -.928E+02 0.115E+02 -.271E+01 0.556E+01 0.732E+00 0.197E+00 -.486E-04 -.426E-04 -.187E-04
0.132E+02 -.546E+02 -.619E+02 -.120E+02 0.573E+02 0.666E+02 -.119E+01 -.271E+01 -.474E+01 -.315E-04 -.300E-04 -.139E-04
0.166E+02 -.585E+02 0.507E+02 -.149E+02 0.618E+02 -.550E+02 -.157E+01 -.323E+01 0.430E+01 -.326E-04 -.158E-04 -.274E-04
-.903E+02 0.226E+03 -.582E+02 0.120E+03 -.244E+03 0.565E+02 -.299E+02 0.183E+02 0.171E+01 -.340E-03 -.361E-03 0.422E-04
-.215E+03 0.243E+03 0.209E+01 0.227E+03 -.280E+03 0.383E+01 -.118E+02 0.371E+02 -.592E+01 -.125E-03 0.773E-04 0.778E-04
0.185E+03 0.294E+02 0.170E+02 -.197E+03 -.572E+02 -.138E+02 0.119E+02 0.277E+02 -.311E+01 -.395E-03 -.121E-03 0.385E-04
-----------------------------------------------------------------------------------------------
0.226E+02 -.651E+02 0.863E+01 0.853E-13 -.924E-13 -.391E-13 -.226E+02 0.651E+02 -.859E+01 -.244E-02 -.985E-03 -.154E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.25941 9.67201 10.23813 -0.085621 -0.049260 0.027479
7.21094 11.35942 9.28392 0.132600 -0.104231 0.145888
7.19660 12.72248 9.69986 -0.106558 0.031015 0.046894
4.69428 7.75734 11.47402 -0.093107 -0.037237 0.004549
8.42311 10.47264 9.53711 0.049339 -0.001224 -0.020661
4.05558 11.46710 10.35209 -0.034830 0.147403 -0.021932
6.84904 11.22215 8.25335 -0.077930 0.021184 -0.056189
6.76362 13.50248 9.07513 -0.165126 0.017022 0.048314
7.58726 13.03100 10.67168 0.117871 -0.033922 -0.033049
4.86296 6.76201 11.91134 0.018104 0.014139 0.005466
4.33183 8.44500 12.25874 0.059119 -0.074344 -0.061495
3.90904 7.68328 10.70275 0.049715 -0.005532 0.030006
24.63794 9.97840 9.70444 0.000780 0.000300 -0.002076
9.01476 10.32163 8.62051 0.078630 -0.030845 -0.018576
9.07896 10.87811 10.32950 -0.053755 -0.022551 -0.076282
2.96365 11.32025 10.31082 0.049595 0.015274 -0.055632
4.29608 11.99619 11.28917 0.004083 0.038641 -0.056505
4.36657 12.09394 9.50142 0.040501 -0.006919 -0.024241
5.93353 8.18927 10.91893 -0.070855 0.007061 0.052110
7.86884 9.20911 9.94894 0.028458 0.113669 0.000227
4.66251 10.18718 10.33915 0.058986 -0.039644 0.065704
-----------------------------------------------------------------------------------
total drift: -0.023945 -0.005054 0.039662
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.0134172538 eV
energy without entropy= -111.0192151591 energy(sigma->0) = -111.01534989
d Force = 0.9746480E-02[ 0.694E-02, 0.126E-01] d Energy = 0.9798546E-02-0.521E-04
d Force = 0.3696883E+01[ 0.371E+01, 0.368E+01] d Ewald = 0.3696945E+01-0.618E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.009799 1 .order -0.009746 -0.012557 -0.006936
(g-gl).g = 0.244E-01 g.g = 0.235E-01 gl.gl = 0.287E-01
g(Force) = 0.235E-01 g(Stress)= 0.000E+00 ortho = 0.339E-04
gamma = 0.84982
trial = 0.53382
opt step = 1.12361 (harmonic = 1.19260) maximal distance =0.02204182
next E = -111.017319 (d E = -0.01370)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 1) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.4229458E-03 (-0.1139669E+00)
number of electron 53.9999956 magnetization 1.9999996
augmentation part 2.4246925 magnetization 0.0491048
free energy = -0.111013834101E+03 energy without entropy= -0.111019632006E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2397396E-02 (-0.2316476E-02)
number of electron 53.9999957 magnetization 1.9999996
augmentation part 2.4226457 magnetization 0.0491251
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9179
0.9179
free energy = -0.111016231498E+03 energy without entropy= -0.111022029403E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 3) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.7591525E-03 (-0.1059686E-03)
number of electron 53.9999957 magnetization 1.9999996
augmentation part 2.4231594 magnetization 0.0491443
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2635
0.8078 1.7193
free energy = -0.111016990650E+03 energy without entropy= -0.111022788555E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 4) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) : 0.1465125E-03 (-0.5026437E-04)
number of electron 53.9999957 magnetization 1.9999996
augmentation part 2.4238667 magnetization 0.0490896
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2462
2.1897 0.8983 0.6505
free energy = -0.111016844138E+03 energy without entropy= -0.111022642043E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 5) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.6082326E-03 (-0.8797135E-05)
number of electron 53.9999957 magnetization 1.9999996
augmentation part 2.4236787 magnetization 0.0490791
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1697
2.2901 0.8864 0.8864 0.6158
free energy = -0.111017452370E+03 energy without entropy= -0.111023250276E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 6) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2868022E-04 (-0.2806565E-05)
number of electron 53.9999957 magnetization 1.9999996
augmentation part 2.4233935 magnetization 0.0490805
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1625
2.3723 1.0778 1.0778 0.6803 0.6043
free energy = -0.111017481050E+03 energy without entropy= -0.111023278956E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 7) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3454143E-04 (-0.2869983E-06)
number of electron 53.9999957 magnetization 1.9999996
augmentation part 2.4234362 magnetization 0.0490805
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2021
2.3896 1.2511 1.2511 0.9817 0.7420 0.5972
free energy = -0.111017515592E+03 energy without entropy= -0.111023313497E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 8) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.2764070E-04 (-0.3342630E-06)
number of electron 53.9999957 magnetization 1.9999996
augmentation part 2.4234780 magnetization 0.0490746
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2150
2.5190 1.7613 1.1710 0.8867 0.8867 0.6072 0.6729
free energy = -0.111017543233E+03 energy without entropy= -0.111023341138E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 9) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1864024E-04 (-0.7629313E-07)
number of electron 53.9999957 magnetization 1.9999997
augmentation part 2.4234723 magnetization 0.0490727
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1946
2.5356 1.7013 1.3004 0.9275 0.9275 0.8864 0.6107 0.6677
free energy = -0.111017561873E+03 energy without entropy= -0.111023359778E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 10) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1417403E-04 (-0.4703783E-07)
number of electron 53.9999957 magnetization 1.9999997
augmentation part 2.4234627 magnetization 0.0490717
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2223
2.5560 2.0308 1.2403 1.2403 0.9340 0.9340 0.7915 0.6146 0.6592
free energy = -0.111017576047E+03 energy without entropy= -0.111023373952E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 11) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1610753E-04 (-0.3483924E-07)
number of electron 53.9999957 magnetization 1.9999997
augmentation part 2.4234577 magnetization 0.0490702
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3147
2.8487 2.4253 1.5067 1.5067 0.9574 0.9574 0.9390 0.7403 0.6208 0.6445
free energy = -0.111017592154E+03 energy without entropy= -0.111023390060E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 12) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.1714783E-04 (-0.5253800E-07)
number of electron 53.9999957 magnetization 1.9999997
augmentation part 2.4234563 magnetization 0.0490680
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3779
3.8170 2.4955 1.8357 0.9948 0.9948 1.1771 0.9829 0.9266 0.6314 0.6314
0.6697
free energy = -0.111017609302E+03 energy without entropy= -0.111023407207E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 13) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.6958198E-05 (-0.2430347E-07)
number of electron 53.9999957 magnetization 1.9999997
augmentation part 2.4234563 magnetization 0.0490680
free energy = -0.111017616260E+03 energy without entropy= -0.111023414166E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.4448 2 -58.8097 3 -58.4844 4 -59.3501 5 -59.6730
6 -59.7662 7 -42.0982 8 -41.9166 9 -41.8736 10 -41.6430
11 -41.6307 12 -41.6061 13 -20.3700 14 -41.8018 15 -41.8019
16 -42.0311 17 -42.0276 18 -42.0154 19 -80.3045 20 -80.2278
21 -80.6978
E-fermi : -3.8890 XC(G=0): -0.2580 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6412 1.00000
2 -25.1231 1.00000
3 -24.6263 1.00000
4 -19.1541 1.00000
5 -17.1297 1.00000
6 -16.7157 1.00000
7 -16.1593 1.00000
8 -14.4077 1.00000
9 -12.9067 1.00000
10 -12.0959 1.00000
11 -11.8144 1.00000
12 -11.1366 1.00000
13 -11.0825 1.00000
14 -11.0147 1.00000
15 -10.5577 1.00000
16 -10.3727 1.00000
17 -10.1266 1.00000
18 -9.7624 1.00000
19 -8.8476 1.00000
20 -8.4321 1.00000
21 -7.7010 1.00000
22 -7.5378 1.00000
23 -7.3789 1.00000
24 -7.1201 1.00000
25 -6.8961 1.00000
26 -6.6218 1.00000
27 -6.3153 1.00000
28 -4.0574 1.00000
29 -1.8074 -0.00000
30 -1.2997 -0.00000
31 -0.5066 -0.00000
32 -0.2316 -0.00000
33 -0.0517 -0.00000
34 0.0139 -0.00000
35 0.0415 -0.00000
36 0.2120 -0.00000
37 0.2707 -0.00000
38 0.2893 -0.00000
39 0.3288 -0.00000
40 0.3582 -0.00000
41 0.3757 -0.00000
42 0.3847 -0.00000
43 0.4028 -0.00000
44 0.4599 -0.00000
45 0.5081 -0.00000
46 0.5407 -0.00000
47 0.5562 -0.00000
48 0.5963 -0.00000
49 0.6129 -0.00000
50 0.6490 -0.00000
51 0.6666 -0.00000
52 0.6903 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5869 1.00000
2 -25.0645 1.00000
3 -24.6003 1.00000
4 -18.9433 1.00000
5 -17.0973 1.00000
6 -16.6579 1.00000
7 -15.9323 1.00000
8 -14.1947 1.00000
9 -12.8592 1.00000
10 -12.0403 1.00000
11 -11.7618 1.00000
12 -11.1075 1.00000
13 -11.0335 1.00000
14 -10.9374 1.00000
15 -10.5424 1.00000
16 -10.3445 1.00000
17 -10.0512 1.00000
18 -9.7074 1.00000
19 -8.7609 1.00000
20 -8.2418 1.00000
21 -7.6320 1.00000
22 -7.2739 1.00000
23 -7.0782 1.00000
24 -6.8268 1.00000
25 -6.4141 1.00000
26 -6.2151 1.00000
27 -2.7934 -0.00000
28 -1.4625 -0.00000
29 -0.9765 -0.00000
30 -0.4257 -0.00000
31 -0.1824 -0.00000
32 0.0014 -0.00000
33 0.0840 -0.00000
34 0.1182 -0.00000
35 0.2328 -0.00000
36 0.3053 -0.00000
37 0.3402 -0.00000
38 0.3981 -0.00000
39 0.4241 -0.00000
40 0.4727 -0.00000
41 0.5046 -0.00000
42 0.5133 -0.00000
43 0.5355 -0.00000
44 0.5374 -0.00000
45 0.5860 -0.00000
46 0.6180 -0.00000
47 0.6573 -0.00000
48 0.6678 -0.00000
49 0.6778 -0.00000
50 0.7252 -0.00000
51 0.7462 -0.00000
52 0.7758 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.704 27.499 0.003 -0.003 -0.003 0.006 -0.005 -0.005
27.499 38.382 0.004 -0.004 -0.004 0.008 -0.007 -0.007
0.003 0.004 4.358 0.003 0.002 8.131 0.005 0.004
-0.003 -0.004 0.003 4.365 0.002 0.005 8.144 0.004
-0.003 -0.004 0.002 0.002 4.357 0.004 0.004 8.129
0.006 0.008 8.131 0.005 0.004 15.180 0.010 0.007
-0.005 -0.007 0.005 8.144 0.004 0.010 15.204 0.007
-0.005 -0.007 0.004 0.004 8.129 0.007 0.007 15.176
pseudopotential strength for first ion, spin component: 2
19.672 27.455 -0.004 -0.001 -0.005 -0.007 -0.001 -0.010
27.455 38.321 -0.005 -0.001 -0.007 -0.010 -0.002 -0.013
-0.004 -0.005 4.343 0.002 -0.001 8.104 0.005 -0.001
-0.001 -0.001 0.002 4.348 0.001 0.005 8.113 0.001
-0.005 -0.007 -0.001 0.001 4.348 -0.001 0.001 8.113
-0.007 -0.010 8.104 0.005 -0.001 15.131 0.008 -0.002
-0.001 -0.002 0.005 8.113 0.001 0.008 15.148 0.003
-0.010 -0.013 -0.001 0.001 8.113 -0.002 0.003 15.147
total augmentation occupancy for first ion, spin component: 1
9.541 -4.951 -1.707 0.646 -0.636 0.634 -0.243 0.219
-4.951 2.901 1.143 -0.417 0.453 -0.379 0.141 -0.135
-1.707 1.143 4.615 -1.074 -0.682 -1.412 0.382 0.262
0.646 -0.417 -1.074 2.234 -0.863 0.383 -0.572 0.307
-0.636 0.453 -0.682 -0.863 6.165 0.263 0.306 -2.030
0.634 -0.379 -1.412 0.383 0.263 0.464 -0.138 -0.096
-0.243 0.141 0.382 -0.572 0.306 -0.138 0.160 -0.112
0.219 -0.135 0.262 0.307 -2.030 -0.096 -0.112 0.698
total augmentation occupancy for first ion, spin component: 2
0.364 -0.303 -0.045 0.015 -0.021 -0.015 0.006 -0.004
-0.303 0.312 0.118 -0.039 0.048 0.006 -0.003 0.001
-0.045 0.118 0.130 -0.023 0.029 -0.016 0.001 0.004
0.015 -0.039 -0.023 0.074 -0.008 0.001 -0.014 0.002
-0.021 0.048 0.029 -0.008 0.065 0.004 0.001 -0.025
-0.015 0.006 -0.016 0.001 0.004 0.005 -0.001 -0.002
0.006 -0.003 0.001 -0.014 0.001 -0.001 0.003 -0.001
-0.004 0.001 0.004 0.002 -0.025 -0.002 -0.001 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1355.75781 2609.59045 537.61041 61.12964 -658.64031 -557.01422
Hartree 1876.31117 3070.32414 1472.22734 83.20971 -519.58193 -447.45547
E(xc) -214.58225 -214.03971 -215.30468 -0.11409 -0.26293 -0.06630
Local -3795.38843 -6236.93907 -2589.66382 -142.70277 1173.72710 1001.08793
n-local -87.04474 -88.20022 -97.41888 0.49679 -3.42399 -3.75941
augment 13.45501 13.59054 15.91990 -0.28157 0.73964 0.93243
Kinetic 846.91368 841.94997 871.74459 -1.89563 7.31905 6.38419
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6336078 -2.7797530 -3.9409883 -0.1579201 -0.1233715 0.1091400
in kB -0.4851403 -0.3711381 -0.5261802 -0.0210847 -0.0164719 0.0145718
external PRESSURE = -0.4608195 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.873E+01 -.207E+02 0.154E+02 0.977E+01 0.197E+02 -.143E+02 -.979E+00 0.993E+00 -.112E+01 -.203E-03 -.853E-04 0.157E-05
-.473E+01 -.811E+02 0.942E+02 0.425E+01 0.805E+02 -.928E+02 0.560E+00 0.650E+00 -.118E+01 -.273E-03 0.629E-04 -.280E-06
-.363E+02 -.203E+03 -.641E+01 0.369E+02 0.204E+03 0.632E+01 -.696E+00 -.955E+00 0.274E+00 -.263E-03 0.316E-04 -.268E-04
0.152E+03 0.147E+03 -.105E+03 -.158E+03 -.150E+03 0.107E+03 0.571E+01 0.201E+01 -.250E+01 -.203E-03 -.158E-03 -.375E-05
-.222E+03 -.623E+02 0.549E+02 0.225E+03 0.674E+02 -.566E+02 -.332E+01 -.503E+01 0.159E+01 -.233E-03 -.961E-04 0.336E-04
0.161E+03 -.168E+03 -.765E+01 -.164E+03 0.174E+03 0.754E+01 0.292E+01 -.615E+01 0.960E-01 -.199E-03 -.569E-04 -.479E-04
0.155E+02 -.790E+01 0.868E+02 -.174E+02 0.726E+01 -.921E+02 0.179E+01 0.631E+00 0.517E+01 -.633E-04 0.771E-05 0.519E-05
0.157E+02 -.698E+02 0.363E+02 -.181E+02 0.739E+02 -.395E+02 0.224E+01 -.412E+01 0.322E+01 -.394E-04 -.140E-04 0.389E-06
-.302E+02 -.485E+02 -.551E+02 0.323E+02 0.501E+02 0.599E+02 -.207E+01 -.160E+01 -.495E+01 -.754E-04 -.124E-04 -.395E-04
0.761E+01 0.773E+02 -.386E+02 -.673E+01 -.824E+02 0.408E+02 -.874E+00 0.510E+01 -.223E+01 -.544E-04 -.670E-04 0.126E-04
0.423E+02 -.126E+02 -.697E+02 -.441E+02 0.160E+02 0.735E+02 0.186E+01 -.343E+01 -.391E+01 -.741E-04 -.167E-04 0.284E-04
0.694E+02 0.348E+02 0.328E+02 -.733E+02 -.351E+02 -.366E+02 0.397E+01 0.350E+00 0.388E+01 -.904E-04 -.452E-04 -.309E-04
0.430E+01 0.301E-01 0.248E+00 -.430E+01 -.307E-01 -.248E+00 0.151E-02 0.682E-03 0.117E-03 0.118E-04 -.979E-06 -.202E-06
-.660E+02 0.463E+01 0.660E+02 0.690E+02 -.538E+01 -.705E+02 -.298E+01 0.703E+00 0.461E+01 -.797E-04 0.264E-05 0.252E-04
-.749E+02 -.285E+02 -.449E+02 0.782E+02 0.305E+02 0.487E+02 -.338E+01 -.196E+01 -.394E+01 -.748E-04 -.109E-04 -.137E-04
0.872E+02 -.121E+02 0.255E+01 -.927E+02 0.114E+02 -.282E+01 0.554E+01 0.744E+00 0.198E+00 -.652E-04 -.375E-04 -.162E-04
0.133E+02 -.545E+02 -.618E+02 -.122E+02 0.573E+02 0.664E+02 -.118E+01 -.270E+01 -.472E+01 -.416E-04 -.248E-04 -.989E-05
0.164E+02 -.582E+02 0.508E+02 -.148E+02 0.614E+02 -.551E+02 -.159E+01 -.319E+01 0.430E+01 -.453E-04 -.114E-04 -.223E-04
-.903E+02 0.226E+03 -.581E+02 0.120E+03 -.244E+03 0.566E+02 -.299E+02 0.184E+02 0.155E+01 -.342E-03 -.303E-03 0.498E-04
-.215E+03 0.243E+03 0.709E+00 0.226E+03 -.280E+03 0.545E+01 -.116E+02 0.370E+02 -.614E+01 -.155E-03 0.989E-04 0.139E-03
0.185E+03 0.296E+02 0.156E+02 -.197E+03 -.572E+02 -.122E+02 0.119E+02 0.275E+02 -.325E+01 -.461E-03 -.409E-04 0.889E-04
-----------------------------------------------------------------------------------------------
0.221E+02 -.649E+02 0.907E+01 0.568E-13 0.128E-12 0.000E+00 -.221E+02 0.649E+02 -.903E+01 -.302E-02 -.778E-03 0.173E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.25578 9.67020 10.23839 0.057344 -0.051942 0.004968
7.21115 11.35508 9.28412 0.080644 0.075782 0.192837
7.18971 12.72013 9.69839 -0.021142 0.017396 0.175994
4.69163 7.75495 11.47532 -0.055850 -0.035480 0.010728
8.42442 10.47513 9.53834 0.195767 -0.016001 -0.123269
4.05585 11.47253 10.34966 -0.023946 0.139075 -0.010759
6.85083 11.21961 8.25510 -0.096286 -0.010735 -0.121214
6.74814 13.50315 9.08134 -0.146175 -0.029999 0.068725
7.59883 13.02348 10.66879 0.047465 -0.032363 -0.148817
4.86307 6.75928 11.91245 0.002456 0.031533 -0.004678
4.32900 8.44200 12.26268 0.074696 -0.097159 -0.108698
3.90762 7.67982 10.70169 0.069569 0.003125 0.057669
24.63800 9.97845 9.70428 0.000584 0.000184 -0.001988
9.01541 10.33240 8.61328 0.002472 -0.051518 0.123375
9.08789 10.87237 10.33081 -0.105079 0.021595 -0.121623
2.96329 11.32350 10.30761 0.078038 0.035905 -0.064506
4.29441 12.00271 11.28867 -0.001862 0.024174 -0.114613
4.37155 12.09486 9.49531 0.012432 -0.024543 0.031350
5.93426 8.18643 10.92095 -0.129799 0.042998 0.048432
7.87411 9.21390 9.95177 -0.094791 0.016760 0.024039
4.66155 10.19101 10.34203 0.053464 -0.058786 0.082047
-----------------------------------------------------------------------------------
total drift: -0.019946 -0.003167 0.037664
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.0176162603 eV
energy without entropy= -111.0234141657 energy(sigma->0) = -111.01954890
d Force = 0.4162656E-02[ 0.662E-03, 0.766E-02] d Energy = 0.4199007E-02-0.364E-04
d Force = 0.4125490E+01[ 0.415E+01, 0.410E+01] d Ewald = 0.4125577E+01-0.864E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2218496E-02 (-0.1354131E+00)
number of electron 53.9999966 magnetization 1.9999997
augmentation part 2.4254173 magnetization 0.0494029
free energy = -0.111019827798E+03 energy without entropy= -0.111025625703E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3061403E-02 (-0.2687690E-02)
number of electron 53.9999966 magnetization 1.9999997
augmentation part 2.4220796 magnetization 0.0494814
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8448
0.8448
free energy = -0.111022889201E+03 energy without entropy= -0.111028687106E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 3) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.9779707E-03 (-0.1174200E-03)
number of electron 53.9999966 magnetization 1.9999997
augmentation part 2.4231437 magnetization 0.0493670
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3620
0.7851 1.9388
free energy = -0.111023867171E+03 energy without entropy= -0.111029665077E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.2904028E-03 (-0.1064554E-03)
number of electron 53.9999966 magnetization 1.9999997
augmentation part 2.4241415 magnetization 0.0492911
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2295
2.2409 0.8076 0.6401
free energy = -0.111023576769E+03 energy without entropy= -0.111029374674E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 5) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.6836003E-03 (-0.1857931E-04)
number of electron 53.9999966 magnetization 1.9999997
augmentation part 2.4238441 magnetization 0.0493151
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1458
2.2771 0.8425 0.8425 0.6212
free energy = -0.111024260369E+03 energy without entropy= -0.111030058274E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 6) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.3617374E-04 (-0.6440216E-05)
number of electron 53.9999966 magnetization 1.9999997
augmentation part 2.4233882 magnetization 0.0493325
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1500
2.3728 1.0277 1.0277 0.7259 0.5959
free energy = -0.111024296543E+03 energy without entropy= -0.111030094448E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 7) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3588317E-04 (-0.5328165E-06)
number of electron 53.9999966 magnetization 1.9999997
augmentation part 2.4234387 magnetization 0.0493329
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1687
2.3705 1.1252 1.1252 1.0583 0.7358 0.5974
free energy = -0.111024332426E+03 energy without entropy= -0.111030130331E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 8) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.1750982E-04 (-0.2476850E-06)
number of electron 53.9999966 magnetization 1.9999997
augmentation part 2.4234564 magnetization 0.0493301
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2175
2.4853 1.7626 0.9844 0.9844 1.0176 0.6792 0.6089
free energy = -0.111024349936E+03 energy without entropy= -0.111030147841E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 9) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1945687E-04 (-0.1225105E-06)
number of electron 53.9999966 magnetization 1.9999997
augmentation part 2.4234388 magnetization 0.0493280
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2052
2.5411 1.4949 1.4949 0.9723 0.9723 0.8831 0.6151 0.6677
free energy = -0.111024369392E+03 energy without entropy= -0.111030167298E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 10) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.9999868E-05 (-0.3720679E-07)
number of electron 53.9999966 magnetization 1.9999997
augmentation part 2.4234388 magnetization 0.0493280
free energy = -0.111024379392E+03 energy without entropy= -0.111030177298E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.4343 2 -58.8018 3 -58.4680 4 -59.3431 5 -59.6622
6 -59.7634 7 -42.0038 8 -41.8888 9 -41.9002 10 -41.6552
11 -41.6626 12 -41.6385 13 -19.2569 14 -41.8581 15 -41.8347
16 -42.0574 17 -42.0633 18 -42.0476 19 -80.3003 20 -80.2160
21 -80.6735
E-fermi : -3.8664 XC(G=0): -0.2575 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6047 1.00000
2 -25.0837 1.00000
3 -24.6105 1.00000
4 -19.1321 1.00000
5 -17.1425 1.00000
6 -16.7309 1.00000
7 -16.1724 1.00000
8 -14.3915 1.00000
9 -12.8815 1.00000
10 -12.0718 1.00000
11 -11.8084 1.00000
12 -11.1338 1.00000
13 -11.0704 1.00000
14 -11.0089 1.00000
15 -10.5715 1.00000
16 -10.3848 1.00000
17 -10.1304 1.00000
18 -9.7745 1.00000
19 -8.8049 1.00000
20 -8.4504 1.00000
21 -7.7107 1.00000
22 -7.5382 1.00000
23 -7.3740 1.00000
24 -7.1172 1.00000
25 -6.8950 1.00000
26 -6.6023 1.00000
27 -6.3227 1.00000
28 -4.0347 1.00000
29 -1.7673 -0.00000
30 -1.3130 -0.00000
31 -0.5099 -0.00000
32 -0.2338 -0.00000
33 -0.0614 -0.00000
34 0.0119 -0.00000
35 0.0412 -0.00000
36 0.2069 -0.00000
37 0.2725 -0.00000
38 0.2920 -0.00000
39 0.3282 -0.00000
40 0.3541 -0.00000
41 0.3744 -0.00000
42 0.3882 -0.00000
43 0.3966 -0.00000
44 0.4524 -0.00000
45 0.5015 -0.00000
46 0.5421 -0.00000
47 0.5662 -0.00000
48 0.5905 -0.00000
49 0.6165 -0.00000
50 0.6537 -0.00000
51 0.6694 -0.00000
52 0.6953 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5518 1.00000
2 -25.0238 1.00000
3 -24.5828 1.00000
4 -18.9206 1.00000
5 -17.1104 1.00000
6 -16.6741 1.00000
7 -15.9492 1.00000
8 -14.1755 1.00000
9 -12.8347 1.00000
10 -12.0160 1.00000
11 -11.7554 1.00000
12 -11.1050 1.00000
13 -11.0265 1.00000
14 -10.9272 1.00000
15 -10.5579 1.00000
16 -10.3548 1.00000
17 -10.0549 1.00000
18 -9.7190 1.00000
19 -8.7183 1.00000
20 -8.2587 1.00000
21 -7.6419 1.00000
22 -7.2653 1.00000
23 -7.0769 1.00000
24 -6.8282 1.00000
25 -6.4031 1.00000
26 -6.2089 1.00000
27 -2.7762 -0.00000
28 -1.4285 -0.00000
29 -0.9870 -0.00000
30 -0.4314 -0.00000
31 -0.1878 -0.00000
32 -0.0141 -0.00000
33 0.0828 -0.00000
34 0.1227 -0.00000
35 0.2300 -0.00000
36 0.2964 -0.00000
37 0.3495 -0.00000
38 0.3812 -0.00000
39 0.4111 -0.00000
40 0.4813 -0.00000
41 0.5080 -0.00000
42 0.5098 -0.00000
43 0.5313 -0.00000
44 0.5428 -0.00000
45 0.6023 -0.00000
46 0.6258 -0.00000
47 0.6511 -0.00000
48 0.6636 -0.00000
49 0.6764 -0.00000
50 0.7320 -0.00000
51 0.7651 -0.00000
52 0.7864 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.703 27.497 0.003 -0.003 -0.003 0.005 -0.005 -0.005
27.497 38.380 0.004 -0.004 -0.004 0.007 -0.007 -0.007
0.003 0.004 4.358 0.003 0.002 8.130 0.005 0.004
-0.003 -0.004 0.003 4.365 0.002 0.005 8.143 0.004
-0.003 -0.004 0.002 0.002 4.356 0.004 0.004 8.128
0.005 0.007 8.130 0.005 0.004 15.179 0.010 0.007
-0.005 -0.007 0.005 8.143 0.004 0.010 15.203 0.007
-0.005 -0.007 0.004 0.004 8.128 0.007 0.007 15.175
pseudopotential strength for first ion, spin component: 2
19.671 27.453 -0.004 -0.001 -0.005 -0.008 -0.001 -0.010
27.453 38.319 -0.006 -0.001 -0.007 -0.011 -0.002 -0.013
-0.004 -0.006 4.343 0.002 -0.001 8.104 0.005 -0.001
-0.001 -0.001 0.002 4.348 0.001 0.005 8.113 0.001
-0.005 -0.007 -0.001 0.001 4.348 -0.001 0.001 8.113
-0.008 -0.011 8.104 0.005 -0.001 15.130 0.008 -0.003
-0.001 -0.002 0.005 8.113 0.001 0.008 15.147 0.003
-0.010 -0.013 -0.001 0.001 8.113 -0.003 0.003 15.146
total augmentation occupancy for first ion, spin component: 1
9.541 -4.950 -1.696 0.665 -0.636 0.630 -0.249 0.220
-4.950 2.898 1.137 -0.430 0.453 -0.377 0.145 -0.136
-1.696 1.137 4.610 -1.075 -0.678 -1.411 0.383 0.260
0.665 -0.430 -1.075 2.238 -0.868 0.383 -0.573 0.309
-0.636 0.453 -0.678 -0.868 6.169 0.261 0.308 -2.031
0.630 -0.377 -1.411 0.383 0.261 0.463 -0.139 -0.095
-0.249 0.145 0.383 -0.573 0.308 -0.139 0.160 -0.112
0.220 -0.136 0.260 0.309 -2.031 -0.095 -0.112 0.698
total augmentation occupancy for first ion, spin component: 2
0.365 -0.304 -0.045 0.015 -0.020 -0.015 0.006 -0.005
-0.304 0.313 0.118 -0.040 0.047 0.006 -0.003 0.001
-0.045 0.118 0.130 -0.024 0.029 -0.016 0.001 0.004
0.015 -0.040 -0.024 0.074 -0.008 0.001 -0.014 0.002
-0.020 0.047 0.029 -0.008 0.065 0.004 0.001 -0.025
-0.015 0.006 -0.016 0.001 0.004 0.005 -0.001 -0.002
0.006 -0.003 0.001 -0.014 0.001 -0.001 0.003 -0.001
-0.005 0.001 0.004 0.002 -0.025 -0.002 -0.001 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1357.70009 2606.36693 536.54497 62.12892 -659.29186 -556.30145
Hartree 1876.80081 3069.50573 1470.61708 83.37143 -519.99710 -447.03068
E(xc) -214.58526 -214.06027 -215.31495 -0.11437 -0.26700 -0.06107
Local -3797.58722 -6233.31233 -2586.71144 -143.66630 1174.74133 1000.05029
n-local -87.06982 -88.23169 -97.49018 0.51101 -3.47764 -3.78387
augment 13.45307 13.60939 15.91402 -0.29469 0.75384 0.93538
Kinetic 846.68444 842.38410 871.72186 -2.05399 7.68689 6.34969
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6597399 -2.7939961 -3.7744897 -0.1179872 0.1484589 0.1582952
in kB -0.4886294 -0.3730398 -0.5039502 -0.0157530 0.0198215 0.0211348
external PRESSURE = -0.4552064 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.876E+01 -.197E+02 0.164E+02 0.977E+01 0.188E+02 -.152E+02 -.922E+00 0.952E+00 -.111E+01 -.262E-03 -.765E-03 -.209E-03
-.506E+01 -.809E+02 0.938E+02 0.453E+01 0.803E+02 -.926E+02 0.482E+00 0.688E+00 -.143E+01 0.345E-03 -.169E-03 -.349E-03
-.349E+02 -.203E+03 -.607E+01 0.355E+02 0.204E+03 0.587E+01 -.658E+00 -.978E+00 0.202E+00 0.182E-03 0.471E-04 -.294E-03
0.152E+03 0.148E+03 -.104E+03 -.158E+03 -.150E+03 0.107E+03 0.579E+01 0.202E+01 -.251E+01 -.707E-03 -.984E-03 0.526E-04
-.222E+03 -.617E+02 0.560E+02 0.225E+03 0.667E+02 -.577E+02 -.345E+01 -.501E+01 0.168E+01 0.125E-02 -.387E-03 -.391E-03
0.161E+03 -.167E+03 -.690E+01 -.163E+03 0.173E+03 0.676E+01 0.292E+01 -.622E+01 0.121E+00 -.165E-02 0.431E-03 -.329E-03
0.154E+02 -.788E+01 0.864E+02 -.171E+02 0.728E+01 -.912E+02 0.175E+01 0.612E+00 0.503E+01 -.665E-06 -.654E-04 -.150E-03
0.162E+02 -.696E+02 0.360E+02 -.185E+02 0.736E+02 -.390E+02 0.227E+01 -.407E+01 0.317E+01 -.159E-03 0.142E-03 -.110E-03
-.312E+02 -.486E+02 -.550E+02 0.335E+02 0.502E+02 0.600E+02 -.220E+01 -.159E+01 -.498E+01 0.196E-03 0.704E-04 0.193E-04
0.742E+01 0.774E+02 -.386E+02 -.652E+01 -.825E+02 0.408E+02 -.904E+00 0.511E+01 -.224E+01 -.115E-03 -.304E-03 0.633E-04
0.423E+02 -.127E+02 -.699E+02 -.442E+02 0.162E+02 0.738E+02 0.186E+01 -.347E+01 -.396E+01 -.244E-03 -.154E-03 0.145E-03
0.694E+02 0.348E+02 0.330E+02 -.734E+02 -.351E+02 -.370E+02 0.399E+01 0.352E+00 0.393E+01 -.269E-03 -.221E-03 -.109E-03
0.430E+01 0.303E-01 0.248E+00 -.430E+01 -.310E-01 -.249E+00 0.152E-02 0.682E-03 0.113E-03 0.375E-04 0.476E-05 -.817E-07
-.659E+02 0.441E+01 0.664E+02 0.690E+02 -.520E+01 -.710E+02 -.300E+01 0.679E+00 0.470E+01 0.410E-03 -.815E-04 -.182E-03
-.751E+02 -.284E+02 -.451E+02 0.785E+02 0.304E+02 0.490E+02 -.340E+01 -.195E+01 -.400E+01 0.454E-03 0.124E-05 -.162E-04
0.872E+02 -.119E+02 0.278E+01 -.928E+02 0.112E+02 -.305E+01 0.557E+01 0.782E+00 0.212E+00 -.425E-03 0.119E-03 -.782E-04
0.134E+02 -.546E+02 -.618E+02 -.122E+02 0.574E+02 0.665E+02 -.119E+01 -.271E+01 -.477E+01 -.414E-03 0.146E-03 0.783E-05
0.162E+02 -.579E+02 0.512E+02 -.145E+02 0.611E+02 -.555E+02 -.163E+01 -.316E+01 0.435E+01 -.413E-03 0.148E-03 -.125E-03
-.905E+02 0.225E+03 -.580E+02 0.120E+03 -.244E+03 0.567E+02 -.298E+02 0.183E+02 0.138E+01 -.292E-03 -.149E-02 -.335E-03
-.214E+03 0.242E+03 -.277E+00 0.226E+03 -.279E+03 0.660E+01 -.115E+02 0.366E+02 -.633E+01 0.854E-03 -.143E-02 -.475E-03
0.185E+03 0.282E+02 0.141E+02 -.197E+03 -.553E+02 -.105E+02 0.121E+02 0.272E+02 -.353E+01 -.177E-02 -.385E-03 -.433E-03
-----------------------------------------------------------------------------------------------
0.219E+02 -.642E+02 0.101E+02 -.284E-13 -.156E-12 0.444E-13 -.219E+02 0.642E+02 -.101E+02 -.298E-02 -.533E-02 -.330E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.25468 9.66711 10.23876 0.088574 0.012589 0.014969
7.21385 11.35399 9.29035 -0.046424 0.075568 -0.170024
7.18352 12.71879 9.70275 -0.065819 0.022598 -0.002760
4.68775 7.75192 11.47670 0.075636 -0.045199 -0.016735
8.43163 10.47663 9.53544 -0.092046 -0.024325 0.029786
4.05531 11.48126 10.34738 0.077123 -0.125264 -0.027601
6.84923 11.21723 8.25268 -0.009736 0.018259 0.143552
6.73114 13.50274 9.08847 -0.094628 -0.118208 0.144037
7.60960 13.01644 10.66179 0.086807 0.059224 -0.001027
4.86323 6.75809 11.91318 -0.007734 -0.010237 0.006220
4.32908 8.43653 12.26242 0.015401 -0.026832 -0.030618
3.90867 7.67714 10.70266 -0.008011 -0.006339 0.003861
24.63807 9.97849 9.70409 0.000717 0.000426 -0.002298
9.01601 10.33941 8.61136 0.071755 -0.107637 0.011423
9.09174 10.86845 10.32804 -0.021199 0.074963 -0.058709
2.96545 11.32724 10.30300 0.029065 0.045287 -0.069017
4.29301 12.00870 11.28467 0.014645 0.073093 -0.057933
4.37594 12.09483 9.49140 0.021162 0.014239 -0.001533
5.93075 8.18552 10.92409 -0.070153 0.047263 0.015168
7.87536 9.21827 9.95481 -0.038832 -0.072859 -0.009094
4.66247 10.19222 10.34692 -0.026303 0.093389 0.078334
-----------------------------------------------------------------------------------
total drift: -0.022802 -0.008490 0.044125
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.0243793923 eV
energy without entropy= -111.0301772976 energy(sigma->0) = -111.02631203
d Force = 0.6760391E-02[ 0.629E-03, 0.129E-01] d Energy = 0.6763132E-02-0.274E-05
d Force = 0.2346876E+01[ 0.237E+01, 0.233E+01] d Ewald = 0.2346817E+01 0.591E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.006763 1 .order -0.006760 -0.012892 -0.000629
(g-gl).g = 0.170E-01 g.g = 0.190E-01 gl.gl = 0.235E-01
g(Force) = 0.190E-01 g(Stress)= 0.000E+00 ortho = 0.112E-02
gamma = 0.72505
trial = 0.65178
opt step = 0.68520 (harmonic = 0.68520) maximal distance =0.01131479
next E = -111.024393 (d E = -0.00678)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.2665237E-04 (-0.3564785E-03)
number of electron 53.9999967 magnetization 1.9999997
augmentation part 2.4235380 magnetization 0.0493444
free energy = -0.111024342740E+03 energy without entropy= -0.111030140645E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.5492561E-04 (-0.7182271E-05)
number of electron 53.9999967 magnetization 1.9999997
augmentation part 2.4233588 magnetization 0.0493454
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8410
0.8410
free energy = -0.111024397666E+03 energy without entropy= -0.111030195571E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 3) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.1702549E-04 (-0.2566853E-06)
number of electron 53.9999967 magnetization 1.9999997
augmentation part 2.4234078 magnetization 0.0493425
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3734
0.7892 1.9576
free energy = -0.111024414691E+03 energy without entropy= -0.111030212596E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 4) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.5149302E-05 (-0.3733952E-06)
number of electron 53.9999967 magnetization 1.9999997
augmentation part 2.4234078 magnetization 0.0493425
free energy = -0.111024419840E+03 energy without entropy= -0.111030217746E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.4334 2 -58.8015 3 -58.4664 4 -59.3417 5 -59.6605
6 -59.7629 7 -41.9989 8 -41.8870 9 -41.9008 10 -41.6554
11 -41.6639 12 -41.6398 13 -20.2160 14 -41.8604 15 -41.8358
16 -42.0585 17 -42.0647 18 -42.0488 19 -80.3003 20 -80.2156
21 -80.6728
E-fermi : -3.8648 XC(G=0): -0.2585 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6029 1.00000
2 -25.0816 1.00000
3 -24.6095 1.00000
4 -19.1306 1.00000
5 -17.1429 1.00000
6 -16.7313 1.00000
7 -16.1726 1.00000
8 -14.3902 1.00000
9 -12.8800 1.00000
10 -12.0703 1.00000
11 -11.8077 1.00000
12 -11.1334 1.00000
13 -11.0695 1.00000
14 -11.0083 1.00000
15 -10.5718 1.00000
16 -10.3851 1.00000
17 -10.1302 1.00000
18 -9.7748 1.00000
19 -8.8023 1.00000
20 -8.4510 1.00000
21 -7.7110 1.00000
22 -7.5383 1.00000
23 -7.3736 1.00000
24 -7.1168 1.00000
25 -6.8948 1.00000
26 -6.6011 1.00000
27 -6.3230 1.00000
28 -4.0331 1.00000
29 -1.7652 -0.00000
30 -1.3134 -0.00000
31 -0.5082 -0.00000
32 -0.2336 -0.00000
33 -0.0591 -0.00000
34 0.0114 -0.00000
35 0.0422 -0.00000
36 0.2069 -0.00000
37 0.2703 -0.00000
38 0.2887 -0.00000
39 0.3266 -0.00000
40 0.3520 -0.00000
41 0.3743 -0.00000
42 0.3892 -0.00000
43 0.3999 -0.00000
44 0.4543 -0.00000
45 0.5049 -0.00000
46 0.5401 -0.00000
47 0.5645 -0.00000
48 0.5906 -0.00000
49 0.6124 -0.00000
50 0.6496 -0.00000
51 0.6689 -0.00000
52 0.6923 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5500 1.00000
2 -25.0216 1.00000
3 -24.5818 1.00000
4 -18.9190 1.00000
5 -17.1108 1.00000
6 -16.6746 1.00000
7 -15.9495 1.00000
8 -14.1741 1.00000
9 -12.8333 1.00000
10 -12.0145 1.00000
11 -11.7547 1.00000
12 -11.1046 1.00000
13 -11.0260 1.00000
14 -10.9262 1.00000
15 -10.5584 1.00000
16 -10.3550 1.00000
17 -10.0546 1.00000
18 -9.7192 1.00000
19 -8.7156 1.00000
20 -8.2592 1.00000
21 -7.6422 1.00000
22 -7.2648 1.00000
23 -7.0767 1.00000
24 -6.8282 1.00000
25 -6.4024 1.00000
26 -6.2083 1.00000
27 -2.7748 -0.00000
28 -1.4268 -0.00000
29 -0.9869 -0.00000
30 -0.4282 -0.00000
31 -0.1847 -0.00000
32 -0.0104 -0.00000
33 0.0815 -0.00000
34 0.1243 -0.00000
35 0.2289 -0.00000
36 0.2991 -0.00000
37 0.3498 -0.00000
38 0.3842 -0.00000
39 0.4135 -0.00000
40 0.4800 -0.00000
41 0.5078 -0.00000
42 0.5116 -0.00000
43 0.5335 -0.00000
44 0.5440 -0.00000
45 0.5965 -0.00000
46 0.6243 -0.00000
47 0.6519 -0.00000
48 0.6622 -0.00000
49 0.6724 -0.00000
50 0.7277 -0.00000
51 0.7630 -0.00000
52 0.7859 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.703 27.497 0.003 -0.003 -0.003 0.005 -0.005 -0.005
27.497 38.379 0.004 -0.004 -0.004 0.007 -0.007 -0.007
0.003 0.004 4.357 0.003 0.002 8.130 0.005 0.004
-0.003 -0.004 0.003 4.365 0.002 0.005 8.143 0.004
-0.003 -0.004 0.002 0.002 4.356 0.004 0.004 8.128
0.005 0.007 8.130 0.005 0.004 15.179 0.010 0.007
-0.005 -0.007 0.005 8.143 0.004 0.010 15.203 0.007
-0.005 -0.007 0.004 0.004 8.128 0.007 0.007 15.175
pseudopotential strength for first ion, spin component: 2
19.671 27.453 -0.004 -0.001 -0.005 -0.008 -0.001 -0.010
27.453 38.318 -0.006 -0.001 -0.007 -0.011 -0.002 -0.013
-0.004 -0.006 4.343 0.002 -0.001 8.104 0.005 -0.001
-0.001 -0.001 0.002 4.348 0.001 0.005 8.113 0.001
-0.005 -0.007 -0.001 0.001 4.348 -0.001 0.001 8.113
-0.008 -0.011 8.104 0.005 -0.001 15.130 0.008 -0.003
-0.001 -0.002 0.005 8.113 0.001 0.008 15.147 0.003
-0.010 -0.013 -0.001 0.001 8.113 -0.003 0.003 15.146
total augmentation occupancy for first ion, spin component: 1
9.542 -4.949 -1.695 0.666 -0.636 0.629 -0.250 0.220
-4.949 2.898 1.136 -0.430 0.453 -0.377 0.146 -0.136
-1.695 1.136 4.610 -1.075 -0.677 -1.411 0.383 0.260
0.666 -0.430 -1.075 2.239 -0.869 0.383 -0.573 0.309
-0.636 0.453 -0.677 -0.869 6.170 0.261 0.308 -2.031
0.629 -0.377 -1.411 0.383 0.261 0.463 -0.139 -0.095
-0.250 0.146 0.383 -0.573 0.308 -0.139 0.160 -0.112
0.220 -0.136 0.260 0.309 -2.031 -0.095 -0.112 0.698
total augmentation occupancy for first ion, spin component: 2
0.365 -0.304 -0.045 0.015 -0.020 -0.015 0.006 -0.005
-0.304 0.313 0.118 -0.040 0.047 0.006 -0.003 0.001
-0.045 0.118 0.130 -0.024 0.029 -0.016 0.001 0.004
0.015 -0.040 -0.024 0.074 -0.008 0.001 -0.014 0.002
-0.020 0.047 0.029 -0.008 0.065 0.004 0.001 -0.025
-0.015 0.006 -0.016 0.001 0.004 0.005 -0.001 -0.002
0.006 -0.003 0.001 -0.014 0.001 -0.001 0.003 -0.001
-0.005 0.001 0.004 0.002 -0.025 -0.002 -0.001 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1357.80025 2606.19975 536.49049 62.18051 -659.32455 -556.26606
Hartree 1876.82833 3069.46242 1470.53598 83.37753 -520.01907 -447.00926
E(xc) -214.58517 -214.06112 -215.31530 -0.11438 -0.26720 -0.06081
Local -3797.70065 -6233.12155 -2586.55893 -143.71307 1174.79345 999.99834
n-local -87.07321 -88.23512 -97.49600 0.51201 -3.48091 -3.78618
augment 13.45359 13.61094 15.91448 -0.29536 0.75463 0.93558
Kinetic 846.67427 842.40703 871.72293 -2.06180 7.70587 6.34863
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6584282 -2.7935035 -3.7621912 -0.1145593 0.1622240 0.1602505
in kB -0.4884542 -0.3729740 -0.5023081 -0.0152954 0.0216593 0.0213958
external PRESSURE = -0.4545788 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.877E+01 -.197E+02 0.164E+02 0.977E+01 0.187E+02 -.153E+02 -.919E+00 0.950E+00 -.111E+01 0.292E-03 0.294E-03 0.316E-03
-.507E+01 -.809E+02 0.938E+02 0.454E+01 0.802E+02 -.926E+02 0.478E+00 0.690E+00 -.145E+01 0.959E-03 0.447E-03 0.170E-02
-.349E+02 -.203E+03 -.605E+01 0.355E+02 0.204E+03 0.585E+01 -.656E+00 -.979E+00 0.198E+00 -.125E-03 0.188E-03 0.144E-02
0.152E+03 0.148E+03 -.104E+03 -.158E+03 -.150E+03 0.107E+03 0.580E+01 0.202E+01 -.251E+01 -.945E-03 -.916E-03 0.561E-03
-.222E+03 -.617E+02 0.561E+02 0.225E+03 0.666E+02 -.577E+02 -.346E+01 -.501E+01 0.169E+01 0.166E-02 0.994E-03 0.343E-03
0.161E+03 -.167E+03 -.686E+01 -.163E+03 0.173E+03 0.672E+01 0.292E+01 -.623E+01 0.123E+00 -.121E-02 0.234E-02 -.499E-04
0.154E+02 -.788E+01 0.863E+02 -.171E+02 0.728E+01 -.912E+02 0.175E+01 0.611E+00 0.502E+01 -.538E-04 -.145E-04 -.230E-03
0.162E+02 -.696E+02 0.360E+02 -.186E+02 0.736E+02 -.390E+02 0.227E+01 -.407E+01 0.316E+01 -.268E-04 -.118E-04 0.201E-03
-.313E+02 -.486E+02 -.550E+02 0.336E+02 0.502E+02 0.600E+02 -.221E+01 -.159E+01 -.498E+01 -.999E-04 -.117E-03 -.985E-04
0.741E+01 0.774E+02 -.386E+02 -.651E+01 -.825E+02 0.408E+02 -.905E+00 0.511E+01 -.224E+01 -.199E-03 0.135E-03 -.472E-04
0.423E+02 -.127E+02 -.699E+02 -.442E+02 0.162E+02 0.738E+02 0.186E+01 -.347E+01 -.396E+01 -.588E-04 -.347E-03 -.812E-04
0.694E+02 0.348E+02 0.330E+02 -.735E+02 -.351E+02 -.370E+02 0.399E+01 0.352E+00 0.394E+01 0.116E-04 -.186E-03 0.262E-03
0.430E+01 0.303E-01 0.248E+00 -.430E+01 -.310E-01 -.249E+00 0.152E-02 0.684E-03 0.110E-03 0.239E-04 0.398E-05 0.127E-06
-.659E+02 0.440E+01 0.664E+02 0.690E+02 -.519E+01 -.711E+02 -.300E+01 0.677E+00 0.470E+01 0.214E-03 0.102E-03 0.231E-03
-.751E+02 -.284E+02 -.451E+02 0.785E+02 0.304E+02 0.490E+02 -.340E+01 -.195E+01 -.400E+01 0.959E-05 0.359E-04 -.236E-03
0.872E+02 -.119E+02 0.279E+01 -.928E+02 0.112E+02 -.307E+01 0.557E+01 0.784E+00 0.212E+00 -.338E-03 0.274E-03 -.199E-04
0.134E+02 -.546E+02 -.618E+02 -.122E+02 0.574E+02 0.665E+02 -.119E+01 -.271E+01 -.477E+01 -.168E-03 0.252E-03 0.183E-04
0.162E+02 -.579E+02 0.512E+02 -.145E+02 0.610E+02 -.555E+02 -.164E+01 -.316E+01 0.435E+01 -.234E-03 0.304E-03 0.151E-04
-.906E+02 0.225E+03 -.580E+02 0.120E+03 -.244E+03 0.567E+02 -.298E+02 0.183E+02 0.137E+01 -.226E-02 -.168E-02 0.177E-02
-.214E+03 0.242E+03 -.328E+00 0.226E+03 -.279E+03 0.666E+01 -.115E+02 0.366E+02 -.634E+01 0.183E-02 0.245E-02 0.615E-03
0.185E+03 0.281E+02 0.140E+02 -.197E+03 -.552E+02 -.104E+02 0.121E+02 0.272E+02 -.355E+01 0.559E-03 -.135E-03 0.111E-02
-----------------------------------------------------------------------------------------------
0.219E+02 -.641E+02 0.102E+02 0.568E-13 0.426E-13 -.355E-14 -.219E+02 0.641E+02 -.102E+02 -.158E-03 0.441E-02 0.782E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.25463 9.66695 10.23878 0.090293 0.016196 0.015414
7.21399 11.35393 9.29067 -0.052836 0.075571 -0.188514
7.18321 12.71872 9.70297 -0.068193 0.022987 -0.011636
4.68755 7.75176 11.47677 0.081148 -0.045885 -0.018838
8.43200 10.47671 9.53529 -0.104949 -0.024883 0.038034
4.05528 11.48170 10.34727 0.082258 -0.138935 -0.028302
6.84915 11.21711 8.25256 -0.005411 0.019781 0.156938
6.73027 13.50272 9.08884 -0.091870 -0.122582 0.147910
7.61015 13.01608 10.66143 0.088821 0.063929 0.006579
4.86324 6.75803 11.91322 -0.008241 -0.012481 0.007003
4.32909 8.43625 12.26240 0.012294 -0.023080 -0.026301
3.90873 7.67701 10.70271 -0.012140 -0.006777 0.001132
24.63808 9.97849 9.70408 0.000678 0.000461 -0.002123
9.01604 10.33977 8.61127 0.075399 -0.110556 0.005611
9.09193 10.86825 10.32790 -0.016893 0.077792 -0.055122
2.96556 11.32743 10.30277 0.026431 0.045746 -0.069041
4.29294 12.00900 11.28447 0.015467 0.075630 -0.054776
4.37616 12.09483 9.49120 0.021525 0.016230 -0.003010
5.93057 8.18547 10.92425 -0.066757 0.047412 0.012998
7.87542 9.21849 9.95496 -0.036345 -0.078070 -0.011319
4.66252 10.19229 10.34718 -0.030680 0.101515 0.077365
-----------------------------------------------------------------------------------
total drift: -0.021881 -0.009195 0.040431
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.0244198404 eV
energy without entropy= -111.0302177458 energy(sigma->0) = -111.02635248
d Force = 0.1607631E-04[-0.891E-07, 0.322E-04] d Energy = 0.4044816E-04-0.244E-04
d Force = 0.1215032E+00[ 0.122E+00, 0.121E+00] d Ewald = 0.1215032E+00 0.771E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2113164E-02 (-0.9799386E-01)
number of electron 53.9999983 magnetization 1.9999997
augmentation part 2.4265034 magnetization 0.0494007
free energy = -0.111026527855E+03 energy without entropy= -0.111032325760E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 2) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2830243E-02 (-0.2073869E-02)
number of electron 53.9999983 magnetization 1.9999997
augmentation part 2.4253183 magnetization 0.0494341
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8746
0.8746
free energy = -0.111029358098E+03 energy without entropy= -0.111035156003E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1068323E-02 (-0.7753831E-04)
number of electron 53.9999983 magnetization 1.9999998
augmentation part 2.4254004 magnetization 0.0493139
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2331
0.7952 1.6709
free energy = -0.111030426421E+03 energy without entropy= -0.111036224326E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.3136413E-03 (-0.4920914E-04)
number of electron 53.9999983 magnetization 1.9999998
augmentation part 2.4258078 magnetization 0.0492454
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2430
2.2325 0.8710 0.6254
free energy = -0.111030112779E+03 energy without entropy= -0.111035910685E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.7633585E-03 (-0.9933991E-05)
number of electron 53.9999983 magnetization 1.9999998
augmentation part 2.4257510 magnetization 0.0492543
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1274
2.3163 0.7832 0.7832 0.6267
free energy = -0.111030876138E+03 energy without entropy= -0.111036674043E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 6) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2969629E-04 (-0.2236307E-05)
number of electron 53.9999983 magnetization 1.9999998
augmentation part 2.4256047 magnetization 0.0492693
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1541
2.3703 1.0561 1.0561 0.6967 0.5915
free energy = -0.111030905834E+03 energy without entropy= -0.111036703739E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 7) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.4908581E-04 (-0.4159521E-06)
number of electron 53.9999983 magnetization 1.9999998
augmentation part 2.4255938 magnetization 0.0492798
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1760
2.3689 1.2197 1.2197 0.8965 0.7592 0.5917
free energy = -0.111030954920E+03 energy without entropy= -0.111036752825E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 8) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.3813150E-04 (-0.2416559E-06)
number of electron 53.9999983 magnetization 1.9999998
augmentation part 2.4255923 magnetization 0.0492858
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2096
2.4615 1.7004 1.0401 0.9908 0.9908 0.6814 0.6027
free energy = -0.111030993051E+03 energy without entropy= -0.111036790957E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 9) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3759636E-04 (-0.9221839E-07)
number of electron 53.9999983 magnetization 1.9999998
augmentation part 2.4256008 magnetization 0.0492870
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1980
2.5073 1.5234 1.5234 0.8960 0.8960 0.9607 0.6103 0.6673
free energy = -0.111031030648E+03 energy without entropy= -0.111036828553E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 10) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.2321846E-04 (-0.5913338E-07)
number of electron 53.9999983 magnetization 1.9999998
augmentation part 2.4256094 magnetization 0.0492873
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2513
2.5703 1.8499 1.5241 1.4251 0.9304 0.9304 0.7581 0.6190 0.6541
free energy = -0.111031053866E+03 energy without entropy= -0.111036851772E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 11) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2737455E-04 (-0.7123708E-07)
number of electron 53.9999983 magnetization 1.9999998
augmentation part 2.4256106 magnetization 0.0492881
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3129
3.0105 2.3617 1.5471 1.5471 0.9097 0.9097 0.8940 0.6277 0.6277 0.6937
free energy = -0.111031081241E+03 energy without entropy= -0.111036879146E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 12) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1169464E-04 (-0.3960256E-07)
number of electron 53.9999983 magnetization 1.9999998
augmentation part 2.4256101 magnetization 0.0492886
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3596
3.4184 2.3780 1.7484 1.7484 0.9644 0.9644 0.9127 0.9127 0.6195 0.6195
0.6691
free energy = -0.111031092935E+03 energy without entropy= -0.111036890841E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 13) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.5892700E-05 (-0.3548426E-07)
number of electron 53.9999983 magnetization 1.9999998
augmentation part 2.4256101 magnetization 0.0492886
free energy = -0.111031098828E+03 energy without entropy= -0.111036896733E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.4380 2 -58.8029 3 -58.4603 4 -59.3353 5 -59.6754
6 -59.7418 7 -42.0273 8 -41.9164 9 -41.9048 10 -41.6721
11 -41.6680 12 -41.6423 13 -19.1508 14 -41.8706 15 -41.8673
16 -42.0421 17 -42.0420 18 -42.0317 19 -80.3054 20 -80.2371
21 -80.6552
E-fermi : -3.8500 XC(G=0): -0.2572 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6060 1.00000
2 -25.0881 1.00000
3 -24.6293 1.00000
4 -19.1326 1.00000
5 -17.1302 1.00000
6 -16.7359 1.00000
7 -16.1868 1.00000
8 -14.4029 1.00000
9 -12.8846 1.00000
10 -12.0750 1.00000
11 -11.8144 1.00000
12 -11.1315 1.00000
13 -11.0668 1.00000
14 -11.0043 1.00000
15 -10.5805 1.00000
16 -10.3999 1.00000
17 -10.1431 1.00000
18 -9.8037 1.00000
19 -8.8111 1.00000
20 -8.4519 1.00000
21 -7.7010 1.00000
22 -7.5374 1.00000
23 -7.3637 1.00000
24 -7.1097 1.00000
25 -6.8878 1.00000
26 -6.6061 1.00000
27 -6.3357 1.00000
28 -4.0184 1.00000
29 -1.7581 -0.00000
30 -1.3256 -0.00000
31 -0.4954 -0.00000
32 -0.2199 -0.00000
33 -0.0520 -0.00000
34 0.0175 -0.00000
35 0.0476 -0.00000
36 0.2078 -0.00000
37 0.2788 -0.00000
38 0.2808 -0.00000
39 0.3348 -0.00000
40 0.3548 -0.00000
41 0.3777 -0.00000
42 0.3957 -0.00000
43 0.4133 -0.00000
44 0.4677 -0.00000
45 0.5087 -0.00000
46 0.5452 -0.00000
47 0.5673 -0.00000
48 0.5953 -0.00000
49 0.6131 -0.00000
50 0.6480 -0.00000
51 0.6685 -0.00000
52 0.6870 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5532 1.00000
2 -25.0268 1.00000
3 -24.6006 1.00000
4 -18.9229 1.00000
5 -17.0973 1.00000
6 -16.6777 1.00000
7 -15.9688 1.00000
8 -14.1860 1.00000
9 -12.8378 1.00000
10 -12.0190 1.00000
11 -11.7605 1.00000
12 -11.1012 1.00000
13 -11.0194 1.00000
14 -10.9272 1.00000
15 -10.5670 1.00000
16 -10.3685 1.00000
17 -10.0695 1.00000
18 -9.7486 1.00000
19 -8.7257 1.00000
20 -8.2564 1.00000
21 -7.6319 1.00000
22 -7.2561 1.00000
23 -7.0697 1.00000
24 -6.8179 1.00000
25 -6.4072 1.00000
26 -6.2191 1.00000
27 -2.7702 -0.00000
28 -1.4187 -0.00000
29 -0.9913 -0.00000
30 -0.4155 -0.00000
31 -0.1738 -0.00000
32 -0.0055 -0.00000
33 0.0859 -0.00000
34 0.1164 -0.00000
35 0.2237 -0.00000
36 0.3010 -0.00000
37 0.3406 -0.00000
38 0.3935 -0.00000
39 0.4116 -0.00000
40 0.4722 -0.00000
41 0.5110 -0.00000
42 0.5138 -0.00000
43 0.5343 -0.00000
44 0.5445 -0.00000
45 0.5895 -0.00000
46 0.6169 -0.00000
47 0.6514 -0.00000
48 0.6554 -0.00000
49 0.6660 -0.00000
50 0.7173 -0.00000
51 0.7612 -0.00000
52 0.7845 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.703 27.498 0.003 -0.003 -0.002 0.005 -0.005 -0.004
27.498 38.380 0.004 -0.004 -0.003 0.006 -0.007 -0.006
0.003 0.004 4.358 0.003 0.002 8.130 0.005 0.004
-0.003 -0.004 0.003 4.365 0.002 0.005 8.143 0.004
-0.002 -0.003 0.002 0.002 4.356 0.004 0.004 8.128
0.005 0.006 8.130 0.005 0.004 15.179 0.010 0.007
-0.005 -0.007 0.005 8.143 0.004 0.010 15.203 0.007
-0.004 -0.006 0.004 0.004 8.128 0.007 0.007 15.175
pseudopotential strength for first ion, spin component: 2
19.671 27.453 -0.004 -0.001 -0.005 -0.008 -0.001 -0.009
27.453 38.318 -0.006 -0.001 -0.007 -0.011 -0.001 -0.013
-0.004 -0.006 4.343 0.002 -0.001 8.103 0.005 -0.001
-0.001 -0.001 0.002 4.348 0.001 0.005 8.112 0.001
-0.005 -0.007 -0.001 0.001 4.348 -0.001 0.001 8.112
-0.008 -0.011 8.103 0.005 -0.001 15.129 0.008 -0.003
-0.001 -0.001 0.005 8.112 0.001 0.008 15.146 0.003
-0.009 -0.013 -0.001 0.001 8.112 -0.003 0.003 15.146
total augmentation occupancy for first ion, spin component: 1
9.524 -4.941 -1.713 0.673 -0.573 0.635 -0.252 0.196
-4.941 2.896 1.148 -0.436 0.414 -0.380 0.147 -0.122
-1.713 1.148 4.597 -1.072 -0.668 -1.407 0.382 0.257
0.673 -0.436 -1.072 2.240 -0.880 0.382 -0.573 0.314
-0.573 0.414 -0.668 -0.880 6.153 0.257 0.313 -2.025
0.635 -0.380 -1.407 0.382 0.257 0.462 -0.138 -0.094
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0.196 -0.122 0.257 0.314 -2.025 -0.094 -0.114 0.696
total augmentation occupancy for first ion, spin component: 2
0.371 -0.309 -0.046 0.015 -0.019 -0.015 0.006 -0.005
-0.309 0.318 0.120 -0.042 0.046 0.006 -0.003 0.001
-0.046 0.120 0.130 -0.025 0.028 -0.016 0.001 0.004
0.015 -0.042 -0.025 0.076 -0.008 0.001 -0.014 0.002
-0.019 0.046 0.028 -0.008 0.065 0.004 0.002 -0.025
-0.015 0.006 -0.016 0.001 0.004 0.005 -0.001 -0.002
0.006 -0.003 0.001 -0.014 0.002 -0.001 0.003 -0.001
-0.005 0.001 0.004 0.002 -0.025 -0.002 -0.001 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1358.62566 2606.73206 535.57713 62.05395 -660.39621 -555.89897
Hartree 1876.83713 3070.15979 1470.06361 83.02304 -520.61304 -447.02068
E(xc) -214.61628 -214.10297 -215.36560 -0.11659 -0.26937 -0.05699
Local -3798.35004 -6234.28318 -2585.22200 -143.16216 1176.29239 999.82104
n-local -87.22885 -88.38395 -97.57824 0.56591 -3.50899 -3.80396
augment 13.46283 13.61698 15.91408 -0.30615 0.76712 0.93500
Kinetic 846.74112 842.64175 872.15365 -2.22060 7.95454 6.24448
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5842766 -2.6753829 -3.5132300 -0.1626008 0.2264455 0.2199189
in kB -0.4785539 -0.3572032 -0.4690681 -0.0217096 0.0302338 0.0293624
external PRESSURE = -0.4349417 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.818E+01 -.193E+02 0.167E+02 0.925E+01 0.184E+02 -.156E+02 -.113E+01 0.977E+00 -.103E+01 0.181E-03 -.145E-03 -.116E-03
-.595E+01 -.805E+02 0.941E+02 0.549E+01 0.799E+02 -.928E+02 0.466E+00 0.625E+00 -.137E+01 0.313E-03 -.205E-03 -.875E-04
-.342E+02 -.203E+03 -.662E+01 0.347E+02 0.204E+03 0.644E+01 -.553E+00 -.106E+01 0.188E+00 0.402E-03 -.273E-04 -.114E-03
0.152E+03 0.148E+03 -.104E+03 -.158E+03 -.150E+03 0.107E+03 0.581E+01 0.208E+01 -.252E+01 0.168E-03 -.144E-03 -.116E-03
-.222E+03 -.612E+02 0.565E+02 0.225E+03 0.663E+02 -.582E+02 -.348E+01 -.502E+01 0.167E+01 0.349E-03 -.243E-03 -.648E-04
0.161E+03 -.167E+03 -.604E+01 -.164E+03 0.173E+03 0.587E+01 0.290E+01 -.619E+01 0.156E+00 0.276E-03 -.357E-03 -.973E-04
0.155E+02 -.771E+01 0.864E+02 -.173E+02 0.709E+01 -.914E+02 0.178E+01 0.633E+00 0.506E+01 0.659E-04 -.445E-04 -.528E-04
0.168E+02 -.698E+02 0.358E+02 -.193E+02 0.738E+02 -.388E+02 0.234E+01 -.410E+01 0.316E+01 0.828E-04 0.167E-04 -.500E-04
-.322E+02 -.485E+02 -.547E+02 0.345E+02 0.501E+02 0.597E+02 -.231E+01 -.157E+01 -.495E+01 0.112E-03 -.506E-05 -.408E-05
0.735E+01 0.775E+02 -.387E+02 -.644E+01 -.827E+02 0.410E+02 -.910E+00 0.514E+01 -.226E+01 0.623E-04 -.902E-04 -.674E-05
0.424E+02 -.128E+02 -.700E+02 -.443E+02 0.163E+02 0.740E+02 0.186E+01 -.349E+01 -.398E+01 0.478E-04 -.276E-04 -.213E-04
0.695E+02 0.347E+02 0.332E+02 -.735E+02 -.351E+02 -.371E+02 0.400E+01 0.342E+00 0.395E+01 0.353E-04 -.406E-04 -.508E-04
0.430E+01 0.306E-01 0.249E+00 -.430E+01 -.312E-01 -.249E+00 0.146E-02 0.680E-03 0.110E-03 -.228E-04 -.208E-05 -.284E-05
-.659E+02 0.435E+01 0.663E+02 0.689E+02 -.514E+01 -.710E+02 -.301E+01 0.663E+00 0.469E+01 0.999E-04 -.514E-04 -.336E-04
-.752E+02 -.284E+02 -.450E+02 0.787E+02 0.305E+02 0.490E+02 -.343E+01 -.197E+01 -.402E+01 0.122E-03 -.377E-04 0.794E-05
0.873E+02 -.120E+02 0.305E+01 -.928E+02 0.113E+02 -.335E+01 0.557E+01 0.773E+00 0.228E+00 0.607E-04 -.501E-04 -.374E-04
0.135E+02 -.548E+02 -.617E+02 -.123E+02 0.577E+02 0.664E+02 -.118E+01 -.273E+01 -.476E+01 0.643E-04 -.558E-04 -.496E-04
0.161E+02 -.577E+02 0.513E+02 -.144E+02 0.609E+02 -.557E+02 -.164E+01 -.316E+01 0.435E+01 0.573E-04 -.429E-04 -.389E-04
-.907E+02 0.224E+03 -.577E+02 0.120E+03 -.242E+03 0.564E+02 -.297E+02 0.181E+02 0.134E+01 0.614E-03 -.933E-04 -.364E-03
-.214E+03 0.242E+03 -.698E+00 0.226E+03 -.278E+03 0.703E+01 -.116E+02 0.365E+02 -.636E+01 0.584E-03 -.294E-03 -.194E-03
0.184E+03 0.285E+02 0.120E+02 -.196E+03 -.558E+02 -.810E+01 0.120E+02 0.273E+02 -.386E+01 0.374E-03 -.451E-03 -.324E-03
-----------------------------------------------------------------------------------------------
0.223E+02 -.639E+02 0.104E+02 0.568E-13 -.213E-13 0.497E-13 -.223E+02 0.639E+02 -.103E+02 0.405E-02 -.239E-02 -.182E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.25668 9.66519 10.23955 -0.066713 0.059053 0.042087
7.21431 11.35552 9.28929 0.002522 0.059284 -0.093184
7.17646 12.71846 9.70583 0.010284 -0.096771 0.011488
4.68726 7.74806 11.47720 0.036552 0.007355 -0.029869
8.43399 10.47702 9.53436 -0.190572 -0.008683 -0.008988
4.05750 11.48375 10.34468 0.061026 -0.071109 -0.016322
6.84780 11.21597 8.25576 -0.036556 0.016382 0.064142
6.71478 13.49853 9.09882 -0.129083 -0.047766 0.100900
7.62093 13.01290 10.65647 0.076891 0.088117 0.025751
4.86309 6.75674 11.91398 0.005923 -0.075830 0.021055
4.32954 8.43148 12.26137 -0.025606 0.009398 0.023344
3.90912 7.67481 10.70346 -0.037221 -0.020658 -0.014744
24.63815 9.97853 9.70387 0.000967 0.000275 -0.002422
9.01888 10.34144 8.61003 0.050629 -0.131757 0.014626
9.09425 10.86782 10.32409 0.009987 0.098964 -0.001444
2.96801 11.33165 10.29717 0.007489 0.042257 -0.067864
4.29240 12.01583 11.27977 0.013420 0.080269 -0.046024
4.38009 12.09532 9.48821 0.029107 0.010250 -0.014906
5.92586 8.18630 10.92699 0.068358 0.058643 -0.046061
7.87519 9.21924 9.95684 0.037213 -0.085036 -0.027482
4.66222 10.19641 10.35325 0.075383 0.007363 0.065915
-----------------------------------------------------------------------------------
total drift: -0.027962 -0.005005 0.047194
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.0310988281 eV
energy without entropy= -111.0368967334 energy(sigma->0) = -111.03303146
d Force = 0.6647626E-02[ 0.480E-02, 0.850E-02] d Energy = 0.6678988E-02-0.314E-04
d Force =-0.4443009E+00[-0.419E+00,-0.470E+00] d Ewald =-0.4443339E+00 0.330E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.006679 1 .order -0.006648 -0.008496 -0.004800
(g-gl).g = 0.139E-01 g.g = 0.129E-01 gl.gl = 0.190E-01
g(Force) = 0.129E-01 g(Stress)= 0.000E+00 ortho =-0.267E-05
gamma = 0.73233
trial = 0.65846
opt step = 1.51362 (harmonic = 1.51362) maximal distance =0.02479011
next E = -111.034184 (d E = -0.00976)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.3553109E-02 (-0.1653324E+00)
number of electron 53.9999996 magnetization 1.9999998
augmentation part 2.4294382 magnetization 0.0493524
free energy = -0.111027539826E+03 energy without entropy= -0.111033337731E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4284530E-02 (-0.3480933E-02)
number of electron 53.9999996 magnetization 1.9999998
augmentation part 2.4280296 magnetization 0.0493982
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8756
0.8756
free energy = -0.111031824356E+03 energy without entropy= -0.111037622261E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 3) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.1438488E-02 (-0.1276649E-03)
number of electron 53.9999996 magnetization 1.9999998
augmentation part 2.4280962 magnetization 0.0492549
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2359
0.7946 1.6772
free energy = -0.111033262844E+03 energy without entropy= -0.111039060749E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.4511401E-03 (-0.8148398E-04)
number of electron 53.9999996 magnetization 1.9999998
augmentation part 2.4285952 magnetization 0.0491704
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2452
2.2379 0.8727 0.6251
free energy = -0.111032811704E+03 energy without entropy= -0.111038609609E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 5) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.1092096E-02 (-0.1645585E-04)
number of electron 53.9999996 magnetization 1.9999998
augmentation part 2.4285329 magnetization 0.0491853
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1265
2.3190 0.7802 0.7802 0.6267
free energy = -0.111033903800E+03 energy without entropy= -0.111039701705E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.4393266E-04 (-0.3795934E-05)
number of electron 53.9999996 magnetization 1.9999998
augmentation part 2.4283470 magnetization 0.0492023
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1488
2.3671 1.0468 1.0468 0.6937 0.5897
free energy = -0.111033947732E+03 energy without entropy= -0.111039745638E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 7) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.6743382E-04 (-0.6129151E-06)
number of electron 53.9999996 magnetization 1.9999998
augmentation part 2.4283387 magnetization 0.0492148
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1736
2.3666 1.2128 1.2128 0.9032 0.7567 0.5895
free energy = -0.111034015166E+03 energy without entropy= -0.111039813071E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 8) ---------------------------------------
eigenvalue-minimisations : 172
total energy-change (2. order) :-0.5491399E-04 (-0.3898331E-06)
number of electron 53.9999996 magnetization 1.9999998
augmentation part 2.4283375 magnetization 0.0492229
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2066
2.4660 1.7261 1.0316 0.9720 0.9720 0.6786 0.5999
free energy = -0.111034070080E+03 energy without entropy= -0.111039867985E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 9) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.5042449E-04 (-0.1454922E-06)
number of electron 53.9999996 magnetization 1.9999998
augmentation part 2.4283456 magnetization 0.0492243
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1851
2.5088 1.4807 1.4807 0.9714 0.8837 0.8837 0.6079 0.6636
free energy = -0.111034120505E+03 energy without entropy= -0.111039918410E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 10) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.3151974E-04 (-0.8617750E-07)
number of electron 53.9999996 magnetization 1.9999998
augmentation part 2.4283554 magnetization 0.0492248
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2407
2.5652 1.8699 1.4344 1.4344 0.9223 0.9223 0.7529 0.6182 0.6467
free energy = -0.111034152024E+03 energy without entropy= -0.111039949930E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 11) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.3900077E-04 (-0.1166663E-06)
number of electron 53.9999996 magnetization 1.9999998
augmentation part 2.4283572 magnetization 0.0492258
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3074
3.0228 2.3672 1.5272 1.5272 0.9013 0.9013 0.8922 0.6887 0.6228 0.6228
free energy = -0.111034191025E+03 energy without entropy= -0.111039988930E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 12) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1744508E-04 (-0.6915948E-07)
number of electron 53.9999996 magnetization 1.9999998
augmentation part 2.4283574 magnetization 0.0492266
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3504
3.4246 2.3781 1.7136 1.7136 0.9432 0.9432 0.9209 0.9209 0.6672 0.6145
0.6145
free energy = -0.111034208470E+03 energy without entropy= -0.111040006375E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 13) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.9734888E-05 (-0.6029580E-07)
number of electron 53.9999996 magnetization 1.9999998
augmentation part 2.4283574 magnetization 0.0492266
free energy = -0.111034218205E+03 energy without entropy= -0.111040016110E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.4447 2 -58.8063 3 -58.4540 4 -59.3263 5 -59.6950
6 -59.7150 7 -42.0657 8 -41.9548 9 -41.9066 10 -41.6940
11 -41.6739 12 -41.6456 13 -19.1421 14 -41.8845 15 -41.9089
16 -42.0213 17 -42.0126 18 -42.0101 19 -80.3128 20 -80.2665
21 -80.6337
E-fermi : -3.8322 XC(G=0): -0.2577 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6116 1.00000
2 -25.0973 1.00000
3 -24.6551 1.00000
4 -19.1358 1.00000
5 -17.1161 1.00000
6 -16.7401 1.00000
7 -16.2053 1.00000
8 -14.4193 1.00000
9 -12.8912 1.00000
10 -12.0817 1.00000
11 -11.8233 1.00000
12 -11.1307 1.00000
13 -11.0638 1.00000
14 -10.9982 1.00000
15 -10.5919 1.00000
16 -10.4196 1.00000
17 -10.1593 1.00000
18 -9.8422 1.00000
19 -8.8237 1.00000
20 -8.4522 1.00000
21 -7.6902 1.00000
22 -7.5362 1.00000
23 -7.3519 1.00000
24 -7.0998 1.00000
25 -6.8802 1.00000
26 -6.6120 1.00000
27 -6.3515 1.00000
28 -4.0005 1.00000
29 -1.7497 -0.00000
30 -1.3419 -0.00000
31 -0.4895 -0.00000
32 -0.2136 -0.00000
33 -0.0525 -0.00000
34 0.0218 -0.00000
35 0.0488 -0.00000
36 0.2073 -0.00000
37 0.2789 -0.00000
38 0.2825 -0.00000
39 0.3372 -0.00000
40 0.3552 -0.00000
41 0.3773 -0.00000
42 0.3972 -0.00000
43 0.4141 -0.00000
44 0.4672 -0.00000
45 0.5076 -0.00000
46 0.5465 -0.00000
47 0.5663 -0.00000
48 0.5958 -0.00000
49 0.6130 -0.00000
50 0.6466 -0.00000
51 0.6688 -0.00000
52 0.6864 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5590 1.00000
2 -25.0343 1.00000
3 -24.6249 1.00000
4 -18.9287 1.00000
5 -17.0820 1.00000
6 -16.6800 1.00000
7 -15.9939 1.00000
8 -14.2013 1.00000
9 -12.8443 1.00000
10 -12.0252 1.00000
11 -11.7685 1.00000
12 -11.0987 1.00000
13 -11.0108 1.00000
14 -10.9281 1.00000
15 -10.5783 1.00000
16 -10.3863 1.00000
17 -10.0882 1.00000
18 -9.7874 1.00000
19 -8.7393 1.00000
20 -8.2529 1.00000
21 -7.6207 1.00000
22 -7.2462 1.00000
23 -7.0595 1.00000
24 -6.8058 1.00000
25 -6.4127 1.00000
26 -6.2332 1.00000
27 -2.7649 -0.00000
28 -1.4091 -0.00000
29 -0.9980 -0.00000
30 -0.4098 -0.00000
31 -0.1672 -0.00000
32 -0.0072 -0.00000
33 0.0902 -0.00000
34 0.1146 -0.00000
35 0.2228 -0.00000
36 0.3010 -0.00000
37 0.3376 -0.00000
38 0.3962 -0.00000
39 0.4115 -0.00000
40 0.4701 -0.00000
41 0.5105 -0.00000
42 0.5135 -0.00000
43 0.5324 -0.00000
44 0.5434 -0.00000
45 0.5870 -0.00000
46 0.6146 -0.00000
47 0.6506 -0.00000
48 0.6553 -0.00000
49 0.6655 -0.00000
50 0.7156 -0.00000
51 0.7597 -0.00000
52 0.7833 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.704 27.498 0.002 -0.003 -0.002 0.004 -0.005 -0.004
27.498 38.381 0.003 -0.004 -0.003 0.006 -0.007 -0.005
0.002 0.003 4.358 0.003 0.002 8.130 0.005 0.004
-0.003 -0.004 0.003 4.365 0.002 0.005 8.143 0.004
-0.002 -0.003 0.002 0.002 4.356 0.004 0.004 8.128
0.004 0.006 8.130 0.005 0.004 15.180 0.010 0.007
-0.005 -0.007 0.005 8.143 0.004 0.010 15.203 0.007
-0.004 -0.005 0.004 0.004 8.128 0.007 0.007 15.175
pseudopotential strength for first ion, spin component: 2
19.671 27.453 -0.004 -0.000 -0.004 -0.008 -0.001 -0.008
27.453 38.319 -0.006 -0.000 -0.006 -0.012 -0.001 -0.011
-0.004 -0.006 4.343 0.002 -0.001 8.103 0.005 -0.001
-0.000 -0.000 0.002 4.347 0.001 0.005 8.112 0.001
-0.004 -0.006 -0.001 0.001 4.348 -0.001 0.001 8.112
-0.008 -0.012 8.103 0.005 -0.001 15.129 0.008 -0.002
-0.001 -0.001 0.005 8.112 0.001 0.008 15.145 0.003
-0.008 -0.011 -0.001 0.001 8.112 -0.002 0.003 15.145
total augmentation occupancy for first ion, spin component: 1
9.501 -4.931 -1.736 0.682 -0.492 0.642 -0.254 0.165
-4.931 2.894 1.163 -0.444 0.365 -0.384 0.148 -0.103
-1.736 1.163 4.581 -1.068 -0.656 -1.402 0.380 0.252
0.682 -0.444 -1.068 2.242 -0.895 0.381 -0.574 0.320
-0.492 0.365 -0.656 -0.895 6.132 0.252 0.319 -2.017
0.642 -0.384 -1.402 0.381 0.252 0.461 -0.138 -0.092
-0.254 0.148 0.380 -0.574 0.319 -0.138 0.161 -0.116
0.165 -0.103 0.252 0.320 -2.017 -0.092 -0.116 0.693
total augmentation occupancy for first ion, spin component: 2
0.378 -0.316 -0.048 0.016 -0.017 -0.015 0.007 -0.005
-0.316 0.325 0.121 -0.044 0.044 0.006 -0.003 0.002
-0.048 0.121 0.131 -0.027 0.027 -0.016 0.001 0.004
0.016 -0.044 -0.027 0.078 -0.009 0.001 -0.014 0.002
-0.017 0.044 0.027 -0.009 0.065 0.004 0.002 -0.026
-0.015 0.006 -0.016 0.001 0.004 0.005 -0.001 -0.002
0.007 -0.003 0.001 -0.014 0.002 -0.001 0.003 -0.001
-0.005 0.002 0.004 0.002 -0.026 -0.002 -0.001 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1359.74256 2607.32498 534.36750 61.92506 -661.80234 -555.46626
Hartree 1876.83356 3071.00815 1469.46425 82.57967 -521.37927 -447.04623
E(xc) -214.65348 -214.15419 -215.42770 -0.11931 -0.27229 -0.05230
Local -3799.20346 -6235.63823 -2583.48970 -142.49892 1178.24343 999.63582
n-local -87.41987 -88.57449 -97.68436 0.63947 -3.54276 -3.82666
augment 13.47518 13.62567 15.91371 -0.32002 0.78313 0.93437
Kinetic 846.81104 842.93967 872.70839 -2.42297 8.28172 6.11420
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4703049 -2.5242996 -3.2037660 -0.2170155 0.3116215 0.2929306
in kB -0.4633370 -0.3370313 -0.4277501 -0.0289748 0.0416061 0.0391106
external PRESSURE = -0.4093728 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.742E+01 -.189E+02 0.171E+02 0.856E+01 0.180E+02 -.161E+02 -.141E+01 0.101E+01 -.923E+00 0.193E-03 -.155E-03 -.130E-03
-.710E+01 -.801E+02 0.944E+02 0.672E+01 0.796E+02 -.931E+02 0.451E+00 0.540E+00 -.127E+01 0.379E-03 -.230E-03 -.106E-03
-.332E+02 -.203E+03 -.738E+01 0.338E+02 0.204E+03 0.726E+01 -.415E+00 -.116E+01 0.176E+00 0.499E-03 -.312E-04 -.133E-03
0.153E+03 0.149E+03 -.104E+03 -.159E+03 -.151E+03 0.106E+03 0.584E+01 0.216E+01 -.255E+01 0.240E-03 -.156E-03 -.152E-03
-.221E+03 -.607E+02 0.570E+02 0.224E+03 0.657E+02 -.587E+02 -.352E+01 -.503E+01 0.166E+01 0.439E-03 -.258E-03 -.868E-04
0.161E+03 -.168E+03 -.496E+01 -.164E+03 0.174E+03 0.476E+01 0.288E+01 -.614E+01 0.200E+00 0.416E-03 -.488E-03 -.115E-03
0.157E+02 -.749E+01 0.866E+02 -.176E+02 0.684E+01 -.917E+02 0.182E+01 0.663E+00 0.512E+01 0.826E-04 -.525E-04 -.647E-04
0.176E+02 -.699E+02 0.354E+02 -.202E+02 0.741E+02 -.386E+02 0.244E+01 -.413E+01 0.316E+01 0.109E-03 0.158E-04 -.592E-04
-.333E+02 -.484E+02 -.543E+02 0.358E+02 0.500E+02 0.592E+02 -.244E+01 -.154E+01 -.490E+01 0.137E-03 -.846E-05 -.790E-05
0.728E+01 0.777E+02 -.388E+02 -.634E+01 -.830E+02 0.411E+02 -.917E+00 0.517E+01 -.229E+01 0.847E-04 -.103E-03 -.126E-04
0.426E+02 -.128E+02 -.701E+02 -.445E+02 0.164E+02 0.742E+02 0.187E+01 -.352E+01 -.401E+01 0.722E-04 -.322E-04 -.362E-04
0.696E+02 0.346E+02 0.333E+02 -.736E+02 -.350E+02 -.373E+02 0.401E+01 0.329E+00 0.396E+01 0.594E-04 -.439E-04 -.591E-04
0.430E+01 0.309E-01 0.249E+00 -.430E+01 -.315E-01 -.249E+00 0.136E-02 0.671E-03 0.966E-04 -.355E-04 -.332E-05 -.357E-05
-.658E+02 0.428E+01 0.662E+02 0.688E+02 -.508E+01 -.709E+02 -.301E+01 0.644E+00 0.468E+01 0.122E-03 -.599E-04 -.436E-04
-.754E+02 -.285E+02 -.448E+02 0.789E+02 0.306E+02 0.489E+02 -.347E+01 -.198E+01 -.404E+01 0.150E-03 -.426E-04 0.130E-04
0.873E+02 -.122E+02 0.340E+01 -.929E+02 0.114E+02 -.371E+01 0.558E+01 0.758E+00 0.248E+00 0.105E-03 -.678E-04 -.457E-04
0.137E+02 -.552E+02 -.614E+02 -.125E+02 0.580E+02 0.662E+02 -.116E+01 -.276E+01 -.474E+01 0.953E-04 -.809E-04 -.717E-04
0.160E+02 -.576E+02 0.515E+02 -.144E+02 0.607E+02 -.559E+02 -.165E+01 -.315E+01 0.435E+01 0.849E-04 -.646E-04 -.398E-04
-.909E+02 0.223E+03 -.574E+02 0.121E+03 -.240E+03 0.560E+02 -.296E+02 0.178E+02 0.130E+01 0.740E-03 -.806E-04 -.436E-03
-.214E+03 0.241E+03 -.118E+01 0.226E+03 -.278E+03 0.751E+01 -.117E+02 0.364E+02 -.638E+01 0.715E-03 -.335E-03 -.225E-03
0.183E+03 0.289E+02 0.945E+01 -.195E+03 -.565E+02 -.513E+01 0.117E+02 0.274E+02 -.426E+01 0.497E-03 -.514E-03 -.382E-03
-----------------------------------------------------------------------------------------------
0.227E+02 -.635E+02 0.106E+02 0.284E-13 0.185E-12 -.124E-13 -.227E+02 0.635E+02 -.105E+02 0.519E-02 -.279E-02 -.220E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.25935 9.66289 10.24054 -0.268131 0.111750 0.077274
7.21473 11.35759 9.28749 0.072816 0.041387 0.030308
7.16771 12.71813 9.70953 0.121868 -0.246238 0.051603
4.68687 7.74325 11.47775 -0.024009 0.070815 -0.047705
8.43659 10.47743 9.53314 -0.300832 0.012144 -0.069740
4.06037 11.48640 10.34132 0.037139 0.016543 -0.000552
6.84605 11.21451 8.25992 -0.078952 0.010626 -0.057372
6.69465 13.49308 9.11178 -0.177148 0.047700 0.044080
7.63494 13.00877 10.65002 0.053751 0.117559 0.037466
4.86291 6.75508 11.91498 0.024380 -0.158835 0.040492
4.33012 8.42528 12.26004 -0.075929 0.052098 0.089337
3.90963 7.67196 10.70443 -0.070457 -0.038333 -0.034950
24.63824 9.97859 9.70360 0.000898 0.000304 -0.002221
9.02256 10.34362 8.60842 0.018270 -0.159188 0.026771
9.09725 10.86726 10.31916 0.045263 0.127235 0.069932
2.97118 11.33712 10.28990 -0.017065 0.037915 -0.066099
4.29170 12.02470 11.27367 0.010235 0.086056 -0.035132
4.38519 12.09596 9.48433 0.038493 0.002247 -0.029519
5.91974 8.18737 10.93054 0.245340 0.075834 -0.124847
7.87489 9.22021 9.95929 0.134002 -0.094058 -0.049662
4.66183 10.20177 10.36115 0.210069 -0.113559 0.050537
-----------------------------------------------------------------------------------
total drift: -0.026537 -0.005392 0.043028
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.0342182050 eV
energy without entropy= -111.0400161104 energy(sigma->0) = -111.03615084
d Force = 0.3128444E-02[ 0.234E-04, 0.623E-02] d Energy = 0.3119377E-02 0.907E-05
d Force =-0.5002823E+00[-0.457E+00,-0.544E+00] d Ewald =-0.5003421E+00 0.597E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2090057E-02 (-0.2211601E-01)
number of electron 53.9999999 magnetization 1.9999998
augmentation part 2.4283102 magnetization 0.0491904
free energy = -0.111036298527E+03 energy without entropy= -0.111042096433E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 2) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1154488E-02 (-0.4393956E-03)
number of electron 53.9999999 magnetization 1.9999998
augmentation part 2.4282425 magnetization 0.0491777
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8963
0.8963
free energy = -0.111037453016E+03 energy without entropy= -0.111043250921E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.4116052E-03 (-0.1649872E-04)
number of electron 53.9999999 magnetization 1.9999998
augmentation part 2.4282751 magnetization 0.0491104
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3112
0.7742 1.8481
free energy = -0.111037864621E+03 energy without entropy= -0.111043662526E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.1424776E-03 (-0.8020948E-05)
number of electron 53.9999999 magnetization 1.9999998
augmentation part 2.4283444 magnetization 0.0490800
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2561
2.2839 0.8622 0.6221
free energy = -0.111037722143E+03 energy without entropy= -0.111043520049E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 5) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3087801E-03 (-0.1475870E-05)
number of electron 53.9999999 magnetization 1.9999998
augmentation part 2.4283164 magnetization 0.0490819
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1499
2.3299 0.8298 0.8298 0.6101
free energy = -0.111038030923E+03 energy without entropy= -0.111043828829E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 6) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2799465E-04 (-0.2536242E-06)
number of electron 53.9999999 magnetization 1.9999998
augmentation part 2.4282953 magnetization 0.0490868
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2138
2.4015 1.1816 1.1816 0.7107 0.5935
free energy = -0.111038058918E+03 energy without entropy= -0.111043856823E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 7) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3762087E-04 (-0.1313605E-06)
number of electron 53.9999999 magnetization 1.9999998
augmentation part 2.4282942 magnetization 0.0490889
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2176
2.4516 1.3679 1.3679 0.8109 0.7059 0.6012
free energy = -0.111038096539E+03 energy without entropy= -0.111043894444E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 8) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2750416E-04 (-0.5575788E-07)
number of electron 53.9999999 magnetization 1.9999998
augmentation part 2.4282936 magnetization 0.0490890
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2536
2.5078 1.8452 1.0877 1.0877 0.9606 0.6094 0.6768
free energy = -0.111038124043E+03 energy without entropy= -0.111043921948E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 9) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2461183E-04 (-0.3021880E-07)
number of electron 53.9999999 magnetization 1.9999998
augmentation part 2.4282928 magnetization 0.0490883
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2166
2.5682 1.7228 1.1697 1.1697 1.0619 0.7571 0.6253 0.6577
free energy = -0.111038148655E+03 energy without entropy= -0.111043946560E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 10) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.9022376E-05 (-0.1033435E-07)
number of electron 53.9999999 magnetization 1.9999998
augmentation part 2.4282928 magnetization 0.0490883
free energy = -0.111038157677E+03 energy without entropy= -0.111043955583E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.4421 2 -58.8084 3 -58.4536 4 -59.3297 5 -59.6947
6 -59.7173 7 -42.0738 8 -41.9480 9 -41.9032 10 -41.6911
11 -41.6769 12 -41.6515 13 -19.1205 14 -41.8736 15 -41.8928
16 -42.0209 17 -42.0130 18 -42.0115 19 -80.3147 20 -80.2623
21 -80.6414
E-fermi : -3.8217 XC(G=0): -0.2491 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6144 1.00000
2 -25.0950 1.00000
3 -24.6570 1.00000
4 -19.1438 1.00000
5 -17.1210 1.00000
6 -16.7419 1.00000
7 -16.2046 1.00000
8 -14.4157 1.00000
9 -12.8962 1.00000
10 -12.0844 1.00000
11 -11.8218 1.00000
12 -11.1308 1.00000
13 -11.0641 1.00000
14 -10.9994 1.00000
15 -10.5930 1.00000
16 -10.4224 1.00000
17 -10.1544 1.00000
18 -9.8397 1.00000
19 -8.8231 1.00000
20 -8.4557 1.00000
21 -7.6917 1.00000
22 -7.5363 1.00000
23 -7.3543 1.00000
24 -7.0997 1.00000
25 -6.8844 1.00000
26 -6.6189 1.00000
27 -6.3507 1.00000
28 -3.9901 1.00000
29 -1.7461 -0.00000
30 -1.3431 -0.00000
31 -0.4973 -0.00000
32 -0.2127 -0.00000
33 -0.0485 -0.00000
34 0.0213 -0.00000
35 0.0488 -0.00000
36 0.2108 -0.00000
37 0.2881 -0.00000
38 0.2934 -0.00000
39 0.3428 -0.00000
40 0.3625 -0.00000
41 0.3801 -0.00000
42 0.3986 -0.00000
43 0.4075 -0.00000
44 0.4676 -0.00000
45 0.5158 -0.00000
46 0.5452 -0.00000
47 0.5702 -0.00000
48 0.6010 -0.00000
49 0.6264 -0.00000
50 0.6590 -0.00000
51 0.6733 -0.00000
52 0.7012 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5610 1.00000
2 -25.0311 1.00000
3 -24.6266 1.00000
4 -18.9379 1.00000
5 -17.0868 1.00000
6 -16.6829 1.00000
7 -15.9936 1.00000
8 -14.1984 1.00000
9 -12.8490 1.00000
10 -12.0280 1.00000
11 -11.7664 1.00000
12 -11.0983 1.00000
13 -11.0132 1.00000
14 -10.9267 1.00000
15 -10.5798 1.00000
16 -10.3886 1.00000
17 -10.0847 1.00000
18 -9.7842 1.00000
19 -8.7390 1.00000
20 -8.2559 1.00000
21 -7.6216 1.00000
22 -7.2484 1.00000
23 -7.0587 1.00000
24 -6.8094 1.00000
25 -6.4140 1.00000
26 -6.2372 1.00000
27 -2.7614 -0.00000
28 -1.4028 -0.00000
29 -0.9964 -0.00000
30 -0.4114 -0.00000
31 -0.1679 -0.00000
32 -0.0036 -0.00000
33 0.1007 -0.00000
34 0.1233 -0.00000
35 0.2477 -0.00000
36 0.3149 -0.00000
37 0.3425 -0.00000
38 0.3975 -0.00000
39 0.4264 -0.00000
40 0.4805 -0.00000
41 0.5094 -0.00000
42 0.5186 -0.00000
43 0.5390 -0.00000
44 0.5467 -0.00000
45 0.6002 -0.00000
46 0.6317 -0.00000
47 0.6620 -0.00000
48 0.6719 -0.00000
49 0.7024 -0.00000
50 0.7349 -0.00000
51 0.7575 -0.00000
52 0.7892 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.704 27.498 0.003 -0.003 -0.002 0.004 -0.005 -0.004
27.498 38.381 0.003 -0.004 -0.003 0.006 -0.007 -0.005
0.003 0.003 4.358 0.003 0.002 8.131 0.005 0.004
-0.003 -0.004 0.003 4.365 0.002 0.005 8.144 0.004
-0.002 -0.003 0.002 0.002 4.356 0.004 0.004 8.128
0.004 0.006 8.131 0.005 0.004 15.180 0.010 0.007
-0.005 -0.007 0.005 8.144 0.004 0.010 15.204 0.007
-0.004 -0.005 0.004 0.004 8.128 0.007 0.007 15.175
pseudopotential strength for first ion, spin component: 2
19.671 27.453 -0.004 -0.000 -0.004 -0.008 -0.000 -0.008
27.453 38.318 -0.006 -0.000 -0.006 -0.012 -0.001 -0.012
-0.004 -0.006 4.343 0.002 -0.001 8.103 0.005 -0.001
-0.000 -0.000 0.002 4.347 0.001 0.005 8.112 0.001
-0.004 -0.006 -0.001 0.001 4.348 -0.001 0.001 8.112
-0.008 -0.012 8.103 0.005 -0.001 15.129 0.008 -0.003
-0.000 -0.001 0.005 8.112 0.001 0.008 15.145 0.003
-0.008 -0.012 -0.001 0.001 8.112 -0.003 0.003 15.145
total augmentation occupancy for first ion, spin component: 1
9.512 -4.939 -1.738 0.695 -0.522 0.643 -0.258 0.177
-4.939 2.900 1.164 -0.453 0.383 -0.385 0.151 -0.110
-1.738 1.164 4.589 -1.070 -0.657 -1.406 0.381 0.252
0.695 -0.453 -1.070 2.245 -0.897 0.382 -0.575 0.320
-0.522 0.383 -0.657 -0.897 6.129 0.253 0.319 -2.016
0.643 -0.385 -1.406 0.382 0.253 0.462 -0.138 -0.092
-0.258 0.151 0.381 -0.575 0.319 -0.138 0.161 -0.117
0.177 -0.110 0.252 0.320 -2.016 -0.092 -0.117 0.693
total augmentation occupancy for first ion, spin component: 2
0.383 -0.320 -0.048 0.016 -0.018 -0.016 0.007 -0.005
-0.320 0.330 0.122 -0.045 0.045 0.006 -0.004 0.002
-0.048 0.122 0.132 -0.027 0.028 -0.017 0.001 0.004
0.016 -0.045 -0.027 0.079 -0.009 0.001 -0.014 0.002
-0.018 0.045 0.028 -0.009 0.066 0.004 0.002 -0.026
-0.016 0.006 -0.017 0.001 0.004 0.005 -0.001 -0.002
0.007 -0.004 0.001 -0.014 0.002 -0.001 0.003 -0.001
-0.005 0.002 0.004 0.002 -0.026 -0.002 -0.001 0.011
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1359.91385 2608.42847 533.42756 61.02028 -661.97616 -555.28915
Hartree 1876.79701 3071.57548 1469.21245 82.15055 -521.48907 -447.14827
E(xc) -214.64574 -214.15108 -215.43022 -0.12180 -0.27183 -0.05018
Local -3799.28589 -6237.20037 -2582.47571 -141.22301 1178.48528 999.63526
n-local -87.42586 -88.54419 -97.64976 0.64437 -3.56364 -3.82352
augment 13.47534 13.61828 15.91007 -0.32028 0.78983 0.93261
Kinetic 846.74297 842.83347 872.85062 -2.35333 8.35831 6.02771
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4841750 -2.4958026 -3.2108560 -0.2032229 0.3327229 0.2844643
in kB -0.4651888 -0.3332265 -0.4286967 -0.0271333 0.0444234 0.0379802
external PRESSURE = -0.4090374 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.790E+01 -.188E+02 0.173E+02 0.898E+01 0.179E+02 -.163E+02 -.130E+01 0.101E+01 -.934E+00 -.330E-03 -.828E-04 -.242E-03
-.742E+01 -.799E+02 0.947E+02 0.707E+01 0.794E+02 -.934E+02 0.421E+00 0.493E+00 -.124E+01 -.273E-03 -.519E-04 -.801E-04
-.330E+02 -.204E+03 -.772E+01 0.335E+02 0.204E+03 0.761E+01 -.391E+00 -.114E+01 0.162E+00 -.203E-03 0.208E-03 -.155E-03
0.153E+03 0.150E+03 -.104E+03 -.159E+03 -.152E+03 0.106E+03 0.584E+01 0.217E+01 -.254E+01 -.363E-03 -.264E-03 -.153E-03
-.221E+03 -.606E+02 0.573E+02 0.224E+03 0.656E+02 -.590E+02 -.347E+01 -.502E+01 0.167E+01 -.218E-03 -.389E-04 -.520E-04
0.161E+03 -.168E+03 -.455E+01 -.164E+03 0.174E+03 0.433E+01 0.287E+01 -.614E+01 0.214E+00 -.368E-03 0.320E-04 -.389E-03
0.158E+02 -.742E+01 0.866E+02 -.177E+02 0.676E+01 -.918E+02 0.183E+01 0.674E+00 0.512E+01 -.111E-03 0.148E-05 -.114E-04
0.178E+02 -.699E+02 0.352E+02 -.205E+02 0.741E+02 -.383E+02 0.246E+01 -.411E+01 0.313E+01 -.876E-04 0.272E-04 -.922E-05
-.337E+02 -.484E+02 -.541E+02 0.362E+02 0.501E+02 0.590E+02 -.248E+01 -.155E+01 -.488E+01 -.100E-04 0.550E-04 -.645E-04
0.725E+01 0.776E+02 -.387E+02 -.631E+01 -.829E+02 0.411E+02 -.916E+00 0.516E+01 -.229E+01 -.581E-04 -.437E-04 -.338E-04
0.426E+02 -.128E+02 -.701E+02 -.446E+02 0.163E+02 0.742E+02 0.187E+01 -.352E+01 -.401E+01 -.585E-04 -.831E-04 -.695E-04
0.695E+02 0.346E+02 0.333E+02 -.736E+02 -.350E+02 -.373E+02 0.401E+01 0.330E+00 0.396E+01 -.526E-04 -.308E-04 -.451E-04
0.430E+01 0.310E-01 0.249E+00 -.430E+01 -.316E-01 -.250E+00 0.137E-02 0.670E-03 0.972E-04 0.556E-05 -.119E-05 -.312E-05
-.658E+02 0.429E+01 0.661E+02 0.688E+02 -.510E+01 -.707E+02 -.301E+01 0.644E+00 0.466E+01 -.395E-04 0.198E-04 0.290E-04
-.754E+02 -.284E+02 -.447E+02 0.789E+02 0.305E+02 0.487E+02 -.347E+01 -.197E+01 -.402E+01 -.274E-04 0.170E-04 -.693E-04
0.873E+02 -.122E+02 0.355E+01 -.929E+02 0.115E+02 -.387E+01 0.558E+01 0.749E+00 0.258E+00 -.294E-04 -.549E-05 -.992E-04
0.138E+02 -.553E+02 -.613E+02 -.126E+02 0.582E+02 0.660E+02 -.115E+01 -.278E+01 -.474E+01 -.813E-04 0.151E-04 -.115E-03
0.160E+02 -.575E+02 0.516E+02 -.143E+02 0.606E+02 -.559E+02 -.165E+01 -.315E+01 0.435E+01 -.867E-04 0.115E-04 -.694E-04
-.907E+02 0.223E+03 -.575E+02 0.121E+03 -.240E+03 0.561E+02 -.296E+02 0.177E+02 0.127E+01 -.584E-03 -.487E-03 -.199E-03
-.214E+03 0.241E+03 -.135E+01 0.226E+03 -.278E+03 0.772E+01 -.117E+02 0.364E+02 -.642E+01 -.430E-03 0.777E-04 -.227E-03
0.183E+03 0.287E+02 0.837E+01 -.195E+03 -.562E+02 -.390E+01 0.117E+02 0.274E+02 -.443E+01 -.769E-03 -.198E-03 -.650E-03
-----------------------------------------------------------------------------------------------
0.225E+02 -.634E+02 0.107E+02 0.000E+00 -.711E-14 -.888E-14 -.225E+02 0.634E+02 -.107E+02 -.418E-02 -.822E-03 -.271E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.25855 9.66278 10.24142 -0.219542 0.097725 0.066383
7.21537 11.35863 9.28703 0.067842 -0.002424 0.027620
7.16526 12.71636 9.71126 0.129875 -0.176711 0.051131
4.68657 7.74194 11.47763 -0.010343 0.062516 -0.034329
8.43555 10.47767 9.53223 -0.223253 0.012662 -0.048569
4.06169 11.48749 10.34007 0.025575 0.030136 -0.000208
6.84487 11.21403 8.26108 -0.089618 0.012517 -0.076910
6.68598 13.49137 9.11689 -0.162752 0.025494 0.062543
7.64051 13.00802 10.64787 0.042052 0.114293 0.029142
4.86300 6.75340 11.91562 0.025494 -0.139936 0.025850
4.32984 8.42332 12.26013 -0.082106 0.057037 0.094801
3.90935 7.67064 10.70456 -0.072051 -0.040077 -0.040130
24.63829 9.97861 9.70349 0.000857 0.000353 -0.002150
9.02405 10.34337 8.60800 -0.009561 -0.157045 0.041461
9.09867 10.86790 10.31778 0.016030 0.117205 0.049592
2.97224 11.33942 10.28675 -0.011311 0.031209 -0.062883
4.29150 12.02858 11.27116 0.010352 0.081886 -0.031896
4.38735 12.09621 9.48269 0.043305 -0.007500 -0.031317
5.91910 8.18828 10.93104 0.238326 0.039994 -0.114353
7.87567 9.21995 9.95987 0.101337 -0.066530 -0.052893
4.66309 10.20301 10.36442 0.179492 -0.092803 0.047114
-----------------------------------------------------------------------------------
total drift: -0.025875 -0.006423 0.041743
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.0381576773 eV
energy without entropy= -111.0439555826 energy(sigma->0) = -111.04009031
d Force = 0.3924368E-02[ 0.362E-02, 0.423E-02] d Energy = 0.3939472E-02-0.151E-04
d Force =-0.3348386E+00[-0.328E+00,-0.342E+00] d Ewald =-0.3348373E+00-0.132E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.003939 1 .order -0.003924 -0.004229 -0.003620
(g-gl).g = 0.297E-01 g.g = 0.306E-01 gl.gl = 0.129E-01
g(Force) = 0.306E-01 g(Stress)= 0.000E+00 ortho = 0.273E-04
gamma = 2.30476
trial = 0.13810
opt step = 0.55240 (harmonic = 0.95791) maximal distance =0.02228396
next E = -111.048886 (d E = -0.01467)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.4267089E-03 (-0.1990872E+00)
number of electron 54.0000009 magnetization 1.9999998
augmentation part 2.4279449 magnetization 0.0489646
free energy = -0.111037721946E+03 energy without entropy= -0.111043519851E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 2) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.5397209E-02 (-0.3945264E-02)
number of electron 54.0000009 magnetization 1.9999998
augmentation part 2.4279639 magnetization 0.0489239
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8961
0.8961
free energy = -0.111043119155E+03 energy without entropy= -0.111048917060E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 3) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.1504705E-02 (-0.1437050E-03)
number of electron 54.0000009 magnetization 1.9999998
augmentation part 2.4279372 magnetization 0.0487444
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3049
0.7712 1.8387
free energy = -0.111044623859E+03 energy without entropy= -0.111050421765E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.3995464E-03 (-0.7075845E-04)
number of electron 54.0000009 magnetization 1.9999998
augmentation part 2.4281061 magnetization 0.0486566
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2543
2.2887 0.8585 0.6157
free energy = -0.111044224313E+03 energy without entropy= -0.111050022218E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 5) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1352515E-02 (-0.1319194E-04)
number of electron 54.0000009 magnetization 1.9999998
augmentation part 2.4280311 magnetization 0.0486583
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1440
2.3334 0.8181 0.8181 0.6065
free energy = -0.111045576828E+03 energy without entropy= -0.111051374733E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 6) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1419470E-03 (-0.1760032E-05)
number of electron 54.0000009 magnetization 1.9999998
augmentation part 2.4279687 magnetization 0.0486714
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2087
2.4000 1.1735 1.1735 0.7077 0.5886
free energy = -0.111045718775E+03 energy without entropy= -0.111051516680E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 7) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.2162319E-03 (-0.7906069E-06)
number of electron 54.0000009 magnetization 1.9999998
augmentation part 2.4279874 magnetization 0.0486793
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2130
2.4580 1.3575 1.3575 0.7996 0.7112 0.5945
free energy = -0.111045935007E+03 energy without entropy= -0.111051732912E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 8) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1362186E-03 (-0.3590840E-06)
number of electron 54.0000009 magnetization 1.9999998
augmentation part 2.4279826 magnetization 0.0486808
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2399
2.5212 1.8846 1.0299 1.0299 0.9327 0.6049 0.6763
free energy = -0.111046071225E+03 energy without entropy= -0.111051869131E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 9) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1081567E-03 (-0.1905980E-06)
number of electron 54.0000009 magnetization 1.9999998
augmentation part 2.4279813 magnetization 0.0486784
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2058
2.5702 1.8303 1.1696 1.1696 0.8999 0.7355 0.6293 0.6419
free energy = -0.111046179382E+03 energy without entropy= -0.111051977287E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 10) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4543354E-04 (-0.6215702E-07)
number of electron 54.0000009 magnetization 1.9999998
augmentation part 2.4279839 magnetization 0.0486768
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2049
2.5831 1.6583 1.6583 1.1383 0.9303 0.9303 0.6946 0.6257 0.6257
free energy = -0.111046224815E+03 energy without entropy= -0.111052022721E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 11) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.5807883E-04 (-0.6405601E-07)
number of electron 54.0000009 magnetization 1.9999998
augmentation part 2.4279849 magnetization 0.0486748
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2855
2.7261 2.2333 1.5780 1.5780 1.0029 1.0029 0.8260 0.6694 0.6192 0.6192
free energy = -0.111046282894E+03 energy without entropy= -0.111052080800E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 12) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.4750620E-04 (-0.5617646E-07)
number of electron 54.0000009 magnetization 1.9999998
augmentation part 2.4279828 magnetization 0.0486733
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2919
2.9769 2.3581 1.6574 1.6574 0.9446 0.9446 0.9751 0.7925 0.6193 0.6193
0.6661
free energy = -0.111046330400E+03 energy without entropy= -0.111052128306E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 13) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2458357E-04 (-0.3386491E-07)
number of electron 54.0000009 magnetization 1.9999999
augmentation part 2.4279816 magnetization 0.0486725
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3977
3.9839 2.4621 1.6745 1.6745 1.0287 1.0287 1.2010 1.0754 0.7478 0.6180
0.6180 0.6601
free energy = -0.111046354984E+03 energy without entropy= -0.111052152889E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 14) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2253581E-04 (-0.4074030E-07)
number of electron 54.0000009 magnetization 1.9999999
augmentation part 2.4279828 magnetization 0.0486714
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4778
5.1448 2.5314 1.8305 1.5931 1.5931 0.9963 0.9963 1.0258 0.8941 0.7126
0.6585 0.6176 0.6176
free energy = -0.111046377520E+03 energy without entropy= -0.111052175425E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 15) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.8436697E-05 (-0.1605048E-07)
number of electron 54.0000009 magnetization 1.9999999
augmentation part 2.4279828 magnetization 0.0486714
free energy = -0.111046385957E+03 energy without entropy= -0.111052183862E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.4345 2 -58.8148 3 -58.4539 4 -59.3406 5 -59.6941
6 -59.7251 7 -42.0980 8 -41.9270 9 -41.8897 10 -41.6831
11 -41.6863 12 -41.6697 13 -20.2259 14 -41.8408 15 -41.8445
16 -42.0205 17 -42.0145 18 -42.0167 19 -80.3206 20 -80.2497
21 -80.6638
E-fermi : -3.7911 XC(G=0): -0.2533 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6238 1.00000
2 -25.0870 1.00000
3 -24.6621 1.00000
4 -19.1677 1.00000
5 -17.1362 1.00000
6 -16.7478 1.00000
7 -16.2022 1.00000
8 -14.4039 1.00000
9 -12.9114 1.00000
10 -12.0931 1.00000
11 -11.8173 1.00000
12 -11.1315 1.00000
13 -11.0653 1.00000
14 -11.0017 1.00000
15 -10.5970 1.00000
16 -10.4303 1.00000
17 -10.1401 1.00000
18 -9.8320 1.00000
19 -8.8208 1.00000
20 -8.4652 1.00000
21 -7.6973 1.00000
22 -7.5370 1.00000
23 -7.3618 1.00000
24 -7.1001 1.00000
25 -6.8964 1.00000
26 -6.6399 1.00000
27 -6.3475 1.00000
28 -3.9594 1.00000
29 -1.7358 -0.00000
30 -1.3473 -0.00000
31 -0.5014 -0.00000
32 -0.2191 -0.00000
33 -0.0561 -0.00000
34 0.0214 -0.00000
35 0.0469 -0.00000
36 0.2142 -0.00000
37 0.2777 -0.00000
38 0.2947 -0.00000
39 0.3342 -0.00000
40 0.3612 -0.00000
41 0.3760 -0.00000
42 0.3901 -0.00000
43 0.4093 -0.00000
44 0.4635 -0.00000
45 0.5147 -0.00000
46 0.5451 -0.00000
47 0.5649 -0.00000
48 0.5972 -0.00000
49 0.6172 -0.00000
50 0.6458 -0.00000
51 0.6757 -0.00000
52 0.6904 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5682 1.00000
2 -25.0208 1.00000
3 -24.6309 1.00000
4 -18.9657 1.00000
5 -17.1017 1.00000
6 -16.6923 1.00000
7 -15.9923 1.00000
8 -14.1886 1.00000
9 -12.8632 1.00000
10 -12.0367 1.00000
11 -11.7600 1.00000
12 -11.0979 1.00000
13 -11.0205 1.00000
14 -10.9216 1.00000
15 -10.5853 1.00000
16 -10.3953 1.00000
17 -10.0746 1.00000
18 -9.7741 1.00000
19 -8.7375 1.00000
20 -8.2640 1.00000
21 -7.6253 1.00000
22 -7.2550 1.00000
23 -7.0567 1.00000
24 -6.8200 1.00000
25 -6.4192 1.00000
26 -6.2479 1.00000
27 -2.7513 -0.00000
28 -1.3849 -0.00000
29 -0.9898 -0.00000
30 -0.4217 -0.00000
31 -0.1700 -0.00000
32 -0.0037 -0.00000
33 0.0912 -0.00000
34 0.1236 -0.00000
35 0.2305 -0.00000
36 0.3113 -0.00000
37 0.3445 -0.00000
38 0.3993 -0.00000
39 0.4222 -0.00000
40 0.4766 -0.00000
41 0.5132 -0.00000
42 0.5156 -0.00000
43 0.5407 -0.00000
44 0.5442 -0.00000
45 0.5923 -0.00000
46 0.6238 -0.00000
47 0.6608 -0.00000
48 0.6660 -0.00000
49 0.6755 -0.00000
50 0.7240 -0.00000
51 0.7579 -0.00000
52 0.7829 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.704 27.498 0.003 -0.003 -0.002 0.005 -0.005 -0.004
27.498 38.381 0.004 -0.004 -0.003 0.007 -0.007 -0.005
0.003 0.004 4.358 0.003 0.002 8.131 0.005 0.004
-0.003 -0.004 0.003 4.365 0.002 0.005 8.144 0.004
-0.002 -0.003 0.002 0.002 4.356 0.004 0.004 8.128
0.005 0.007 8.131 0.005 0.004 15.181 0.009 0.008
-0.005 -0.007 0.005 8.144 0.004 0.009 15.204 0.007
-0.004 -0.005 0.004 0.004 8.128 0.008 0.007 15.175
pseudopotential strength for first ion, spin component: 2
19.669 27.451 -0.004 0.000 -0.004 -0.008 0.000 -0.008
27.451 38.316 -0.006 0.000 -0.006 -0.011 0.000 -0.012
-0.004 -0.006 4.343 0.002 -0.001 8.103 0.004 -0.001
0.000 0.000 0.002 4.347 0.001 0.004 8.111 0.001
-0.004 -0.006 -0.001 0.001 4.347 -0.001 0.001 8.112
-0.008 -0.011 8.103 0.004 -0.001 15.128 0.008 -0.003
0.000 0.000 0.004 8.111 0.001 0.008 15.143 0.002
-0.008 -0.012 -0.001 0.001 8.112 -0.003 0.002 15.144
total augmentation occupancy for first ion, spin component: 1
9.548 -4.966 -1.746 0.737 -0.612 0.645 -0.273 0.212
-4.966 2.921 1.168 -0.480 0.437 -0.385 0.160 -0.130
-1.746 1.168 4.615 -1.077 -0.661 -1.417 0.384 0.254
0.737 -0.480 -1.077 2.253 -0.904 0.384 -0.578 0.323
-0.612 0.437 -0.661 -0.904 6.120 0.254 0.322 -2.013
0.645 -0.385 -1.417 0.384 0.254 0.466 -0.139 -0.093
-0.273 0.160 0.384 -0.578 0.322 -0.139 0.162 -0.118
0.212 -0.130 0.254 0.323 -2.013 -0.093 -0.118 0.691
total augmentation occupancy for first ion, spin component: 2
0.398 -0.333 -0.049 0.017 -0.019 -0.016 0.008 -0.005
-0.333 0.343 0.125 -0.048 0.046 0.007 -0.004 0.002
-0.049 0.125 0.135 -0.029 0.028 -0.017 0.001 0.004
0.017 -0.048 -0.029 0.083 -0.009 0.002 -0.015 0.002
-0.019 0.046 0.028 -0.009 0.068 0.004 0.002 -0.027
-0.016 0.007 -0.017 0.002 0.004 0.006 -0.001 -0.002
0.008 -0.004 0.001 -0.015 0.002 -0.001 0.003 -0.001
-0.005 0.002 0.004 0.002 -0.027 -0.002 -0.001 0.011
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1360.42495 2611.62678 530.63477 58.33268 -662.48812 -554.84183
Hartree 1876.66183 3073.20233 1468.47036 80.87585 -521.80693 -447.46593
E(xc) -214.61938 -214.13894 -215.43470 -0.12916 -0.27044 -0.04409
Local -3799.50199 -6241.70503 -2579.48047 -137.43575 1179.18925 999.71172
n-local -87.43929 -88.45019 -97.53847 0.65760 -3.62605 -3.81234
augment 13.47533 13.59523 15.89789 -0.32105 0.80981 0.92760
Kinetic 846.51659 842.50256 873.26328 -2.14000 8.59353 5.77208
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5378108 -2.4230998 -3.2431834 -0.1598174 0.4010660 0.2472051
in kB -0.4723500 -0.3235196 -0.4330129 -0.0213380 0.0535482 0.0330055
external PRESSURE = -0.4096275 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.933E+01 -.186E+02 0.181E+02 0.102E+02 0.176E+02 -.171E+02 -.965E+00 0.103E+01 -.962E+00 0.753E-04 0.246E-04 -.708E-04
-.841E+01 -.793E+02 0.955E+02 0.813E+01 0.788E+02 -.944E+02 0.330E+00 0.354E+00 -.115E+01 0.514E-04 -.726E-04 0.801E-05
-.321E+02 -.205E+03 -.877E+01 0.326E+02 0.206E+03 0.871E+01 -.318E+00 -.109E+01 0.123E+00 -.371E-04 0.399E-05 0.590E-05
0.152E+03 0.150E+03 -.103E+03 -.158E+03 -.152E+03 0.105E+03 0.586E+01 0.219E+01 -.252E+01 -.159E-03 -.738E-04 0.332E-05
-.220E+03 -.602E+02 0.580E+02 0.224E+03 0.652E+02 -.597E+02 -.332E+01 -.499E+01 0.171E+01 -.814E-04 -.110E-03 0.270E-04
0.161E+03 -.167E+03 -.333E+01 -.164E+03 0.173E+03 0.307E+01 0.285E+01 -.612E+01 0.260E+00 -.802E-04 0.547E-04 -.313E-04
0.160E+02 -.720E+01 0.866E+02 -.180E+02 0.651E+01 -.919E+02 0.187E+01 0.705E+00 0.514E+01 -.561E-05 -.691E-05 -.534E-05
0.187E+02 -.699E+02 0.345E+02 -.213E+02 0.740E+02 -.375E+02 0.253E+01 -.407E+01 0.305E+01 -.966E-05 0.101E-04 -.856E-05
-.348E+02 -.486E+02 -.534E+02 0.374E+02 0.502E+02 0.582E+02 -.259E+01 -.155E+01 -.478E+01 -.151E-04 -.882E-06 -.619E-05
0.714E+01 0.774E+02 -.387E+02 -.620E+01 -.827E+02 0.410E+02 -.912E+00 0.512E+01 -.229E+01 -.263E-04 -.331E-04 0.383E-06
0.427E+02 -.126E+02 -.701E+02 -.447E+02 0.162E+02 0.742E+02 0.187E+01 -.352E+01 -.403E+01 -.304E-04 -.345E-05 -.789E-06
0.695E+02 0.346E+02 0.334E+02 -.736E+02 -.350E+02 -.374E+02 0.402E+01 0.331E+00 0.396E+01 -.389E-04 -.170E-04 -.167E-04
0.430E+01 0.312E-01 0.250E+00 -.430E+01 -.319E-01 -.250E+00 0.141E-02 0.668E-03 0.974E-04 0.606E-05 0.702E-06 -.177E-05
-.659E+02 0.435E+01 0.658E+02 0.688E+02 -.514E+01 -.703E+02 -.303E+01 0.644E+00 0.459E+01 -.461E-04 0.118E-05 0.440E-04
-.755E+02 -.283E+02 -.442E+02 0.789E+02 0.303E+02 0.482E+02 -.346E+01 -.195E+01 -.395E+01 -.463E-04 -.224E-04 -.338E-04
0.872E+02 -.123E+02 0.401E+01 -.928E+02 0.116E+02 -.435E+01 0.557E+01 0.723E+00 0.288E+00 -.463E-04 0.248E-05 -.158E-04
0.140E+02 -.557E+02 -.610E+02 -.129E+02 0.586E+02 0.657E+02 -.113E+01 -.282E+01 -.472E+01 -.113E-04 0.104E-04 0.110E-05
0.160E+02 -.573E+02 0.518E+02 -.143E+02 0.604E+02 -.561E+02 -.166E+01 -.314E+01 0.434E+01 -.198E-04 0.139E-04 -.218E-04
-.903E+02 0.222E+03 -.577E+02 0.120E+03 -.240E+03 0.565E+02 -.295E+02 0.176E+02 0.119E+01 -.165E-04 0.532E-04 -.111E-03
-.214E+03 0.241E+03 -.188E+01 0.226E+03 -.278E+03 0.835E+01 -.117E+02 0.364E+02 -.653E+01 0.322E-04 0.193E-03 -.976E-04
0.184E+03 0.279E+02 0.514E+01 -.195E+03 -.553E+02 -.181E+00 0.117E+02 0.273E+02 -.492E+01 0.157E-04 -.284E-04 0.303E-04
-----------------------------------------------------------------------------------------------
0.219E+02 -.631E+02 0.112E+02 0.000E+00 -.213E-12 -.888E-15 -.220E+02 0.631E+02 -.112E+02 -.490E-03 -.229E-06 -.301E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.25617 9.66245 10.24408 -0.068565 0.062671 0.033256
7.21729 11.36177 9.28563 0.052135 -0.131673 0.015076
7.15792 12.71106 9.71643 0.152622 0.033277 0.060763
4.68567 7.73798 11.47730 0.029507 0.036650 0.004506
8.43244 10.47837 9.52948 0.006927 0.015735 0.011341
4.06564 11.49078 10.33630 -0.007603 0.070529 0.003666
6.84133 11.21260 8.26458 -0.121828 0.017161 -0.134455
6.65997 13.48624 9.13224 -0.113154 -0.045908 0.121399
7.65722 13.00576 10.64142 -0.001825 0.102564 -0.006868
4.86328 6.74837 11.91754 0.029031 -0.083515 -0.017817
4.32897 8.41744 12.26043 -0.100326 0.071415 0.111462
3.90851 7.66670 10.70495 -0.076562 -0.045683 -0.055656
24.63841 9.97868 9.70314 0.001040 0.000252 -0.001869
9.02853 10.34262 8.60674 -0.092865 -0.150698 0.085010
9.10293 10.86982 10.31367 -0.071202 0.087443 -0.010014
2.97544 11.34629 10.27731 0.007007 0.010269 -0.053341
4.29092 12.04020 11.26364 0.010866 0.068398 -0.023721
4.39381 12.09697 9.47776 0.057726 -0.037350 -0.036058
5.91717 8.19099 10.93251 0.216085 -0.069454 -0.081852
7.87802 9.21915 9.96160 0.005451 0.015863 -0.062366
4.66685 10.20673 10.37424 0.085535 -0.027944 0.037535
-----------------------------------------------------------------------------------
total drift: -0.029694 -0.004362 0.036580
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.0463859566 eV
energy without entropy= -111.0521838619 energy(sigma->0) = -111.04831859
d Force = 0.8079693E-02[ 0.530E-02, 0.109E-01] d Energy = 0.8228279E-02-0.149E-03
d Force =-0.9167365E+00[-0.851E+00,-0.983E+00] d Ewald =-0.9166843E+00-0.523E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.2591387E-01 (-0.7961010E+00)
number of electron 54.0000060 magnetization 1.9999999
augmentation part 2.4265274 magnetization 0.0483569
free energy = -0.111020463654E+03 energy without entropy= -0.111026261560E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 2) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1670531E-01 (-0.1584248E-01)
number of electron 54.0000060 magnetization 1.9999999
augmentation part 2.4272710 magnetization 0.0482767
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8951
0.8951
free energy = -0.111037168964E+03 energy without entropy= -0.111042966870E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.3431903E-02 (-0.5620865E-03)
number of electron 54.0000060 magnetization 1.9999998
augmentation part 2.4268245 magnetization 0.0480029
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2982
0.7701 1.8263
free energy = -0.111040600868E+03 energy without entropy= -0.111046398773E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.7629738E-03 (-0.2791586E-03)
number of electron 54.0000060 magnetization 1.9999998
augmentation part 2.4270443 magnetization 0.0478560
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2537
2.2911 0.8576 0.6124
free energy = -0.111039837894E+03 energy without entropy= -0.111045635799E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3336926E-02 (-0.5041038E-04)
number of electron 54.0000060 magnetization 1.9999998
augmentation part 2.4269674 magnetization 0.0478510
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1424
2.3350 0.8163 0.8163 0.6020
free energy = -0.111043174820E+03 energy without entropy= -0.111048972725E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 6) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.4218701E-03 (-0.7336655E-05)
number of electron 54.0000060 magnetization 1.9999998
augmentation part 2.4268670 magnetization 0.0478734
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1985
2.3996 1.1503 1.1503 0.7050 0.5871
free energy = -0.111043596690E+03 energy without entropy= -0.111049394595E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 7) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.5579425E-03 (-0.2016017E-05)
number of electron 54.0000060 magnetization 1.9999998
augmentation part 2.4268968 magnetization 0.0478888
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2192
2.4654 1.3646 1.3646 0.8165 0.7112 0.5932
free energy = -0.111044154633E+03 energy without entropy= -0.111049952538E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 8) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.3745251E-03 (-0.1298706E-05)
number of electron 54.0000060 magnetization 1.9999998
augmentation part 2.4268971 magnetization 0.0478928
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2267
2.5397 1.8956 0.9440 0.9440 0.9835 0.6032 0.6768
free energy = -0.111044529158E+03 energy without entropy= -0.111050327063E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 9) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2314294E-03 (-0.4881266E-06)
number of electron 54.0000060 magnetization 1.9999998
augmentation part 2.4269052 magnetization 0.0478870
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1991
2.5722 1.8529 1.1180 1.1180 0.8979 0.7648 0.6182 0.6505
free energy = -0.111044760587E+03 energy without entropy= -0.111050558493E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 10) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1238724E-03 (-0.1641774E-06)
number of electron 54.0000060 magnetization 1.9999998
augmentation part 2.4269109 magnetization 0.0478826
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1965
2.5850 1.5860 1.5860 1.2783 0.8885 0.8885 0.7044 0.6259 0.6259
free energy = -0.111044884460E+03 energy without entropy= -0.111050682365E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 11) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1454201E-03 (-0.1700874E-06)
number of electron 54.0000060 magnetization 1.9999998
augmentation part 2.4269105 magnetization 0.0478780
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2721
2.7297 2.2354 1.5192 1.5192 0.9891 0.9891 0.8332 0.6191 0.6191 0.6674
free energy = -0.111045029880E+03 energy without entropy= -0.111050827785E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 12) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1176911E-03 (-0.1544691E-06)
number of electron 54.0000060 magnetization 1.9999998
augmentation part 2.4269053 magnetization 0.0478753
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2849
2.9832 2.3648 1.6347 1.6347 0.9134 0.9134 0.9984 0.7979 0.6191 0.6191
0.6556
free energy = -0.111045147571E+03 energy without entropy= -0.111050945476E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 13) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.7286384E-04 (-0.1067041E-06)
number of electron 54.0000060 magnetization 1.9999998
augmentation part 2.4269040 magnetization 0.0478732
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3872
3.9744 2.4906 1.6420 1.4637 1.4637 1.0121 1.0121 0.9740 0.7374 0.6149
0.6149 0.6462
free energy = -0.111045220435E+03 energy without entropy= -0.111051018340E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 14) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.4977171E-04 (-0.1151075E-06)
number of electron 54.0000060 magnetization 1.9999998
augmentation part 2.4269071 magnetization 0.0478710
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4693
5.1203 2.5295 1.7683 1.6189 1.6189 0.9553 0.9553 1.0578 0.9043 0.6997
0.6144 0.6144 0.6435
free energy = -0.111045270206E+03 energy without entropy= -0.111051068112E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 15) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1796724E-04 (-0.4595339E-07)
number of electron 54.0000060 magnetization 1.9999998
augmentation part 2.4269068 magnetization 0.0478702
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4835
5.6436 2.5363 1.9867 1.5611 1.5611 1.0920 1.0920 0.9746 0.9746 0.8078
0.6811 0.6162 0.6162 0.6261
free energy = -0.111045288174E+03 energy without entropy= -0.111051086079E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 16) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.6432639E-05 (-0.1831837E-07)
number of electron 54.0000060 magnetization 1.9999998
augmentation part 2.4269068 magnetization 0.0478702
free energy = -0.111045294606E+03 energy without entropy= -0.111051092512E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.4183 2 -58.8297 3 -58.4612 4 -59.3621 5 -59.6952
6 -59.7410 7 -42.1462 8 -41.8847 9 -41.8503 10 -41.6675
11 -41.7054 12 -41.7056 13 -19.8528 14 -41.7768 15 -41.7501
16 -42.0188 17 -42.0152 18 -42.0273 19 -80.3321 20 -80.2253
21 -80.7067
E-fermi : -3.7325 XC(G=0): -0.2530 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6454 1.00000
2 -25.0676 1.00000
3 -24.6682 1.00000
4 -19.2162 1.00000
5 -17.1655 1.00000
6 -16.7601 1.00000
7 -16.1958 1.00000
8 -14.3778 1.00000
9 -12.9411 1.00000
10 -12.1110 1.00000
11 -11.8082 1.00000
12 -11.1338 1.00000
13 -11.0682 1.00000
14 -10.9994 1.00000
15 -10.6060 1.00000
16 -10.4427 1.00000
17 -10.1117 1.00000
18 -9.8140 1.00000
19 -8.8161 1.00000
20 -8.4787 1.00000
21 -7.7109 1.00000
22 -7.5384 1.00000
23 -7.3772 1.00000
24 -7.1023 1.00000
25 -6.9183 1.00000
26 -6.6816 1.00000
27 -6.3375 1.00000
28 -3.9009 1.00000
29 -1.7154 -0.00000
30 -1.3550 -0.00000
31 -0.5099 -0.00000
32 -0.2201 -0.00000
33 -0.0633 -0.00000
34 0.0246 -0.00000
35 0.0461 -0.00000
36 0.2133 -0.00000
37 0.2771 -0.00000
38 0.2952 -0.00000
39 0.3334 -0.00000
40 0.3620 -0.00000
41 0.3756 -0.00000
42 0.3890 -0.00000
43 0.4101 -0.00000
44 0.4619 -0.00000
45 0.5134 -0.00000
46 0.5436 -0.00000
47 0.5650 -0.00000
48 0.5963 -0.00000
49 0.6177 -0.00000
50 0.6440 -0.00000
51 0.6759 -0.00000
52 0.6871 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5860 1.00000
2 -24.9974 1.00000
3 -24.6345 1.00000
4 -19.0222 1.00000
5 -17.1305 1.00000
6 -16.7108 1.00000
7 -15.9891 1.00000
8 -14.1659 1.00000
9 -12.8909 1.00000
10 -12.0548 1.00000
11 -11.7475 1.00000
12 -11.0975 1.00000
13 -11.0323 1.00000
14 -10.9076 1.00000
15 -10.5969 1.00000
16 -10.4053 1.00000
17 -10.0542 1.00000
18 -9.7518 1.00000
19 -8.7324 1.00000
20 -8.2769 1.00000
21 -7.6358 1.00000
22 -7.2686 1.00000
23 -7.0533 1.00000
24 -6.8383 1.00000
25 -6.4356 1.00000
26 -6.2612 1.00000
27 -2.7303 -0.00000
28 -1.3495 -0.00000
29 -0.9777 -0.00000
30 -0.4310 -0.00000
31 -0.1726 -0.00000
32 -0.0098 -0.00000
33 0.0951 -0.00000
34 0.1219 -0.00000
35 0.2268 -0.00000
36 0.3100 -0.00000
37 0.3445 -0.00000
38 0.3958 -0.00000
39 0.4197 -0.00000
40 0.4747 -0.00000
41 0.5127 -0.00000
42 0.5151 -0.00000
43 0.5403 -0.00000
44 0.5438 -0.00000
45 0.5919 -0.00000
46 0.6237 -0.00000
47 0.6579 -0.00000
48 0.6653 -0.00000
49 0.6742 -0.00000
50 0.7221 -0.00000
51 0.7587 -0.00000
52 0.7823 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.704 27.498 0.003 -0.003 -0.002 0.006 -0.005 -0.004
27.498 38.381 0.005 -0.004 -0.003 0.008 -0.006 -0.005
0.003 0.005 4.359 0.003 0.002 8.133 0.005 0.004
-0.003 -0.004 0.003 4.365 0.002 0.005 8.145 0.004
-0.002 -0.003 0.002 0.002 4.357 0.004 0.004 8.129
0.006 0.008 8.133 0.005 0.004 15.184 0.009 0.008
-0.005 -0.006 0.005 8.145 0.004 0.009 15.206 0.007
-0.004 -0.005 0.004 0.004 8.129 0.008 0.007 15.176
pseudopotential strength for first ion, spin component: 2
19.667 27.448 -0.004 0.001 -0.004 -0.008 0.001 -0.008
27.448 38.311 -0.006 0.001 -0.006 -0.011 0.002 -0.012
-0.004 -0.006 4.343 0.002 -0.001 8.103 0.004 -0.002
0.001 0.001 0.002 4.346 0.001 0.004 8.110 0.001
-0.004 -0.006 -0.001 0.001 4.347 -0.002 0.001 8.111
-0.008 -0.011 8.103 0.004 -0.002 15.128 0.008 -0.003
0.001 0.002 0.004 8.110 0.001 0.008 15.141 0.002
-0.008 -0.012 -0.002 0.001 8.111 -0.003 0.002 15.144
total augmentation occupancy for first ion, spin component: 1
9.626 -5.022 -1.763 0.821 -0.789 0.649 -0.303 0.280
-5.022 2.965 1.177 -0.536 0.544 -0.386 0.177 -0.170
-1.763 1.177 4.671 -1.089 -0.669 -1.440 0.388 0.257
0.821 -0.536 -1.089 2.272 -0.918 0.389 -0.585 0.329
-0.789 0.544 -0.669 -0.918 6.105 0.258 0.328 -2.008
0.649 -0.386 -1.440 0.389 0.258 0.476 -0.142 -0.094
-0.303 0.177 0.388 -0.585 0.328 -0.142 0.165 -0.120
0.280 -0.170 0.257 0.329 -2.008 -0.094 -0.120 0.690
total augmentation occupancy for first ion, spin component: 2
0.427 -0.359 -0.051 0.019 -0.022 -0.018 0.009 -0.005
-0.359 0.369 0.130 -0.055 0.050 0.008 -0.004 0.002
-0.051 0.130 0.139 -0.033 0.030 -0.018 0.001 0.004
0.019 -0.055 -0.033 0.090 -0.011 0.002 -0.016 0.002
-0.022 0.050 0.030 -0.011 0.073 0.004 0.002 -0.029
-0.018 0.008 -0.018 0.002 0.004 0.006 -0.001 -0.002
0.009 -0.004 0.001 -0.016 0.002 -0.001 0.004 -0.001
-0.005 0.002 0.004 0.002 -0.029 -0.002 -0.001 0.012
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1361.40212 2617.51874 525.20626 53.08258 -663.47213 -554.33665
Hartree 1876.27974 3076.11619 1467.06509 78.39174 -522.38643 -448.16305
E(xc) -214.55338 -214.10298 -215.43047 -0.14330 -0.26765 -0.03320
Local -3799.76910 -6249.89437 -2573.74396 -130.05292 1180.50024 1000.23615
n-local -87.43717 -88.22627 -97.27938 0.67427 -3.75018 -3.78162
augment 13.47366 13.54829 15.86988 -0.32228 0.84980 0.91755
Kinetic 845.96471 841.79159 874.02013 -1.69653 9.08322 5.28103
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6952669 -2.3046615 -3.3483176 -0.0664395 0.5568717 0.1202026
in kB -0.4933727 -0.3077064 -0.4470499 -0.0088707 0.0743506 0.0160488
external PRESSURE = -0.4160430 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.121E+02 -.182E+02 0.196E+02 0.127E+02 0.171E+02 -.186E+02 -.301E+00 0.108E+01 -.101E+01 0.164E-04 0.483E-04 -.595E-04
-.105E+02 -.783E+02 0.973E+02 0.103E+02 0.778E+02 -.963E+02 0.150E+00 0.672E-01 -.984E+00 0.712E-04 -.807E-04 0.136E-04
-.304E+02 -.207E+03 -.110E+02 0.308E+02 0.208E+03 0.111E+02 -.159E+00 -.962E+00 0.471E-01 -.283E-04 -.256E-04 0.219E-04
0.152E+03 0.152E+03 -.101E+03 -.158E+03 -.154E+03 0.104E+03 0.590E+01 0.223E+01 -.246E+01 -.149E-03 -.483E-04 -.397E-05
-.219E+03 -.593E+02 0.596E+02 0.222E+03 0.643E+02 -.613E+02 -.301E+01 -.493E+01 0.179E+01 -.697E-04 -.601E-04 0.179E-04
0.161E+03 -.166E+03 -.907E+00 -.164E+03 0.172E+03 0.570E+00 0.282E+01 -.608E+01 0.357E+00 -.434E-04 -.464E-04 0.484E-05
0.166E+02 -.675E+01 0.867E+02 -.187E+02 0.601E+01 -.922E+02 0.194E+01 0.767E+00 0.517E+01 -.300E-05 -.923E-05 -.488E-05
0.203E+02 -.698E+02 0.331E+02 -.229E+02 0.736E+02 -.357E+02 0.266E+01 -.397E+01 0.287E+01 -.113E-04 0.128E-04 -.112E-04
-.370E+02 -.488E+02 -.520E+02 0.397E+02 0.504E+02 0.564E+02 -.279E+01 -.155E+01 -.457E+01 -.155E-04 -.712E-05 -.469E-05
0.692E+01 0.771E+02 -.385E+02 -.598E+01 -.822E+02 0.407E+02 -.905E+00 0.506E+01 -.229E+01 -.296E-04 -.428E-04 0.214E-05
0.428E+02 -.123E+02 -.701E+02 -.448E+02 0.160E+02 0.743E+02 0.188E+01 -.353E+01 -.406E+01 -.350E-04 0.491E-05 -.898E-06
0.695E+02 0.345E+02 0.335E+02 -.736E+02 -.349E+02 -.376E+02 0.404E+01 0.333E+00 0.397E+01 -.487E-04 -.168E-04 -.231E-04
0.430E+01 0.318E-01 0.250E+00 -.430E+01 -.324E-01 -.250E+00 0.149E-02 0.673E-03 0.964E-04 0.959E-05 0.920E-06 -.265E-05
-.660E+02 0.445E+01 0.651E+02 0.688E+02 -.523E+01 -.694E+02 -.305E+01 0.644E+00 0.446E+01 -.572E-04 0.705E-05 0.523E-04
-.757E+02 -.281E+02 -.433E+02 0.789E+02 0.300E+02 0.470E+02 -.344E+01 -.189E+01 -.381E+01 -.585E-04 -.219E-04 -.401E-04
0.871E+02 -.126E+02 0.492E+01 -.926E+02 0.119E+02 -.530E+01 0.555E+01 0.671E+00 0.347E+00 -.644E-04 -.514E-05 -.149E-04
0.146E+02 -.565E+02 -.603E+02 -.135E+02 0.595E+02 0.649E+02 -.108E+01 -.291E+01 -.467E+01 -.744E-05 0.769E-05 0.144E-04
0.160E+02 -.568E+02 0.521E+02 -.142E+02 0.598E+02 -.565E+02 -.167E+01 -.312E+01 0.434E+01 -.168E-04 0.143E-04 -.302E-04
-.894E+02 0.222E+03 -.583E+02 0.119E+03 -.240E+03 0.572E+02 -.294E+02 0.173E+02 0.103E+01 -.814E-05 0.126E-03 -.133E-03
-.214E+03 0.241E+03 -.292E+01 0.226E+03 -.277E+03 0.958E+01 -.117E+02 0.363E+02 -.674E+01 0.473E-05 0.252E-03 -.982E-04
0.184E+03 0.263E+02 -.135E+01 -.196E+03 -.533E+02 0.727E+01 0.117E+02 0.271E+02 -.590E+01 0.591E-04 -.663E-04 0.507E-04
-----------------------------------------------------------------------------------------------
0.208E+02 -.627E+02 0.122E+02 0.000E+00 0.853E-13 0.293E-13 -.208E+02 0.627E+02 -.121E+02 -.486E-03 0.435E-04 -.250E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.25141 9.66179 10.24938 0.224926 -0.008920 -0.040411
7.22113 11.36804 9.28283 0.016459 -0.396314 -0.023169
7.14323 12.70047 9.72677 0.209871 0.491265 0.122925
4.68385 7.73008 11.47662 0.111045 -0.016409 0.081063
8.42621 10.47977 9.52398 0.476515 0.013670 0.129690
4.07355 11.49737 10.32878 -0.071996 0.146229 0.018326
6.83425 11.20974 8.27156 -0.188372 0.023224 -0.245292
6.60795 13.47598 9.16295 0.017678 -0.209822 0.250749
7.69065 13.00124 10.62851 -0.131488 0.071748 -0.122681
4.86384 6.73831 11.92138 0.035504 0.028234 -0.104615
4.32724 8.40567 12.26101 -0.136955 0.100830 0.144430
3.90684 7.65880 10.70572 -0.085877 -0.055641 -0.086988
24.63866 9.97882 9.70245 0.000938 0.000926 -0.001531
9.03749 10.34111 8.60422 -0.260329 -0.136503 0.169932
9.11144 10.87366 10.30543 -0.244324 0.030992 -0.123189
2.98185 11.36004 10.25843 0.046702 -0.032520 -0.033441
4.28976 12.06345 11.24861 0.010189 0.037600 -0.014398
4.40675 12.09849 9.46791 0.085544 -0.097574 -0.043821
5.91331 8.19642 10.93546 0.170709 -0.290515 -0.014277
7.88270 9.21757 9.96508 -0.177510 0.181724 -0.082441
4.67438 10.21416 10.39389 -0.109228 0.117777 0.019138
-----------------------------------------------------------------------------------
total drift: -0.027488 -0.018103 0.030915
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.0452946063 eV
energy without entropy= -111.0510925117 energy(sigma->0) = -111.04722724
d Force =-0.1528519E-02[-0.137E-01, 0.106E-01] d Energy =-0.1091350E-02-0.437E-03
d Force =-0.1441340E+01[-0.118E+01,-0.170E+01] d Ewald =-0.1440637E+01-0.703E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.6572082E-02 (-0.2520460E+00)
number of electron 54.0000025 magnetization 1.9999998
augmentation part 2.4273252 magnetization 0.0480536
free energy = -0.111038716091E+03 energy without entropy= -0.111044513997E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 2) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.6513728E-02 (-0.5040494E-02)
number of electron 54.0000025 magnetization 1.9999998
augmentation part 2.4280799 magnetization 0.0480779
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8966
0.8966
free energy = -0.111045229819E+03 energy without entropy= -0.111051027724E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 3) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.1823807E-02 (-0.1765771E-03)
number of electron 54.0000025 magnetization 1.9999998
augmentation part 2.4277405 magnetization 0.0482648
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3082
0.7776 1.8389
free energy = -0.111047053626E+03 energy without entropy= -0.111052851532E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.6170322E-03 (-0.8585630E-04)
number of electron 54.0000025 magnetization 1.9999998
augmentation part 2.4273378 magnetization 0.0483390
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2592
2.2757 0.8774 0.6246
free energy = -0.111046436594E+03 energy without entropy= -0.111052234499E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 5) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1605042E-02 (-0.1731383E-04)
number of electron 54.0000025 magnetization 1.9999998
augmentation part 2.4274837 magnetization 0.0483246
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1465
2.3207 0.8275 0.8275 0.6105
free energy = -0.111048041636E+03 energy without entropy= -0.111053839542E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 6) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1532825E-03 (-0.1818341E-05)
number of electron 54.0000025 magnetization 1.9999998
augmentation part 2.4275726 magnetization 0.0483176
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2151
2.3894 1.1984 1.1984 0.7014 0.5877
free energy = -0.111048194919E+03 energy without entropy= -0.111053992824E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 7) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2280817E-03 (-0.1203993E-05)
number of electron 54.0000025 magnetization 1.9999998
augmentation part 2.4275697 magnetization 0.0483107
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2131
2.4607 1.4892 1.2627 0.7562 0.7214 0.5887
free energy = -0.111048423001E+03 energy without entropy= -0.111054220906E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 8) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1265826E-03 (-0.4406204E-06)
number of electron 54.0000025 magnetization 1.9999998
augmentation part 2.4275854 magnetization 0.0483078
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2457
2.5197 1.8928 1.0671 1.0671 0.9026 0.6724 0.5983
free energy = -0.111048549583E+03 energy without entropy= -0.111054347489E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 9) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1001584E-03 (-0.2369630E-06)
number of electron 54.0000025 magnetization 1.9999998
augmentation part 2.4275903 magnetization 0.0483092
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2117
2.5790 1.8424 1.1869 1.1869 0.8135 0.8135 0.6045 0.6672
free energy = -0.111048649742E+03 energy without entropy= -0.111054447647E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 10) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4318292E-04 (-0.7378502E-07)
number of electron 54.0000025 magnetization 1.9999998
augmentation part 2.4275841 magnetization 0.0483098
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2211
2.5919 1.5865 1.5865 1.1790 1.0381 1.0381 0.6097 0.7060 0.6542
free energy = -0.111048692925E+03 energy without entropy= -0.111054490830E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 11) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.6155402E-04 (-0.7076900E-07)
number of electron 54.0000025 magnetization 1.9999998
augmentation part 2.4275814 magnetization 0.0483111
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2704
2.6623 2.0914 1.5782 1.5782 1.0080 1.0080 0.8435 0.6132 0.6422 0.6791
free energy = -0.111048754479E+03 energy without entropy= -0.111054552384E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 12) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.4389644E-04 (-0.5794927E-07)
number of electron 54.0000025 magnetization 1.9999998
augmentation part 2.4275845 magnetization 0.0483126
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2880
2.8981 2.3250 1.6198 1.6198 1.0069 1.0069 0.9868 0.7819 0.6218 0.6218
0.6791
free energy = -0.111048798375E+03 energy without entropy= -0.111054596280E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 13) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.3807565E-04 (-0.4623971E-07)
number of electron 54.0000025 magnetization 1.9999998
augmentation part 2.4275854 magnetization 0.0483136
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3863
3.8983 2.4679 1.5775 1.3931 1.3931 1.1022 1.1022 1.0540 0.7433 0.6176
0.6176 0.6686
free energy = -0.111048836451E+03 energy without entropy= -0.111054634356E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 14) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.3064442E-04 (-0.5034342E-07)
number of electron 54.0000025 magnetization 1.9999998
augmentation part 2.4275845 magnetization 0.0483147
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4648
4.9843 2.5369 1.8740 1.5024 1.5024 1.0778 1.0778 0.9381 0.9381 0.7176
0.6618 0.6156 0.6156
free energy = -0.111048867095E+03 energy without entropy= -0.111054665000E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 15) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.9506338E-05 (-0.1839693E-07)
number of electron 54.0000025 magnetization 1.9999998
augmentation part 2.4275845 magnetization 0.0483147
free energy = -0.111048876601E+03 energy without entropy= -0.111054674507E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.4275 2 -58.8210 3 -58.4560 4 -59.3499 5 -59.6944
6 -59.7318 7 -42.1192 8 -41.9084 9 -41.8744 10 -41.6762
11 -41.6946 12 -41.6854 13 -18.7861 14 -41.8126 15 -41.8030
16 -42.0198 17 -42.0151 18 -42.0212 19 -80.3256 20 -80.2390
21 -80.6828
E-fermi : -3.7650 XC(G=0): -0.2516 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6328 1.00000
2 -25.0790 1.00000
3 -24.6654 1.00000
4 -19.1888 1.00000
5 -17.1491 1.00000
6 -16.7531 1.00000
7 -16.1996 1.00000
8 -14.3930 1.00000
9 -12.9245 1.00000
10 -12.1008 1.00000
11 -11.8134 1.00000
12 -11.1323 1.00000
13 -11.0665 1.00000
14 -11.0018 1.00000
15 -10.6007 1.00000
16 -10.4363 1.00000
17 -10.1276 1.00000
18 -9.8246 1.00000
19 -8.8188 1.00000
20 -8.4719 1.00000
21 -7.7028 1.00000
22 -7.5377 1.00000
23 -7.3685 1.00000
24 -7.1007 1.00000
25 -6.9063 1.00000
26 -6.6582 1.00000
27 -6.3437 1.00000
28 -3.9334 1.00000
29 -1.7270 -0.00000
30 -1.3505 -0.00000
31 -0.5034 -0.00000
32 -0.2231 -0.00000
33 -0.0513 -0.00000
34 0.0139 -0.00000
35 0.0495 -0.00000
36 0.1945 -0.00000
37 0.2697 -0.00000
38 0.2988 -0.00000
39 0.3231 -0.00000
40 0.3423 -0.00000
41 0.3835 -0.00000
42 0.4048 -0.00000
43 0.4147 -0.00000
44 0.4753 -0.00000
45 0.5155 -0.00000
46 0.5482 -0.00000
47 0.5840 -0.00000
48 0.5952 -0.00000
49 0.6130 -0.00000
50 0.6299 -0.00000
51 0.6719 -0.00000
52 0.7071 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5755 1.00000
2 -25.0109 1.00000
3 -24.6333 1.00000
4 -18.9903 1.00000
5 -17.1144 1.00000
6 -16.7003 1.00000
7 -15.9911 1.00000
8 -14.1792 1.00000
9 -12.8754 1.00000
10 -12.0445 1.00000
11 -11.7545 1.00000
12 -11.0976 1.00000
13 -11.0261 1.00000
14 -10.9161 1.00000
15 -10.5902 1.00000
16 -10.4001 1.00000
17 -10.0656 1.00000
18 -9.7647 1.00000
19 -8.7357 1.00000
20 -8.2701 1.00000
21 -7.6294 1.00000
22 -7.2608 1.00000
23 -7.0550 1.00000
24 -6.8284 1.00000
25 -6.4252 1.00000
26 -6.2552 1.00000
27 -2.7422 -0.00000
28 -1.3697 -0.00000
29 -0.9838 -0.00000
30 -0.4152 -0.00000
31 -0.1645 -0.00000
32 -0.0110 -0.00000
33 0.0897 -0.00000
34 0.1307 -0.00000
35 0.2478 -0.00000
36 0.3194 -0.00000
37 0.3254 -0.00000
38 0.4092 -0.00000
39 0.4426 -0.00000
40 0.4770 -0.00000
41 0.4952 -0.00000
42 0.5123 -0.00000
43 0.5347 -0.00000
44 0.5367 -0.00000
45 0.5889 -0.00000
46 0.6401 -0.00000
47 0.6537 -0.00000
48 0.6808 -0.00000
49 0.6934 -0.00000
50 0.7292 -0.00000
51 0.7607 -0.00000
52 0.7768 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.704 27.498 0.003 -0.003 -0.002 0.005 -0.005 -0.004
27.498 38.381 0.004 -0.004 -0.003 0.007 -0.007 -0.005
0.003 0.004 4.358 0.003 0.002 8.132 0.005 0.004
-0.003 -0.004 0.003 4.365 0.002 0.005 8.144 0.004
-0.002 -0.003 0.002 0.002 4.357 0.004 0.004 8.129
0.005 0.007 8.132 0.005 0.004 15.182 0.009 0.008
-0.005 -0.007 0.005 8.144 0.004 0.009 15.205 0.007
-0.004 -0.005 0.004 0.004 8.129 0.008 0.007 15.176
pseudopotential strength for first ion, spin component: 2
19.669 27.450 -0.004 0.000 -0.004 -0.008 0.001 -0.008
27.450 38.314 -0.006 0.000 -0.006 -0.011 0.001 -0.012
-0.004 -0.006 4.343 0.002 -0.001 8.103 0.004 -0.002
0.000 0.000 0.002 4.347 0.001 0.004 8.110 0.001
-0.004 -0.006 -0.001 0.001 4.347 -0.002 0.001 8.111
-0.008 -0.011 8.103 0.004 -0.002 15.128 0.008 -0.003
0.001 0.001 0.004 8.110 0.001 0.008 15.142 0.002
-0.008 -0.012 -0.002 0.001 8.111 -0.003 0.002 15.144
total augmentation occupancy for first ion, spin component: 1
9.581 -4.990 -1.753 0.773 -0.690 0.647 -0.286 0.242
-4.990 2.940 1.172 -0.504 0.485 -0.385 0.167 -0.148
-1.753 1.172 4.639 -1.082 -0.664 -1.427 0.386 0.255
0.773 -0.504 -1.082 2.261 -0.910 0.386 -0.581 0.325
-0.690 0.485 -0.664 -0.910 6.113 0.256 0.324 -2.011
0.647 -0.385 -1.427 0.386 0.256 0.471 -0.140 -0.093
-0.286 0.167 0.386 -0.581 0.324 -0.140 0.163 -0.119
0.242 -0.148 0.255 0.325 -2.011 -0.093 -0.119 0.691
total augmentation occupancy for first ion, spin component: 2
0.411 -0.344 -0.050 0.018 -0.020 -0.017 0.008 -0.005
-0.344 0.355 0.128 -0.051 0.048 0.007 -0.004 0.002
-0.050 0.128 0.137 -0.031 0.029 -0.018 0.001 0.004
0.018 -0.051 -0.031 0.086 -0.010 0.002 -0.015 0.002
-0.020 0.048 0.029 -0.010 0.070 0.004 0.002 -0.028
-0.017 0.007 -0.018 0.002 0.004 0.006 -0.001 -0.002
0.008 -0.004 0.001 -0.015 0.002 -0.001 0.004 -0.001
-0.005 0.002 0.004 0.002 -0.028 -0.002 -0.001 0.011
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1360.86238 2614.28434 528.23351 56.01748 -662.92440 -554.55634
Hartree 1876.51391 3074.53114 1467.84246 79.77930 -522.06935 -447.76048
E(xc) -214.59272 -214.12517 -215.43504 -0.13544 -0.26922 -0.03912
Local -3799.64891 -6245.41788 -2576.92884 -134.17743 1179.77769 999.87942
n-local -87.44572 -88.35923 -97.43028 0.66609 -3.67842 -3.79944
augment 13.47484 13.57468 15.88616 -0.32174 0.82723 0.92326
Kinetic 846.29170 842.19957 873.60500 -1.94891 8.80458 5.55390
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6003838 -2.3683931 -3.2828806 -0.1206453 0.4681040 0.2012044
in kB -0.4807044 -0.3162155 -0.4383131 -0.0161079 0.0624988 0.0268638
external PRESSURE = -0.4117443 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.106E+02 -.184E+02 0.187E+02 0.113E+02 0.174E+02 -.177E+02 -.675E+00 0.105E+01 -.985E+00 -.444E-04 -.163E-04 0.736E-04
-.929E+01 -.788E+02 0.963E+02 0.908E+01 0.783E+02 -.952E+02 0.251E+00 0.228E+00 -.108E+01 -.401E-04 0.452E-04 0.613E-06
-.314E+02 -.205E+03 -.972E+01 0.318E+02 0.207E+03 0.972E+01 -.250E+00 -.104E+01 0.891E-01 0.360E-04 -.222E-04 0.516E-05
0.152E+03 0.151E+03 -.102E+03 -.158E+03 -.153E+03 0.105E+03 0.588E+01 0.221E+01 -.249E+01 0.168E-03 0.909E-04 0.255E-05
-.220E+03 -.598E+02 0.587E+02 0.223E+03 0.648E+02 -.604E+02 -.318E+01 -.497E+01 0.175E+01 0.826E-04 0.898E-04 -.141E-04
0.161E+03 -.167E+03 -.227E+01 -.164E+03 0.173E+03 0.197E+01 0.284E+01 -.610E+01 0.300E+00 0.997E-04 -.486E-04 0.461E-04
0.163E+02 -.700E+01 0.867E+02 -.183E+02 0.629E+01 -.920E+02 0.190E+01 0.732E+00 0.515E+01 0.860E-05 0.305E-05 0.913E-05
0.194E+02 -.699E+02 0.339E+02 -.220E+02 0.738E+02 -.367E+02 0.259E+01 -.403E+01 0.297E+01 0.980E-05 -.167E-04 0.125E-04
-.358E+02 -.487E+02 -.528E+02 0.384E+02 0.503E+02 0.575E+02 -.268E+01 -.155E+01 -.470E+01 0.151E-04 -.469E-05 0.107E-04
0.704E+01 0.773E+02 -.386E+02 -.610E+01 -.824E+02 0.409E+02 -.909E+00 0.509E+01 -.229E+01 0.291E-04 0.425E-04 -.298E-05
0.427E+02 -.125E+02 -.701E+02 -.447E+02 0.161E+02 0.743E+02 0.188E+01 -.353E+01 -.404E+01 0.371E-04 0.452E-05 -.361E-05
0.695E+02 0.346E+02 0.335E+02 -.736E+02 -.350E+02 -.375E+02 0.403E+01 0.331E+00 0.396E+01 0.475E-04 0.213E-04 0.213E-04
0.430E+01 0.315E-01 0.250E+00 -.430E+01 -.321E-01 -.250E+00 0.145E-02 0.666E-03 0.801E-04 -.643E-05 -.368E-07 0.207E-05
-.659E+02 0.439E+01 0.655E+02 0.688E+02 -.518E+01 -.699E+02 -.304E+01 0.644E+00 0.453E+01 0.417E-04 -.413E-05 -.367E-04
-.756E+02 -.282E+02 -.438E+02 0.789E+02 0.302E+02 0.477E+02 -.346E+01 -.192E+01 -.389E+01 0.419E-04 0.174E-04 0.333E-04
0.872E+02 -.124E+02 0.441E+01 -.927E+02 0.117E+02 -.477E+01 0.556E+01 0.700E+00 0.314E+00 0.555E-04 -.294E-05 0.193E-04
0.143E+02 -.561E+02 -.607E+02 -.132E+02 0.590E+02 0.654E+02 -.111E+01 -.286E+01 -.470E+01 0.169E-04 -.138E-04 -.154E-05
0.160E+02 -.570E+02 0.519E+02 -.143E+02 0.601E+02 -.563E+02 -.166E+01 -.313E+01 0.434E+01 0.254E-04 -.174E-04 0.277E-04
-.899E+02 0.222E+03 -.580E+02 0.120E+03 -.240E+03 0.568E+02 -.294E+02 0.175E+02 0.112E+01 0.285E-04 -.449E-04 0.124E-03
-.214E+03 0.241E+03 -.234E+01 0.226E+03 -.277E+03 0.889E+01 -.117E+02 0.363E+02 -.662E+01 -.241E-05 -.190E-03 0.104E-03
0.184E+03 0.272E+02 0.231E+01 -.196E+03 -.545E+02 0.307E+01 0.117E+02 0.273E+02 -.535E+01 0.387E-05 0.404E-04 -.180E-04
-----------------------------------------------------------------------------------------------
0.214E+02 -.629E+02 0.116E+02 -.568E-13 -.924E-13 0.115E-13 -.215E+02 0.629E+02 -.116E+02 0.654E-03 -.270E-04 0.416E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.25409 9.66216 10.24639 0.059714 0.030794 0.002101
7.21897 11.36451 9.28441 0.037504 -0.248022 0.002062
7.15150 12.70643 9.72095 0.176503 0.227440 0.081099
4.68487 7.73453 11.47700 0.064805 0.014409 0.039833
8.42971 10.47898 9.52707 0.210386 0.014506 0.063223
4.06910 11.49366 10.33302 -0.035890 0.105198 0.007040
6.83824 11.21135 8.26763 -0.150398 0.020532 -0.183637
6.63724 13.48176 9.14566 -0.061384 -0.114350 0.176290
7.67183 13.00379 10.63578 -0.051175 0.090537 -0.050848
4.86353 6.74398 11.91922 0.032095 -0.034297 -0.055861
4.32822 8.41229 12.26068 -0.116152 0.084409 0.125891
3.90778 7.66324 10.70528 -0.080400 -0.050036 -0.069266
24.63852 9.97874 9.70284 0.001226 0.000616 -0.001725
9.03245 10.34196 8.60564 -0.165836 -0.144489 0.122499
9.10665 10.87150 10.31007 -0.147004 0.062401 -0.060416
2.97824 11.35230 10.26906 0.023868 -0.008093 -0.044743
4.29042 12.05036 11.25707 0.010780 0.055621 -0.018730
4.39946 12.09764 9.47346 0.070179 -0.063385 -0.039775
5.91548 8.19337 10.93380 0.196400 -0.165292 -0.052665
7.88006 9.21846 9.96312 -0.075628 0.088348 -0.071325
4.67014 10.20997 10.38283 0.000408 0.033152 0.028952
-----------------------------------------------------------------------------------
total drift: -0.033524 -0.012045 0.033468
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.0488766014 eV
energy without entropy= -111.0546745068 energy(sigma->0) = -111.05080924
d Force = 0.3744691E-02[-0.201E-03, 0.769E-02] d Energy = 0.3581995E-02 0.163E-03
d Force = 0.7470876E+00[ 0.829E+00, 0.665E+00] d Ewald = 0.7469480E+00 0.140E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2611039E-02 (-0.8426875E-01)
number of electron 54.0000044 magnetization 1.9999998
augmentation part 2.4269495 magnetization 0.0484439
free energy = -0.111051478134E+03 energy without entropy= -0.111057276039E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 2) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.3160745E-02 (-0.1590326E-02)
number of electron 54.0000043 magnetization 1.9999998
augmentation part 2.4263724 magnetization 0.0484664
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9408
0.9408
free energy = -0.111054638879E+03 energy without entropy= -0.111060436784E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1048378E-02 (-0.6060268E-04)
number of electron 54.0000043 magnetization 1.9999998
augmentation part 2.4265998 magnetization 0.0484598
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3943
0.7975 1.9911
free energy = -0.111055687257E+03 energy without entropy= -0.111061485163E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.1948648E-03 (-0.2792270E-04)
number of electron 54.0000043 magnetization 1.9999998
augmentation part 2.4267869 magnetization 0.0484385
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2793
2.3111 0.8778 0.6492
free energy = -0.111055492393E+03 energy without entropy= -0.111061290298E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 5) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.8500280E-03 (-0.4773240E-05)
number of electron 54.0000043 magnetization 1.9999998
augmentation part 2.4267188 magnetization 0.0484369
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1700
2.3417 0.8571 0.8571 0.6241
free energy = -0.111056342421E+03 energy without entropy= -0.111062140326E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 6) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.1601308E-04 (-0.1007262E-05)
number of electron 54.0000043 magnetization 1.9999998
augmentation part 2.4266301 magnetization 0.0484375
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2266
2.4285 1.2003 1.2003 0.7062 0.5979
free energy = -0.111056326408E+03 energy without entropy= -0.111062124313E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 7) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.5054264E-04 (-0.2723000E-06)
number of electron 54.0000043 magnetization 1.9999998
augmentation part 2.4266323 magnetization 0.0484366
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2320
2.4591 1.3569 1.3569 0.8951 0.7220 0.6019
free energy = -0.111056376950E+03 energy without entropy= -0.111062174856E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 8) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1902525E-04 (-0.1261908E-06)
number of electron 54.0000043 magnetization 1.9999998
augmentation part 2.4266408 magnetization 0.0484348
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2297
2.5060 1.4542 1.4542 0.9512 0.9512 0.6837 0.6074
free energy = -0.111056395975E+03 energy without entropy= -0.111062193881E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 9) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1389008E-04 (-0.4049708E-07)
number of electron 54.0000043 magnetization 1.9999998
augmentation part 2.4266409 magnetization 0.0484340
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2284
2.5393 1.5471 1.5471 1.0444 1.0444 0.8240 0.6676 0.6130
free energy = -0.111056409865E+03 energy without entropy= -0.111062207771E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 10) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.6765137E-05 (-0.1618814E-07)
number of electron 54.0000043 magnetization 1.9999998
augmentation part 2.4266409 magnetization 0.0484340
free energy = -0.111056416631E+03 energy without entropy= -0.111062214536E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.4249 2 -58.8221 3 -58.4500 4 -59.3615 5 -59.6854
6 -59.7373 7 -42.1070 8 -41.9092 9 -41.8900 10 -41.6705
11 -41.6838 12 -41.6733 13 -18.9912 14 -41.8181 15 -41.8154
16 -42.0274 17 -42.0233 18 -42.0292 19 -80.3284 20 -80.2284
21 -80.6909
E-fermi : -3.7539 XC(G=0): -0.2602 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6288 1.00000
2 -25.0703 1.00000
3 -24.6573 1.00000
4 -19.1745 1.00000
5 -17.1548 1.00000
6 -16.7536 1.00000
7 -16.1997 1.00000
8 -14.3923 1.00000
9 -12.9255 1.00000
10 -12.1037 1.00000
11 -11.8077 1.00000
12 -11.1308 1.00000
13 -11.0618 1.00000
14 -10.9967 1.00000
15 -10.5916 1.00000
16 -10.4346 1.00000
17 -10.1215 1.00000
18 -9.8175 1.00000
19 -8.8202 1.00000
20 -8.4725 1.00000
21 -7.7078 1.00000
22 -7.5381 1.00000
23 -7.3696 1.00000
24 -7.1039 1.00000
25 -6.9124 1.00000
26 -6.6621 1.00000
27 -6.3429 1.00000
28 -3.9223 1.00000
29 -1.7180 -0.00000
30 -1.3540 -0.00000
31 -0.5076 -0.00000
32 -0.2189 -0.00000
33 -0.0638 -0.00000
34 0.0200 -0.00000
35 0.0384 -0.00000
36 0.2078 -0.00000
37 0.2772 -0.00000
38 0.2958 -0.00000
39 0.3185 -0.00000
40 0.3480 -0.00000
41 0.3709 -0.00000
42 0.3900 -0.00000
43 0.4025 -0.00000
44 0.4583 -0.00000
45 0.5002 -0.00000
46 0.5438 -0.00000
47 0.5605 -0.00000
48 0.5947 -0.00000
49 0.6216 -0.00000
50 0.6372 -0.00000
51 0.6684 -0.00000
52 0.6928 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5714 1.00000
2 -25.0021 1.00000
3 -24.6253 1.00000
4 -18.9774 1.00000
5 -17.1203 1.00000
6 -16.7005 1.00000
7 -15.9911 1.00000
8 -14.1778 1.00000
9 -12.8766 1.00000
10 -12.0479 1.00000
11 -11.7491 1.00000
12 -11.0961 1.00000
13 -11.0266 1.00000
14 -10.9070 1.00000
15 -10.5808 1.00000
16 -10.3987 1.00000
17 -10.0593 1.00000
18 -9.7572 1.00000
19 -8.7368 1.00000
20 -8.2734 1.00000
21 -7.6348 1.00000
22 -7.2630 1.00000
23 -7.0571 1.00000
24 -6.8387 1.00000
25 -6.4239 1.00000
26 -6.2512 1.00000
27 -2.7295 -0.00000
28 -1.3642 -0.00000
29 -0.9854 -0.00000
30 -0.4252 -0.00000
31 -0.1655 -0.00000
32 -0.0177 -0.00000
33 0.0880 -0.00000
34 0.1268 -0.00000
35 0.2278 -0.00000
36 0.3119 -0.00000
37 0.3253 -0.00000
38 0.4013 -0.00000
39 0.4219 -0.00000
40 0.4750 -0.00000
41 0.4972 -0.00000
42 0.5097 -0.00000
43 0.5329 -0.00000
44 0.5407 -0.00000
45 0.5739 -0.00000
46 0.6232 -0.00000
47 0.6603 -0.00000
48 0.6657 -0.00000
49 0.6711 -0.00000
50 0.7137 -0.00000
51 0.7478 -0.00000
52 0.7713 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.703 27.498 0.003 -0.002 -0.002 0.005 -0.005 -0.004
27.498 38.381 0.004 -0.003 -0.003 0.007 -0.006 -0.006
0.003 0.004 4.358 0.003 0.002 8.132 0.005 0.004
-0.002 -0.003 0.003 4.365 0.002 0.005 8.144 0.004
-0.002 -0.003 0.002 0.002 4.357 0.004 0.004 8.129
0.005 0.007 8.132 0.005 0.004 15.182 0.009 0.008
-0.005 -0.006 0.005 8.144 0.004 0.009 15.205 0.007
-0.004 -0.006 0.004 0.004 8.129 0.008 0.007 15.176
pseudopotential strength for first ion, spin component: 2
19.668 27.449 -0.004 0.001 -0.005 -0.008 0.001 -0.009
27.449 38.313 -0.006 0.001 -0.006 -0.011 0.001 -0.012
-0.004 -0.006 4.343 0.002 -0.001 8.103 0.004 -0.002
0.001 0.001 0.002 4.347 0.001 0.004 8.110 0.001
-0.005 -0.006 -0.001 0.001 4.347 -0.002 0.001 8.111
-0.008 -0.011 8.103 0.004 -0.002 15.128 0.008 -0.003
0.001 0.001 0.004 8.110 0.001 0.008 15.142 0.002
-0.009 -0.012 -0.002 0.001 8.111 -0.003 0.002 15.144
total augmentation occupancy for first ion, spin component: 1
9.590 -4.996 -1.747 0.783 -0.714 0.644 -0.289 0.251
-4.996 2.943 1.168 -0.512 0.499 -0.384 0.169 -0.154
-1.747 1.168 4.648 -1.079 -0.671 -1.431 0.384 0.258
0.783 -0.512 -1.079 2.264 -0.916 0.385 -0.582 0.328
-0.714 0.499 -0.671 -0.916 6.113 0.259 0.327 -2.010
0.644 -0.384 -1.431 0.385 0.259 0.472 -0.140 -0.094
-0.289 0.169 0.384 -0.582 0.327 -0.140 0.164 -0.119
0.251 -0.154 0.258 0.328 -2.010 -0.094 -0.119 0.691
total augmentation occupancy for first ion, spin component: 2
0.411 -0.345 -0.050 0.018 -0.020 -0.017 0.008 -0.005
-0.345 0.355 0.127 -0.052 0.048 0.007 -0.004 0.002
-0.050 0.127 0.136 -0.032 0.029 -0.018 0.001 0.004
0.018 -0.052 -0.032 0.086 -0.010 0.002 -0.015 0.002
-0.020 0.048 0.029 -0.010 0.070 0.004 0.002 -0.028
-0.017 0.007 -0.018 0.002 0.004 0.006 -0.001 -0.002
0.008 -0.004 0.001 -0.015 0.002 -0.001 0.004 -0.001
-0.005 0.002 0.004 0.002 -0.028 -0.002 -0.001 0.011
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1361.64266 2614.14145 526.49863 54.67760 -662.38839 -554.24653
Hartree 1876.01122 3074.97585 1466.89620 79.15329 -521.66776 -448.04120
E(xc) -214.55846 -214.10606 -215.41905 -0.13863 -0.26661 -0.03497
Local -3799.65404 -6245.89045 -2574.42349 -132.29796 1178.79798 1000.03213
n-local -87.42351 -88.28895 -97.38469 0.66082 -3.70402 -3.79653
augment 13.47289 13.57226 15.88282 -0.32121 0.83520 0.92084
Kinetic 845.87898 842.07593 873.70041 -1.83879 8.82370 5.36790
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6861253 -2.5758064 -3.3050293 -0.1048815 0.4300990 0.2016428
in kB -0.4921522 -0.3439082 -0.4412702 -0.0140032 0.0574246 0.0269223
external PRESSURE = -0.4257769 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.107E+02 -.182E+02 0.187E+02 0.114E+02 0.172E+02 -.178E+02 -.586E+00 0.104E+01 -.961E+00 -.893E-03 -.129E-04 -.148E-03
-.956E+01 -.793E+02 0.970E+02 0.934E+01 0.789E+02 -.959E+02 0.185E+00 0.258E+00 -.105E+01 -.731E-03 -.367E-04 0.111E-03
-.312E+02 -.205E+03 -.998E+01 0.317E+02 0.206E+03 0.992E+01 -.244E+00 -.109E+01 0.364E-01 -.704E-03 -.449E-04 0.144E-03
0.152E+03 0.151E+03 -.102E+03 -.158E+03 -.153E+03 0.104E+03 0.585E+01 0.221E+01 -.249E+01 -.667E-03 -.126E-03 -.234E-03
-.220E+03 -.597E+02 0.588E+02 0.223E+03 0.646E+02 -.605E+02 -.320E+01 -.495E+01 0.174E+01 -.207E-03 -.108E-05 0.174E-03
0.161E+03 -.166E+03 -.153E+01 -.164E+03 0.172E+03 0.121E+01 0.285E+01 -.611E+01 0.326E+00 -.856E-03 0.192E-03 -.604E-03
0.165E+02 -.704E+01 0.866E+02 -.185E+02 0.634E+01 -.918E+02 0.192E+01 0.723E+00 0.512E+01 -.261E-03 -.277E-04 0.367E-04
0.201E+02 -.698E+02 0.335E+02 -.229E+02 0.737E+02 -.363E+02 0.267E+01 -.400E+01 0.293E+01 -.290E-03 -.212E-04 0.644E-04
-.365E+02 -.487E+02 -.525E+02 0.392E+02 0.504E+02 0.571E+02 -.277E+01 -.156E+01 -.468E+01 -.428E-04 0.178E-04 0.272E-04
0.701E+01 0.772E+02 -.385E+02 -.607E+01 -.823E+02 0.407E+02 -.905E+00 0.508E+01 -.228E+01 -.141E-03 0.151E-04 -.501E-04
0.428E+02 -.124E+02 -.700E+02 -.447E+02 0.159E+02 0.741E+02 0.188E+01 -.350E+01 -.402E+01 -.120E-03 -.763E-04 -.119E-03
0.694E+02 0.345E+02 0.334E+02 -.734E+02 -.349E+02 -.374E+02 0.401E+01 0.335E+00 0.394E+01 -.109E-03 0.232E-04 -.417E-04
0.430E+01 0.317E-01 0.250E+00 -.430E+01 -.324E-01 -.250E+00 0.147E-02 0.671E-03 0.875E-04 0.241E-04 0.284E-05 -.285E-05
-.660E+02 0.455E+01 0.656E+02 0.689E+02 -.536E+01 -.700E+02 -.305E+01 0.665E+00 0.455E+01 0.264E-04 -.173E-04 0.244E-04
-.757E+02 -.283E+02 -.438E+02 0.790E+02 0.304E+02 0.476E+02 -.347E+01 -.194E+01 -.389E+01 0.552E-04 0.447E-04 0.526E-04
0.872E+02 -.124E+02 0.475E+01 -.927E+02 0.117E+02 -.512E+01 0.556E+01 0.695E+00 0.338E+00 -.897E-04 0.391E-04 -.157E-03
0.144E+02 -.563E+02 -.605E+02 -.133E+02 0.593E+02 0.651E+02 -.110E+01 -.289E+01 -.469E+01 -.201E-03 0.428E-04 -.173E-03
0.159E+02 -.568E+02 0.521E+02 -.141E+02 0.598E+02 -.565E+02 -.168E+01 -.311E+01 0.435E+01 -.250E-03 0.931E-05 -.619E-04
-.895E+02 0.222E+03 -.579E+02 0.119E+03 -.240E+03 0.568E+02 -.294E+02 0.175E+02 0.112E+01 -.125E-02 -.152E-03 -.142E-03
-.214E+03 0.241E+03 -.240E+01 0.226E+03 -.277E+03 0.893E+01 -.116E+02 0.363E+02 -.657E+01 -.699E-03 0.307E-04 0.883E-04
0.184E+03 0.268E+02 -.238E-01 -.196E+03 -.538E+02 0.571E+01 0.118E+02 0.271E+02 -.566E+01 -.138E-02 0.708E-04 -.818E-03
-----------------------------------------------------------------------------------------------
0.214E+02 -.627E+02 0.119E+02 -.568E-13 -.114E-12 0.329E-13 -.214E+02 0.627E+02 -.119E+02 -.878E-02 -.273E-04 -.183E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.25340 9.66238 10.24814 0.125914 0.029219 -0.022314
7.22074 11.36303 9.28353 -0.035285 -0.122397 0.004201
7.14925 12.70623 9.72544 0.164596 0.095044 -0.021714
4.68520 7.73218 11.47734 0.036099 0.016534 0.034528
8.43068 10.47964 9.52619 0.172053 -0.017882 0.043437
4.07115 11.49728 10.33068 -0.019604 0.080433 0.002221
6.83382 11.21072 8.26729 -0.121976 0.025555 -0.137261
6.61955 13.47682 9.15808 -0.047711 -0.106000 0.180834
7.68191 13.00361 10.63088 -0.035860 0.111760 0.001808
4.86416 6.74024 11.91967 0.032192 0.006754 -0.075418
4.32602 8.40969 12.26265 -0.087136 0.053132 0.081419
3.90610 7.65998 10.70455 -0.023376 -0.041713 -0.026153
24.63862 9.97880 9.70259 0.001117 0.000656 -0.001592
9.03300 10.33943 8.60656 -0.146794 -0.142673 0.086367
9.10732 10.87362 10.30655 -0.123487 0.071617 -0.020141
2.98065 11.35663 10.26233 0.021309 -0.017015 -0.037232
4.29019 12.05867 11.25195 0.008920 0.055536 -0.006631
4.40464 12.09723 9.46971 0.075339 -0.069657 -0.044390
5.91702 8.19278 10.93401 0.128173 -0.191167 -0.022481
7.88051 9.21920 9.96324 -0.079923 0.090144 -0.048856
4.67258 10.21284 10.38959 -0.044560 0.072121 0.029367
-----------------------------------------------------------------------------------
total drift: -0.031313 -0.012682 0.031381
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.0564166306 eV
energy without entropy= -111.0622145360 energy(sigma->0) = -111.05834927
d Force = 0.7498276E-02[ 0.645E-02, 0.855E-02] d Energy = 0.7540029E-02-0.418E-04
d Force = 0.1097543E+01[ 0.113E+01, 0.107E+01] d Ewald = 0.1097546E+01-0.342E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.007540 1 .order -0.007498 -0.008549 -0.006447
(g-gl).g = 0.279E-01 g.g = 0.287E-01 gl.gl = 0.306E-01
g(Force) = 0.287E-01 g(Stress)= 0.000E+00 ortho = 0.430E-03
gamma = 0.91310
trial = 0.29338
opt step = 0.94391 (harmonic = 1.19341) maximal distance =0.03996228
next E = -111.064020 (d E = -0.01514)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.5866896E-02 (-0.4143423E+00)
number of electron 54.0000068 magnetization 1.9999999
augmentation part 2.4248523 magnetization 0.0486874
free energy = -0.111050542969E+03 energy without entropy= -0.111056340875E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 2) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1025600E-01 (-0.7831963E-02)
number of electron 54.0000067 magnetization 1.9999999
augmentation part 2.4239730 magnetization 0.0487323
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9386
0.9386
free energy = -0.111060798970E+03 energy without entropy= -0.111066596876E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 3) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.2618771E-02 (-0.2944769E-03)
number of electron 54.0000067 magnetization 1.9999999
augmentation part 2.4242384 magnetization 0.0487686
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3845
0.7981 1.9709
free energy = -0.111063417741E+03 energy without entropy= -0.111069215646E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 4) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.3484001E-03 (-0.1326108E-03)
number of electron 54.0000067 magnetization 1.9999999
augmentation part 2.4246000 magnetization 0.0487425
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2807
2.3112 0.8841 0.6468
free energy = -0.111063069341E+03 energy without entropy= -0.111068867246E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 5) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2254399E-02 (-0.2253803E-04)
number of electron 54.0000067 magnetization 1.9999999
augmentation part 2.4244966 magnetization 0.0487254
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1703
2.3428 0.8591 0.8591 0.6203
free energy = -0.111065323740E+03 energy without entropy= -0.111071121645E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 6) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) : 0.4189942E-04 (-0.5067372E-05)
number of electron 54.0000067 magnetization 1.9999999
augmentation part 2.4242796 magnetization 0.0487253
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2184
2.4246 1.1832 1.1832 0.7053 0.5957
free energy = -0.111065281841E+03 energy without entropy= -0.111071079746E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 7) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.1321743E-03 (-0.6374719E-06)
number of electron 54.0000067 magnetization 1.9999999
augmentation part 2.4243064 magnetization 0.0487206
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2409
2.4725 1.3717 1.3717 0.9038 0.7267 0.5988
free energy = -0.111065414015E+03 energy without entropy= -0.111071211920E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 8) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.5932011E-04 (-0.5065483E-06)
number of electron 54.0000067 magnetization 1.9999999
augmentation part 2.4243390 magnetization 0.0487142
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2218
2.5297 1.7339 1.1429 0.9276 0.9276 0.6859 0.6050
free energy = -0.111065473335E+03 energy without entropy= -0.111071271240E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 9) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3962302E-04 (-0.1273047E-06)
number of electron 54.0000067 magnetization 1.9999999
augmentation part 2.4243319 magnetization 0.0487130
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2221
2.5525 1.5925 1.3456 1.0843 1.0843 0.8360 0.6723 0.6090
free energy = -0.111065512958E+03 energy without entropy= -0.111071310863E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 10) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.2655775E-04 (-0.9386358E-07)
number of electron 54.0000067 magnetization 1.9999999
augmentation part 2.4243236 magnetization 0.0487133
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2607
2.5946 1.9956 1.4431 1.4431 0.9095 0.9095 0.7767 0.6130 0.6611
free energy = -0.111065539516E+03 energy without entropy= -0.111071337421E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 11) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2436816E-04 (-0.7020646E-07)
number of electron 54.0000067 magnetization 1.9999999
augmentation part 2.4243226 magnetization 0.0487119
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2787
2.7229 2.2535 1.4833 1.4833 0.9809 0.9809 0.8830 0.6171 0.6506 0.7312
free energy = -0.111065563884E+03 energy without entropy= -0.111071361789E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 12) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1799218E-04 (-0.5266013E-07)
number of electron 54.0000067 magnetization 1.9999999
augmentation part 2.4243244 magnetization 0.0487103
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3589
3.2383 2.3506 1.7096 1.7096 0.9974 0.9974 1.0998 0.8809 0.6204 0.6445
0.6995
free energy = -0.111065581876E+03 energy without entropy= -0.111071379781E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 13) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2402469E-04 (-0.8851312E-07)
number of electron 54.0000067 magnetization 1.9999999
augmentation part 2.4243267 magnetization 0.0487088
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4233
4.1565 2.5092 2.0347 1.3168 1.3168 1.0333 1.0333 0.9598 0.7902 0.6283
0.6283 0.6719
free energy = -0.111065605901E+03 energy without entropy= -0.111071403806E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 14) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.9681794E-05 (-0.2838309E-07)
number of electron 54.0000067 magnetization 1.9999999
augmentation part 2.4243267 magnetization 0.0487088
free energy = -0.111065615583E+03 energy without entropy= -0.111071413488E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.4195 2 -58.8243 3 -58.4388 4 -59.3879 5 -59.6657
6 -59.7506 7 -42.0787 8 -41.9031 9 -41.9185 10 -41.6585
11 -41.6606 12 -41.6475 13 -19.4277 14 -41.8299 15 -41.8429
16 -42.0452 17 -42.0416 18 -42.0475 19 -80.3350 20 -80.2053
21 -80.7087
E-fermi : -3.7294 XC(G=0): -0.2633 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6200 1.00000
2 -25.0507 1.00000
3 -24.6393 1.00000
4 -19.1422 1.00000
5 -17.1683 1.00000
6 -16.7540 1.00000
7 -16.1983 1.00000
8 -14.3884 1.00000
9 -12.9274 1.00000
10 -12.1096 1.00000
11 -11.7944 1.00000
12 -11.1282 1.00000
13 -11.0547 1.00000
14 -10.9798 1.00000
15 -10.5711 1.00000
16 -10.4305 1.00000
17 -10.1071 1.00000
18 -9.8017 1.00000
19 -8.8216 1.00000
20 -8.4743 1.00000
21 -7.7196 1.00000
22 -7.5393 1.00000
23 -7.3728 1.00000
24 -7.1110 1.00000
25 -6.9256 1.00000
26 -6.6685 1.00000
27 -6.3409 1.00000
28 -3.8978 1.00000
29 -1.6989 -0.00000
30 -1.3618 -0.00000
31 -0.5133 -0.00000
32 -0.2215 -0.00000
33 -0.0650 -0.00000
34 0.0205 -0.00000
35 0.0364 -0.00000
36 0.2022 -0.00000
37 0.2748 -0.00000
38 0.2882 -0.00000
39 0.3178 -0.00000
40 0.3457 -0.00000
41 0.3714 -0.00000
42 0.3855 -0.00000
43 0.3973 -0.00000
44 0.4571 -0.00000
45 0.5002 -0.00000
46 0.5411 -0.00000
47 0.5543 -0.00000
48 0.5902 -0.00000
49 0.6110 -0.00000
50 0.6347 -0.00000
51 0.6614 -0.00000
52 0.6836 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5624 1.00000
2 -24.9824 1.00000
3 -24.6073 1.00000
4 -18.9482 1.00000
5 -17.1343 1.00000
6 -16.7000 1.00000
7 -15.9894 1.00000
8 -14.1722 1.00000
9 -12.8792 1.00000
10 -12.0548 1.00000
11 -11.7367 1.00000
12 -11.0936 1.00000
13 -11.0281 1.00000
14 -10.8841 1.00000
15 -10.5596 1.00000
16 -10.3954 1.00000
17 -10.0443 1.00000
18 -9.7401 1.00000
19 -8.7371 1.00000
20 -8.2813 1.00000
21 -7.6475 1.00000
22 -7.2687 1.00000
23 -7.0618 1.00000
24 -6.8612 1.00000
25 -6.4200 1.00000
26 -6.2405 1.00000
27 -2.7015 -0.00000
28 -1.3545 -0.00000
29 -0.9876 -0.00000
30 -0.4319 -0.00000
31 -0.1726 -0.00000
32 -0.0186 -0.00000
33 0.0928 -0.00000
34 0.1244 -0.00000
35 0.2255 -0.00000
36 0.3117 -0.00000
37 0.3249 -0.00000
38 0.3934 -0.00000
39 0.4178 -0.00000
40 0.4722 -0.00000
41 0.4985 -0.00000
42 0.5078 -0.00000
43 0.5351 -0.00000
44 0.5385 -0.00000
45 0.5716 -0.00000
46 0.6189 -0.00000
47 0.6531 -0.00000
48 0.6617 -0.00000
49 0.6733 -0.00000
50 0.7070 -0.00000
51 0.7465 -0.00000
52 0.7697 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.703 27.497 0.003 -0.002 -0.002 0.005 -0.004 -0.005
27.497 38.380 0.004 -0.003 -0.003 0.007 -0.005 -0.006
0.003 0.004 4.358 0.003 0.002 8.132 0.005 0.004
-0.002 -0.003 0.003 4.365 0.002 0.005 8.144 0.004
-0.002 -0.003 0.002 0.002 4.357 0.004 0.004 8.128
0.005 0.007 8.132 0.005 0.004 15.182 0.009 0.008
-0.004 -0.005 0.005 8.144 0.004 0.009 15.205 0.007
-0.005 -0.006 0.004 0.004 8.128 0.008 0.007 15.176
pseudopotential strength for first ion, spin component: 2
19.668 27.449 -0.004 0.001 -0.005 -0.008 0.002 -0.009
27.449 38.313 -0.006 0.002 -0.007 -0.011 0.003 -0.013
-0.004 -0.006 4.343 0.002 -0.001 8.103 0.004 -0.002
0.001 0.002 0.002 4.347 0.001 0.004 8.110 0.001
-0.005 -0.007 -0.001 0.001 4.347 -0.002 0.001 8.111
-0.008 -0.011 8.103 0.004 -0.002 15.129 0.008 -0.003
0.002 0.003 0.004 8.110 0.001 0.008 15.142 0.002
-0.009 -0.013 -0.002 0.001 8.111 -0.003 0.002 15.144
total augmentation occupancy for first ion, spin component: 1
9.610 -5.007 -1.732 0.805 -0.766 0.639 -0.297 0.272
-5.007 2.950 1.158 -0.528 0.532 -0.381 0.174 -0.166
-1.732 1.158 4.668 -1.072 -0.686 -1.439 0.381 0.264
0.805 -0.528 -1.072 2.268 -0.930 0.382 -0.583 0.333
-0.766 0.532 -0.686 -0.930 6.112 0.265 0.332 -2.010
0.639 -0.381 -1.439 0.382 0.265 0.475 -0.139 -0.097
-0.297 0.174 0.381 -0.583 0.332 -0.139 0.164 -0.121
0.272 -0.166 0.264 0.333 -2.010 -0.097 -0.121 0.690
total augmentation occupancy for first ion, spin component: 2
0.411 -0.345 -0.050 0.018 -0.020 -0.017 0.009 -0.005
-0.345 0.355 0.126 -0.054 0.047 0.007 -0.004 0.001
-0.050 0.126 0.133 -0.033 0.028 -0.017 0.001 0.004
0.018 -0.054 -0.033 0.088 -0.011 0.002 -0.015 0.002
-0.020 0.047 0.028 -0.011 0.070 0.004 0.002 -0.028
-0.017 0.007 -0.017 0.002 0.004 0.006 -0.001 -0.002
0.009 -0.004 0.001 -0.015 0.002 -0.001 0.004 -0.001
-0.005 0.001 0.004 0.002 -0.028 -0.002 -0.001 0.011
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1363.38462 2613.57159 522.68597 51.85839 -661.15017 -553.75271
Hartree 1874.82284 3075.78220 1464.84392 77.81177 -520.74879 -448.69807
E(xc) -214.47438 -214.05655 -215.37596 -0.14514 -0.26086 -0.02655
Local -3799.58315 -6246.51814 -2568.97275 -128.30957 1176.55650 1000.56122
n-local -87.36329 -88.13002 -97.27302 0.64685 -3.76468 -3.78425
augment 13.46873 13.56806 15.87668 -0.32008 0.85334 0.91561
Kinetic 844.90257 841.77319 873.87692 -1.59581 8.87495 4.97049
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.8979128 -3.0655223 -3.3940897 -0.0535838 0.3602867 0.1857308
in kB -0.5204290 -0.4092925 -0.4531611 -0.0071542 0.0481036 0.0247978
external PRESSURE = -0.4609609 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.110E+02 -.177E+02 0.188E+02 0.117E+02 0.167E+02 -.180E+02 -.388E+00 0.103E+01 -.909E+00 -.821E-04 -.534E-04 -.276E-04
-.101E+02 -.803E+02 0.985E+02 0.989E+01 0.801E+02 -.975E+02 0.398E-01 0.324E+00 -.992E+00 -.138E-03 -.539E-04 0.797E-04
-.310E+02 -.204E+03 -.105E+02 0.313E+02 0.205E+03 0.104E+02 -.234E+00 -.120E+01 -.796E-01 -.177E-03 -.679E-04 0.155E-03
0.151E+03 0.151E+03 -.101E+03 -.157E+03 -.153E+03 0.103E+03 0.578E+01 0.222E+01 -.250E+01 -.304E-04 -.224E-05 -.127E-03
-.220E+03 -.594E+02 0.591E+02 0.223E+03 0.642E+02 -.608E+02 -.322E+01 -.493E+01 0.173E+01 -.100E-03 0.221E-04 0.782E-05
0.161E+03 -.165E+03 0.821E-01 -.164E+03 0.171E+03 -.471E+00 0.286E+01 -.612E+01 0.381E+00 -.219E-03 0.149E-03 -.976E-04
0.169E+02 -.713E+01 0.862E+02 -.189E+02 0.646E+01 -.913E+02 0.197E+01 0.702E+00 0.505E+01 -.400E-04 -.171E-04 0.232E-04
0.217E+02 -.695E+02 0.325E+02 -.246E+02 0.734E+02 -.351E+02 0.285E+01 -.394E+01 0.284E+01 -.366E-04 -.223E-04 0.286E-04
-.380E+02 -.488E+02 -.516E+02 0.410E+02 0.506E+02 0.564E+02 -.295E+01 -.158E+01 -.462E+01 -.574E-04 -.223E-04 -.220E-07
0.694E+01 0.770E+02 -.383E+02 -.602E+01 -.819E+02 0.404E+02 -.896E+00 0.504E+01 -.226E+01 -.274E-04 -.311E-04 -.123E-04
0.428E+02 -.120E+02 -.696E+02 -.448E+02 0.155E+02 0.736E+02 0.188E+01 -.345E+01 -.399E+01 -.433E-04 0.133E-04 -.104E-04
0.690E+02 0.344E+02 0.333E+02 -.729E+02 -.348E+02 -.371E+02 0.397E+01 0.342E+00 0.388E+01 -.609E-04 -.644E-05 -.463E-04
0.430E+01 0.323E-01 0.251E+00 -.430E+01 -.329E-01 -.251E+00 0.152E-02 0.683E-03 0.881E-04 0.184E-04 0.140E-05 -.287E-05
-.662E+02 0.491E+01 0.657E+02 0.691E+02 -.576E+01 -.702E+02 -.308E+01 0.712E+00 0.457E+01 -.353E-04 -.578E-07 0.397E-04
-.759E+02 -.286E+02 -.435E+02 0.794E+02 0.307E+02 0.475E+02 -.351E+01 -.198E+01 -.390E+01 -.219E-04 -.796E-05 -.338E-05
0.871E+02 -.125E+02 0.550E+01 -.926E+02 0.117E+02 -.591E+01 0.557E+01 0.684E+00 0.392E+00 -.122E-03 0.128E-04 -.410E-04
0.147E+02 -.569E+02 -.600E+02 -.136E+02 0.599E+02 0.646E+02 -.108E+01 -.296E+01 -.467E+01 -.374E-04 0.307E-04 0.962E-05
0.157E+02 -.563E+02 0.526E+02 -.139E+02 0.592E+02 -.570E+02 -.171E+01 -.307E+01 0.437E+01 -.623E-04 0.220E-04 -.380E-04
-.886E+02 0.223E+03 -.579E+02 0.118E+03 -.241E+03 0.568E+02 -.295E+02 0.176E+02 0.111E+01 -.577E-04 -.362E-05 -.174E-03
-.214E+03 0.241E+03 -.256E+01 0.225E+03 -.277E+03 0.902E+01 -.115E+02 0.361E+02 -.646E+01 -.197E-03 0.420E-04 -.772E-05
0.184E+03 0.256E+02 -.517E+01 -.196E+03 -.523E+02 0.115E+02 0.119E+02 0.268E+02 -.634E+01 0.353E-04 -.752E-04 0.200E-03
-----------------------------------------------------------------------------------------------
0.212E+02 -.623E+02 0.124E+02 -.853E-13 0.426E-13 0.320E-13 -.212E+02 0.623E+02 -.124E+02 -.149E-02 -.703E-04 -.447E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.25186 9.66287 10.25201 0.273673 0.028159 -0.078655
7.22467 11.35974 9.28159 -0.204417 0.150393 0.007302
7.14427 12.70577 9.73540 0.130112 -0.169748 -0.242238
4.68594 7.72696 11.47811 -0.026773 0.020521 0.025263
8.43281 10.48110 9.52423 0.087621 -0.096309 -0.000397
4.07569 11.50530 10.32551 0.016367 0.028105 -0.009419
6.82403 11.20932 8.26654 -0.056043 0.035958 -0.033898
6.58033 13.46588 9.18562 0.004368 -0.108115 0.207783
7.70427 13.00321 10.62004 -0.010989 0.157749 0.097728
4.86557 6.73195 11.92067 0.032182 0.097156 -0.118027
4.32113 8.40390 12.26702 -0.023030 -0.015078 -0.015657
3.90238 7.65275 10.70294 0.100904 -0.023126 0.067828
24.63883 9.97892 9.70204 0.000791 0.000733 -0.001035
9.03422 10.33381 8.60860 -0.104660 -0.139508 0.006612
9.10881 10.87833 10.29876 -0.070709 0.093198 0.069927
2.98599 11.36623 10.24739 0.017631 -0.037332 -0.020148
4.28970 12.07708 11.24058 0.004672 0.053902 0.017191
4.41611 12.09633 9.46140 0.086453 -0.085331 -0.052119
5.92042 8.19149 10.93447 -0.020372 -0.247541 0.043557
7.88149 9.22083 9.96349 -0.088649 0.094242 0.001654
4.67800 10.21921 10.40458 -0.149132 0.161970 0.026746
-----------------------------------------------------------------------------------
total drift: -0.024419 -0.013813 0.020731
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.0656155825 eV
energy without entropy= -111.0714134879 energy(sigma->0) = -111.06754822
d Force = 0.9078376E-02[ 0.386E-02, 0.143E-01] d Energy = 0.9198952E-02-0.121E-03
d Force = 0.2640507E+01[ 0.278E+01, 0.250E+01] d Ewald = 0.2640644E+01-0.138E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.3100553E-02 (-0.5668715E-01)
number of electron 54.0000060 magnetization 1.9999999
augmentation part 2.4236335 magnetization 0.0488004
free energy = -0.111062505348E+03 energy without entropy= -0.111068303253E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 2) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2420824E-02 (-0.1076702E-02)
number of electron 54.0000060 magnetization 1.9999999
augmentation part 2.4231697 magnetization 0.0488223
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9386
0.9386
free energy = -0.111064926172E+03 energy without entropy= -0.111070724078E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 3) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.8614112E-03 (-0.4040477E-04)
number of electron 54.0000060 magnetization 1.9999999
augmentation part 2.4233525 magnetization 0.0488379
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3906
0.7971 1.9841
free energy = -0.111065787583E+03 energy without entropy= -0.111071585489E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 4) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.1742997E-03 (-0.1911748E-04)
number of electron 54.0000060 magnetization 1.9999999
augmentation part 2.4235230 magnetization 0.0488303
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2784
2.3086 0.8785 0.6481
free energy = -0.111065613284E+03 energy without entropy= -0.111071411189E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 5) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.6768450E-03 (-0.3252063E-05)
number of electron 54.0000060 magnetization 1.9999999
augmentation part 2.4234689 magnetization 0.0488248
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1691
2.3394 0.8561 0.8561 0.6246
free energy = -0.111066290129E+03 energy without entropy= -0.111072088034E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 6) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) : 0.1641290E-04 (-0.7229408E-06)
number of electron 54.0000060 magnetization 1.9999999
augmentation part 2.4233893 magnetization 0.0488229
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2256
2.4280 1.1995 1.1995 0.7047 0.5964
free energy = -0.111066273716E+03 energy without entropy= -0.111072071621E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 7) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.4102799E-04 (-0.1842955E-06)
number of electron 54.0000060 magnetization 1.9999999
augmentation part 2.4233898 magnetization 0.0488207
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2297
2.4575 1.3509 1.3509 0.8947 0.7237 0.6003
free energy = -0.111066314744E+03 energy without entropy= -0.111072112649E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 8) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1701886E-04 (-0.8574349E-07)
number of electron 54.0000060 magnetization 1.9999999
augmentation part 2.4233967 magnetization 0.0488191
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2298
2.5068 1.5268 1.3704 0.9580 0.9580 0.6829 0.6055
free energy = -0.111066331763E+03 energy without entropy= -0.111072129668E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 9) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1207863E-04 (-0.2732606E-07)
number of electron 54.0000060 magnetization 1.9999999
augmentation part 2.4233976 magnetization 0.0488187
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2291
2.5417 1.5449 1.5449 1.0537 1.0537 0.8166 0.6665 0.6104
free energy = -0.111066343841E+03 energy without entropy= -0.111072141747E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 10) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.6746322E-05 (-0.1155147E-07)
number of electron 54.0000060 magnetization 1.9999999
augmentation part 2.4233976 magnetization 0.0488187
free energy = -0.111066350588E+03 energy without entropy= -0.111072148493E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.4178 2 -58.8253 3 -58.4358 4 -59.3975 5 -59.6591
6 -59.7554 7 -42.0681 8 -41.8979 9 -41.9271 10 -41.6541
11 -41.6522 12 -41.6380 13 -19.1102 14 -41.8347 15 -41.8536
16 -42.0514 17 -42.0479 18 -42.0540 19 -80.3378 20 -80.1971
21 -80.7150
E-fermi : -3.7206 XC(G=0): -0.2607 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6166 1.00000
2 -25.0434 1.00000
3 -24.6327 1.00000
4 -19.1304 1.00000
5 -17.1732 1.00000
6 -16.7537 1.00000
7 -16.1974 1.00000
8 -14.3864 1.00000
9 -12.9279 1.00000
10 -12.1116 1.00000
11 -11.7896 1.00000
12 -11.1274 1.00000
13 -11.0529 1.00000
14 -10.9720 1.00000
15 -10.5633 1.00000
16 -10.4290 1.00000
17 -10.1014 1.00000
18 -9.7959 1.00000
19 -8.8218 1.00000
20 -8.4753 1.00000
21 -7.7241 1.00000
22 -7.5396 1.00000
23 -7.3742 1.00000
24 -7.1136 1.00000
25 -6.9303 1.00000
26 -6.6702 1.00000
27 -6.3402 1.00000
28 -3.8890 1.00000
29 -1.6917 -0.00000
30 -1.3651 -0.00000
31 -0.5140 -0.00000
32 -0.2210 -0.00000
33 -0.0674 -0.00000
34 0.0235 -0.00000
35 0.0369 -0.00000
36 0.2086 -0.00000
37 0.2771 -0.00000
38 0.2926 -0.00000
39 0.3178 -0.00000
40 0.3481 -0.00000
41 0.3692 -0.00000
42 0.3864 -0.00000
43 0.4016 -0.00000
44 0.4566 -0.00000
45 0.5014 -0.00000
46 0.5438 -0.00000
47 0.5570 -0.00000
48 0.5930 -0.00000
49 0.6205 -0.00000
50 0.6355 -0.00000
51 0.6670 -0.00000
52 0.6867 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5591 1.00000
2 -24.9751 1.00000
3 -24.6006 1.00000
4 -18.9377 1.00000
5 -17.1395 1.00000
6 -16.6994 1.00000
7 -15.9885 1.00000
8 -14.1694 1.00000
9 -12.8799 1.00000
10 -12.0571 1.00000
11 -11.7321 1.00000
12 -11.0927 1.00000
13 -11.0284 1.00000
14 -10.8752 1.00000
15 -10.5515 1.00000
16 -10.3941 1.00000
17 -10.0386 1.00000
18 -9.7338 1.00000
19 -8.7369 1.00000
20 -8.2845 1.00000
21 -7.6523 1.00000
22 -7.2712 1.00000
23 -7.0636 1.00000
24 -6.8693 1.00000
25 -6.4184 1.00000
26 -6.2362 1.00000
27 -2.6913 -0.00000
28 -1.3511 -0.00000
29 -0.9887 -0.00000
30 -0.4335 -0.00000
31 -0.1710 -0.00000
32 -0.0186 -0.00000
33 0.0929 -0.00000
34 0.1256 -0.00000
35 0.2255 -0.00000
36 0.3122 -0.00000
37 0.3268 -0.00000
38 0.3991 -0.00000
39 0.4196 -0.00000
40 0.4741 -0.00000
41 0.5003 -0.00000
42 0.5084 -0.00000
43 0.5349 -0.00000
44 0.5407 -0.00000
45 0.5748 -0.00000
46 0.6222 -0.00000
47 0.6584 -0.00000
48 0.6642 -0.00000
49 0.6690 -0.00000
50 0.7112 -0.00000
51 0.7487 -0.00000
52 0.7712 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.703 27.497 0.003 -0.002 -0.002 0.005 -0.004 -0.005
27.497 38.379 0.004 -0.003 -0.003 0.007 -0.005 -0.007
0.003 0.004 4.358 0.003 0.002 8.132 0.005 0.004
-0.002 -0.003 0.003 4.365 0.002 0.005 8.144 0.004
-0.002 -0.003 0.002 0.002 4.357 0.004 0.004 8.128
0.005 0.007 8.132 0.005 0.004 15.182 0.009 0.008
-0.004 -0.005 0.005 8.144 0.004 0.009 15.205 0.007
-0.005 -0.007 0.004 0.004 8.128 0.008 0.007 15.176
pseudopotential strength for first ion, spin component: 2
19.668 27.449 -0.004 0.001 -0.005 -0.008 0.002 -0.009
27.449 38.313 -0.006 0.002 -0.007 -0.011 0.003 -0.013
-0.004 -0.006 4.343 0.002 -0.001 8.103 0.004 -0.002
0.001 0.002 0.002 4.347 0.001 0.004 8.110 0.001
-0.005 -0.007 -0.001 0.001 4.347 -0.002 0.001 8.112
-0.008 -0.011 8.103 0.004 -0.002 15.129 0.008 -0.003
0.002 0.003 0.004 8.110 0.001 0.008 15.142 0.002
-0.009 -0.013 -0.002 0.001 8.112 -0.003 0.002 15.144
total augmentation occupancy for first ion, spin component: 1
9.617 -5.011 -1.726 0.813 -0.785 0.637 -0.299 0.279
-5.011 2.952 1.154 -0.534 0.544 -0.379 0.176 -0.171
-1.726 1.154 4.675 -1.069 -0.692 -1.442 0.380 0.266
0.813 -0.534 -1.069 2.270 -0.935 0.380 -0.583 0.335
-0.785 0.544 -0.692 -0.935 6.112 0.267 0.334 -2.009
0.637 -0.379 -1.442 0.380 0.267 0.476 -0.138 -0.098
-0.299 0.176 0.380 -0.583 0.334 -0.138 0.164 -0.122
0.279 -0.171 0.266 0.335 -2.009 -0.098 -0.122 0.690
total augmentation occupancy for first ion, spin component: 2
0.411 -0.345 -0.050 0.019 -0.020 -0.017 0.009 -0.005
-0.345 0.355 0.125 -0.055 0.047 0.008 -0.004 0.001
-0.050 0.125 0.132 -0.034 0.027 -0.017 0.001 0.004
0.019 -0.055 -0.034 0.088 -0.011 0.002 -0.015 0.002
-0.020 0.047 0.027 -0.011 0.070 0.004 0.002 -0.028
-0.017 0.008 -0.017 0.002 0.004 0.006 -0.001 -0.002
0.009 -0.004 0.001 -0.015 0.002 -0.001 0.004 -0.001
-0.005 0.001 0.004 0.002 -0.028 -0.002 -0.001 0.011
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1364.02721 2613.27492 521.29134 50.86993 -660.67606 -553.63965
Hartree 1874.35550 3076.01969 1464.10342 77.33343 -520.39858 -448.95532
E(xc) -214.44053 -214.03582 -215.35739 -0.14735 -0.25876 -0.02374
Local -3799.52119 -6246.60791 -2566.99904 -126.89957 1175.70425 1000.82782
n-local -87.33321 -88.06600 -97.23063 0.64007 -3.78619 -3.77913
augment 13.46743 13.56685 15.87540 -0.31982 0.86004 0.91375
Kinetic 844.52000 841.65160 873.92962 -1.50641 8.89608 4.82899
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.9806481 -3.2525192 -3.4431370 -0.0297166 0.3407776 0.1727253
in kB -0.5314753 -0.4342594 -0.4597097 -0.0039676 0.0454988 0.0230614
external PRESSURE = -0.4751481 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.111E+02 -.175E+02 0.188E+02 0.118E+02 0.165E+02 -.180E+02 -.314E+00 0.102E+01 -.887E+00 -.756E-03 -.493E-04 -.135E-03
-.103E+02 -.806E+02 0.990E+02 0.101E+02 0.805E+02 -.980E+02 -.150E-01 0.348E+00 -.971E+00 -.604E-03 -.779E-04 0.982E-04
-.309E+02 -.204E+03 -.108E+02 0.312E+02 0.205E+03 0.106E+02 -.230E+00 -.124E+01 -.123E+00 -.584E-03 -.108E-03 0.890E-04
0.151E+03 0.150E+03 -.101E+03 -.157E+03 -.153E+03 0.103E+03 0.576E+01 0.222E+01 -.250E+01 -.567E-03 -.128E-03 -.219E-03
-.220E+03 -.592E+02 0.592E+02 0.223E+03 0.640E+02 -.609E+02 -.323E+01 -.492E+01 0.172E+01 -.175E-03 -.313E-04 0.139E-03
0.161E+03 -.165E+03 0.669E+00 -.164E+03 0.171E+03 -.108E+01 0.287E+01 -.612E+01 0.402E+00 -.763E-03 0.127E-03 -.524E-03
0.171E+02 -.716E+01 0.861E+02 -.191E+02 0.650E+01 -.911E+02 0.198E+01 0.694E+00 0.502E+01 -.218E-03 -.331E-04 0.400E-04
0.223E+02 -.694E+02 0.321E+02 -.252E+02 0.732E+02 -.347E+02 0.291E+01 -.390E+01 0.280E+01 -.246E-03 -.375E-04 0.520E-04
-.386E+02 -.489E+02 -.513E+02 0.416E+02 0.506E+02 0.560E+02 -.302E+01 -.158E+01 -.460E+01 -.334E-04 -.294E-05 0.458E-05
0.692E+01 0.769E+02 -.382E+02 -.600E+01 -.818E+02 0.403E+02 -.892E+00 0.503E+01 -.225E+01 -.121E-03 0.629E-05 -.473E-04
0.429E+02 -.119E+02 -.695E+02 -.448E+02 0.153E+02 0.734E+02 0.189E+01 -.343E+01 -.397E+01 -.105E-03 -.712E-04 -.110E-03
0.689E+02 0.343E+02 0.332E+02 -.727E+02 -.347E+02 -.370E+02 0.395E+01 0.345E+00 0.385E+01 -.962E-04 0.147E-04 -.392E-04
0.430E+01 0.325E-01 0.251E+00 -.430E+01 -.332E-01 -.251E+00 0.155E-02 0.687E-03 0.856E-04 0.263E-04 0.260E-05 -.318E-05
-.662E+02 0.504E+01 0.657E+02 0.692E+02 -.591E+01 -.703E+02 -.309E+01 0.730E+00 0.458E+01 0.186E-04 -.175E-04 0.295E-04
-.760E+02 -.287E+02 -.435E+02 0.795E+02 0.308E+02 0.475E+02 -.353E+01 -.200E+01 -.391E+01 0.444E-04 0.272E-04 0.331E-04
0.870E+02 -.125E+02 0.578E+01 -.926E+02 0.117E+02 -.620E+01 0.557E+01 0.680E+00 0.412E+00 -.860E-04 0.291E-04 -.136E-03
0.148E+02 -.571E+02 -.598E+02 -.137E+02 0.601E+02 0.645E+02 -.108E+01 -.298E+01 -.467E+01 -.183E-03 0.239E-04 -.160E-03
0.156E+02 -.560E+02 0.527E+02 -.138E+02 0.590E+02 -.571E+02 -.173E+01 -.306E+01 0.438E+01 -.224E-03 -.304E-05 -.478E-04
-.883E+02 0.223E+03 -.579E+02 0.118E+03 -.241E+03 0.568E+02 -.295E+02 0.176E+02 0.111E+01 -.104E-02 -.155E-03 -.152E-03
-.214E+03 0.241E+03 -.261E+01 0.225E+03 -.277E+03 0.905E+01 -.114E+02 0.361E+02 -.642E+01 -.604E-03 -.193E-05 0.634E-04
0.184E+03 0.252E+02 -.707E+01 -.196E+03 -.517E+02 0.137E+02 0.119E+02 0.267E+02 -.659E+01 -.117E-02 0.101E-04 -.698E-03
-----------------------------------------------------------------------------------------------
0.211E+02 -.622E+02 0.126E+02 0.000E+00 -.199E-12 -.711E-14 -.211E+02 0.622E+02 -.126E+02 -.749E-02 -.477E-03 -.172E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.25129 9.66306 10.25344 0.327463 0.026341 -0.097805
7.22613 11.35852 9.28088 -0.271325 0.249346 0.007824
7.14242 12.70560 9.73908 0.115897 -0.257291 -0.322048
4.68621 7.72503 11.47839 -0.049672 0.023562 0.023143
8.43360 10.48164 9.52351 0.056565 -0.125354 -0.016627
4.07737 11.50826 10.32360 0.030994 0.007583 -0.012892
6.82041 11.20880 8.26626 -0.030469 0.039478 0.004075
6.56582 13.46183 9.19581 0.030685 -0.116241 0.223368
7.71254 13.00306 10.61603 -0.005491 0.174126 0.125668
4.86609 6.72888 11.92104 0.032153 0.130310 -0.133782
4.31933 8.40176 12.26864 0.000704 -0.039790 -0.051337
3.90100 7.65008 10.70234 0.146147 -0.016251 0.101650
24.63891 9.97896 9.70184 0.000682 0.000740 -0.001024
9.03467 10.33174 8.60935 -0.089063 -0.138585 -0.023046
9.10936 10.88007 10.29587 -0.050926 0.101429 0.103231
2.98796 11.36978 10.24186 0.017022 -0.045091 -0.013960
4.28952 12.08389 11.23638 0.003075 0.052691 0.024882
4.42035 12.09600 9.45833 0.090360 -0.091835 -0.054110
5.92167 8.19101 10.93464 -0.073872 -0.268120 0.067683
7.88186 9.22144 9.96358 -0.092065 0.095604 0.020461
4.68000 10.22157 10.41013 -0.188865 0.197350 0.024648
-----------------------------------------------------------------------------------
total drift: -0.022065 -0.013757 0.020685
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.0663505877 eV
energy without entropy= -111.0721484930 energy(sigma->0) = -111.06828322
d Force = 0.7043461E-03[-0.190E-04, 0.143E-02] d Energy = 0.7350051E-03-0.307E-04
d Force = 0.1048663E+01[ 0.107E+01, 0.103E+01] d Ewald = 0.1048674E+01-0.118E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 1) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1906437E-02 (-0.1022843E+00)
number of electron 54.0000045 magnetization 1.9999999
augmentation part 2.4233987 magnetization 0.0487430
free energy = -0.111068250278E+03 energy without entropy= -0.111074048184E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 2) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.3918552E-02 (-0.2201834E-02)
number of electron 54.0000045 magnetization 1.9999999
augmentation part 2.4222864 magnetization 0.0487554
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9630
0.9630
free energy = -0.111072168831E+03 energy without entropy= -0.111077966736E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 3) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.1115727E-02 (-0.5945309E-04)
number of electron 54.0000045 magnetization 1.9999999
augmentation part 2.4225316 magnetization 0.0486911
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4425
0.8528 2.0323
free energy = -0.111073284557E+03 energy without entropy= -0.111079082463E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.5960258E-03 (-0.4663357E-04)
number of electron 54.0000045 magnetization 1.9999999
augmentation part 2.4229948 magnetization 0.0486429
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2901
2.3088 0.8862 0.6752
free energy = -0.111072688532E+03 energy without entropy= -0.111078486437E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1147441E-02 (-0.8814480E-05)
number of electron 54.0000045 magnetization 1.9999999
augmentation part 2.4228816 magnetization 0.0486625
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1940
2.3640 0.8714 0.8714 0.6693
free energy = -0.111073835972E+03 energy without entropy= -0.111079633878E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 6) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.1405356E-04 (-0.2784492E-05)
number of electron 54.0000045 magnetization 1.9999999
augmentation part 2.4226687 magnetization 0.0486799
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1554
2.4208 1.0112 1.0112 0.7216 0.6122
free energy = -0.111073850026E+03 energy without entropy= -0.111079647931E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 7) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.6158892E-04 (-0.2425907E-06)
number of electron 54.0000045 magnetization 2.0000000
augmentation part 2.4227054 magnetization 0.0486808
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1983
2.4235 1.2556 1.2556 0.8809 0.7605 0.6138
free energy = -0.111073911615E+03 energy without entropy= -0.111079709520E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 8) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.5363072E-04 (-0.2936798E-06)
number of electron 54.0000045 magnetization 2.0000000
augmentation part 2.4227442 magnetization 0.0486808
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2330
2.5564 1.9066 1.0162 0.9322 0.9322 0.6730 0.6143
free energy = -0.111073965245E+03 energy without entropy= -0.111079763151E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 9) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.3664115E-04 (-0.9972989E-07)
number of electron 54.0000045 magnetization 2.0000000
augmentation part 2.4227309 magnetization 0.0486830
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1889
2.5903 1.8628 0.9023 0.9023 1.1191 0.8509 0.6690 0.6147
free energy = -0.111074001887E+03 energy without entropy= -0.111079799792E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 10) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1257850E-04 (-0.5942734E-07)
number of electron 54.0000045 magnetization 2.0000000
augmentation part 2.4227173 magnetization 0.0486832
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2053
2.5938 1.9477 1.1685 1.1685 0.9527 0.9527 0.7781 0.6188 0.6670
free energy = -0.111074014465E+03 energy without entropy= -0.111079812370E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 11) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1802383E-04 (-0.3057826E-07)
number of electron 54.0000045 magnetization 2.0000000
augmentation part 2.4227168 magnetization 0.0486843
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2868
2.7524 2.3424 1.5036 1.5036 0.9356 0.9356 0.8815 0.7335 0.6555 0.6246
free energy = -0.111074032489E+03 energy without entropy= -0.111079830394E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 12) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.1167879E-04 (-0.3548606E-07)
number of electron 54.0000045 magnetization 2.0000000
augmentation part 2.4227169 magnetization 0.0486855
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3388
3.4302 2.4682 1.6948 0.9785 0.9785 1.1739 1.1739 0.8899 0.6807 0.6291
0.6291
free energy = -0.111074044168E+03 energy without entropy= -0.111079842073E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 13) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2916351E-05 (-0.2053026E-07)
number of electron 54.0000045 magnetization 2.0000000
augmentation part 2.4227169 magnetization 0.0486855
free energy = -0.111074047084E+03 energy without entropy= -0.111079844989E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.4235 2 -58.8362 3 -58.4413 4 -59.3922 5 -59.6705
6 -59.7477 7 -42.0713 8 -41.9026 9 -41.9069 10 -41.6481
11 -41.6398 12 -41.6293 13 -19.0138 14 -41.8626 15 -41.8709
16 -42.0438 17 -42.0383 18 -42.0503 19 -80.3291 20 -80.2173
21 -80.7036
E-fermi : -3.7114 XC(G=0): -0.2585 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6050 1.00000
2 -25.0594 1.00000
3 -24.6271 1.00000
4 -19.1398 1.00000
5 -17.1583 1.00000
6 -16.7482 1.00000
7 -16.1994 1.00000
8 -14.3924 1.00000
9 -12.9209 1.00000
10 -12.1184 1.00000
11 -11.7906 1.00000
12 -11.1208 1.00000
13 -11.0468 1.00000
14 -10.9799 1.00000
15 -10.5544 1.00000
16 -10.4320 1.00000
17 -10.0992 1.00000
18 -9.8043 1.00000
19 -8.8347 1.00000
20 -8.4756 1.00000
21 -7.7146 1.00000
22 -7.5392 1.00000
23 -7.3652 1.00000
24 -7.1100 1.00000
25 -6.9336 1.00000
26 -6.6810 1.00000
27 -6.3462 1.00000
28 -3.8798 1.00000
29 -1.6943 -0.00000
30 -1.3741 -0.00000
31 -0.5119 -0.00000
32 -0.2156 -0.00000
33 -0.0622 -0.00000
34 0.0184 -0.00000
35 0.0419 -0.00000
36 0.2007 -0.00000
37 0.2789 -0.00000
38 0.2813 -0.00000
39 0.3240 -0.00000
40 0.3479 -0.00000
41 0.3745 -0.00000
42 0.3910 -0.00000
43 0.4085 -0.00000
44 0.4642 -0.00000
45 0.5085 -0.00000
46 0.5514 -0.00000
47 0.5591 -0.00000
48 0.5923 -0.00000
49 0.6098 -0.00000
50 0.6386 -0.00000
51 0.6604 -0.00000
52 0.6808 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5463 1.00000
2 -24.9895 1.00000
3 -24.5958 1.00000
4 -18.9474 1.00000
5 -17.1240 1.00000
6 -16.6915 1.00000
7 -15.9987 1.00000
8 -14.1726 1.00000
9 -12.8721 1.00000
10 -12.0629 1.00000
11 -11.7340 1.00000
12 -11.0857 1.00000
13 -11.0203 1.00000
14 -10.8845 1.00000
15 -10.5413 1.00000
16 -10.3978 1.00000
17 -10.0367 1.00000
18 -9.7444 1.00000
19 -8.7481 1.00000
20 -8.2836 1.00000
21 -7.6419 1.00000
22 -7.2637 1.00000
23 -7.0560 1.00000
24 -6.8701 1.00000
25 -6.4254 1.00000
26 -6.2510 1.00000
27 -2.6892 -0.00000
28 -1.3522 -0.00000
29 -0.9921 -0.00000
30 -0.4301 -0.00000
31 -0.1692 -0.00000
32 -0.0172 -0.00000
33 0.0945 -0.00000
34 0.1206 -0.00000
35 0.2280 -0.00000
36 0.3105 -0.00000
37 0.3291 -0.00000
38 0.3964 -0.00000
39 0.4169 -0.00000
40 0.4721 -0.00000
41 0.5070 -0.00000
42 0.5097 -0.00000
43 0.5359 -0.00000
44 0.5446 -0.00000
45 0.5825 -0.00000
46 0.6241 -0.00000
47 0.6534 -0.00000
48 0.6601 -0.00000
49 0.6748 -0.00000
50 0.7132 -0.00000
51 0.7573 -0.00000
52 0.7786 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.703 27.497 0.003 -0.002 -0.002 0.005 -0.004 -0.004
27.497 38.380 0.004 -0.003 -0.003 0.007 -0.005 -0.006
0.003 0.004 4.358 0.003 0.002 8.132 0.005 0.004
-0.002 -0.003 0.003 4.365 0.002 0.005 8.144 0.004
-0.002 -0.003 0.002 0.002 4.356 0.004 0.004 8.128
0.005 0.007 8.132 0.005 0.004 15.182 0.009 0.008
-0.004 -0.005 0.005 8.144 0.004 0.009 15.205 0.007
-0.004 -0.006 0.004 0.004 8.128 0.008 0.007 15.175
pseudopotential strength for first ion, spin component: 2
19.668 27.449 -0.004 0.001 -0.005 -0.008 0.003 -0.009
27.449 38.312 -0.006 0.002 -0.006 -0.011 0.004 -0.012
-0.004 -0.006 4.342 0.002 -0.001 8.103 0.004 -0.002
0.001 0.002 0.002 4.346 0.001 0.004 8.110 0.001
-0.005 -0.006 -0.001 0.001 4.347 -0.002 0.001 8.111
-0.008 -0.011 8.103 0.004 -0.002 15.128 0.008 -0.003
0.003 0.004 0.004 8.110 0.001 0.008 15.141 0.002
-0.009 -0.012 -0.002 0.001 8.111 -0.003 0.002 15.144
total augmentation occupancy for first ion, spin component: 1
9.565 -4.983 -1.706 0.792 -0.709 0.628 -0.290 0.250
-4.983 2.938 1.142 -0.523 0.497 -0.374 0.171 -0.153
-1.706 1.142 4.639 -1.050 -0.695 -1.428 0.372 0.267
0.792 -0.523 -1.050 2.259 -0.942 0.373 -0.579 0.338
-0.709 0.497 -0.695 -0.942 6.091 0.268 0.337 -2.002
0.628 -0.374 -1.428 0.373 0.268 0.471 -0.135 -0.098
-0.290 0.171 0.372 -0.579 0.337 -0.135 0.163 -0.123
0.250 -0.153 0.267 0.338 -2.002 -0.098 -0.123 0.687
total augmentation occupancy for first ion, spin component: 2
0.417 -0.351 -0.051 0.019 -0.019 -0.017 0.009 -0.005
-0.351 0.361 0.127 -0.056 0.045 0.008 -0.005 0.002
-0.051 0.127 0.133 -0.035 0.027 -0.017 0.001 0.004
0.019 -0.056 -0.035 0.089 -0.011 0.002 -0.015 0.003
-0.019 0.045 0.027 -0.011 0.070 0.004 0.002 -0.028
-0.017 0.008 -0.017 0.002 0.004 0.006 -0.001 -0.002
0.009 -0.005 0.001 -0.015 0.002 -0.001 0.004 -0.001
-0.005 0.002 0.004 0.003 -0.028 -0.002 -0.001 0.011
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1364.23836 2613.54745 519.61743 50.33608 -659.45145 -554.34542
Hartree 1873.58762 3076.32322 1463.37396 76.89701 -520.07291 -449.36218
E(xc) -214.41056 -214.01533 -215.34705 -0.14816 -0.25477 -0.02316
Local -3798.77569 -6247.12358 -2564.85443 -125.93783 1174.24562 1001.89946
n-local -87.33481 -88.10882 -97.17199 0.64319 -3.76955 -3.75957
augment 13.46087 13.56300 15.87012 -0.31747 0.86556 0.91280
Kinetic 844.16148 841.59409 874.05639 -1.47768 8.79358 4.75209
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.1285851 -3.2758331 -3.5114222 -0.0048552 0.3560754 0.0740196
in kB -0.5512271 -0.4373721 -0.4688268 -0.0006482 0.0475413 0.0098827
external PRESSURE = -0.4858087 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.986E+01 -.169E+02 0.183E+02 0.106E+02 0.159E+02 -.177E+02 -.582E+00 0.938E+00 -.730E+00 0.221E-03 0.691E-05 -.158E-03
-.107E+02 -.801E+02 0.996E+02 0.105E+02 0.799E+02 -.987E+02 -.732E-02 0.309E+00 -.972E+00 0.207E-03 -.738E-04 -.880E-04
-.314E+02 -.204E+03 -.111E+02 0.318E+02 0.206E+03 0.109E+02 -.238E+00 -.121E+01 -.556E-01 0.208E-03 -.504E-04 -.871E-05
0.151E+03 0.150E+03 -.100E+03 -.157E+03 -.152E+03 0.103E+03 0.575E+01 0.221E+01 -.250E+01 0.308E-03 0.473E-04 -.263E-03
-.220E+03 -.594E+02 0.595E+02 0.223E+03 0.642E+02 -.613E+02 -.330E+01 -.491E+01 0.175E+01 0.361E-03 -.762E-04 -.771E-04
0.161E+03 -.165E+03 0.141E+01 -.164E+03 0.171E+03 -.186E+01 0.287E+01 -.610E+01 0.433E+00 0.227E-03 -.850E-04 -.182E-03
0.172E+02 -.708E+01 0.860E+02 -.192E+02 0.643E+01 -.910E+02 0.199E+01 0.697E+00 0.500E+01 0.494E-04 -.234E-04 -.246E-04
0.231E+02 -.694E+02 0.314E+02 -.260E+02 0.732E+02 -.340E+02 0.299E+01 -.389E+01 0.273E+01 0.435E-04 -.491E-05 -.117E-04
-.390E+02 -.490E+02 -.508E+02 0.420E+02 0.507E+02 0.554E+02 -.304E+01 -.159E+01 -.452E+01 0.644E-04 -.998E-05 0.666E-05
0.688E+01 0.769E+02 -.381E+02 -.595E+01 -.818E+02 0.402E+02 -.900E+00 0.503E+01 -.224E+01 0.572E-04 0.407E-04 -.706E-04
0.429E+02 -.119E+02 -.693E+02 -.448E+02 0.152E+02 0.732E+02 0.189E+01 -.341E+01 -.396E+01 0.744E-04 -.113E-04 -.946E-04
0.688E+02 0.343E+02 0.333E+02 -.726E+02 -.347E+02 -.370E+02 0.395E+01 0.353E+00 0.385E+01 0.863E-04 0.175E-04 -.326E-04
0.429E+01 0.329E-01 0.251E+00 -.430E+01 -.335E-01 -.251E+00 0.151E-02 0.693E-03 0.782E-04 -.151E-04 -.146E-05 -.359E-05
-.662E+02 0.524E+01 0.658E+02 0.693E+02 -.614E+01 -.705E+02 -.310E+01 0.755E+00 0.461E+01 0.743E-04 -.330E-04 -.933E-05
-.760E+02 -.289E+02 -.434E+02 0.795E+02 0.310E+02 0.474E+02 -.353E+01 -.202E+01 -.391E+01 0.908E-04 -.177E-04 -.846E-05
0.870E+02 -.125E+02 0.613E+01 -.926E+02 0.117E+02 -.658E+01 0.557E+01 0.680E+00 0.435E+00 0.757E-04 0.750E-05 -.532E-04
0.150E+02 -.573E+02 -.595E+02 -.139E+02 0.604E+02 0.642E+02 -.106E+01 -.300E+01 -.465E+01 0.492E-04 -.178E-04 -.862E-04
0.155E+02 -.558E+02 0.530E+02 -.137E+02 0.587E+02 -.574E+02 -.174E+01 -.303E+01 0.438E+01 0.282E-04 -.280E-04 -.785E-05
-.881E+02 0.222E+03 -.573E+02 0.118E+03 -.240E+03 0.562E+02 -.295E+02 0.176E+02 0.115E+01 0.279E-03 -.164E-03 -.265E-03
-.213E+03 0.241E+03 -.283E+01 0.225E+03 -.277E+03 0.926E+01 -.114E+02 0.361E+02 -.639E+01 0.501E-03 -.519E-04 -.185E-03
0.183E+03 0.256E+02 -.970E+01 -.195E+03 -.522E+02 0.166E+02 0.118E+02 0.267E+02 -.691E+01 0.173E-03 0.232E-03 -.203E-04
-----------------------------------------------------------------------------------------------
0.215E+02 -.622E+02 0.125E+02 0.568E-13 -.227E-12 0.711E-14 -.216E+02 0.622E+02 -.125E+02 0.316E-02 -.297E-03 -.164E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.25388 9.66355 10.25424 0.167366 -0.022026 -0.045117
7.22521 11.35951 9.28006 -0.213120 0.150541 -0.038759
7.14128 12.70280 9.74045 0.156335 -0.149567 -0.219804
4.68605 7.72285 11.47898 -0.054244 0.024054 0.021800
8.43517 10.48106 9.52243 -0.046398 -0.063561 -0.011841
4.07979 11.51206 10.32107 0.026679 0.028023 -0.010151
6.81556 11.20854 8.26595 -0.015879 0.043744 0.037251
6.54794 13.45558 9.21084 0.043135 -0.111570 0.213481
7.72285 13.00463 10.61226 -0.064009 0.135625 0.047852
4.86707 6.72635 11.92016 0.025815 0.128546 -0.124926
4.31707 8.39868 12.27015 0.018962 -0.049714 -0.071090
3.90075 7.64656 10.70261 0.155338 -0.008925 0.105651
24.63902 9.97902 9.70158 0.000724 0.000668 -0.000711
9.03434 10.32774 8.61006 -0.058786 -0.135782 -0.072101
9.10954 10.88328 10.29330 -0.037872 0.093358 0.117077
2.99061 11.37378 10.23479 0.016492 -0.039989 -0.007941
4.28932 12.09296 11.23136 -0.004647 0.052864 0.021547
4.42659 12.09465 9.45393 0.089169 -0.088829 -0.056742
5.92250 8.18771 10.93554 -0.071299 -0.164459 0.031697
7.88139 9.22316 9.96390 -0.035622 0.054820 0.040515
4.68061 10.22651 10.41733 -0.098139 0.122178 0.022312
-----------------------------------------------------------------------------------
total drift: -0.022807 -0.011829 0.014366
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.0740470840 eV
energy without entropy= -111.0798449894 energy(sigma->0) = -111.07597972
d Force = 0.7670965E-02[ 0.632E-02, 0.902E-02] d Energy = 0.7696496E-02-0.255E-04
d Force = 0.1190208E+01[ 0.122E+01, 0.116E+01] d Ewald = 0.1190226E+01-0.184E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.007696 1 .order -0.007671 -0.009023 -0.006319
(g-gl).g = 0.415E-01 g.g = 0.433E-01 gl.gl = 0.287E-01
g(Force) = 0.433E-01 g(Stress)= 0.000E+00 ortho =-0.789E-04
gamma = 1.44408
trial = 0.20894
opt step = 0.69703 (harmonic = 0.69703) maximal distance =0.05012605
next E = -111.081402 (d E = -0.01505)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.1243300E-01 (-0.5585303E+00)
number of electron 54.0000027 magnetization 2.0000000
augmentation part 2.4222420 magnetization 0.0484647
free energy = -0.111061611171E+03 energy without entropy= -0.111067409077E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 2) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1467726E-01 (-0.1196276E-01)
number of electron 54.0000027 magnetization 2.0000000
augmentation part 2.4202476 magnetization 0.0484778
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9672
0.9672
free energy = -0.111076288432E+03 energy without entropy= -0.111082086337E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2545265E-02 (-0.3173837E-03)
number of electron 54.0000027 magnetization 2.0000000
augmentation part 2.4204754 magnetization 0.0483907
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4380
0.8513 2.0247
free energy = -0.111078833698E+03 energy without entropy= -0.111084631603E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1373207E-02 (-0.2416466E-03)
number of electron 54.0000027 magnetization 2.0000000
augmentation part 2.4214352 magnetization 0.0483137
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2930
2.3185 0.8920 0.6687
free energy = -0.111077460491E+03 energy without entropy= -0.111083258396E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 5) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3132831E-02 (-0.4596217E-04)
number of electron 54.0000027 magnetization 2.0000000
augmentation part 2.4212322 magnetization 0.0483458
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1813
2.3685 0.8453 0.8453 0.6659
free energy = -0.111080593321E+03 energy without entropy= -0.111086391227E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.4653519E-04 (-0.1324747E-04)
number of electron 54.0000027 magnetization 2.0000000
augmentation part 2.4207801 magnetization 0.0483755
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1535
2.4211 1.0099 1.0099 0.7184 0.6085
free energy = -0.111080639856E+03 energy without entropy= -0.111086437762E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 7) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1684112E-03 (-0.1192599E-05)
number of electron 54.0000027 magnetization 2.0000000
augmentation part 2.4208512 magnetization 0.0483772
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1979
2.4243 1.2575 1.2575 0.8745 0.7630 0.6104
free energy = -0.111080808268E+03 energy without entropy= -0.111086606173E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 8) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1528371E-03 (-0.1468946E-05)
number of electron 54.0000027 magnetization 2.0000000
augmentation part 2.4209361 magnetization 0.0483743
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2265
2.5537 1.9076 1.0013 0.9202 0.9202 0.6707 0.6118
free energy = -0.111080961105E+03 energy without entropy= -0.111086759010E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 9) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1216195E-03 (-0.4114147E-06)
number of electron 54.0000027 magnetization 2.0000000
augmentation part 2.4209056 magnetization 0.0483792
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1878
2.5884 1.8600 0.9015 0.9015 1.1020 0.8706 0.6658 0.6129
free energy = -0.111081082724E+03 energy without entropy= -0.111086880630E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 10) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.4017210E-04 (-0.2890852E-06)
number of electron 54.0000027 magnetization 2.0000000
augmentation part 2.4208785 magnetization 0.0483831
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2099
2.5898 1.9759 1.2244 1.2244 0.9052 0.9052 0.7838 0.6199 0.6607
free energy = -0.111081122896E+03 energy without entropy= -0.111086920802E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 11) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.5582140E-04 (-0.1310394E-06)
number of electron 54.0000027 magnetization 2.0000001
augmentation part 2.4208809 magnetization 0.0483860
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2885
2.7805 2.3740 1.5026 1.5026 0.9181 0.9181 0.8776 0.7343 0.6389 0.6389
free energy = -0.111081178718E+03 energy without entropy= -0.111086976623E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 12) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.4137155E-04 (-0.1750274E-06)
number of electron 54.0000027 magnetization 2.0000001
augmentation part 2.4208859 magnetization 0.0483887
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3337
3.4428 2.4616 1.7460 1.1688 1.1688 0.9405 0.9405 0.8787 0.6685 0.6275
0.6275
free energy = -0.111081220089E+03 energy without entropy= -0.111087017995E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 13) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1506076E-04 (-0.9100971E-07)
number of electron 54.0000027 magnetization 2.0000001
augmentation part 2.4208933 magnetization 0.0483899
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3677
3.8980 2.4704 1.9227 1.3463 1.3463 0.9177 0.9177 0.9378 0.7240 0.6653
0.6328 0.6328
free energy = -0.111081235150E+03 energy without entropy= -0.111087033055E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 14) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1198679E-04 (-0.6187533E-07)
number of electron 54.0000027 magnetization 2.0000001
augmentation part 2.4208961 magnetization 0.0483902
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4832
5.0271 2.5536 2.1653 1.5402 1.5402 0.9401 0.9401 0.9505 0.9505 0.7515
0.6244 0.6244 0.6732
free energy = -0.111081247137E+03 energy without entropy= -0.111087045042E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 15) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.8965725E-05 (-0.4548819E-07)
number of electron 54.0000027 magnetization 2.0000001
augmentation part 2.4208961 magnetization 0.0483902
free energy = -0.111081256102E+03 energy without entropy= -0.111087054008E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.4370 2 -58.8626 3 -58.4585 4 -59.3797 5 -59.6987
6 -59.7302 7 -42.0793 8 -41.9041 9 -41.8592 10 -41.6337
11 -41.6107 12 -41.6085 13 -19.0407 14 -41.9289 15 -41.9121
16 -42.0251 17 -42.0148 18 -42.0409 19 -80.3094 20 -80.2653
21 -80.6759
E-fermi : -3.6914 XC(G=0): -0.2606 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5821 1.00000
2 -25.0957 1.00000
3 -24.6099 1.00000
4 -19.1627 1.00000
5 -17.1227 1.00000
6 -16.7370 1.00000
7 -16.2021 1.00000
8 -14.4036 1.00000
9 -12.9038 1.00000
10 -12.1361 1.00000
11 -11.7927 1.00000
12 -11.1055 1.00000
13 -11.0372 1.00000
14 -10.9906 1.00000
15 -10.5357 1.00000
16 -10.4365 1.00000
17 -10.0925 1.00000
18 -9.8218 1.00000
19 -8.8680 1.00000
20 -8.4730 1.00000
21 -7.6952 1.00000
22 -7.5379 1.00000
23 -7.3444 1.00000
24 -7.1051 1.00000
25 -6.9400 1.00000
26 -6.7041 1.00000
27 -6.3573 1.00000
28 -3.8598 1.00000
29 -1.7008 -0.00000
30 -1.3958 -0.00000
31 -0.5122 -0.00000
32 -0.2126 -0.00000
33 -0.0663 -0.00000
34 0.0134 -0.00000
35 0.0439 -0.00000
36 0.2021 -0.00000
37 0.2772 -0.00000
38 0.2836 -0.00000
39 0.3244 -0.00000
40 0.3470 -0.00000
41 0.3704 -0.00000
42 0.3935 -0.00000
43 0.4114 -0.00000
44 0.4607 -0.00000
45 0.5092 -0.00000
46 0.5506 -0.00000
47 0.5586 -0.00000
48 0.5883 -0.00000
49 0.6112 -0.00000
50 0.6290 -0.00000
51 0.6613 -0.00000
52 0.6770 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5206 1.00000
2 -25.0229 1.00000
3 -24.5799 1.00000
4 -18.9712 1.00000
5 -17.0868 1.00000
6 -16.6744 1.00000
7 -16.0209 1.00000
8 -14.1773 1.00000
9 -12.8530 1.00000
10 -12.0785 1.00000
11 -11.7378 1.00000
12 -11.0694 1.00000
13 -11.0004 1.00000
14 -10.9043 1.00000
15 -10.5178 1.00000
16 -10.4056 1.00000
17 -10.0301 1.00000
18 -9.7676 1.00000
19 -8.7763 1.00000
20 -8.2798 1.00000
21 -7.6201 1.00000
22 -7.2466 1.00000
23 -7.0385 1.00000
24 -6.8720 1.00000
25 -6.4408 1.00000
26 -6.2827 1.00000
27 -2.6850 -0.00000
28 -1.3560 -0.00000
29 -1.0010 -0.00000
30 -0.4325 -0.00000
31 -0.1635 -0.00000
32 -0.0217 -0.00000
33 0.0872 -0.00000
34 0.1158 -0.00000
35 0.2247 -0.00000
36 0.3140 -0.00000
37 0.3260 -0.00000
38 0.3996 -0.00000
39 0.4147 -0.00000
40 0.4648 -0.00000
41 0.5015 -0.00000
42 0.5078 -0.00000
43 0.5327 -0.00000
44 0.5429 -0.00000
45 0.5771 -0.00000
46 0.6143 -0.00000
47 0.6506 -0.00000
48 0.6668 -0.00000
49 0.6680 -0.00000
50 0.7100 -0.00000
51 0.7549 -0.00000
52 0.7726 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.704 27.498 0.003 -0.002 -0.002 0.006 -0.003 -0.004
27.498 38.381 0.004 -0.002 -0.003 0.008 -0.004 -0.005
0.003 0.004 4.358 0.003 0.002 8.131 0.005 0.004
-0.002 -0.002 0.003 4.365 0.002 0.005 8.144 0.004
-0.002 -0.003 0.002 0.002 4.356 0.004 0.004 8.128
0.006 0.008 8.131 0.005 0.004 15.181 0.009 0.008
-0.003 -0.004 0.005 8.144 0.004 0.009 15.204 0.007
-0.004 -0.005 0.004 0.004 8.128 0.008 0.007 15.175
pseudopotential strength for first ion, spin component: 2
19.668 27.448 -0.004 0.002 -0.004 -0.008 0.004 -0.008
27.448 38.312 -0.006 0.003 -0.006 -0.011 0.005 -0.011
-0.004 -0.006 4.342 0.003 -0.001 8.101 0.005 -0.002
0.002 0.003 0.003 4.346 0.001 0.005 8.109 0.001
-0.004 -0.006 -0.001 0.001 4.347 -0.002 0.001 8.110
-0.008 -0.011 8.101 0.005 -0.002 15.126 0.009 -0.003
0.004 0.005 0.005 8.109 0.001 0.009 15.139 0.002
-0.008 -0.011 -0.002 0.001 8.110 -0.003 0.002 15.142
total augmentation occupancy for first ion, spin component: 1
9.450 -4.919 -1.663 0.744 -0.530 0.610 -0.269 0.181
-4.919 2.908 1.116 -0.497 0.388 -0.363 0.158 -0.113
-1.663 1.116 4.555 -1.005 -0.702 -1.398 0.355 0.269
0.744 -0.497 -1.005 2.232 -0.958 0.355 -0.570 0.345
-0.530 0.388 -0.702 -0.958 6.047 0.270 0.344 -1.986
0.610 -0.363 -1.398 0.355 0.270 0.460 -0.129 -0.098
-0.269 0.158 0.355 -0.570 0.344 -0.129 0.160 -0.126
0.181 -0.113 0.269 0.345 -1.986 -0.098 -0.126 0.681
total augmentation occupancy for first ion, spin component: 2
0.430 -0.364 -0.054 0.020 -0.016 -0.017 0.010 -0.006
-0.364 0.375 0.130 -0.060 0.041 0.008 -0.005 0.002
-0.054 0.130 0.133 -0.037 0.025 -0.017 0.001 0.004
0.020 -0.060 -0.037 0.093 -0.010 0.002 -0.016 0.003
-0.016 0.041 0.025 -0.010 0.070 0.004 0.002 -0.029
-0.017 0.008 -0.017 0.002 0.004 0.006 -0.001 -0.002
0.010 -0.005 0.001 -0.016 0.002 -0.001 0.004 -0.002
-0.006 0.002 0.004 0.003 -0.029 -0.002 -0.002 0.012
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1364.68569 2613.80108 515.91259 49.26676 -656.54656 -556.19989
Hartree 1871.72133 3076.80719 1461.75811 75.92352 -519.28778 -450.35129
E(xc) -214.33250 -213.96020 -215.31452 -0.14938 -0.24538 -0.02285
Local -3796.91771 -6247.75086 -2560.12667 -123.88785 1170.78432 1004.59777
n-local -87.29620 -88.17989 -97.01156 0.65183 -3.74066 -3.70362
augment 13.44484 13.55276 15.85775 -0.31220 0.87782 0.91115
Kinetic 843.27290 841.43600 874.29715 -1.42014 8.55775 4.59430
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.4775042 -3.3497690 -3.6830070 0.0725487 0.3995157 -0.1744096
in kB -0.5978130 -0.4472437 -0.4917359 0.0096863 0.0533413 -0.0232863
external PRESSURE = -0.5122642 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.690E+01 -.154E+02 0.172E+02 0.789E+01 0.146E+02 -.167E+02 -.119E+01 0.758E+00 -.362E+00 0.106E-03 -.687E-04 -.330E-04
-.117E+02 -.788E+02 0.101E+03 0.116E+02 0.785E+02 -.100E+03 0.108E-01 0.219E+00 -.977E+00 0.538E-05 0.596E-04 0.153E-05
-.325E+02 -.206E+03 -.118E+02 0.330E+02 0.207E+03 0.117E+02 -.258E+00 -.112E+01 0.960E-01 0.488E-04 -.198E-04 -.319E-04
0.151E+03 0.149E+03 -.997E+02 -.157E+03 -.151E+03 0.102E+03 0.572E+01 0.217E+01 -.251E+01 0.225E-04 0.198E-04 -.636E-04
-.220E+03 -.596E+02 0.603E+02 0.223E+03 0.646E+02 -.621E+02 -.345E+01 -.488E+01 0.182E+01 0.890E-04 -.974E-04 0.724E-06
0.161E+03 -.165E+03 0.317E+01 -.164E+03 0.171E+03 -.368E+01 0.285E+01 -.605E+01 0.505E+00 -.239E-04 0.122E-03 -.161E-04
0.175E+02 -.691E+01 0.858E+02 -.195E+02 0.626E+01 -.907E+02 0.202E+01 0.703E+00 0.494E+01 0.117E-04 -.201E-05 -.152E-04
0.248E+02 -.694E+02 0.298E+02 -.278E+02 0.731E+02 -.321E+02 0.318E+01 -.383E+01 0.255E+01 0.274E-04 -.147E-04 -.138E-05
-.401E+02 -.491E+02 -.495E+02 0.430E+02 0.508E+02 0.537E+02 -.309E+01 -.160E+01 -.433E+01 0.200E-04 0.224E-05 -.412E-05
0.678E+01 0.769E+02 -.379E+02 -.585E+01 -.819E+02 0.400E+02 -.919E+00 0.504E+01 -.222E+01 0.280E-04 0.635E-05 -.299E-04
0.430E+02 -.117E+02 -.690E+02 -.449E+02 0.150E+02 0.728E+02 0.191E+01 -.338E+01 -.395E+01 0.285E-04 0.136E-04 -.389E-04
0.686E+02 0.342E+02 0.333E+02 -.724E+02 -.346E+02 -.371E+02 0.393E+01 0.371E+00 0.384E+01 0.269E-04 0.111E-04 -.234E-04
0.429E+01 0.336E-01 0.251E+00 -.429E+01 -.342E-01 -.251E+00 0.142E-02 0.703E-03 0.541E-04 -.154E-04 -.185E-05 -.132E-05
-.663E+02 0.572E+01 0.661E+02 0.694E+02 -.667E+01 -.709E+02 -.313E+01 0.814E+00 0.467E+01 0.699E-04 -.262E-04 -.445E-04
-.760E+02 -.293E+02 -.431E+02 0.795E+02 0.315E+02 0.472E+02 -.352E+01 -.209E+01 -.390E+01 0.739E-04 -.297E-05 0.259E-04
0.870E+02 -.124E+02 0.696E+01 -.925E+02 0.117E+02 -.744E+01 0.555E+01 0.680E+00 0.491E+00 0.489E-05 0.523E-05 -.154E-04
0.153E+02 -.579E+02 -.589E+02 -.143E+02 0.610E+02 0.636E+02 -.103E+01 -.305E+01 -.461E+01 0.205E-04 0.489E-05 0.100E-05
0.152E+02 -.551E+02 0.535E+02 -.134E+02 0.580E+02 -.580E+02 -.179E+01 -.297E+01 0.440E+01 0.737E-05 0.943E-05 -.190E-04
-.878E+02 0.221E+03 -.561E+02 0.117E+03 -.239E+03 0.548E+02 -.295E+02 0.176E+02 0.127E+01 0.181E-03 0.498E-04 -.125E-03
-.213E+03 0.241E+03 -.333E+01 0.225E+03 -.277E+03 0.974E+01 -.114E+02 0.362E+02 -.633E+01 0.986E-04 -.243E-03 0.159E-04
0.182E+03 0.265E+02 -.158E+02 -.193E+03 -.533E+02 0.235E+02 0.116E+02 0.268E+02 -.766E+01 0.191E-03 -.217E-03 -.536E-04
-----------------------------------------------------------------------------------------------
0.226E+02 -.624E+02 0.123E+02 0.000E+00 0.497E-13 -.107E-13 -.226E+02 0.624E+02 -.122E+02 0.102E-02 -.389E-03 -.471E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.25992 9.66470 10.25613 -0.202333 -0.128444 0.075494
7.22309 11.36182 9.27814 -0.083103 -0.085707 -0.154937
7.13860 12.69625 9.74366 0.233337 0.145669 0.001154
4.68568 7.71776 11.48035 -0.066150 0.026295 0.021114
8.43881 10.47969 9.51992 -0.276704 0.079811 0.003742
4.08544 11.52093 10.31516 0.017247 0.074533 -0.005574
6.80423 11.20795 8.26523 0.018723 0.053592 0.114856
6.50617 13.44099 9.24594 0.107125 -0.133327 0.216715
7.74694 13.00830 10.60347 -0.214874 0.043923 -0.138341
4.86935 6.72044 11.91809 0.010548 0.124225 -0.104456
4.31179 8.39147 12.27367 0.061076 -0.072873 -0.117216
3.90015 7.63834 10.70325 0.176228 0.007947 0.114527
24.63927 9.97917 9.70096 0.000300 0.000330 -0.000313
9.03356 10.31839 8.61173 0.012548 -0.130856 -0.187808
9.10995 10.89077 10.28728 -0.008817 0.074071 0.147940
2.99679 11.38312 10.21828 0.017036 -0.029426 0.006200
4.28885 12.11415 11.21963 -0.022839 0.050331 0.010019
4.44115 12.09151 9.44366 0.084152 -0.085421 -0.058893
5.92445 8.17999 10.93763 -0.066088 0.069920 -0.046320
7.88029 9.22718 9.96466 0.099652 -0.040316 0.086487
4.68202 10.23805 10.43415 0.102936 -0.044277 0.015608
-----------------------------------------------------------------------------------
total drift: -0.013725 -0.004093 0.006128
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.0812561025 eV
energy without entropy= -111.0870540078 energy(sigma->0) = -111.08318874
d Force = 0.7120074E-02[-0.520E-03, 0.148E-01] d Energy = 0.7209018E-02-0.889E-04
d Force = 0.3003285E+01[ 0.316E+01, 0.285E+01] d Ewald = 0.3003694E+01-0.409E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2057168E-02 (-0.1126970E+00)
number of electron 54.0000029 magnetization 2.0000001
augmentation part 2.4212937 magnetization 0.0485684
free energy = -0.111083304304E+03 energy without entropy= -0.111089102210E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 2) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.4010737E-02 (-0.2147024E-02)
number of electron 54.0000029 magnetization 2.0000001
augmentation part 2.4203325 magnetization 0.0485516
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9887
0.9887
free energy = -0.111087315042E+03 energy without entropy= -0.111093112947E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 3) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.1142244E-02 (-0.7022124E-04)
number of electron 54.0000029 magnetization 2.0000001
augmentation part 2.4205852 magnetization 0.0484576
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4952
0.8440 2.1464
free energy = -0.111088457286E+03 energy without entropy= -0.111094255192E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.4063264E-03 (-0.4267837E-04)
number of electron 54.0000029 magnetization 2.0000001
augmentation part 2.4207923 magnetization 0.0483987
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3046
2.3435 0.8779 0.6923
free energy = -0.111088050960E+03 energy without entropy= -0.111093848865E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1061978E-02 (-0.6872080E-05)
number of electron 54.0000029 magnetization 2.0000001
augmentation part 2.4207145 magnetization 0.0484174
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2459
2.3687 0.9676 0.9676 0.6799
free energy = -0.111089112938E+03 energy without entropy= -0.111094910843E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3377354E-04 (-0.2940805E-05)
number of electron 54.0000029 magnetization 2.0000001
augmentation part 2.4205768 magnetization 0.0484415
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2232
2.4489 1.1362 1.1362 0.7550 0.6396
free energy = -0.111089146711E+03 energy without entropy= -0.111094944617E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 7) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.8031964E-04 (-0.3180668E-06)
number of electron 54.0000029 magnetization 2.0000001
augmentation part 2.4206119 magnetization 0.0484429
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2326
2.4599 1.3080 1.3080 0.8880 0.8014 0.6304
free energy = -0.111089227031E+03 energy without entropy= -0.111095024936E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 8) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3270830E-04 (-0.1985183E-06)
number of electron 54.0000029 magnetization 2.0000001
augmentation part 2.4206439 magnetization 0.0484405
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2192
2.5175 1.5962 1.1701 0.9647 0.9647 0.6977 0.6233
free energy = -0.111089259739E+03 energy without entropy= -0.111095057644E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 9) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2246607E-04 (-0.5207605E-07)
number of electron 54.0000029 magnetization 2.0000001
augmentation part 2.4206341 magnetization 0.0484402
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2288
2.5511 1.4681 1.4681 1.0792 1.0792 0.8719 0.6944 0.6180
free energy = -0.111089282205E+03 energy without entropy= -0.111095080111E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 10) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.1574529E-04 (-0.4490051E-07)
number of electron 54.0000029 magnetization 2.0000001
augmentation part 2.4206198 magnetization 0.0484398
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2348
2.5619 1.9254 1.2949 1.2949 0.9625 0.9625 0.8058 0.6176 0.6882
free energy = -0.111089297950E+03 energy without entropy= -0.111095095856E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 11) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1103018E-04 (-0.1947667E-07)
number of electron 54.0000029 magnetization 2.0000001
augmentation part 2.4206220 magnetization 0.0484392
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2672
2.6392 2.1798 1.4599 1.4599 0.9722 0.9722 0.9237 0.7763 0.6682 0.6209
free energy = -0.111089308981E+03 energy without entropy= -0.111095106886E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 12) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.8030722E-05 (-0.2166207E-07)
number of electron 54.0000029 magnetization 2.0000001
augmentation part 2.4206220 magnetization 0.0484392
free energy = -0.111089317011E+03 energy without entropy= -0.111095114917E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.4375 2 -58.8588 3 -58.4516 4 -59.3751 5 -59.7002
6 -59.7357 7 -42.1081 8 -41.9105 9 -41.8766 10 -41.6511
11 -41.6349 12 -41.6384 13 -19.6137 14 -41.8940 15 -41.8790
16 -42.0278 17 -42.0197 18 -42.0504 19 -80.3118 20 -80.2668
21 -80.6746
E-fermi : -3.6812 XC(G=0): -0.2589 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5769 1.00000
2 -25.0955 1.00000
3 -24.6087 1.00000
4 -19.1597 1.00000
5 -17.1256 1.00000
6 -16.7420 1.00000
7 -16.1980 1.00000
8 -14.4092 1.00000
9 -12.9024 1.00000
10 -12.1403 1.00000
11 -11.7867 1.00000
12 -11.1035 1.00000
13 -11.0390 1.00000
14 -10.9897 1.00000
15 -10.5430 1.00000
16 -10.4447 1.00000
17 -10.0891 1.00000
18 -9.8165 1.00000
19 -8.8944 1.00000
20 -8.4602 1.00000
21 -7.6982 1.00000
22 -7.5383 1.00000
23 -7.3414 1.00000
24 -7.1098 1.00000
25 -6.9414 1.00000
26 -6.7152 1.00000
27 -6.3586 1.00000
28 -3.8496 1.00000
29 -1.6956 -0.00000
30 -1.4041 -0.00000
31 -0.5167 -0.00000
32 -0.2133 -0.00000
33 -0.0648 -0.00000
34 0.0115 -0.00000
35 0.0391 -0.00000
36 0.2038 -0.00000
37 0.2810 -0.00000
38 0.2911 -0.00000
39 0.3212 -0.00000
40 0.3456 -0.00000
41 0.3733 -0.00000
42 0.3915 -0.00000
43 0.4021 -0.00000
44 0.4614 -0.00000
45 0.5072 -0.00000
46 0.5474 -0.00000
47 0.5614 -0.00000
48 0.5849 -0.00000
49 0.6137 -0.00000
50 0.6459 -0.00000
51 0.6602 -0.00000
52 0.6916 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5150 1.00000
2 -25.0219 1.00000
3 -24.5784 1.00000
4 -18.9690 1.00000
5 -17.0900 1.00000
6 -16.6837 1.00000
7 -16.0126 1.00000
8 -14.1837 1.00000
9 -12.8513 1.00000
10 -12.0827 1.00000
11 -11.7314 1.00000
12 -11.0679 1.00000
13 -11.0023 1.00000
14 -10.9039 1.00000
15 -10.5272 1.00000
16 -10.4124 1.00000
17 -10.0283 1.00000
18 -9.7600 1.00000
19 -8.8021 1.00000
20 -8.2695 1.00000
21 -7.6230 1.00000
22 -7.2458 1.00000
23 -7.0396 1.00000
24 -6.8770 1.00000
25 -6.4461 1.00000
26 -6.2839 1.00000
27 -2.6779 -0.00000
28 -1.3531 -0.00000
29 -1.0033 -0.00000
30 -0.4333 -0.00000
31 -0.1651 -0.00000
32 -0.0229 -0.00000
33 0.0919 -0.00000
34 0.1259 -0.00000
35 0.2386 -0.00000
36 0.3162 -0.00000
37 0.3241 -0.00000
38 0.4007 -0.00000
39 0.4208 -0.00000
40 0.4697 -0.00000
41 0.4953 -0.00000
42 0.5095 -0.00000
43 0.5354 -0.00000
44 0.5369 -0.00000
45 0.5709 -0.00000
46 0.6232 -0.00000
47 0.6551 -0.00000
48 0.6694 -0.00000
49 0.6900 -0.00000
50 0.7147 -0.00000
51 0.7469 -0.00000
52 0.7720 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.704 27.498 0.003 -0.002 -0.002 0.006 -0.003 -0.003
27.498 38.381 0.004 -0.002 -0.002 0.008 -0.004 -0.005
0.003 0.004 4.358 0.003 0.002 8.131 0.005 0.004
-0.002 -0.002 0.003 4.365 0.002 0.005 8.144 0.004
-0.002 -0.002 0.002 0.002 4.356 0.004 0.004 8.128
0.006 0.008 8.131 0.005 0.004 15.181 0.009 0.008
-0.003 -0.004 0.005 8.144 0.004 0.009 15.204 0.007
-0.003 -0.005 0.004 0.004 8.128 0.008 0.007 15.175
pseudopotential strength for first ion, spin component: 2
19.667 27.448 -0.004 0.002 -0.004 -0.007 0.004 -0.008
27.448 38.312 -0.005 0.003 -0.006 -0.010 0.006 -0.010
-0.004 -0.005 4.342 0.003 -0.001 8.101 0.005 -0.002
0.002 0.003 0.003 4.346 0.001 0.005 8.108 0.001
-0.004 -0.006 -0.001 0.001 4.347 -0.002 0.001 8.110
-0.007 -0.010 8.101 0.005 -0.002 15.126 0.009 -0.003
0.004 0.006 0.005 8.108 0.001 0.009 15.139 0.002
-0.008 -0.010 -0.002 0.001 8.110 -0.003 0.002 15.142
total augmentation occupancy for first ion, spin component: 1
9.439 -4.914 -1.654 0.751 -0.530 0.606 -0.271 0.181
-4.914 2.907 1.110 -0.503 0.387 -0.361 0.160 -0.113
-1.654 1.110 4.555 -1.000 -0.704 -1.399 0.353 0.270
0.751 -0.503 -1.000 2.231 -0.962 0.353 -0.569 0.346
-0.530 0.387 -0.704 -0.962 6.032 0.271 0.346 -1.980
0.606 -0.361 -1.399 0.353 0.271 0.460 -0.128 -0.099
-0.271 0.160 0.353 -0.569 0.346 -0.128 0.159 -0.127
0.181 -0.113 0.270 0.346 -1.980 -0.099 -0.127 0.679
total augmentation occupancy for first ion, spin component: 2
0.433 -0.366 -0.054 0.020 -0.016 -0.017 0.011 -0.006
-0.366 0.378 0.130 -0.062 0.040 0.008 -0.005 0.002
-0.054 0.130 0.132 -0.038 0.024 -0.017 0.001 0.004
0.020 -0.062 -0.038 0.095 -0.010 0.002 -0.016 0.003
-0.016 0.040 0.024 -0.010 0.070 0.004 0.002 -0.029
-0.017 0.008 -0.017 0.002 0.004 0.006 -0.001 -0.002
0.011 -0.005 0.001 -0.016 0.002 -0.001 0.004 -0.002
-0.006 0.002 0.004 0.003 -0.029 -0.002 -0.002 0.012
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1363.93483 2614.64813 515.45518 48.67040 -656.04622 -556.17013
Hartree 1870.54974 3077.70482 1461.62547 75.63237 -519.24866 -450.73587
E(xc) -214.32960 -213.97031 -215.32883 -0.15096 -0.23948 -0.02289
Local -3794.84707 -6249.49409 -2559.63972 -123.07746 1170.28705 1005.09924
n-local -87.35190 -88.18817 -96.99341 0.65785 -3.75530 -3.69788
augment 13.44692 13.54384 15.84965 -0.30678 0.88597 0.90822
Kinetic 843.18429 841.46022 874.50234 -1.32379 8.40701 4.52248
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.4686480 -3.3514091 -3.5851718 0.1016272 0.2903679 -0.0968425
in kB -0.5966305 -0.4474626 -0.4786734 0.0135687 0.0387684 -0.0129299
external PRESSURE = -0.5075889 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.678E+01 -.149E+02 0.172E+02 0.774E+01 0.140E+02 -.168E+02 -.117E+01 0.772E+00 -.302E+00 -.413E-03 -.275E-03 -.717E-05
-.115E+02 -.786E+02 0.102E+03 0.114E+02 0.783E+02 -.101E+03 0.697E-01 0.231E+00 -.890E+00 -.448E-03 -.219E-03 0.226E-03
-.336E+02 -.206E+03 -.117E+02 0.341E+02 0.207E+03 0.115E+02 -.366E+00 -.116E+01 0.123E+00 -.427E-03 -.808E-04 0.272E-03
0.151E+03 0.148E+03 -.995E+02 -.157E+03 -.150E+03 0.102E+03 0.575E+01 0.216E+01 -.253E+01 -.153E-03 -.104E-03 -.187E-03
-.220E+03 -.599E+02 0.607E+02 0.223E+03 0.649E+02 -.626E+02 -.338E+01 -.491E+01 0.183E+01 -.338E-03 -.275E-03 0.172E-03
0.161E+03 -.165E+03 0.388E+01 -.164E+03 0.171E+03 -.443E+01 0.285E+01 -.607E+01 0.548E+00 -.427E-03 -.379E-04 -.562E-04
0.178E+02 -.688E+01 0.859E+02 -.198E+02 0.622E+01 -.909E+02 0.206E+01 0.710E+00 0.498E+01 -.140E-03 -.793E-04 0.419E-04
0.257E+02 -.694E+02 0.290E+02 -.289E+02 0.731E+02 -.312E+02 0.330E+01 -.381E+01 0.248E+01 -.139E-03 -.138E-04 0.858E-04
-.405E+02 -.493E+02 -.493E+02 0.435E+02 0.510E+02 0.535E+02 -.314E+01 -.164E+01 -.432E+01 -.951E-04 0.280E-05 0.686E-04
0.667E+01 0.771E+02 -.378E+02 -.572E+01 -.821E+02 0.399E+02 -.940E+00 0.507E+01 -.222E+01 -.389E-04 -.349E-04 -.380E-04
0.431E+02 -.117E+02 -.690E+02 -.450E+02 0.150E+02 0.729E+02 0.193E+01 -.339E+01 -.397E+01 -.441E-04 -.369E-04 -.519E-04
0.687E+02 0.342E+02 0.335E+02 -.725E+02 -.346E+02 -.373E+02 0.396E+01 0.387E+00 0.388E+01 -.488E-04 -.240E-04 -.518E-04
0.429E+01 0.338E-01 0.252E+00 -.429E+01 -.344E-01 -.252E+00 0.144E-02 0.699E-03 0.493E-04 0.168E-04 -.402E-05 -.173E-06
-.662E+02 0.603E+01 0.660E+02 0.693E+02 -.696E+01 -.707E+02 -.311E+01 0.844E+00 0.462E+01 -.716E-04 -.915E-04 0.418E-04
-.759E+02 -.293E+02 -.429E+02 0.793E+02 0.315E+02 0.468E+02 -.349E+01 -.208E+01 -.386E+01 -.682E-04 -.461E-04 0.358E-04
0.869E+02 -.124E+02 0.731E+01 -.924E+02 0.117E+02 -.781E+01 0.555E+01 0.688E+00 0.515E+00 -.510E-04 -.981E-05 -.356E-04
0.155E+02 -.582E+02 -.587E+02 -.145E+02 0.613E+02 0.633E+02 -.102E+01 -.308E+01 -.459E+01 -.910E-04 0.911E-05 -.348E-04
0.151E+02 -.547E+02 0.538E+02 -.132E+02 0.576E+02 -.583E+02 -.181E+01 -.293E+01 0.442E+01 -.127E-03 -.224E-04 0.120E-04
-.876E+02 0.221E+03 -.556E+02 0.117E+03 -.239E+03 0.543E+02 -.295E+02 0.177E+02 0.130E+01 -.435E-03 -.233E-03 -.196E-03
-.213E+03 0.241E+03 -.401E+01 0.225E+03 -.277E+03 0.105E+02 -.115E+02 0.362E+02 -.635E+01 -.588E-03 -.474E-03 0.327E-04
0.181E+03 0.260E+02 -.185E+02 -.193E+03 -.526E+02 0.265E+02 0.116E+02 0.266E+02 -.795E+01 -.621E-03 -.271E-03 -.312E-03
-----------------------------------------------------------------------------------------------
0.224E+02 -.623E+02 0.123E+02 -.142E-12 0.213E-12 0.533E-13 -.224E+02 0.623E+02 -.123E+02 -.475E-02 -.232E-02 0.183E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.25959 9.66331 10.25808 -0.203558 -0.132135 0.064090
7.22092 11.36157 9.27500 -0.004706 -0.041056 -0.025328
7.14088 12.69551 9.74509 0.178448 0.068985 -0.049227
4.68453 7.71590 11.48127 0.026543 0.022343 -0.001622
8.43633 10.48027 9.51887 -0.144652 0.094503 -0.038069
4.08818 11.52593 10.31247 0.023206 0.029717 -0.000194
6.79952 11.20849 8.26661 -0.013402 0.045317 0.031748
6.48936 13.43259 9.26460 0.096655 -0.083754 0.180751
7.75438 13.01057 10.59755 -0.176802 0.038257 -0.087887
4.87051 6.71967 11.91563 0.011299 0.073532 -0.068157
4.31037 8.38722 12.27349 0.048508 -0.031169 -0.074211
3.90250 7.63484 10.70523 0.107937 0.010388 0.050425
24.63939 9.97924 9.70068 0.000509 0.000455 -0.000206
9.03340 10.31234 8.60968 -0.034248 -0.093475 -0.112639
9.11000 10.89517 10.28682 -0.071082 0.039790 0.071823
2.99977 11.38679 10.21110 0.028851 -0.022977 0.010676
4.28831 12.12423 11.21461 -0.024406 0.046311 -0.000271
4.44880 12.08887 9.43826 0.079183 -0.076786 -0.055328
5.92432 8.17763 10.93787 -0.081100 0.098008 -0.043409
7.88128 9.22836 9.96627 0.060839 -0.050216 0.120342
4.68417 10.24248 10.44179 0.091978 -0.036038 0.026692
-----------------------------------------------------------------------------------
total drift: -0.018300 -0.006776 0.003925
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.0893170114 eV
energy without entropy= -111.0951149167 energy(sigma->0) = -111.09124965
d Force = 0.8044188E-02[ 0.641E-02, 0.968E-02] d Energy = 0.8060909E-02-0.167E-04
d Force = 0.3613244E+00[ 0.405E+00, 0.318E+00] d Ewald = 0.3612976E+00 0.268E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.008061 1 .order -0.008044 -0.009683 -0.006406
(g-gl).g = 0.304E-01 g.g = 0.323E-01 gl.gl = 0.433E-01
g(Force) = 0.323E-01 g(Stress)= 0.000E+00 ortho =-0.107E-02
gamma = 0.70114
trial = 0.30656
opt step = 0.90586 (harmonic = 0.90586) maximal distance =0.05514535
next E = -111.095562 (d E = -0.01431)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.9105787E-02 (-0.4310940E+00)
number of electron 54.0000026 magnetization 2.0000001
augmentation part 2.4209879 magnetization 0.0487678
free energy = -0.111080203194E+03 energy without entropy= -0.111086001099E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 2) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1102125E-01 (-0.8178088E-02)
number of electron 54.0000026 magnetization 2.0000001
augmentation part 2.4195231 magnetization 0.0487284
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9929
0.9929
free energy = -0.111091224446E+03 energy without entropy= -0.111097022351E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 3) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.2313708E-02 (-0.2594422E-03)
number of electron 54.0000026 magnetization 2.0000001
augmentation part 2.4197622 magnetization 0.0485974
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4968
0.8438 2.1499
free energy = -0.111093538154E+03 energy without entropy= -0.111099336059E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.6809762E-03 (-0.1584588E-03)
number of electron 54.0000026 magnetization 2.0000002
augmentation part 2.4201204 magnetization 0.0484972
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3081
2.3497 0.8834 0.6913
free energy = -0.111092857178E+03 energy without entropy= -0.111098655083E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 5) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2340066E-02 (-0.2531366E-04)
number of electron 54.0000026 magnetization 2.0000002
augmentation part 2.4200146 magnetization 0.0485257
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2446
2.3722 0.9632 0.9632 0.6797
free energy = -0.111095197244E+03 energy without entropy= -0.111100995149E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.5930219E-04 (-0.1108118E-04)
number of electron 54.0000026 magnetization 2.0000002
augmentation part 2.4197407 magnetization 0.0485650
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2269
2.4506 1.1451 1.1451 0.7531 0.6407
free energy = -0.111095256546E+03 energy without entropy= -0.111101054452E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 7) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1959165E-03 (-0.1117717E-05)
number of electron 54.0000026 magnetization 2.0000002
augmentation part 2.4198110 magnetization 0.0485677
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2306
2.4600 1.3012 1.3012 0.8604 0.8282 0.6326
free energy = -0.111095452463E+03 energy without entropy= -0.111101250368E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 8) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.6839307E-04 (-0.7589138E-06)
number of electron 54.0000026 magnetization 2.0000002
augmentation part 2.4198818 magnetization 0.0485623
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2151
2.5189 1.5767 1.1796 0.9537 0.9537 0.6990 0.6239
free energy = -0.111095520856E+03 energy without entropy= -0.111101318761E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 9) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.5897937E-04 (-0.1796637E-06)
number of electron 54.0000026 magnetization 2.0000002
augmentation part 2.4198644 magnetization 0.0485612
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2290
2.5582 1.6328 1.3310 1.0563 1.0563 0.8829 0.6953 0.6192
free energy = -0.111095579835E+03 energy without entropy= -0.111101377741E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 10) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.4123433E-04 (-0.1652062E-06)
number of electron 54.0000026 magnetization 2.0000002
augmentation part 2.4198378 magnetization 0.0485602
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2344
2.5818 2.0083 1.2415 1.2415 0.9603 0.9603 0.8109 0.6183 0.6863
free energy = -0.111095621069E+03 energy without entropy= -0.111101418975E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 11) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2802203E-04 (-0.7189154E-07)
number of electron 54.0000026 magnetization 2.0000002
augmentation part 2.4198421 magnetization 0.0485591
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2640
2.6601 2.2017 1.4361 1.4361 0.9632 0.9632 0.9100 0.7793 0.6686 0.6213
free energy = -0.111095649091E+03 energy without entropy= -0.111101446997E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 12) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.2672248E-04 (-0.9958214E-07)
number of electron 54.0000026 magnetization 2.0000002
augmentation part 2.4198482 magnetization 0.0485578
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3298
3.1151 2.3746 1.7826 1.3930 1.0066 1.0066 1.0331 0.9287 0.7125 0.6534
0.6216
free energy = -0.111095675814E+03 energy without entropy= -0.111101473719E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 13) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2642774E-04 (-0.9407081E-07)
number of electron 54.0000026 magnetization 2.0000002
augmentation part 2.4198531 magnetization 0.0485559
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3758
3.8196 2.4716 1.9558 1.2342 1.2342 1.0028 1.0028 1.0111 0.8155 0.7004
0.6241 0.6371
free energy = -0.111095702242E+03 energy without entropy= -0.111101500147E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 14) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1180320E-04 (-0.3949008E-07)
number of electron 54.0000026 magnetization 2.0000002
augmentation part 2.4198530 magnetization 0.0485552
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4310
4.5654 2.5066 1.9211 1.4111 1.4111 1.0331 1.0331 1.0046 1.0046 0.7744
0.6848 0.6266 0.6266
free energy = -0.111095714045E+03 energy without entropy= -0.111101511950E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 15) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.8166708E-05 (-0.2818597E-07)
number of electron 54.0000026 magnetization 2.0000002
augmentation part 2.4198530 magnetization 0.0485552
free energy = -0.111095722212E+03 energy without entropy= -0.111101520117E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.4395 2 -58.8519 3 -58.4413 4 -59.3670 5 -59.7037
6 -59.7478 7 -42.1651 8 -41.9077 9 -41.9105 10 -41.6859
11 -41.6832 12 -41.6982 13 -19.1848 14 -41.8259 15 -41.8156
16 -42.0334 17 -42.0288 18 -42.0678 19 -80.3176 20 -80.2706
21 -80.6717
E-fermi : -3.6635 XC(G=0): -0.2630 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5669 1.00000
2 -25.0945 1.00000
3 -24.6066 1.00000
4 -19.1536 1.00000
5 -17.1315 1.00000
6 -16.7541 1.00000
7 -16.1869 1.00000
8 -14.4185 1.00000
9 -12.8993 1.00000
10 -12.1480 1.00000
11 -11.7749 1.00000
12 -11.0994 1.00000
13 -11.0418 1.00000
14 -10.9865 1.00000
15 -10.5593 1.00000
16 -10.4595 1.00000
17 -10.0811 1.00000
18 -9.8033 1.00000
19 -8.9460 1.00000
20 -8.4353 1.00000
21 -7.7045 1.00000
22 -7.5393 1.00000
23 -7.3367 1.00000
24 -7.1190 1.00000
25 -6.9433 1.00000
26 -6.7363 1.00000
27 -6.3611 1.00000
28 -3.8318 1.00000
29 -1.6861 -0.00000
30 -1.4211 -0.00000
31 -0.5182 -0.00000
32 -0.2121 -0.00000
33 -0.0665 -0.00000
34 0.0140 -0.00000
35 0.0387 -0.00000
36 0.1990 -0.00000
37 0.2771 -0.00000
38 0.2861 -0.00000
39 0.3164 -0.00000
40 0.3422 -0.00000
41 0.3723 -0.00000
42 0.3884 -0.00000
43 0.4009 -0.00000
44 0.4618 -0.00000
45 0.5079 -0.00000
46 0.5443 -0.00000
47 0.5548 -0.00000
48 0.5806 -0.00000
49 0.6076 -0.00000
50 0.6331 -0.00000
51 0.6547 -0.00000
52 0.6860 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5042 1.00000
2 -25.0193 1.00000
3 -24.5758 1.00000
4 -18.9644 1.00000
5 -17.0963 1.00000
6 -16.7035 1.00000
7 -15.9942 1.00000
8 -14.1942 1.00000
9 -12.8478 1.00000
10 -12.0902 1.00000
11 -11.7187 1.00000
12 -11.0647 1.00000
13 -11.0058 1.00000
14 -10.9014 1.00000
15 -10.5471 1.00000
16 -10.4249 1.00000
17 -10.0237 1.00000
18 -9.7419 1.00000
19 -8.8525 1.00000
20 -8.2497 1.00000
21 -7.6290 1.00000
22 -7.2453 1.00000
23 -7.0429 1.00000
24 -6.8851 1.00000
25 -6.4561 1.00000
26 -6.2853 1.00000
27 -2.6655 -0.00000
28 -1.3493 -0.00000
29 -1.0069 -0.00000
30 -0.4396 -0.00000
31 -0.1624 -0.00000
32 -0.0232 -0.00000
33 0.0906 -0.00000
34 0.1231 -0.00000
35 0.2320 -0.00000
36 0.3126 -0.00000
37 0.3194 -0.00000
38 0.4019 -0.00000
39 0.4168 -0.00000
40 0.4637 -0.00000
41 0.4926 -0.00000
42 0.5076 -0.00000
43 0.5330 -0.00000
44 0.5346 -0.00000
45 0.5683 -0.00000
46 0.6273 -0.00000
47 0.6518 -0.00000
48 0.6611 -0.00000
49 0.6761 -0.00000
50 0.7133 -0.00000
51 0.7433 -0.00000
52 0.7676 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.704 27.498 0.003 -0.001 -0.002 0.006 -0.002 -0.003
27.498 38.381 0.005 -0.002 -0.002 0.008 -0.003 -0.004
0.003 0.005 4.358 0.003 0.002 8.131 0.005 0.004
-0.001 -0.002 0.003 4.365 0.002 0.005 8.144 0.004
-0.002 -0.002 0.002 0.002 4.356 0.004 0.004 8.128
0.006 0.008 8.131 0.005 0.004 15.181 0.009 0.008
-0.002 -0.003 0.005 8.144 0.004 0.009 15.204 0.007
-0.003 -0.004 0.004 0.004 8.128 0.008 0.007 15.175
pseudopotential strength for first ion, spin component: 2
19.667 27.448 -0.004 0.003 -0.004 -0.007 0.005 -0.007
27.448 38.311 -0.005 0.004 -0.005 -0.010 0.008 -0.010
-0.004 -0.005 4.342 0.003 -0.001 8.101 0.005 -0.002
0.003 0.004 0.003 4.345 0.001 0.005 8.108 0.001
-0.004 -0.005 -0.001 0.001 4.347 -0.002 0.001 8.110
-0.007 -0.010 8.101 0.005 -0.002 15.125 0.009 -0.003
0.005 0.008 0.005 8.108 0.001 0.009 15.138 0.002
-0.007 -0.010 -0.002 0.001 8.110 -0.003 0.002 15.142
total augmentation occupancy for first ion, spin component: 1
9.416 -4.902 -1.639 0.765 -0.528 0.600 -0.274 0.180
-4.902 2.903 1.099 -0.515 0.384 -0.357 0.162 -0.112
-1.639 1.099 4.556 -0.990 -0.708 -1.400 0.348 0.271
0.765 -0.515 -0.990 2.228 -0.971 0.348 -0.567 0.350
-0.528 0.384 -0.708 -0.971 6.000 0.272 0.349 -1.968
0.600 -0.357 -1.400 0.348 0.272 0.461 -0.126 -0.099
-0.274 0.162 0.348 -0.567 0.349 -0.126 0.159 -0.128
0.180 -0.112 0.271 0.350 -1.968 -0.099 -0.128 0.674
total augmentation occupancy for first ion, spin component: 2
0.438 -0.371 -0.054 0.021 -0.015 -0.017 0.012 -0.006
-0.371 0.382 0.129 -0.066 0.039 0.008 -0.006 0.002
-0.054 0.129 0.131 -0.040 0.023 -0.017 0.001 0.004
0.021 -0.066 -0.040 0.098 -0.011 0.002 -0.016 0.003
-0.015 0.039 0.023 -0.011 0.069 0.005 0.002 -0.029
-0.017 0.008 -0.017 0.002 0.005 0.006 -0.001 -0.002
0.012 -0.006 0.001 -0.016 0.002 -0.001 0.004 -0.002
-0.006 0.002 0.004 0.003 -0.029 -0.002 -0.002 0.012
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1362.41686 2615.95847 514.70628 47.71402 -654.93975 -556.27603
Hartree 1868.16086 3079.24961 1461.42895 75.10903 -519.12147 -451.51218
E(xc) -214.31466 -213.98155 -215.34755 -0.15346 -0.22786 -0.02380
Local -3790.64124 -6252.38012 -2558.88921 -121.70829 1169.16037 1006.23037
n-local -87.43965 -88.18700 -96.94071 0.67101 -3.78931 -3.68623
augment 13.45102 13.52672 15.83307 -0.29654 0.90153 0.90305
Kinetic 842.95336 841.47283 874.84975 -1.15091 8.11818 4.40282
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.4693015 -3.3968942 -3.4152613 0.1848561 0.1016854 0.0379990
in kB -0.5967178 -0.4535356 -0.4559878 0.0246810 0.0135765 0.0050734
external PRESSURE = -0.5020804 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.654E+01 -.140E+02 0.171E+02 0.744E+01 0.130E+02 -.169E+02 -.112E+01 0.808E+00 -.186E+00 -.110E-03 0.473E-04 -.158E-04
-.111E+02 -.783E+02 0.103E+03 0.111E+02 0.781E+02 -.102E+03 0.185E+00 0.253E+00 -.716E+00 -.855E-04 -.191E-04 0.515E-04
-.356E+02 -.205E+03 -.114E+02 0.362E+02 0.207E+03 0.110E+02 -.585E+00 -.122E+01 0.168E+00 -.871E-04 -.110E-03 0.617E-04
0.150E+03 0.147E+03 -.993E+02 -.156E+03 -.149E+03 0.102E+03 0.580E+01 0.213E+01 -.257E+01 -.128E-03 -.573E-04 -.158E-04
-.220E+03 -.606E+02 0.615E+02 0.223E+03 0.656E+02 -.635E+02 -.324E+01 -.496E+01 0.185E+01 -.119E-03 0.159E-04 0.216E-04
0.161E+03 -.164E+03 0.527E+01 -.164E+03 0.170E+03 -.589E+01 0.284E+01 -.610E+01 0.630E+00 -.413E-04 -.103E-03 0.392E-04
0.183E+02 -.682E+01 0.861E+02 -.205E+02 0.613E+01 -.913E+02 0.213E+01 0.722E+00 0.506E+01 -.156E-04 -.138E-04 0.401E-04
0.274E+02 -.692E+02 0.273E+02 -.308E+02 0.730E+02 -.294E+02 0.352E+01 -.375E+01 0.231E+01 -.582E-05 -.334E-04 0.262E-04
-.413E+02 -.497E+02 -.487E+02 0.444E+02 0.514E+02 0.530E+02 -.324E+01 -.170E+01 -.430E+01 -.445E-04 -.285E-04 0.286E-05
0.647E+01 0.775E+02 -.376E+02 -.547E+01 -.826E+02 0.399E+02 -.981E+00 0.513E+01 -.221E+01 -.217E-04 -.176E-04 -.126E-04
0.433E+02 -.117E+02 -.690E+02 -.453E+02 0.151E+02 0.731E+02 0.196E+01 -.342E+01 -.403E+01 -.238E-04 0.561E-06 -.107E-04
0.688E+02 0.343E+02 0.339E+02 -.728E+02 -.347E+02 -.379E+02 0.401E+01 0.418E+00 0.395E+01 -.246E-04 -.130E-04 -.127E-04
0.429E+01 0.343E-01 0.252E+00 -.429E+01 -.349E-01 -.252E+00 0.151E-02 0.693E-03 0.450E-04 0.105E-04 -.264E-05 -.102E-06
-.660E+02 0.661E+01 0.657E+02 0.689E+02 -.753E+01 -.702E+02 -.306E+01 0.901E+00 0.453E+01 -.461E-04 -.960E-05 0.322E-04
-.756E+02 -.295E+02 -.425E+02 0.789E+02 0.315E+02 0.462E+02 -.344E+01 -.206E+01 -.377E+01 -.428E-04 -.103E-04 0.302E-05
0.868E+02 -.122E+02 0.800E+01 -.923E+02 0.115E+02 -.854E+01 0.553E+01 0.702E+00 0.560E+00 -.546E-04 -.151E-04 -.195E-05
0.158E+02 -.586E+02 -.581E+02 -.149E+02 0.618E+02 0.627E+02 -.984E+00 -.312E+01 -.457E+01 -.140E-04 -.327E-05 0.314E-04
0.148E+02 -.539E+02 0.544E+02 -.129E+02 0.567E+02 -.589E+02 -.186E+01 -.285E+01 0.446E+01 -.192E-04 -.106E-04 -.647E-05
-.873E+02 0.221E+03 -.546E+02 0.117E+03 -.239E+03 0.532E+02 -.294E+02 0.179E+02 0.135E+01 -.170E-03 -.108E-03 -.486E-04
-.213E+03 0.240E+03 -.536E+01 0.225E+03 -.277E+03 0.119E+02 -.116E+02 0.361E+02 -.638E+01 -.881E-04 0.661E-04 0.895E-05
0.181E+03 0.249E+02 -.238E+02 -.192E+03 -.512E+02 0.324E+02 0.116E+02 0.263E+02 -.852E+01 -.213E-04 -.592E-04 0.161E-03
-----------------------------------------------------------------------------------------------
0.220E+02 -.622E+02 0.124E+02 -.142E-12 -.995E-13 -.213E-13 -.220E+02 0.622E+02 -.124E+02 -.115E-02 -.484E-03 0.355E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.25894 9.66059 10.26189 -0.211068 -0.131902 0.038222
7.21668 11.36108 9.26887 0.150758 0.043835 0.235012
7.14532 12.69408 9.74789 0.035228 -0.047027 -0.171698
4.68230 7.71228 11.48306 0.207588 0.013703 -0.043383
8.43146 10.48139 9.51681 0.125690 0.118641 -0.120511
4.09354 11.53572 10.30722 0.038555 -0.055239 0.008351
6.79031 11.20953 8.26931 -0.079627 0.028183 -0.134556
6.45649 13.41617 9.30108 0.108050 -0.023626 0.139435
7.76891 13.01500 10.58598 -0.103914 0.029307 0.005041
4.87278 6.71817 11.91084 0.013245 -0.026406 0.002420
4.30760 8.37891 12.27314 0.022461 0.051562 0.011328
3.90708 7.62799 10.70909 -0.028762 0.014143 -0.078724
24.63961 9.97938 9.70014 0.000613 0.000759 -0.000262
9.03310 10.30051 8.60569 -0.124680 -0.018478 0.031418
9.11011 10.90376 10.28591 -0.190469 -0.026852 -0.073046
3.00558 11.39398 10.19706 0.053486 -0.011576 0.019749
4.28725 12.14392 11.20481 -0.027525 0.035525 -0.024348
4.46377 12.08370 9.42771 0.066974 -0.063575 -0.042226
5.92408 8.17301 10.93833 -0.110619 0.153324 -0.037559
7.88321 9.23066 9.96942 -0.016177 -0.068524 0.187112
4.68837 10.25114 10.45673 0.070194 -0.015776 0.048224
-----------------------------------------------------------------------------------
total drift: -0.020340 -0.013175 0.005428
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.0957222116 eV
energy without entropy= -111.1015201170 energy(sigma->0) = -111.09765485
d Force = 0.6372997E-02[ 0.223E-03, 0.125E-01] d Energy = 0.6405200E-02-0.322E-04
d Force = 0.9565701E+00[ 0.112E+01, 0.791E+00] d Ewald = 0.9565509E+00 0.192E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2818516E-03 (-0.1417247E+00)
number of electron 54.0000036 magnetization 2.0000002
augmentation part 2.4204551 magnetization 0.0488884
free energy = -0.111095995897E+03 energy without entropy= -0.111101793802E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 2) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.4819766E-02 (-0.3228951E-02)
number of electron 54.0000036 magnetization 2.0000002
augmentation part 2.4208479 magnetization 0.0487911
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9352
0.9352
free energy = -0.111100815662E+03 energy without entropy= -0.111106613567E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 3) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.1307505E-02 (-0.1392411E-03)
number of electron 54.0000036 magnetization 2.0000002
augmentation part 2.4207639 magnetization 0.0485800
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3711
0.8221 1.9201
free energy = -0.111102123167E+03 energy without entropy= -0.111107921073E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.3785602E-03 (-0.3806950E-04)
number of electron 54.0000036 magnetization 2.0000002
augmentation part 2.4206184 magnetization 0.0485015
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2759
2.2307 0.8659 0.7310
free energy = -0.111101744607E+03 energy without entropy= -0.111107542513E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 5) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6204203E-03 (-0.1043900E-04)
number of electron 54.0000036 magnetization 2.0000002
augmentation part 2.4206137 magnetization 0.0485391
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2254
2.3847 0.9385 0.9385 0.6401
free energy = -0.111102365028E+03 energy without entropy= -0.111108162933E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 6) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.3566906E-03 (-0.9612602E-06)
number of electron 54.0000036 magnetization 2.0000002
augmentation part 2.4206584 magnetization 0.0485435
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2129
2.4734 1.1117 1.1117 0.7466 0.6209
free energy = -0.111102721718E+03 energy without entropy= -0.111108519623E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 7) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.6134445E-04 (-0.4601196E-06)
number of electron 54.0000036 magnetization 2.0000002
augmentation part 2.4206860 magnetization 0.0485416
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2500
2.5204 1.4039 1.4039 0.7859 0.7859 0.5999
free energy = -0.111102783063E+03 energy without entropy= -0.111108580968E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 8) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.8838289E-04 (-0.2349725E-06)
number of electron 54.0000036 magnetization 2.0000002
augmentation part 2.4206717 magnetization 0.0485437
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2542
2.5660 1.9545 1.0735 0.9414 0.9414 0.6133 0.6894
free energy = -0.111102871445E+03 energy without entropy= -0.111108669351E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 9) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6028054E-04 (-0.1543430E-06)
number of electron 54.0000036 magnetization 2.0000002
augmentation part 2.4206688 magnetization 0.0485452
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2252
2.6114 1.9046 1.0209 1.0209 0.9721 0.9721 0.6077 0.6918
free energy = -0.111102931726E+03 energy without entropy= -0.111108729631E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 10) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.3659264E-04 (-0.6313930E-07)
number of electron 54.0000036 magnetization 2.0000002
augmentation part 2.4206707 magnetization 0.0485439
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2673
2.6497 1.9034 1.5870 1.2658 0.9770 0.9770 0.7475 0.6905 0.6081
free energy = -0.111102968319E+03 energy without entropy= -0.111108766224E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 11) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.4079783E-04 (-0.6694448E-07)
number of electron 54.0000036 magnetization 2.0000002
augmentation part 2.4206703 magnetization 0.0485412
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3459
3.0010 2.4854 1.7382 1.3063 1.0126 1.0126 0.8700 0.7616 0.6145 0.6570
free energy = -0.111103009116E+03 energy without entropy= -0.111108807022E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 12) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2544316E-04 (-0.5103280E-07)
number of electron 54.0000036 magnetization 2.0000002
augmentation part 2.4206694 magnetization 0.0485390
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3668
3.5701 2.5069 1.6171 1.5140 1.0098 1.0098 0.9894 0.8322 0.7226 0.6185
0.6440
free energy = -0.111103034560E+03 energy without entropy= -0.111108832465E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 13) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1498901E-04 (-0.3356411E-07)
number of electron 54.0000036 magnetization 2.0000002
augmentation part 2.4206700 magnetization 0.0485379
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4881
4.7567 2.5060 1.8390 1.8390 1.0153 1.0153 1.1397 0.9739 0.8308 0.6173
0.6457 0.6790
free energy = -0.111103049549E+03 energy without entropy= -0.111108847454E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 14) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1126828E-04 (-0.2723701E-07)
number of electron 54.0000036 magnetization 2.0000002
augmentation part 2.4206703 magnetization 0.0485373
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5244
5.5203 2.5423 2.0521 1.7150 1.3531 1.0073 1.0073 0.9658 0.9658 0.7643
0.6727 0.6257 0.6257
free energy = -0.111103060817E+03 energy without entropy= -0.111108858722E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 15) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3632027E-05 (-0.9732245E-08)
number of electron 54.0000036 magnetization 2.0000002
augmentation part 2.4206703 magnetization 0.0485373
free energy = -0.111103064449E+03 energy without entropy= -0.111108862354E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.4290 2 -58.8497 3 -58.4273 4 -59.3774 5 -59.6892
6 -59.7637 7 -42.1081 8 -41.9246 9 -41.8977 10 -41.7035
11 -41.6850 12 -41.6938 13 -19.3418 14 -41.8434 15 -41.8193
16 -42.0453 17 -42.0378 18 -42.0726 19 -80.3493 20 -80.2384
21 -80.6893
E-fermi : -3.6387 XC(G=0): -0.2609 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5782 1.00000
2 -25.0559 1.00000
3 -24.6430 1.00000
4 -19.1619 1.00000
5 -17.1523 1.00000
6 -16.7695 1.00000
7 -16.1946 1.00000
8 -14.3918 1.00000
9 -12.9126 1.00000
10 -12.1502 1.00000
11 -11.7798 1.00000
12 -11.1133 1.00000
13 -11.0472 1.00000
14 -10.9910 1.00000
15 -10.5739 1.00000
16 -10.4666 1.00000
17 -10.0831 1.00000
18 -9.7961 1.00000
19 -8.9190 1.00000
20 -8.4390 1.00000
21 -7.7184 1.00000
22 -7.5401 1.00000
23 -7.3420 1.00000
24 -7.1317 1.00000
25 -6.9515 1.00000
26 -6.7454 1.00000
27 -6.3645 1.00000
28 -3.8071 1.00000
29 -1.6582 -0.00000
30 -1.4313 -0.00000
31 -0.5185 -0.00000
32 -0.2126 -0.00000
33 -0.0674 -0.00000
34 0.0164 -0.00000
35 0.0402 -0.00000
36 0.2019 -0.00000
37 0.2767 -0.00000
38 0.2873 -0.00000
39 0.3214 -0.00000
40 0.3453 -0.00000
41 0.3711 -0.00000
42 0.3903 -0.00000
43 0.4035 -0.00000
44 0.4582 -0.00000
45 0.5113 -0.00000
46 0.5413 -0.00000
47 0.5582 -0.00000
48 0.5830 -0.00000
49 0.6087 -0.00000
50 0.6364 -0.00000
51 0.6599 -0.00000
52 0.6849 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5168 1.00000
2 -24.9790 1.00000
3 -24.6087 1.00000
4 -18.9747 1.00000
5 -17.1170 1.00000
6 -16.7206 1.00000
7 -16.0028 1.00000
8 -14.1698 1.00000
9 -12.8617 1.00000
10 -12.0937 1.00000
11 -11.7221 1.00000
12 -11.0783 1.00000
13 -11.0159 1.00000
14 -10.8997 1.00000
15 -10.5635 1.00000
16 -10.4315 1.00000
17 -10.0281 1.00000
18 -9.7314 1.00000
19 -8.8238 1.00000
20 -8.2552 1.00000
21 -7.6418 1.00000
22 -7.2500 1.00000
23 -7.0561 1.00000
24 -6.8992 1.00000
25 -6.4567 1.00000
26 -6.2856 1.00000
27 -2.6541 -0.00000
28 -1.3198 -0.00000
29 -1.0102 -0.00000
30 -0.4401 -0.00000
31 -0.1631 -0.00000
32 -0.0214 -0.00000
33 0.0944 -0.00000
34 0.1229 -0.00000
35 0.2334 -0.00000
36 0.3145 -0.00000
37 0.3233 -0.00000
38 0.4050 -0.00000
39 0.4188 -0.00000
40 0.4642 -0.00000
41 0.4940 -0.00000
42 0.5096 -0.00000
43 0.5340 -0.00000
44 0.5365 -0.00000
45 0.5742 -0.00000
46 0.6270 -0.00000
47 0.6550 -0.00000
48 0.6652 -0.00000
49 0.6783 -0.00000
50 0.7204 -0.00000
51 0.7462 -0.00000
52 0.7685 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.704 27.498 0.003 -0.001 -0.002 0.006 -0.002 -0.004
27.498 38.381 0.005 -0.002 -0.003 0.008 -0.003 -0.005
0.003 0.005 4.358 0.003 0.002 8.132 0.005 0.004
-0.001 -0.002 0.003 4.365 0.002 0.005 8.144 0.004
-0.002 -0.003 0.002 0.002 4.356 0.004 0.004 8.128
0.006 0.008 8.132 0.005 0.004 15.182 0.009 0.008
-0.002 -0.003 0.005 8.144 0.004 0.009 15.205 0.007
-0.004 -0.005 0.004 0.004 8.128 0.008 0.007 15.175
pseudopotential strength for first ion, spin component: 2
19.667 27.447 -0.004 0.003 -0.004 -0.007 0.006 -0.008
27.447 38.310 -0.005 0.005 -0.006 -0.010 0.009 -0.011
-0.004 -0.005 4.342 0.002 -0.001 8.102 0.005 -0.002
0.003 0.005 0.002 4.345 0.000 0.005 8.108 0.001
-0.004 -0.006 -0.001 0.000 4.347 -0.002 0.001 8.110
-0.007 -0.010 8.102 0.005 -0.002 15.126 0.008 -0.003
0.006 0.009 0.005 8.108 0.001 0.008 15.138 0.002
-0.008 -0.011 -0.002 0.001 8.110 -0.003 0.002 15.142
total augmentation occupancy for first ion, spin component: 1
9.488 -4.947 -1.667 0.823 -0.609 0.611 -0.295 0.212
-4.947 2.930 1.114 -0.551 0.434 -0.363 0.174 -0.131
-1.667 1.114 4.617 -1.006 -0.709 -1.425 0.354 0.272
0.823 -0.551 -1.006 2.244 -0.975 0.354 -0.572 0.352
-0.609 0.434 -0.709 -0.975 6.005 0.273 0.351 -1.969
0.611 -0.363 -1.425 0.354 0.273 0.470 -0.129 -0.100
-0.295 0.174 0.354 -0.572 0.351 -0.129 0.161 -0.129
0.212 -0.131 0.272 0.352 -1.969 -0.100 -0.129 0.675
total augmentation occupancy for first ion, spin component: 2
0.445 -0.376 -0.054 0.022 -0.016 -0.018 0.012 -0.005
-0.376 0.387 0.129 -0.069 0.039 0.008 -0.006 0.002
-0.054 0.129 0.132 -0.042 0.023 -0.018 0.001 0.004
0.022 -0.069 -0.042 0.101 -0.011 0.002 -0.016 0.003
-0.016 0.039 0.023 -0.011 0.070 0.005 0.002 -0.029
-0.018 0.008 -0.018 0.002 0.005 0.006 -0.001 -0.002
0.012 -0.006 0.001 -0.016 0.002 -0.001 0.004 -0.002
-0.005 0.002 0.004 0.003 -0.029 -0.002 -0.002 0.012
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1362.34962 2618.76769 513.75431 46.71237 -655.58366 -557.52566
Hartree 1867.67337 3081.16193 1461.59590 75.12033 -519.73672 -452.07510
E(xc) -214.32749 -214.00796 -215.37421 -0.15826 -0.22079 -0.02739
Local -3789.95566 -6256.91302 -2558.39815 -120.94283 1170.37364 1007.90111
n-local -87.50960 -88.09094 -96.91419 0.69250 -3.86369 -3.68565
augment 13.46228 13.52387 15.82689 -0.29414 0.91877 0.90420
Kinetic 843.08114 841.44513 875.09626 -0.96633 8.09585 4.51767
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.2821875 -3.1691564 -3.4690318 0.1636532 -0.0166118 0.0091881
in kB -0.5717353 -0.4231292 -0.4631670 0.0218501 -0.0022179 0.0012268
external PRESSURE = -0.4860105 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.770E+01 -.140E+02 0.185E+02 0.851E+01 0.130E+02 -.182E+02 -.804E+00 0.979E+00 -.282E+00 0.527E-04 0.225E-04 -.460E-04
-.109E+02 -.774E+02 0.103E+03 0.108E+02 0.771E+02 -.103E+03 0.187E+00 0.270E+00 -.881E+00 -.961E-05 -.492E-04 0.306E-04
-.366E+02 -.206E+03 -.106E+02 0.373E+02 0.207E+03 0.102E+02 -.671E+00 -.122E+01 0.341E+00 -.294E-04 -.810E-04 0.208E-04
0.151E+03 0.148E+03 -.997E+02 -.157E+03 -.150E+03 0.102E+03 0.576E+01 0.216E+01 -.262E+01 -.426E-04 -.300E-04 -.534E-05
-.219E+03 -.594E+02 0.624E+02 0.223E+03 0.643E+02 -.644E+02 -.326E+01 -.496E+01 0.194E+01 -.862E-04 -.563E-04 0.354E-04
0.161E+03 -.164E+03 0.607E+01 -.164E+03 0.170E+03 -.675E+01 0.285E+01 -.612E+01 0.676E+00 -.226E-04 0.101E-04 -.597E-05
0.184E+02 -.681E+01 0.858E+02 -.205E+02 0.614E+01 -.907E+02 0.212E+01 0.702E+00 0.497E+01 -.506E-05 -.140E-04 0.203E-04
0.283E+02 -.693E+02 0.262E+02 -.318E+02 0.731E+02 -.284E+02 0.364E+01 -.376E+01 0.221E+01 -.423E-05 -.184E-04 0.105E-04
-.415E+02 -.499E+02 -.484E+02 0.447E+02 0.516E+02 0.527E+02 -.325E+01 -.172E+01 -.428E+01 -.202E-04 -.207E-04 -.289E-05
0.650E+01 0.776E+02 -.376E+02 -.550E+01 -.829E+02 0.398E+02 -.972E+00 0.515E+01 -.221E+01 -.954E-05 -.299E-04 0.321E-05
0.436E+02 -.115E+02 -.690E+02 -.455E+02 0.150E+02 0.730E+02 0.198E+01 -.340E+01 -.402E+01 -.201E-04 0.752E-05 0.126E-04
0.688E+02 0.344E+02 0.338E+02 -.728E+02 -.348E+02 -.378E+02 0.400E+01 0.426E+00 0.393E+01 -.270E-04 -.132E-04 -.166E-04
0.429E+01 0.345E-01 0.252E+00 -.429E+01 -.351E-01 -.252E+00 0.156E-02 0.696E-03 0.471E-04 0.638E-05 0.474E-06 -.123E-05
-.659E+02 0.712E+01 0.658E+02 0.688E+02 -.808E+01 -.704E+02 -.307E+01 0.962E+00 0.455E+01 -.368E-04 -.860E-05 0.285E-04
-.756E+02 -.296E+02 -.425E+02 0.789E+02 0.316E+02 0.463E+02 -.343E+01 -.208E+01 -.381E+01 -.389E-04 -.156E-04 -.874E-05
0.867E+02 -.122E+02 0.833E+01 -.922E+02 0.115E+02 -.889E+01 0.553E+01 0.704E+00 0.581E+00 -.227E-04 0.554E-05 0.512E-06
0.161E+02 -.589E+02 -.578E+02 -.151E+02 0.621E+02 0.623E+02 -.958E+00 -.315E+01 -.454E+01 -.129E-04 0.368E-05 0.655E-05
0.147E+02 -.535E+02 0.547E+02 -.127E+02 0.562E+02 -.592E+02 -.189E+01 -.280E+01 0.446E+01 -.111E-04 -.510E-05 0.486E-05
-.874E+02 0.221E+03 -.539E+02 0.117E+03 -.239E+03 0.525E+02 -.295E+02 0.179E+02 0.144E+01 0.369E-04 0.558E-04 -.871E-04
-.214E+03 0.239E+03 -.645E+01 0.225E+03 -.275E+03 0.131E+02 -.117E+02 0.358E+02 -.651E+01 -.583E-04 0.501E-04 -.868E-05
0.181E+03 0.236E+02 -.266E+02 -.193E+03 -.495E+02 0.355E+02 0.116E+02 0.260E+02 -.884E+01 0.523E-04 0.901E-04 0.403E-04
-----------------------------------------------------------------------------------------------
0.218E+02 -.618E+02 0.129E+02 -.284E-13 -.711E-13 0.142E-13 -.218E+02 0.618E+02 -.129E+02 -.309E-03 -.962E-04 0.316E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.25428 9.65653 10.26455 0.002201 -0.034344 -0.042573
7.21769 11.36174 9.27068 0.062924 -0.014094 -0.041260
7.14824 12.69241 9.74573 0.063638 -0.006469 -0.049100
4.68547 7.71077 11.48305 0.067646 0.016848 -0.050297
8.43165 10.48439 9.51332 0.037615 -0.035647 0.009432
4.09698 11.53942 10.30481 0.060972 -0.059158 -0.010179
6.78413 11.21062 8.26787 -0.017734 0.037197 0.024119
6.44249 13.40758 9.32196 0.055315 0.030208 0.067464
7.77394 13.01779 10.58037 -0.084400 0.014260 0.013720
4.87418 6.71689 11.90852 0.034245 -0.063591 0.027533
4.30669 8.37587 12.27320 0.036697 0.045308 0.007654
3.90875 7.62491 10.70938 -0.016836 0.018017 -0.063872
24.63974 9.97946 9.69986 0.000328 0.000851 -0.000173
9.03038 10.29429 8.60436 -0.097689 0.001275 -0.001751
9.10624 10.90745 10.28396 -0.144777 -0.018772 -0.078050
3.00956 11.39730 10.19054 0.054454 -0.016071 0.019672
4.28616 12.15438 11.19947 -0.021604 0.018442 -0.041316
4.47253 12.07984 9.42163 0.048510 -0.074169 -0.008659
5.92169 8.17388 10.93779 -0.070385 0.060568 -0.006723
7.88383 9.23038 9.97483 -0.049297 0.045532 0.154924
4.69188 10.25509 10.46509 -0.021825 0.033806 0.069435
-----------------------------------------------------------------------------------
total drift: -0.014338 -0.014880 0.003777
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.1030644489 eV
energy without entropy= -111.1088623543 energy(sigma->0) = -111.10499708
d Force = 0.7299174E-02[ 0.399E-02, 0.106E-01] d Energy = 0.7342237E-02-0.431E-04
d Force =-0.1789889E+01[-0.175E+01,-0.183E+01] d Ewald =-0.1789968E+01 0.795E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.007342 1 .order -0.007299 -0.010612 -0.003986
(g-gl).g = 0.224E-01 g.g = 0.246E-01 gl.gl = 0.323E-01
g(Force) = 0.246E-01 g(Stress)= 0.000E+00 ortho = 0.372E-03
gamma = 0.69384
trial = 0.42642
opt step = 0.66814 (harmonic = 0.68291) maximal distance =0.03271543
next E = -111.104202 (d E = -0.00848)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 1) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) : 0.1979514E-02 (-0.4554821E-01)
number of electron 54.0000043 magnetization 2.0000002
augmentation part 2.4209732 magnetization 0.0487214
free energy = -0.111101081303E+03 energy without entropy= -0.111106879208E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 2) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2102528E-02 (-0.1039745E-02)
number of electron 54.0000043 magnetization 2.0000002
augmentation part 2.4211667 magnetization 0.0486695
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9349
0.9349
free energy = -0.111103183831E+03 energy without entropy= -0.111108981736E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 3) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.6976909E-03 (-0.4403621E-04)
number of electron 54.0000043 magnetization 2.0000002
augmentation part 2.4211413 magnetization 0.0485531
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3749
0.8228 1.9270
free energy = -0.111103881521E+03 energy without entropy= -0.111109679427E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.2401687E-03 (-0.1257397E-04)
number of electron 54.0000043 magnetization 2.0000002
augmentation part 2.4210635 magnetization 0.0485095
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2760
2.2325 0.8657 0.7298
free energy = -0.111103641353E+03 energy without entropy= -0.111109439258E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 5) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3241239E-03 (-0.3392388E-05)
number of electron 54.0000043 magnetization 2.0000002
augmentation part 2.4210613 magnetization 0.0485313
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2254
2.3839 0.9390 0.9390 0.6398
free energy = -0.111103965477E+03 energy without entropy= -0.111109763382E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 6) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1703502E-03 (-0.3441686E-06)
number of electron 54.0000043 magnetization 2.0000002
augmentation part 2.4210865 magnetization 0.0485338
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2141
2.4751 1.1131 1.1131 0.7490 0.6205
free energy = -0.111104135827E+03 energy without entropy= -0.111109933732E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 7) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.2348372E-04 (-0.1551785E-06)
number of electron 54.0000043 magnetization 2.0000003
augmentation part 2.4211001 magnetization 0.0485328
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2479
2.5198 1.3984 1.3984 0.7855 0.7855 0.6002
free energy = -0.111104159311E+03 energy without entropy= -0.111109957216E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 8) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.4187262E-04 (-0.7938396E-07)
number of electron 54.0000043 magnetization 2.0000003
augmentation part 2.4210918 magnetization 0.0485337
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2571
2.5675 1.9652 1.0656 0.9493 0.9493 0.6903 0.6122
free energy = -0.111104201183E+03 energy without entropy= -0.111109999089E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 9) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2951965E-04 (-0.5343501E-07)
number of electron 54.0000043 magnetization 2.0000003
augmentation part 2.4210902 magnetization 0.0485344
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2257
2.6131 1.9138 1.0281 1.0281 0.9626 0.9626 0.6069 0.6907
free energy = -0.111104230703E+03 energy without entropy= -0.111110028608E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 10) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1613451E-04 (-0.2114719E-07)
number of electron 54.0000043 magnetization 2.0000003
augmentation part 2.4210916 magnetization 0.0485337
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2681
2.6471 1.7779 1.7779 1.2203 0.9759 0.9759 0.7419 0.6891 0.6073
free energy = -0.111104246837E+03 energy without entropy= -0.111110044743E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 11) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1974950E-04 (-0.2349110E-07)
number of electron 54.0000043 magnetization 2.0000003
augmentation part 2.4210914 magnetization 0.0485321
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3460
2.9893 2.4898 1.7780 1.2850 1.0126 1.0126 0.8724 0.7531 0.6141 0.6532
free energy = -0.111104266587E+03 energy without entropy= -0.111110064492E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 12) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1181382E-04 (-0.1699073E-07)
number of electron 54.0000043 magnetization 2.0000003
augmentation part 2.4210908 magnetization 0.0485310
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3675
3.5389 2.5037 1.5965 1.5965 1.0011 1.0011 1.0072 0.8193 0.7223 0.6190
0.6368
free energy = -0.111104278401E+03 energy without entropy= -0.111110076306E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 13) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.6233452E-05 (-0.1293391E-07)
number of electron 54.0000043 magnetization 2.0000003
augmentation part 2.4210908 magnetization 0.0485310
free energy = -0.111104284634E+03 energy without entropy= -0.111110082540E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.4231 2 -58.8488 3 -58.4200 4 -59.3834 5 -59.6813
6 -59.7729 7 -42.0764 8 -41.9315 9 -41.8908 10 -41.7136
11 -41.6859 12 -41.6913 13 -19.5184 14 -41.8532 15 -41.8216
16 -42.0520 17 -42.0426 18 -42.0750 19 -80.3675 20 -80.2205
21 -80.6991
E-fermi : -3.6250 XC(G=0): -0.2576 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5878 1.00000
2 -25.0344 1.00000
3 -24.6603 1.00000
4 -19.1668 1.00000
5 -17.1640 1.00000
6 -16.7783 1.00000
7 -16.1987 1.00000
8 -14.3766 1.00000
9 -12.9203 1.00000
10 -12.1521 1.00000
11 -11.7825 1.00000
12 -11.1223 1.00000
13 -11.0504 1.00000
14 -10.9924 1.00000
15 -10.5826 1.00000
16 -10.4704 1.00000
17 -10.0839 1.00000
18 -9.7905 1.00000
19 -8.9040 1.00000
20 -8.4410 1.00000
21 -7.7263 1.00000
22 -7.5405 1.00000
23 -7.3449 1.00000
24 -7.1390 1.00000
25 -6.9561 1.00000
26 -6.7502 1.00000
27 -6.3661 1.00000
28 -3.7934 1.00000
29 -1.6431 -0.00000
30 -1.4367 -0.00000
31 -0.5191 -0.00000
32 -0.2112 -0.00000
33 -0.0664 -0.00000
34 0.0146 -0.00000
35 0.0404 -0.00000
36 0.2039 -0.00000
37 0.2806 -0.00000
38 0.2900 -0.00000
39 0.3244 -0.00000
40 0.3464 -0.00000
41 0.3730 -0.00000
42 0.3920 -0.00000
43 0.4022 -0.00000
44 0.4587 -0.00000
45 0.5121 -0.00000
46 0.5451 -0.00000
47 0.5614 -0.00000
48 0.5841 -0.00000
49 0.6118 -0.00000
50 0.6449 -0.00000
51 0.6625 -0.00000
52 0.6897 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5273 1.00000
2 -24.9572 1.00000
3 -24.6232 1.00000
4 -18.9809 1.00000
5 -17.1285 1.00000
6 -16.7305 1.00000
7 -16.0075 1.00000
8 -14.1559 1.00000
9 -12.8698 1.00000
10 -12.0963 1.00000
11 -11.7241 1.00000
12 -11.0867 1.00000
13 -11.0216 1.00000
14 -10.8982 1.00000
15 -10.5730 1.00000
16 -10.4352 1.00000
17 -10.0299 1.00000
18 -9.7241 1.00000
19 -8.8077 1.00000
20 -8.2583 1.00000
21 -7.6491 1.00000
22 -7.2528 1.00000
23 -7.0637 1.00000
24 -6.9070 1.00000
25 -6.4567 1.00000
26 -6.2856 1.00000
27 -2.6478 -0.00000
28 -1.3032 -0.00000
29 -1.0125 -0.00000
30 -0.4389 -0.00000
31 -0.1632 -0.00000
32 -0.0223 -0.00000
33 0.0989 -0.00000
34 0.1252 -0.00000
35 0.2387 -0.00000
36 0.3177 -0.00000
37 0.3282 -0.00000
38 0.4054 -0.00000
39 0.4223 -0.00000
40 0.4681 -0.00000
41 0.4958 -0.00000
42 0.5110 -0.00000
43 0.5360 -0.00000
44 0.5388 -0.00000
45 0.5774 -0.00000
46 0.6281 -0.00000
47 0.6562 -0.00000
48 0.6706 -0.00000
49 0.6901 -0.00000
50 0.7227 -0.00000
51 0.7501 -0.00000
52 0.7720 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.703 27.498 0.003 -0.001 -0.002 0.006 -0.002 -0.004
27.498 38.380 0.004 -0.002 -0.003 0.008 -0.003 -0.006
0.003 0.004 4.359 0.002 0.002 8.132 0.005 0.004
-0.001 -0.002 0.002 4.365 0.002 0.005 8.144 0.004
-0.002 -0.003 0.002 0.002 4.356 0.004 0.004 8.128
0.006 0.008 8.132 0.005 0.004 15.183 0.008 0.008
-0.002 -0.003 0.005 8.144 0.004 0.008 15.205 0.007
-0.004 -0.006 0.004 0.004 8.128 0.008 0.007 15.175
pseudopotential strength for first ion, spin component: 2
19.666 27.446 -0.004 0.003 -0.004 -0.007 0.007 -0.008
27.446 38.309 -0.005 0.005 -0.006 -0.010 0.009 -0.011
-0.004 -0.005 4.342 0.002 -0.001 8.102 0.005 -0.002
0.003 0.005 0.002 4.345 0.000 0.005 8.108 0.001
-0.004 -0.006 -0.001 0.000 4.347 -0.002 0.001 8.110
-0.007 -0.010 8.102 0.005 -0.002 15.127 0.008 -0.003
0.007 0.009 0.005 8.108 0.001 0.008 15.138 0.002
-0.008 -0.011 -0.002 0.001 8.110 -0.003 0.002 15.142
total augmentation occupancy for first ion, spin component: 1
9.530 -4.973 -1.684 0.856 -0.656 0.618 -0.307 0.230
-4.973 2.946 1.124 -0.572 0.463 -0.366 0.181 -0.142
-1.684 1.124 4.654 -1.015 -0.710 -1.439 0.358 0.273
0.856 -0.572 -1.015 2.253 -0.978 0.358 -0.575 0.353
-0.656 0.463 -0.710 -0.978 6.007 0.274 0.352 -1.970
0.618 -0.366 -1.439 0.358 0.274 0.476 -0.130 -0.100
-0.307 0.181 0.358 -0.575 0.352 -0.130 0.162 -0.129
0.230 -0.142 0.273 0.353 -1.970 -0.100 -0.129 0.675
total augmentation occupancy for first ion, spin component: 2
0.449 -0.379 -0.054 0.022 -0.016 -0.018 0.013 -0.005
-0.379 0.390 0.129 -0.071 0.039 0.008 -0.006 0.002
-0.054 0.129 0.132 -0.043 0.023 -0.018 0.001 0.004
0.022 -0.071 -0.043 0.103 -0.011 0.002 -0.016 0.003
-0.016 0.039 0.023 -0.011 0.071 0.005 0.002 -0.030
-0.018 0.008 -0.018 0.002 0.005 0.006 -0.001 -0.002
0.013 -0.006 0.001 -0.016 0.002 -0.001 0.004 -0.002
-0.005 0.002 0.004 0.003 -0.030 -0.002 -0.002 0.012
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1362.27507 2620.32739 513.24423 46.18390 -655.91152 -558.26213
Hartree 1867.37266 3082.21421 1461.70448 75.13573 -520.07290 -452.39532
E(xc) -214.33344 -214.02177 -215.38794 -0.16085 -0.21670 -0.02953
Local -3789.50780 -6259.41806 -2558.16352 -120.54964 1171.01785 1008.86976
n-local -87.54561 -88.03048 -96.89102 0.70402 -3.90829 -3.68465
augment 13.46853 13.52205 15.82290 -0.29288 0.92857 0.90484
Kinetic 843.14859 841.42344 875.22652 -0.86285 8.08196 4.58601
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.1778668 -3.0390767 -3.5001945 0.1574423 -0.0810384 -0.0110078
in kB -0.5578069 -0.4057616 -0.4673277 0.0210209 -0.0108198 -0.0014697
external PRESSURE = -0.4769654 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.835E+01 -.140E+02 0.192E+02 0.910E+01 0.129E+02 -.190E+02 -.627E+00 0.108E+01 -.335E+00 -.143E-03 -.381E-04 0.502E-05
-.107E+02 -.769E+02 0.104E+03 0.106E+02 0.766E+02 -.103E+03 0.190E+00 0.279E+00 -.975E+00 -.124E-03 0.322E-04 0.757E-04
-.371E+02 -.206E+03 -.101E+02 0.379E+02 0.208E+03 0.965E+01 -.722E+00 -.121E+01 0.438E+00 -.128E-03 -.312E-04 0.619E-04
0.151E+03 0.148E+03 -.999E+02 -.157E+03 -.150E+03 0.103E+03 0.575E+01 0.218E+01 -.265E+01 -.126E-03 -.839E-04 -.983E-05
-.219E+03 -.588E+02 0.630E+02 0.222E+03 0.636E+02 -.649E+02 -.327E+01 -.497E+01 0.199E+01 -.141E-03 -.680E-05 0.244E-04
0.161E+03 -.164E+03 0.652E+01 -.164E+03 0.170E+03 -.724E+01 0.285E+01 -.613E+01 0.702E+00 -.170E-03 0.113E-04 0.379E-04
0.185E+02 -.680E+01 0.856E+02 -.206E+02 0.615E+01 -.904E+02 0.211E+01 0.690E+00 0.492E+01 -.316E-04 -.812E-05 0.329E-04
0.287E+02 -.694E+02 0.256E+02 -.324E+02 0.732E+02 -.277E+02 0.371E+01 -.376E+01 0.215E+01 -.194E-04 -.211E-04 0.330E-04
-.416E+02 -.500E+02 -.483E+02 0.448E+02 0.518E+02 0.526E+02 -.325E+01 -.174E+01 -.427E+01 -.578E-04 -.120E-04 -.106E-04
0.652E+01 0.777E+02 -.375E+02 -.551E+01 -.830E+02 0.398E+02 -.966E+00 0.517E+01 -.220E+01 -.246E-04 -.292E-04 -.259E-05
0.437E+02 -.114E+02 -.690E+02 -.456E+02 0.149E+02 0.730E+02 0.199E+01 -.339E+01 -.401E+01 -.348E-04 -.920E-05 0.666E-06
0.688E+02 0.344E+02 0.338E+02 -.728E+02 -.348E+02 -.378E+02 0.400E+01 0.431E+00 0.392E+01 -.338E-04 -.184E-04 -.821E-05
0.429E+01 0.346E-01 0.252E+00 -.429E+01 -.352E-01 -.252E+00 0.159E-02 0.699E-03 0.467E-04 0.819E-05 0.447E-06 -.107E-05
-.658E+02 0.741E+01 0.659E+02 0.688E+02 -.840E+01 -.705E+02 -.307E+01 0.997E+00 0.456E+01 -.358E-04 -.124E-04 0.200E-04
-.756E+02 -.296E+02 -.426E+02 0.789E+02 0.317E+02 0.463E+02 -.342E+01 -.208E+01 -.382E+01 -.459E-04 -.902E-05 -.889E-05
0.867E+02 -.122E+02 0.852E+01 -.922E+02 0.115E+02 -.910E+01 0.553E+01 0.704E+00 0.593E+00 -.538E-04 0.172E-05 0.333E-05
0.162E+02 -.591E+02 -.576E+02 -.153E+02 0.622E+02 0.620E+02 -.943E+00 -.316E+01 -.453E+01 -.405E-04 0.145E-04 0.193E-04
0.146E+02 -.532E+02 0.549E+02 -.127E+02 0.559E+02 -.593E+02 -.190E+01 -.277E+01 0.447E+01 -.407E-04 0.500E-05 0.410E-05
-.874E+02 0.221E+03 -.535E+02 0.117E+03 -.239E+03 0.521E+02 -.295E+02 0.179E+02 0.149E+01 -.171E-03 -.115E-03 -.567E-04
-.214E+03 0.238E+03 -.707E+01 0.226E+03 -.274E+03 0.138E+02 -.117E+02 0.356E+02 -.658E+01 -.171E-03 -.580E-04 -.181E-05
0.181E+03 0.228E+02 -.281E+02 -.193E+03 -.486E+02 0.372E+02 0.116E+02 0.258E+02 -.902E+01 -.194E-03 -.528E-04 0.398E-04
-----------------------------------------------------------------------------------------------
0.217E+02 -.616E+02 0.132E+02 0.000E+00 -.107E-12 0.711E-14 -.217E+02 0.616E+02 -.132E+02 -.178E-02 -.440E-03 0.258E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.25164 9.65423 10.26607 0.121803 0.023312 -0.088934
7.21827 11.36211 9.27171 0.013913 -0.048335 -0.195276
7.14989 12.69146 9.74451 0.072177 0.024688 0.015587
4.68726 7.70991 11.48305 -0.010238 0.017603 -0.054072
8.43176 10.48609 9.51134 -0.010770 -0.122151 0.083045
4.09893 11.54151 10.30343 0.074045 -0.061986 -0.020956
6.78062 11.21124 8.26706 0.016948 0.041871 0.111927
6.43456 13.40271 9.33380 0.031251 0.054219 0.032082
7.77680 13.01937 10.57719 -0.073385 0.005962 0.018312
4.87497 6.71616 11.90720 0.046087 -0.084687 0.041837
4.30617 8.37415 12.27323 0.044847 0.041910 0.005528
3.90970 7.62316 10.70954 -0.010196 0.020346 -0.055433
24.63981 9.97951 9.69971 0.000113 0.001039 -0.000068
9.02884 10.29077 8.60361 -0.082740 0.012459 -0.019930
9.10405 10.90954 10.28286 -0.118933 -0.014204 -0.080844
3.01181 11.39917 10.18684 0.055237 -0.018647 0.019801
4.28555 12.16031 11.19644 -0.018189 0.008488 -0.051525
4.47750 12.07765 9.41819 0.037670 -0.080486 0.011320
5.92033 8.17438 10.93748 -0.047372 0.006519 0.011508
7.88418 9.23023 9.97789 -0.068509 0.108857 0.136993
4.69388 10.25733 10.46984 -0.073758 0.063224 0.079098
-----------------------------------------------------------------------------------
total drift: -0.009849 -0.018692 0.001601
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.1042846341 eV
energy without entropy= -111.1100825396 energy(sigma->0) = -111.10621727
d Force = 0.1210312E-02[ 0.161E-03, 0.226E-02] d Energy = 0.1220185E-02-0.987E-05
d Force =-0.9749492E+00[-0.961E+00,-0.989E+00] d Ewald =-0.9749607E+00 0.115E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1121095E-03 (-0.8876478E-01)
number of electron 54.0000056 magnetization 2.0000003
augmentation part 2.4227871 magnetization 0.0485677
free energy = -0.111104390510E+03 energy without entropy= -0.111110188416E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 2) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2996992E-02 (-0.2046411E-02)
number of electron 54.0000056 magnetization 2.0000003
augmentation part 2.4236488 magnetization 0.0485496
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9173
0.9173
free energy = -0.111107387502E+03 energy without entropy= -0.111113185407E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 3) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.8392072E-03 (-0.4947930E-04)
number of electron 54.0000056 magnetization 2.0000003
augmentation part 2.4232582 magnetization 0.0485279
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3022
0.8717 1.7327
free energy = -0.111108226709E+03 energy without entropy= -0.111114024615E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 4) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) : 0.4552861E-03 (-0.2619255E-04)
number of electron 54.0000056 magnetization 2.0000003
augmentation part 2.4232334 magnetization 0.0485285
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2794
2.2711 0.9271 0.6400
free energy = -0.111107771423E+03 energy without entropy= -0.111113569329E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 5) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.7042175E-03 (-0.5652608E-05)
number of electron 54.0000056 magnetization 2.0000002
augmentation part 2.4232926 magnetization 0.0485231
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1609
2.3361 0.8363 0.8363 0.6350
free energy = -0.111108475641E+03 energy without entropy= -0.111114273546E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 6) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1361100E-04 (-0.1210310E-05)
number of electron 54.0000056 magnetization 2.0000002
augmentation part 2.4232881 magnetization 0.0485153
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1970
2.4130 1.1315 1.1315 0.6896 0.6192
free energy = -0.111108489252E+03 energy without entropy= -0.111114287157E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 7) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.3209195E-04 (-0.3456641E-06)
number of electron 54.0000056 magnetization 2.0000002
augmentation part 2.4232697 magnetization 0.0485154
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2053
2.4143 1.2907 1.2907 0.8190 0.8190 0.5980
free energy = -0.111108521344E+03 energy without entropy= -0.111114319249E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 8) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.2978006E-04 (-0.1816524E-06)
number of electron 54.0000056 magnetization 2.0000002
augmentation part 2.4232809 magnetization 0.0485198
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2312
2.5037 1.7883 1.0073 1.0073 1.0289 0.6797 0.6035
free energy = -0.111108551124E+03 energy without entropy= -0.111114349029E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 9) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2696401E-04 (-0.7935228E-07)
number of electron 54.0000056 magnetization 2.0000002
augmentation part 2.4232926 magnetization 0.0485208
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2160
2.5529 1.5655 1.5655 0.9216 0.9216 0.9334 0.6099 0.6580
free energy = -0.111108578088E+03 energy without entropy= -0.111114375993E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 10) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1353275E-04 (-0.3957839E-07)
number of electron 54.0000056 magnetization 2.0000002
augmentation part 2.4232962 magnetization 0.0485211
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3201
2.6542 2.0317 2.0317 1.1562 0.9870 0.9870 0.7646 0.6076 0.6607
free energy = -0.111108591620E+03 energy without entropy= -0.111114389526E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 11) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1810404E-04 (-0.5823330E-07)
number of electron 54.0000056 magnetization 2.0000002
augmentation part 2.4232947 magnetization 0.0485215
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3207
2.9744 2.3988 1.5500 1.5500 0.9563 0.9563 0.8654 0.6096 0.6939 0.6521
free energy = -0.111108609724E+03 energy without entropy= -0.111114407630E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 12) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4183571E-05 (-0.2032969E-07)
number of electron 54.0000056 magnetization 2.0000002
augmentation part 2.4232947 magnetization 0.0485215
free energy = -0.111108613908E+03 energy without entropy= -0.111114411813E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.4255 2 -58.8480 3 -58.4194 4 -59.3880 5 -59.6859
6 -59.7616 7 -42.1040 8 -41.9277 9 -41.9074 10 -41.6902
11 -41.6702 12 -41.6838 13 -19.4232 14 -41.8663 15 -41.8624
16 -42.0370 17 -42.0267 18 -42.0706 19 -80.3812 20 -80.2393
21 -80.6946
E-fermi : -3.6223 XC(G=0): -0.2567 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6080 1.00000
2 -25.0562 1.00000
3 -24.6919 1.00000
4 -19.1702 1.00000
5 -17.1561 1.00000
6 -16.7774 1.00000
7 -16.2053 1.00000
8 -14.3916 1.00000
9 -12.9297 1.00000
10 -12.1651 1.00000
11 -11.7954 1.00000
12 -11.1279 1.00000
13 -11.0556 1.00000
14 -11.0045 1.00000
15 -10.5889 1.00000
16 -10.4832 1.00000
17 -10.0835 1.00000
18 -9.8037 1.00000
19 -8.9282 1.00000
20 -8.4289 1.00000
21 -7.7238 1.00000
22 -7.5399 1.00000
23 -7.3387 1.00000
24 -7.1365 1.00000
25 -6.9554 1.00000
26 -6.7535 1.00000
27 -6.3793 1.00000
28 -3.7907 1.00000
29 -1.6327 -0.00000
30 -1.4501 -0.00000
31 -0.5079 -0.00000
32 -0.2015 -0.00000
33 -0.0625 -0.00000
34 0.0148 -0.00000
35 0.0427 -0.00000
36 0.2032 -0.00000
37 0.2789 -0.00000
38 0.2873 -0.00000
39 0.3235 -0.00000
40 0.3446 -0.00000
41 0.3749 -0.00000
42 0.3966 -0.00000
43 0.4132 -0.00000
44 0.4667 -0.00000
45 0.5111 -0.00000
46 0.5540 -0.00000
47 0.5600 -0.00000
48 0.5863 -0.00000
49 0.6110 -0.00000
50 0.6410 -0.00000
51 0.6573 -0.00000
52 0.6805 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5481 1.00000
2 -24.9782 1.00000
3 -24.6541 1.00000
4 -18.9867 1.00000
5 -17.1200 1.00000
6 -16.7272 1.00000
7 -16.0175 1.00000
8 -14.1703 1.00000
9 -12.8793 1.00000
10 -12.1096 1.00000
11 -11.7371 1.00000
12 -11.0918 1.00000
13 -11.0198 1.00000
14 -10.9179 1.00000
15 -10.5797 1.00000
16 -10.4473 1.00000
17 -10.0319 1.00000
18 -9.7356 1.00000
19 -8.8307 1.00000
20 -8.2470 1.00000
21 -7.6461 1.00000
22 -7.2464 1.00000
23 -7.0600 1.00000
24 -6.9078 1.00000
25 -6.4597 1.00000
26 -6.2966 1.00000
27 -2.6480 -0.00000
28 -1.2937 -0.00000
29 -1.0200 -0.00000
30 -0.4269 -0.00000
31 -0.1530 -0.00000
32 -0.0181 -0.00000
33 0.1015 -0.00000
34 0.1178 -0.00000
35 0.2367 -0.00000
36 0.3187 -0.00000
37 0.3218 -0.00000
38 0.4121 -0.00000
39 0.4217 -0.00000
40 0.4641 -0.00000
41 0.5068 -0.00000
42 0.5078 -0.00000
43 0.5344 -0.00000
44 0.5392 -0.00000
45 0.5801 -0.00000
46 0.6264 -0.00000
47 0.6506 -0.00000
48 0.6637 -0.00000
49 0.6907 -0.00000
50 0.7196 -0.00000
51 0.7529 -0.00000
52 0.7737 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.704 27.499 0.003 -0.001 -0.002 0.006 -0.002 -0.004
27.499 38.381 0.004 -0.001 -0.003 0.008 -0.002 -0.006
0.003 0.004 4.359 0.002 0.002 8.133 0.005 0.004
-0.001 -0.001 0.002 4.365 0.002 0.005 8.145 0.004
-0.002 -0.003 0.002 0.002 4.356 0.004 0.004 8.128
0.006 0.008 8.133 0.005 0.004 15.183 0.008 0.008
-0.002 -0.002 0.005 8.145 0.004 0.008 15.206 0.007
-0.004 -0.006 0.004 0.004 8.128 0.008 0.007 15.176
pseudopotential strength for first ion, spin component: 2
19.667 27.447 -0.004 0.004 -0.004 -0.007 0.007 -0.008
27.447 38.310 -0.005 0.005 -0.006 -0.010 0.010 -0.011
-0.004 -0.005 4.342 0.002 -0.001 8.102 0.005 -0.002
0.004 0.005 0.002 4.345 0.000 0.005 8.108 0.001
-0.004 -0.006 -0.001 0.000 4.347 -0.002 0.001 8.110
-0.007 -0.010 8.102 0.005 -0.002 15.127 0.008 -0.003
0.007 0.010 0.005 8.108 0.001 0.008 15.138 0.002
-0.008 -0.011 -0.002 0.001 8.110 -0.003 0.002 15.142
total augmentation occupancy for first ion, spin component: 1
9.550 -4.986 -1.708 0.876 -0.602 0.627 -0.313 0.210
-4.986 2.954 1.138 -0.587 0.429 -0.372 0.185 -0.130
-1.708 1.138 4.661 -1.019 -0.704 -1.443 0.359 0.270
0.876 -0.587 -1.019 2.260 -0.984 0.359 -0.577 0.355
-0.602 0.429 -0.704 -0.984 6.014 0.271 0.355 -1.973
0.627 -0.372 -1.443 0.359 0.271 0.477 -0.131 -0.099
-0.313 0.185 0.359 -0.577 0.355 -0.131 0.162 -0.130
0.210 -0.130 0.270 0.355 -1.973 -0.099 -0.130 0.676
total augmentation occupancy for first ion, spin component: 2
0.451 -0.381 -0.054 0.023 -0.015 -0.017 0.013 -0.005
-0.381 0.392 0.128 -0.074 0.037 0.008 -0.006 0.002
-0.054 0.128 0.131 -0.045 0.021 -0.018 0.001 0.004
0.023 -0.074 -0.045 0.106 -0.011 0.002 -0.017 0.003
-0.015 0.037 0.021 -0.011 0.070 0.005 0.002 -0.030
-0.017 0.008 -0.018 0.002 0.005 0.006 -0.001 -0.002
0.013 -0.006 0.001 -0.017 0.002 -0.001 0.004 -0.002
-0.005 0.002 0.004 0.003 -0.030 -0.002 -0.002 0.012
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1362.91288 2621.37545 514.43592 47.34763 -657.59422 -558.47084
Hartree 1867.53006 3083.50640 1462.77687 75.67843 -521.15677 -452.40071
E(xc) -214.37407 -214.06470 -215.43361 -0.16046 -0.21721 -0.03212
Local -3790.16438 -6261.81537 -2560.38319 -122.11230 1173.71900 1009.04770
n-local -87.64406 -88.12668 -96.93214 0.73314 -3.94084 -3.69263
augment 13.47902 13.53654 15.81992 -0.29794 0.94071 0.90623
Kinetic 843.41931 841.65029 875.45920 -0.98489 8.13706 4.68533
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.8970873 -2.9939128 -3.3128837 0.2036040 -0.1122713 0.0429439
in kB -0.5203187 -0.3997316 -0.4423189 0.0271841 -0.0149899 0.0057336
external PRESSURE = -0.4541231 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.748E+01 -.139E+02 0.201E+02 0.827E+01 0.128E+02 -.199E+02 -.766E+00 0.119E+01 -.261E+00 0.387E-03 -.271E-03 -.183E-03
-.109E+02 -.768E+02 0.104E+03 0.107E+02 0.766E+02 -.103E+03 0.196E+00 0.330E+00 -.900E+00 0.348E-03 -.323E-03 0.901E-04
-.379E+02 -.206E+03 -.949E+01 0.387E+02 0.207E+03 0.898E+01 -.810E+00 -.123E+01 0.483E+00 0.259E-03 -.243E-03 0.411E-04
0.152E+03 0.149E+03 -.100E+03 -.157E+03 -.151E+03 0.103E+03 0.575E+01 0.217E+01 -.264E+01 0.437E-03 -.160E-03 -.243E-03
-.219E+03 -.582E+02 0.636E+02 0.222E+03 0.631E+02 -.656E+02 -.335E+01 -.496E+01 0.197E+01 0.320E-03 -.359E-03 -.862E-04
0.161E+03 -.165E+03 0.733E+01 -.164E+03 0.171E+03 -.809E+01 0.282E+01 -.611E+01 0.761E+00 0.310E-03 -.208E-03 -.154E-04
0.188E+02 -.683E+01 0.857E+02 -.209E+02 0.617E+01 -.906E+02 0.216E+01 0.687E+00 0.495E+01 0.724E-04 -.107E-03 -.143E-04
0.292E+02 -.694E+02 0.249E+02 -.329E+02 0.732E+02 -.270E+02 0.377E+01 -.374E+01 0.208E+01 0.796E-04 -.496E-04 0.237E-04
-.417E+02 -.502E+02 -.483E+02 0.449E+02 0.519E+02 0.526E+02 -.326E+01 -.177E+01 -.429E+01 0.724E-04 -.484E-04 0.281E-04
0.650E+01 0.777E+02 -.375E+02 -.551E+01 -.828E+02 0.397E+02 -.958E+00 0.513E+01 -.219E+01 0.122E-03 -.544E-04 -.609E-04
0.437E+02 -.113E+02 -.690E+02 -.456E+02 0.147E+02 0.730E+02 0.199E+01 -.338E+01 -.400E+01 0.103E-03 -.301E-04 -.538E-04
0.688E+02 0.345E+02 0.338E+02 -.728E+02 -.349E+02 -.378E+02 0.399E+01 0.435E+00 0.391E+01 0.952E-04 -.440E-04 -.873E-04
0.429E+01 0.347E-01 0.253E+00 -.429E+01 -.352E-01 -.253E+00 0.155E-02 0.696E-03 0.359E-04 -.315E-04 -.482E-05 -.361E-05
-.657E+02 0.763E+01 0.661E+02 0.687E+02 -.864E+01 -.707E+02 -.306E+01 0.101E+01 0.458E+01 0.437E-04 -.113E-03 0.585E-05
-.757E+02 -.299E+02 -.426E+02 0.791E+02 0.320E+02 0.465E+02 -.344E+01 -.213E+01 -.387E+01 0.574E-04 -.783E-04 -.134E-04
0.868E+02 -.123E+02 0.869E+01 -.922E+02 0.115E+02 -.928E+01 0.553E+01 0.700E+00 0.598E+00 0.174E-03 -.289E-04 -.139E-04
0.164E+02 -.593E+02 -.573E+02 -.155E+02 0.625E+02 0.618E+02 -.915E+00 -.319E+01 -.451E+01 0.759E-04 -.802E-04 -.101E-03
0.145E+02 -.530E+02 0.551E+02 -.126E+02 0.557E+02 -.596E+02 -.191E+01 -.275E+01 0.448E+01 0.652E-04 -.891E-04 0.528E-04
-.874E+02 0.221E+03 -.530E+02 0.117E+03 -.239E+03 0.515E+02 -.296E+02 0.178E+02 0.151E+01 0.107E-02 -.400E-03 -.515E-03
-.215E+03 0.238E+03 -.870E+01 0.226E+03 -.273E+03 0.156E+02 -.118E+02 0.355E+02 -.678E+01 0.850E-03 -.726E-03 -.653E-03
0.181E+03 0.229E+02 -.304E+02 -.192E+03 -.488E+02 0.398E+02 0.115E+02 0.259E+02 -.932E+01 0.492E-03 -.246E-03 -.704E-03
-----------------------------------------------------------------------------------------------
0.221E+02 -.615E+02 0.134E+02 0.114E-12 0.995E-13 0.142E-13 -.221E+02 0.615E+02 -.134E+02 0.541E-02 -.366E-02 -.251E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.25179 9.65247 10.26554 0.024239 0.082108 -0.088235
7.21916 11.36138 9.26826 0.037137 0.033887 -0.079674
7.15320 12.69108 9.74365 0.008396 -0.030498 -0.031507
4.68882 7.70946 11.48180 -0.092850 -0.049159 0.018998
8.43161 10.48499 9.51126 -0.106277 -0.120822 0.001627
4.10258 11.54219 10.30158 0.018598 -0.003509 -0.001136
6.77751 11.21282 8.26881 -0.003026 0.024143 0.017442
6.42734 13.39908 9.34636 0.031451 0.054179 0.008051
7.77797 13.02108 10.57444 -0.019956 0.002061 0.069833
4.87681 6.71349 11.90685 0.033059 -0.020177 0.014287
4.30669 8.37338 12.27339 0.049905 0.018175 -0.017193
3.91042 7.62187 10.70843 -0.004946 0.019969 -0.041409
24.63988 9.97958 9.69955 0.000225 0.001123 0.000127
9.02541 10.28753 8.60240 -0.059787 -0.003112 -0.015335
9.09913 10.91130 10.27990 -0.035778 0.020223 -0.018184
3.01532 11.40062 10.18360 0.053245 -0.014909 0.010931
4.28451 12.16642 11.19223 -0.008524 0.007487 -0.057498
4.48333 12.07362 9.41500 0.040199 -0.069111 -0.000492
5.91789 8.17502 10.93744 0.033068 0.005232 -0.016302
7.88297 9.23256 9.98409 -0.011147 0.067130 0.134680
4.69418 10.26102 10.47639 0.012769 -0.024419 0.090992
-----------------------------------------------------------------------------------
total drift: -0.012156 -0.020097 -0.002577
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.1086139080 eV
energy without entropy= -111.1144118134 energy(sigma->0) = -111.11054654
d Force = 0.4330840E-02[ 0.288E-02, 0.578E-02] d Energy = 0.4329274E-02 0.157E-05
d Force =-0.2877461E+01[-0.285E+01,-0.291E+01] d Ewald =-0.2877486E+01 0.254E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.004329 1 .order -0.004331 -0.005780 -0.002882
(g-gl).g = 0.125E-01 g.g = 0.118E-01 gl.gl = 0.246E-01
g(Force) = 0.118E-01 g(Stress)= 0.000E+00 ortho = 0.667E-03
gamma = 0.50879
trial = 0.47476
opt step = 0.94672 (harmonic = 0.94672) maximal distance =0.02505053
next E = -111.110048 (d E = -0.00576)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.2739734E-02 (-0.8774609E-01)
number of electron 54.0000074 magnetization 2.0000002
augmentation part 2.4249244 magnetization 0.0485518
free energy = -0.111105869991E+03 energy without entropy= -0.111111667896E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 2) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2960561E-02 (-0.2019396E-02)
number of electron 54.0000074 magnetization 2.0000002
augmentation part 2.4257958 magnetization 0.0485324
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9166
0.9166
free energy = -0.111108830551E+03 energy without entropy= -0.111114628457E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 3) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8302752E-03 (-0.4901405E-04)
number of electron 54.0000074 magnetization 2.0000002
augmentation part 2.4254087 magnetization 0.0485156
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3021
0.8705 1.7337
free energy = -0.111109660827E+03 energy without entropy= -0.111115458732E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 4) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) : 0.4561366E-03 (-0.2594256E-04)
number of electron 54.0000074 magnetization 2.0000002
augmentation part 2.4253829 magnetization 0.0485192
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2787
2.2689 0.9266 0.6407
free energy = -0.111109204690E+03 energy without entropy= -0.111115002595E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 5) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.6964625E-03 (-0.5580936E-05)
number of electron 54.0000074 magnetization 2.0000002
augmentation part 2.4254393 magnetization 0.0485122
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1601
2.3345 0.8361 0.8361 0.6334
free energy = -0.111109901152E+03 energy without entropy= -0.111115699058E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 6) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1189183E-04 (-0.1272563E-05)
number of electron 54.0000074 magnetization 2.0000002
augmentation part 2.4254392 magnetization 0.0485067
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1924
2.4111 1.1245 1.1245 0.6884 0.6136
free energy = -0.111109913044E+03 energy without entropy= -0.111115710950E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 7) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.3324262E-04 (-0.3415705E-06)
number of electron 54.0000074 magnetization 2.0000002
augmentation part 2.4254206 magnetization 0.0485066
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1960
2.4147 1.2808 1.2808 0.8030 0.8030 0.5939
free energy = -0.111109946287E+03 energy without entropy= -0.111115744192E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 8) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.3224374E-04 (-0.1796043E-06)
number of electron 54.0000074 magnetization 2.0000002
augmentation part 2.4254305 magnetization 0.0485105
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2282
2.5005 1.8003 1.0048 1.0048 1.0214 0.6673 0.5982
free energy = -0.111109978531E+03 energy without entropy= -0.111115776436E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 9) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2918345E-04 (-0.8379601E-07)
number of electron 54.0000074 magnetization 2.0000002
augmentation part 2.4254428 magnetization 0.0485118
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2055
2.5527 1.5353 1.5353 0.9275 0.9275 0.9113 0.6059 0.6489
free energy = -0.111110007714E+03 energy without entropy= -0.111115805619E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 10) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1406527E-04 (-0.4040907E-07)
number of electron 54.0000074 magnetization 2.0000002
augmentation part 2.4254462 magnetization 0.0485123
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3093
2.6435 2.0205 2.0205 1.1344 0.9797 0.9797 0.7492 0.6030 0.6537
free energy = -0.111110021779E+03 energy without entropy= -0.111115819685E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 11) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2014469E-04 (-0.6737115E-07)
number of electron 54.0000074 magnetization 2.0000002
augmentation part 2.4254448 magnetization 0.0485128
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3203
3.0097 2.4109 1.5345 1.5345 0.9568 0.9568 0.8652 0.6051 0.6876 0.6413
free energy = -0.111110041924E+03 energy without entropy= -0.111115839829E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 12) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4768325E-05 (-0.2335299E-07)
number of electron 54.0000074 magnetization 2.0000002
augmentation part 2.4254448 magnetization 0.0485128
free energy = -0.111110046692E+03 energy without entropy= -0.111115844598E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.4278 2 -58.8478 3 -58.4198 4 -59.3926 5 -59.6911
6 -59.7506 7 -42.1319 8 -41.9223 9 -41.9247 10 -41.6671
11 -41.6545 12 -41.6764 13 -19.5118 14 -41.8797 15 -41.9036
16 -42.0221 17 -42.0106 18 -42.0662 19 -80.3950 20 -80.2582
21 -80.6900
E-fermi : -3.6206 XC(G=0): -0.2574 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6285 1.00000
2 -25.0776 1.00000
3 -24.7232 1.00000
4 -19.1740 1.00000
5 -17.1484 1.00000
6 -16.7765 1.00000
7 -16.2116 1.00000
8 -14.4066 1.00000
9 -12.9388 1.00000
10 -12.1779 1.00000
11 -11.8083 1.00000
12 -11.1335 1.00000
13 -11.0654 1.00000
14 -11.0122 1.00000
15 -10.5950 1.00000
16 -10.4964 1.00000
17 -10.0828 1.00000
18 -9.8160 1.00000
19 -8.9523 1.00000
20 -8.4170 1.00000
21 -7.7220 1.00000
22 -7.5392 1.00000
23 -7.3330 1.00000
24 -7.1342 1.00000
25 -6.9540 1.00000
26 -6.7565 1.00000
27 -6.3920 1.00000
28 -3.7890 1.00000
29 -1.6248 -0.00000
30 -1.4612 -0.00000
31 -0.5040 -0.00000
32 -0.1994 -0.00000
33 -0.0628 -0.00000
34 0.0158 -0.00000
35 0.0429 -0.00000
36 0.2035 -0.00000
37 0.2786 -0.00000
38 0.2882 -0.00000
39 0.3245 -0.00000
40 0.3448 -0.00000
41 0.3749 -0.00000
42 0.3972 -0.00000
43 0.4131 -0.00000
44 0.4663 -0.00000
45 0.5104 -0.00000
46 0.5539 -0.00000
47 0.5596 -0.00000
48 0.5852 -0.00000
49 0.6105 -0.00000
50 0.6397 -0.00000
51 0.6576 -0.00000
52 0.6800 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5691 1.00000
2 -24.9988 1.00000
3 -24.6846 1.00000
4 -18.9931 1.00000
5 -17.1117 1.00000
6 -16.7239 1.00000
7 -16.0273 1.00000
8 -14.1848 1.00000
9 -12.8886 1.00000
10 -12.1226 1.00000
11 -11.7501 1.00000
12 -11.0970 1.00000
13 -11.0182 1.00000
14 -10.9376 1.00000
15 -10.5864 1.00000
16 -10.4598 1.00000
17 -10.0338 1.00000
18 -9.7460 1.00000
19 -8.8535 1.00000
20 -8.2360 1.00000
21 -7.6438 1.00000
22 -7.2402 1.00000
23 -7.0563 1.00000
24 -6.9080 1.00000
25 -6.4628 1.00000
26 -6.3072 1.00000
27 -2.6489 -0.00000
28 -1.2845 -0.00000
29 -1.0273 -0.00000
30 -0.4235 -0.00000
31 -0.1508 -0.00000
32 -0.0189 -0.00000
33 0.1025 -0.00000
34 0.1165 -0.00000
35 0.2361 -0.00000
36 0.3183 -0.00000
37 0.3219 -0.00000
38 0.4136 -0.00000
39 0.4217 -0.00000
40 0.4633 -0.00000
41 0.5066 -0.00000
42 0.5068 -0.00000
43 0.5337 -0.00000
44 0.5388 -0.00000
45 0.5791 -0.00000
46 0.6239 -0.00000
47 0.6502 -0.00000
48 0.6637 -0.00000
49 0.6893 -0.00000
50 0.7194 -0.00000
51 0.7530 -0.00000
52 0.7730 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.704 27.499 0.003 -0.001 -0.002 0.006 -0.002 -0.004
27.499 38.383 0.004 -0.001 -0.003 0.008 -0.002 -0.005
0.003 0.004 4.359 0.002 0.002 8.133 0.004 0.004
-0.001 -0.001 0.002 4.366 0.002 0.004 8.145 0.004
-0.002 -0.003 0.002 0.002 4.357 0.004 0.004 8.129
0.006 0.008 8.133 0.004 0.004 15.184 0.008 0.008
-0.002 -0.002 0.004 8.145 0.004 0.008 15.206 0.007
-0.004 -0.005 0.004 0.004 8.129 0.008 0.007 15.176
pseudopotential strength for first ion, spin component: 2
19.667 27.447 -0.004 0.004 -0.004 -0.007 0.008 -0.007
27.447 38.311 -0.005 0.006 -0.005 -0.010 0.011 -0.010
-0.004 -0.005 4.342 0.002 -0.001 8.102 0.005 -0.002
0.004 0.006 0.002 4.345 0.000 0.005 8.108 0.001
-0.004 -0.005 -0.001 0.000 4.347 -0.002 0.001 8.111
-0.007 -0.010 8.102 0.005 -0.002 15.128 0.008 -0.003
0.008 0.011 0.005 8.108 0.001 0.008 15.138 0.001
-0.007 -0.010 -0.002 0.001 8.111 -0.003 0.001 15.143
total augmentation occupancy for first ion, spin component: 1
9.569 -4.998 -1.732 0.896 -0.548 0.637 -0.320 0.190
-4.998 2.962 1.152 -0.602 0.395 -0.377 0.188 -0.118
-1.732 1.152 4.668 -1.022 -0.698 -1.446 0.360 0.267
0.896 -0.602 -1.022 2.266 -0.989 0.360 -0.579 0.358
-0.548 0.395 -0.698 -0.989 6.022 0.268 0.357 -1.976
0.637 -0.377 -1.446 0.360 0.268 0.479 -0.131 -0.098
-0.320 0.188 0.360 -0.579 0.357 -0.131 0.163 -0.131
0.190 -0.118 0.267 0.358 -1.976 -0.098 -0.131 0.677
total augmentation occupancy for first ion, spin component: 2
0.453 -0.383 -0.054 0.023 -0.013 -0.017 0.014 -0.005
-0.383 0.393 0.128 -0.077 0.034 0.008 -0.007 0.002
-0.054 0.128 0.130 -0.047 0.020 -0.018 0.001 0.004
0.023 -0.077 -0.047 0.110 -0.011 0.002 -0.017 0.003
-0.013 0.034 0.020 -0.011 0.070 0.005 0.003 -0.030
-0.017 0.008 -0.018 0.002 0.005 0.006 -0.001 -0.002
0.014 -0.007 0.001 -0.017 0.003 -0.001 0.004 -0.002
-0.005 0.002 0.004 0.003 -0.030 -0.002 -0.002 0.012
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1363.50614 2622.34274 515.68049 48.55223 -659.25037 -558.68019
Hartree 1867.65045 3084.74201 1463.87238 76.22897 -522.21736 -452.40184
E(xc) -214.41308 -214.10598 -215.47736 -0.16000 -0.21770 -0.03481
Local -3790.74025 -6264.07832 -2562.67736 -123.71616 1176.36946 1009.21677
n-local -87.73448 -88.21989 -96.97476 0.76044 -3.97347 -3.69739
augment 13.48918 13.55073 15.81668 -0.30308 0.95269 0.90734
Kinetic 843.68091 841.86988 875.68135 -1.10708 8.19363 4.78970
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6169898 -2.9546844 -3.1344203 0.2553173 -0.1431042 0.0995753
in kB -0.4829216 -0.3944940 -0.4184914 0.0340886 -0.0191065 0.0132948
external PRESSURE = -0.4319690 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.662E+01 -.139E+02 0.210E+02 0.745E+01 0.127E+02 -.209E+02 -.906E+00 0.130E+01 -.185E+00 0.418E-03 -.268E-03 -.184E-03
-.110E+02 -.768E+02 0.105E+03 0.108E+02 0.765E+02 -.104E+03 0.202E+00 0.379E+00 -.824E+00 0.382E-03 -.338E-03 0.908E-04
-.386E+02 -.206E+03 -.890E+01 0.394E+02 0.207E+03 0.829E+01 -.898E+00 -.125E+01 0.529E+00 0.282E-03 -.247E-03 0.272E-04
0.152E+03 0.149E+03 -.100E+03 -.158E+03 -.152E+03 0.103E+03 0.576E+01 0.216E+01 -.263E+01 0.464E-03 -.157E-03 -.251E-03
-.219E+03 -.576E+02 0.643E+02 0.222E+03 0.625E+02 -.663E+02 -.343E+01 -.496E+01 0.195E+01 0.339E-03 -.364E-03 -.931E-04
0.161E+03 -.165E+03 0.815E+01 -.164E+03 0.172E+03 -.895E+01 0.278E+01 -.609E+01 0.820E+00 0.329E-03 -.205E-03 -.143E-04
0.191E+02 -.686E+01 0.857E+02 -.213E+02 0.619E+01 -.908E+02 0.222E+01 0.683E+00 0.499E+01 0.795E-04 -.107E-03 -.155E-04
0.296E+02 -.693E+02 0.242E+02 -.334E+02 0.731E+02 -.262E+02 0.382E+01 -.373E+01 0.200E+01 0.869E-04 -.500E-04 0.198E-04
-.417E+02 -.503E+02 -.482E+02 0.450E+02 0.521E+02 0.527E+02 -.327E+01 -.180E+01 -.431E+01 0.804E-04 -.487E-04 0.298E-04
0.648E+01 0.776E+02 -.374E+02 -.551E+01 -.826E+02 0.396E+02 -.950E+00 0.510E+01 -.218E+01 0.129E-03 -.590E-04 -.616E-04
0.437E+02 -.112E+02 -.690E+02 -.457E+02 0.146E+02 0.729E+02 0.199E+01 -.336E+01 -.399E+01 0.108E-03 -.248E-04 -.527E-04
0.689E+02 0.345E+02 0.339E+02 -.729E+02 -.349E+02 -.378E+02 0.399E+01 0.438E+00 0.390E+01 0.979E-04 -.441E-04 -.924E-04
0.429E+01 0.348E-01 0.253E+00 -.429E+01 -.353E-01 -.253E+00 0.151E-02 0.693E-03 0.268E-04 -.358E-04 -.515E-05 -.355E-05
-.655E+02 0.784E+01 0.662E+02 0.685E+02 -.888E+01 -.708E+02 -.304E+01 0.101E+01 0.460E+01 0.467E-04 -.113E-03 0.929E-05
-.758E+02 -.302E+02 -.427E+02 0.793E+02 0.324E+02 0.466E+02 -.346E+01 -.218E+01 -.391E+01 0.612E-04 -.809E-04 -.170E-04
0.868E+02 -.123E+02 0.886E+01 -.923E+02 0.116E+02 -.946E+01 0.552E+01 0.695E+00 0.602E+00 0.190E-03 -.290E-04 -.124E-04
0.167E+02 -.596E+02 -.571E+02 -.158E+02 0.628E+02 0.615E+02 -.886E+00 -.321E+01 -.449E+01 0.809E-04 -.879E-04 -.107E-03
0.144E+02 -.528E+02 0.554E+02 -.125E+02 0.555E+02 -.599E+02 -.192E+01 -.273E+01 0.449E+01 0.686E-04 -.943E-04 0.588E-04
-.874E+02 0.221E+03 -.525E+02 0.117E+03 -.239E+03 0.509E+02 -.296E+02 0.176E+02 0.153E+01 0.114E-02 -.391E-03 -.528E-03
-.215E+03 0.238E+03 -.103E+02 0.227E+03 -.273E+03 0.174E+02 -.119E+02 0.354E+02 -.698E+01 0.909E-03 -.716E-03 -.684E-03
0.180E+03 0.229E+02 -.326E+02 -.191E+03 -.490E+02 0.424E+02 0.114E+02 0.260E+02 -.963E+01 0.516E-03 -.210E-03 -.723E-03
-----------------------------------------------------------------------------------------------
0.225E+02 -.615E+02 0.137E+02 0.568E-13 -.142E-13 0.142E-13 -.226E+02 0.615E+02 -.137E+02 0.577E-02 -.364E-02 -.260E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.25194 9.65072 10.26502 -0.075306 0.137485 -0.085364
7.22004 11.36065 9.26483 0.060940 0.114431 0.035885
7.15649 12.69070 9.74279 -0.062135 -0.081420 -0.080080
4.69037 7.70901 11.48057 -0.176001 -0.115024 0.091804
8.43147 10.48390 9.51119 -0.202305 -0.121724 -0.081227
4.10620 11.54286 10.29975 -0.036342 0.056386 0.018858
6.77441 11.21439 8.27055 -0.024184 0.006703 -0.077260
6.42017 13.39548 9.35885 0.037500 0.048988 -0.012885
7.77913 13.02279 10.57169 0.034293 -0.001064 0.121226
4.87865 6.71084 11.90649 0.020522 0.042968 -0.012777
4.30720 8.37262 12.27355 0.055032 -0.005135 -0.039740
3.91112 7.62060 10.70733 0.000348 0.019726 -0.027709
24.63995 9.97965 9.69940 0.000476 0.001382 0.000160
9.02199 10.28431 8.60120 -0.036979 -0.018359 -0.010503
9.09425 10.91306 10.27696 0.048154 0.055893 0.045265
3.01882 11.40206 10.18037 0.051399 -0.011334 0.001945
4.28349 12.17250 11.18805 0.001173 0.005988 -0.064849
4.48912 12.06961 9.41184 0.042721 -0.058334 -0.011820
5.91547 8.17566 10.93739 0.115206 0.005027 -0.044952
7.88176 9.23489 9.99025 0.046105 0.027405 0.132749
4.69448 10.26468 10.48290 0.099381 -0.109989 0.101275
-----------------------------------------------------------------------------------
total drift: -0.017435 -0.025230 -0.003320
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.1100466923 eV
energy without entropy= -111.1158445978 energy(sigma->0) = -111.11197933
d Force = 0.1430860E-02[-0.272E-05, 0.286E-02] d Energy = 0.1432784E-02-0.192E-05
d Force =-0.2805258E+01[-0.278E+01,-0.283E+01] d Ewald =-0.2805280E+01 0.219E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1065385E-04 (-0.7595289E-01)
number of electron 54.0000091 magnetization 2.0000002
augmentation part 2.4252400 magnetization 0.0483847
free energy = -0.111110052578E+03 energy without entropy= -0.111115850483E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 2) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2448595E-02 (-0.1680022E-02)
number of electron 54.0000091 magnetization 2.0000002
augmentation part 2.4257568 magnetization 0.0483851
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8637
0.8637
free energy = -0.111112501173E+03 energy without entropy= -0.111118299079E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 3) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.7082802E-03 (-0.3850862E-04)
number of electron 54.0000091 magnetization 2.0000002
augmentation part 2.4256485 magnetization 0.0483492
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2837
0.8703 1.6970
free energy = -0.111113209453E+03 energy without entropy= -0.111119007359E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.5250128E-03 (-0.2531915E-04)
number of electron 54.0000091 magnetization 2.0000002
augmentation part 2.4255902 magnetization 0.0483830
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2704
2.2879 0.9022 0.6210
free energy = -0.111112684441E+03 energy without entropy= -0.111118482346E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 5) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.6097424E-03 (-0.5299829E-05)
number of electron 54.0000091 magnetization 2.0000002
augmentation part 2.4255947 magnetization 0.0483726
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1768
2.3177 0.8820 0.8820 0.6255
free energy = -0.111113294183E+03 energy without entropy= -0.111119092089E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 6) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.4290014E-04 (-0.1710787E-05)
number of electron 54.0000091 magnetization 2.0000002
augmentation part 2.4256259 magnetization 0.0483620
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1745
2.4056 1.0756 1.0756 0.6855 0.6300
free energy = -0.111113337083E+03 energy without entropy= -0.111119134989E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 7) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.5378446E-04 (-0.2748977E-06)
number of electron 54.0000091 magnetization 2.0000002
augmentation part 2.4256257 magnetization 0.0483637
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2110
2.4302 1.2859 1.2859 0.8621 0.7959 0.6062
free energy = -0.111113390868E+03 energy without entropy= -0.111119188773E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 8) ---------------------------------------
eigenvalue-minimisations : 172
total energy-change (2. order) :-0.5209767E-04 (-0.1702572E-06)
number of electron 54.0000091 magnetization 2.0000002
augmentation part 2.4256245 magnetization 0.0483670
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2369
2.5334 1.8780 0.9752 0.9752 1.0186 0.6225 0.6558
free energy = -0.111113442965E+03 energy without entropy= -0.111119240871E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 9) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3634857E-04 (-0.7278418E-07)
number of electron 54.0000091 magnetization 2.0000002
augmentation part 2.4256300 magnetization 0.0483662
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1911
2.5577 1.8409 0.9930 0.9930 1.0810 0.7815 0.6080 0.6734
free energy = -0.111113479314E+03 energy without entropy= -0.111119277219E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 10) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1323208E-04 (-0.2742029E-07)
number of electron 54.0000091 magnetization 2.0000002
augmentation part 2.4256316 magnetization 0.0483651
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2229
2.5481 1.7624 1.3687 1.3687 0.9686 0.9686 0.7433 0.6091 0.6686
free energy = -0.111113492546E+03 energy without entropy= -0.111119290451E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 11) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.2290531E-04 (-0.2227618E-07)
number of electron 54.0000091 magnetization 2.0000002
augmentation part 2.4256305 magnetization 0.0483647
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2858
2.6944 2.3313 1.4764 1.4764 0.9862 0.9862 0.8895 0.7576 0.6160 0.6437
free energy = -0.111113515451E+03 energy without entropy= -0.111119313357E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 12) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1317872E-04 (-0.1492822E-07)
number of electron 54.0000091 magnetization 2.0000002
augmentation part 2.4256294 magnetization 0.0483648
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2886
2.9080 2.3678 1.5472 1.5472 1.0172 1.0172 0.9050 0.9050 0.6983 0.6133
0.6479
free energy = -0.111113528630E+03 energy without entropy= -0.111119326536E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 13) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.7258513E-05 (-0.1111021E-07)
number of electron 54.0000091 magnetization 2.0000002
augmentation part 2.4256294 magnetization 0.0483648
free energy = -0.111113535889E+03 energy without entropy= -0.111119333794E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.4203 2 -58.8522 3 -58.4266 4 -59.3896 5 -59.6938
6 -59.7498 7 -42.1388 8 -41.9245 9 -41.9118 10 -41.6709
11 -41.6581 12 -41.6807 13 -19.5445 14 -41.8834 15 -41.8855
16 -42.0311 17 -42.0202 18 -42.0741 19 -80.3775 20 -80.2686
21 -80.6922
E-fermi : -3.6179 XC(G=0): -0.2537 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6273 1.00000
2 -25.0943 1.00000
3 -24.7110 1.00000
4 -19.1890 1.00000
5 -17.1516 1.00000
6 -16.7789 1.00000
7 -16.2138 1.00000
8 -14.4091 1.00000
9 -12.9331 1.00000
10 -12.1823 1.00000
11 -11.8081 1.00000
12 -11.1369 1.00000
13 -11.0777 1.00000
14 -11.0189 1.00000
15 -10.5915 1.00000
16 -10.5018 1.00000
17 -10.0804 1.00000
18 -9.8133 1.00000
19 -8.9579 1.00000
20 -8.4138 1.00000
21 -7.7242 1.00000
22 -7.5393 1.00000
23 -7.3395 1.00000
24 -7.1313 1.00000
25 -6.9556 1.00000
26 -6.7678 1.00000
27 -6.3884 1.00000
28 -3.7862 1.00000
29 -1.6142 -0.00000
30 -1.4626 -0.00000
31 -0.5110 -0.00000
32 -0.2031 -0.00000
33 -0.0634 -0.00000
34 0.0152 -0.00000
35 0.0446 -0.00000
36 0.2082 -0.00000
37 0.2852 -0.00000
38 0.2914 -0.00000
39 0.3320 -0.00000
40 0.3508 -0.00000
41 0.3753 -0.00000
42 0.3946 -0.00000
43 0.4089 -0.00000
44 0.4636 -0.00000
45 0.5160 -0.00000
46 0.5556 -0.00000
47 0.5633 -0.00000
48 0.5840 -0.00000
49 0.6121 -0.00000
50 0.6438 -0.00000
51 0.6674 -0.00000
52 0.6833 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5661 1.00000
2 -25.0143 1.00000
3 -24.6738 1.00000
4 -19.0099 1.00000
5 -17.1148 1.00000
6 -16.7258 1.00000
7 -16.0316 1.00000
8 -14.1877 1.00000
9 -12.8821 1.00000
10 -12.1266 1.00000
11 -11.7507 1.00000
12 -11.0994 1.00000
13 -11.0199 1.00000
14 -10.9548 1.00000
15 -10.5831 1.00000
16 -10.4651 1.00000
17 -10.0333 1.00000
18 -9.7435 1.00000
19 -8.8576 1.00000
20 -8.2331 1.00000
21 -7.6451 1.00000
22 -7.2461 1.00000
23 -7.0485 1.00000
24 -6.9108 1.00000
25 -6.4653 1.00000
26 -6.3153 1.00000
27 -2.6509 -0.00000
28 -1.2657 -0.00000
29 -1.0318 -0.00000
30 -0.4319 -0.00000
31 -0.1582 -0.00000
32 -0.0196 -0.00000
33 0.1053 -0.00000
34 0.1245 -0.00000
35 0.2420 -0.00000
36 0.3202 -0.00000
37 0.3336 -0.00000
38 0.4089 -0.00000
39 0.4277 -0.00000
40 0.4739 -0.00000
41 0.5054 -0.00000
42 0.5110 -0.00000
43 0.5392 -0.00000
44 0.5446 -0.00000
45 0.5865 -0.00000
46 0.6280 -0.00000
47 0.6553 -0.00000
48 0.6676 -0.00000
49 0.6965 -0.00000
50 0.7265 -0.00000
51 0.7623 -0.00000
52 0.7772 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.704 27.499 0.003 -0.001 -0.002 0.006 -0.002 -0.003
27.499 38.382 0.005 -0.001 -0.002 0.008 -0.002 -0.005
0.003 0.005 4.359 0.002 0.002 8.133 0.004 0.004
-0.001 -0.001 0.002 4.366 0.002 0.004 8.145 0.004
-0.002 -0.002 0.002 0.002 4.357 0.004 0.004 8.129
0.006 0.008 8.133 0.004 0.004 15.184 0.008 0.008
-0.002 -0.002 0.004 8.145 0.004 0.008 15.207 0.007
-0.003 -0.005 0.004 0.004 8.129 0.008 0.007 15.176
pseudopotential strength for first ion, spin component: 2
19.666 27.446 -0.004 0.005 -0.003 -0.007 0.008 -0.007
27.446 38.309 -0.005 0.006 -0.005 -0.009 0.012 -0.009
-0.004 -0.005 4.342 0.002 -0.001 8.102 0.005 -0.002
0.005 0.006 0.002 4.345 0.000 0.005 8.107 0.001
-0.003 -0.005 -0.001 0.000 4.347 -0.002 0.001 8.111
-0.007 -0.009 8.102 0.005 -0.002 15.128 0.008 -0.003
0.008 0.012 0.005 8.107 0.001 0.008 15.137 0.001
-0.007 -0.009 -0.002 0.001 8.111 -0.003 0.001 15.143
total augmentation occupancy for first ion, spin component: 1
9.590 -5.012 -1.725 0.920 -0.539 0.634 -0.327 0.187
-5.012 2.971 1.147 -0.619 0.388 -0.376 0.192 -0.116
-1.725 1.147 4.666 -1.019 -0.706 -1.446 0.358 0.270
0.920 -0.619 -1.019 2.270 -0.991 0.358 -0.580 0.359
-0.539 0.388 -0.706 -0.991 6.042 0.271 0.358 -1.984
0.634 -0.376 -1.446 0.358 0.271 0.479 -0.131 -0.099
-0.327 0.192 0.358 -0.580 0.358 -0.131 0.163 -0.132
0.187 -0.116 0.270 0.359 -1.984 -0.099 -0.132 0.680
total augmentation occupancy for first ion, spin component: 2
0.457 -0.386 -0.054 0.024 -0.013 -0.017 0.015 -0.005
-0.386 0.396 0.127 -0.081 0.034 0.008 -0.007 0.002
-0.054 0.127 0.129 -0.049 0.019 -0.018 0.001 0.004
0.024 -0.081 -0.049 0.114 -0.012 0.002 -0.017 0.003
-0.013 0.034 0.019 -0.012 0.070 0.005 0.003 -0.030
-0.017 0.008 -0.018 0.002 0.005 0.006 -0.001 -0.002
0.015 -0.007 0.001 -0.017 0.003 -0.001 0.004 -0.002
-0.005 0.002 0.004 0.003 -0.030 -0.002 -0.002 0.012
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1362.90525 2623.75764 516.75901 48.49014 -661.05207 -558.98681
Hartree 1867.34110 3085.79116 1464.92804 76.53684 -523.46337 -452.46578
E(xc) -214.43365 -214.12174 -215.49566 -0.15994 -0.21914 -0.03618
Local -3789.86423 -6266.43250 -2564.87423 -124.03098 1179.33209 1009.49032
n-local -87.71553 -88.24988 -96.95121 0.73582 -3.99451 -3.69769
augment 13.48705 13.55015 15.80235 -0.29953 0.96692 0.90822
Kinetic 843.90744 841.88431 875.77435 -1.03136 8.29190 4.86132
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4284298 -2.8767113 -3.1132231 0.2409817 -0.1381765 0.0733963
in kB -0.4577460 -0.3840835 -0.4156613 0.0321746 -0.0184486 0.0097995
external PRESSURE = -0.4191636 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.619E+01 -.137E+02 0.221E+02 0.696E+01 0.124E+02 -.221E+02 -.874E+00 0.132E+01 -.124E+00 -.370E-04 0.321E-04 -.219E-03
-.113E+02 -.767E+02 0.106E+03 0.112E+02 0.764E+02 -.105E+03 0.145E+00 0.364E+00 -.813E+00 -.991E-04 -.248E-04 -.813E-04
-.391E+02 -.206E+03 -.856E+01 0.399E+02 0.208E+03 0.795E+01 -.934E+00 -.122E+01 0.616E+00 -.137E-03 0.605E-04 -.130E-04
0.152E+03 0.150E+03 -.100E+03 -.158E+03 -.152E+03 0.103E+03 0.578E+01 0.218E+01 -.265E+01 -.799E-04 -.201E-05 -.182E-03
-.219E+03 -.572E+02 0.653E+02 0.223E+03 0.621E+02 -.674E+02 -.342E+01 -.489E+01 0.201E+01 -.649E-04 -.138E-03 -.151E-03
0.161E+03 -.165E+03 0.879E+01 -.164E+03 0.171E+03 -.963E+01 0.277E+01 -.609E+01 0.856E+00 -.983E-04 0.880E-04 -.856E-04
0.193E+02 -.685E+01 0.857E+02 -.215E+02 0.617E+01 -.908E+02 0.224E+01 0.683E+00 0.498E+01 -.225E-04 -.233E-04 -.190E-04
0.299E+02 -.694E+02 0.236E+02 -.337E+02 0.731E+02 -.256E+02 0.385E+01 -.372E+01 0.193E+01 -.359E-04 0.135E-04 0.139E-04
-.417E+02 -.504E+02 -.482E+02 0.449E+02 0.521E+02 0.525E+02 -.325E+01 -.181E+01 -.429E+01 -.463E-04 0.220E-04 -.141E-04
0.633E+01 0.776E+02 -.373E+02 -.535E+01 -.827E+02 0.395E+02 -.969E+00 0.510E+01 -.217E+01 -.499E-05 -.146E-04 -.433E-04
0.437E+02 -.112E+02 -.690E+02 -.456E+02 0.146E+02 0.730E+02 0.198E+01 -.338E+01 -.400E+01 -.173E-04 0.873E-05 -.512E-04
0.688E+02 0.345E+02 0.340E+02 -.728E+02 -.349E+02 -.379E+02 0.398E+01 0.431E+00 0.392E+01 -.642E-05 0.848E-05 -.492E-04
0.428E+01 0.347E-01 0.253E+00 -.429E+01 -.352E-01 -.253E+00 0.152E-02 0.696E-03 0.229E-04 0.271E-05 -.116E-05 -.228E-05
-.655E+02 0.798E+01 0.663E+02 0.685E+02 -.902E+01 -.709E+02 -.304E+01 0.101E+01 0.460E+01 -.106E-04 -.490E-04 -.420E-04
-.758E+02 -.304E+02 -.426E+02 0.793E+02 0.326E+02 0.465E+02 -.344E+01 -.219E+01 -.389E+01 -.223E-04 -.159E-04 -.456E-04
0.868E+02 -.123E+02 0.902E+01 -.924E+02 0.116E+02 -.964E+01 0.553E+01 0.699E+00 0.609E+00 -.390E-05 0.277E-04 -.252E-04
0.168E+02 -.598E+02 -.569E+02 -.159E+02 0.631E+02 0.613E+02 -.871E+00 -.323E+01 -.449E+01 -.275E-04 0.348E-04 -.354E-04
0.144E+02 -.526E+02 0.556E+02 -.124E+02 0.552E+02 -.601E+02 -.194E+01 -.270E+01 0.451E+01 -.322E-04 0.117E-04 -.488E-05
-.868E+02 0.221E+03 -.523E+02 0.116E+03 -.239E+03 0.508E+02 -.295E+02 0.176E+02 0.149E+01 -.865E-05 -.361E-05 -.390E-03
-.216E+03 0.237E+03 -.124E+02 0.227E+03 -.273E+03 0.198E+02 -.119E+02 0.355E+02 -.735E+01 -.183E-04 -.224E-03 -.410E-03
0.180E+03 0.223E+02 -.347E+02 -.192E+03 -.483E+02 0.448E+02 0.114E+02 0.259E+02 -.993E+01 -.124E-03 0.135E-03 -.305E-03
-----------------------------------------------------------------------------------------------
0.224E+02 -.616E+02 0.142E+02 -.568E-13 -.142E-12 0.284E-13 -.224E+02 0.615E+02 -.142E+02 -.895E-03 -.536E-04 -.216E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.25102 9.65121 10.26343 -0.105954 0.087666 -0.059763
7.22158 11.36163 9.26260 0.015983 0.073996 0.003827
7.15825 12.68928 9.74102 -0.047931 0.002725 0.007336
4.68920 7.70708 11.48084 -0.104634 -0.075993 0.054055
8.42859 10.48136 9.51001 -0.106120 -0.033481 -0.031852
4.10858 11.54416 10.29854 -0.025665 0.028497 0.013541
6.77162 11.21573 8.27088 -0.023705 0.003578 -0.099187
6.41498 13.39329 9.36859 0.041824 0.035156 -0.035268
7.78053 13.02413 10.57118 0.018834 -0.034831 0.084162
4.88038 6.70932 11.90604 0.011549 0.041765 -0.012710
4.30836 8.37195 12.27313 0.037605 -0.007979 -0.027923
3.91169 7.61985 10.70608 -0.011419 0.011656 -0.020255
24.64001 9.97972 9.69928 0.000297 0.001331 0.000197
9.01878 10.28150 8.60010 -0.031961 -0.035698 -0.011455
9.09102 10.91522 10.27525 0.045324 0.041103 0.009962
3.02230 11.40305 10.17784 0.024854 -0.015757 -0.006695
4.28269 12.17742 11.18384 0.013497 0.019780 -0.044114
4.49431 12.06563 9.40917 0.041281 -0.052394 -0.017172
5.91512 8.17624 10.93674 0.085597 -0.022599 -0.031567
7.88143 9.23711 9.99696 0.039373 -0.000391 0.117916
4.69608 10.26609 10.48946 0.081372 -0.068131 0.106966
-----------------------------------------------------------------------------------
total drift: -0.013632 -0.024037 -0.004114
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.1135358886 eV
energy without entropy= -111.1193337940 energy(sigma->0) = -111.11546852
d Force = 0.3493080E-02[ 0.273E-02, 0.426E-02] d Energy = 0.3489196E-02 0.388E-05
d Force =-0.1892470E+01[-0.186E+01,-0.192E+01] d Ewald =-0.1892487E+01 0.173E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.003489 1 .order -0.003493 -0.004259 -0.002728
(g-gl).g = 0.156E-01 g.g = 0.150E-01 gl.gl = 0.118E-01
g(Force) = 0.150E-01 g(Stress)= 0.000E+00 ortho =-0.577E-05
gamma = 1.32071
trial = 0.28389
opt step = 0.78967 (harmonic = 0.78967) maximal distance =0.02710518
next E = -111.115969 (d E = -0.00592)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.6108825E-02 (-0.2409989E+00)
number of electron 54.0000111 magnetization 2.0000002
augmentation part 2.4250752 magnetization 0.0481266
free energy = -0.111107419805E+03 energy without entropy= -0.111113217710E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 2) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.6242070E-02 (-0.5352873E-02)
number of electron 54.0000111 magnetization 2.0000002
augmentation part 2.4261971 magnetization 0.0481245
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8620
0.8620
free energy = -0.111113661874E+03 energy without entropy= -0.111119459780E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 3) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1410451E-02 (-0.1235058E-03)
number of electron 54.0000111 magnetization 2.0000002
augmentation part 2.4258781 magnetization 0.0480703
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2811
0.8707 1.6915
free energy = -0.111115072326E+03 energy without entropy= -0.111120870231E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.9073928E-03 (-0.8268377E-04)
number of electron 54.0000111 magnetization 2.0000002
augmentation part 2.4257057 magnetization 0.0481363
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2678
2.2805 0.9002 0.6229
free energy = -0.111114164933E+03 energy without entropy= -0.111119962838E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 5) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1228304E-02 (-0.1691148E-04)
number of electron 54.0000111 magnetization 2.0000002
augmentation part 2.4257325 magnetization 0.0481160
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1786
2.3128 0.8879 0.8879 0.6258
free energy = -0.111115393237E+03 energy without entropy= -0.111121191142E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 6) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1197965E-03 (-0.6325230E-05)
number of electron 54.0000111 magnetization 2.0000002
augmentation part 2.4258201 magnetization 0.0480889
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1584
2.3988 1.0402 1.0402 0.6810 0.6319
free energy = -0.111115513033E+03 energy without entropy= -0.111121310939E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 7) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1092673E-03 (-0.5612936E-06)
number of electron 54.0000111 magnetization 2.0000002
augmentation part 2.4258095 magnetization 0.0480940
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2117
2.4281 1.2772 1.2772 0.8403 0.8403 0.6073
free energy = -0.111115622300E+03 energy without entropy= -0.111121420206E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 8) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1297001E-03 (-0.6609610E-06)
number of electron 54.0000111 magnetization 2.0000002
augmentation part 2.4258084 magnetization 0.0481047
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2191
2.5364 1.8507 1.0601 0.9030 0.9030 0.6402 0.6402
free energy = -0.111115752001E+03 energy without entropy= -0.111121549906E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 9) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.7416051E-04 (-0.1955774E-06)
number of electron 54.0000111 magnetization 2.0000002
augmentation part 2.4258168 magnetization 0.0481031
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1744
2.5475 1.8154 0.9228 0.9228 1.1100 0.7872 0.6113 0.6782
free energy = -0.111115826161E+03 energy without entropy= -0.111121624067E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 10) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.3057982E-04 (-0.8587389E-07)
number of electron 54.0000111 magnetization 2.0000002
augmentation part 2.4258200 magnetization 0.0481017
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2034
2.5427 1.8828 1.2436 1.2436 0.9360 0.9360 0.7698 0.6154 0.6609
free energy = -0.111115856741E+03 energy without entropy= -0.111121654646E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 11) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.4727452E-04 (-0.5099820E-07)
number of electron 54.0000111 magnetization 2.0000002
augmentation part 2.4258208 magnetization 0.0481012
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2678
2.6647 2.3030 1.4465 1.4465 0.9498 0.9498 0.8856 0.7733 0.6293 0.6293
free energy = -0.111115904015E+03 energy without entropy= -0.111121701921E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 12) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.3539912E-04 (-0.4627174E-07)
number of electron 54.0000111 magnetization 2.0000002
augmentation part 2.4258183 magnetization 0.0481014
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2967
3.0373 2.4251 1.5219 1.5219 0.9798 0.9798 0.9157 0.9157 0.7082 0.6219
0.6359
free energy = -0.111115939415E+03 energy without entropy= -0.111121737320E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 13) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1902967E-04 (-0.3112475E-07)
number of electron 54.0000111 magnetization 2.0000002
augmentation part 2.4258167 magnetization 0.0481016
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3758
3.8418 2.4878 1.5198 1.4639 1.4639 0.9668 0.9668 1.0623 0.8002 0.6876
0.6244 0.6244
free energy = -0.111115958444E+03 energy without entropy= -0.111121756350E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 14) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1498175E-04 (-0.3283497E-07)
number of electron 54.0000111 magnetization 2.0000002
augmentation part 2.4258173 magnetization 0.0481016
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4403
4.7245 2.5408 2.0299 1.4164 1.4164 0.9842 0.9842 0.9588 0.9588 0.7916
0.6707 0.6240 0.6240
free energy = -0.111115973426E+03 energy without entropy= -0.111121771331E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 15) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.5222813E-05 (-0.1213137E-07)
number of electron 54.0000111 magnetization 2.0000002
augmentation part 2.4258173 magnetization 0.0481016
free energy = -0.111115978649E+03 energy without entropy= -0.111121776554E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.4067 2 -58.8612 3 -58.4406 4 -59.3842 5 -59.6990
6 -59.7484 7 -42.1511 8 -41.9264 9 -41.8902 10 -41.6768
11 -41.6640 12 -41.6878 13 -19.4336 14 -41.8903 15 -41.8531
16 -42.0474 17 -42.0370 18 -42.0877 19 -80.3457 20 -80.2867
21 -80.6954
E-fermi : -3.6145 XC(G=0): -0.2571 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6265 1.00000
2 -25.1233 1.00000
3 -24.6853 1.00000
4 -19.2164 1.00000
5 -17.1567 1.00000
6 -16.7825 1.00000
7 -16.2177 1.00000
8 -14.4132 1.00000
9 -12.9225 1.00000
10 -12.1901 1.00000
11 -11.8072 1.00000
12 -11.1464 1.00000
13 -11.1003 1.00000
14 -11.0261 1.00000
15 -10.5846 1.00000
16 -10.5103 1.00000
17 -10.0755 1.00000
18 -9.8073 1.00000
19 -8.9681 1.00000
20 -8.4079 1.00000
21 -7.7275 1.00000
22 -7.5395 1.00000
23 -7.3510 1.00000
24 -7.1282 1.00000
25 -6.9558 1.00000
26 -6.7871 1.00000
27 -6.3807 1.00000
28 -3.7829 1.00000
29 -1.6086 -0.00000
30 -1.4516 -0.00000
31 -0.5109 -0.00000
32 -0.2035 -0.00000
33 -0.0659 -0.00000
34 0.0136 -0.00000
35 0.0452 -0.00000
36 0.2092 -0.00000
37 0.2795 -0.00000
38 0.2947 -0.00000
39 0.3290 -0.00000
40 0.3504 -0.00000
41 0.3731 -0.00000
42 0.3945 -0.00000
43 0.4101 -0.00000
44 0.4601 -0.00000
45 0.5159 -0.00000
46 0.5528 -0.00000
47 0.5597 -0.00000
48 0.5820 -0.00000
49 0.6111 -0.00000
50 0.6346 -0.00000
51 0.6671 -0.00000
52 0.6806 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5619 1.00000
2 -25.0416 1.00000
3 -24.6502 1.00000
4 -19.0406 1.00000
5 -17.1199 1.00000
6 -16.7287 1.00000
7 -16.0393 1.00000
8 -14.1925 1.00000
9 -12.8700 1.00000
10 -12.1336 1.00000
11 -11.7512 1.00000
12 -11.1038 1.00000
13 -11.0233 1.00000
14 -10.9842 1.00000
15 -10.5768 1.00000
16 -10.4734 1.00000
17 -10.0316 1.00000
18 -9.7382 1.00000
19 -8.8649 1.00000
20 -8.2277 1.00000
21 -7.6464 1.00000
22 -7.2566 1.00000
23 -7.0345 1.00000
24 -6.9140 1.00000
25 -6.4734 1.00000
26 -6.3253 1.00000
27 -2.6554 -0.00000
28 -1.2325 -0.00000
29 -1.0393 -0.00000
30 -0.4346 -0.00000
31 -0.1563 -0.00000
32 -0.0196 -0.00000
33 0.0974 -0.00000
34 0.1226 -0.00000
35 0.2338 -0.00000
36 0.3164 -0.00000
37 0.3316 -0.00000
38 0.4106 -0.00000
39 0.4205 -0.00000
40 0.4688 -0.00000
41 0.5038 -0.00000
42 0.5089 -0.00000
43 0.5376 -0.00000
44 0.5437 -0.00000
45 0.5806 -0.00000
46 0.6236 -0.00000
47 0.6522 -0.00000
48 0.6628 -0.00000
49 0.6762 -0.00000
50 0.7240 -0.00000
51 0.7587 -0.00000
52 0.7729 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.703 27.498 0.004 -0.001 -0.001 0.007 -0.002 -0.003
27.498 38.380 0.005 -0.001 -0.002 0.010 -0.003 -0.004
0.004 0.005 4.359 0.002 0.002 8.133 0.004 0.004
-0.001 -0.001 0.002 4.366 0.002 0.004 8.145 0.004
-0.001 -0.002 0.002 0.002 4.357 0.004 0.004 8.129
0.007 0.010 8.133 0.004 0.004 15.185 0.008 0.008
-0.002 -0.003 0.004 8.145 0.004 0.008 15.207 0.007
-0.003 -0.004 0.004 0.004 8.129 0.008 0.007 15.177
pseudopotential strength for first ion, spin component: 2
19.665 27.444 -0.003 0.005 -0.003 -0.006 0.009 -0.006
27.444 38.306 -0.004 0.007 -0.004 -0.008 0.013 -0.008
-0.003 -0.004 4.342 0.003 -0.001 8.102 0.005 -0.002
0.005 0.007 0.003 4.345 0.000 0.005 8.107 0.001
-0.003 -0.004 -0.001 0.000 4.347 -0.002 0.001 8.111
-0.006 -0.008 8.102 0.005 -0.002 15.127 0.009 -0.003
0.009 0.013 0.005 8.107 0.001 0.009 15.136 0.001
-0.006 -0.008 -0.002 0.001 8.111 -0.003 0.001 15.143
total augmentation occupancy for first ion, spin component: 1
9.625 -5.034 -1.713 0.962 -0.522 0.630 -0.341 0.181
-5.034 2.986 1.137 -0.648 0.375 -0.373 0.200 -0.112
-1.713 1.137 4.663 -1.012 -0.719 -1.446 0.355 0.275
0.962 -0.648 -1.012 2.277 -0.994 0.355 -0.581 0.360
-0.522 0.375 -0.719 -0.994 6.076 0.276 0.360 -1.997
0.630 -0.373 -1.446 0.355 0.276 0.479 -0.130 -0.101
-0.341 0.200 0.355 -0.581 0.360 -0.130 0.164 -0.132
0.181 -0.112 0.275 0.360 -1.997 -0.101 -0.132 0.685
total augmentation occupancy for first ion, spin component: 2
0.464 -0.391 -0.053 0.025 -0.012 -0.017 0.016 -0.005
-0.391 0.401 0.126 -0.088 0.032 0.008 -0.008 0.002
-0.053 0.126 0.129 -0.053 0.018 -0.019 0.001 0.004
0.025 -0.088 -0.053 0.121 -0.012 0.002 -0.017 0.003
-0.012 0.032 0.018 -0.012 0.071 0.005 0.003 -0.031
-0.017 0.008 -0.019 0.002 0.005 0.006 -0.001 -0.002
0.016 -0.008 0.001 -0.017 0.003 -0.001 0.004 -0.002
-0.005 0.002 0.004 0.003 -0.031 -0.002 -0.002 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1361.69920 2626.09843 518.85766 48.42809 -664.18468 -559.53496
Hartree 1866.70044 3087.54342 1466.88090 77.09706 -525.63181 -452.55949
E(xc) -214.46694 -214.14669 -215.52452 -0.15983 -0.22157 -0.03875
Local -3788.08319 -6270.34135 -2569.02848 -124.64458 1184.48111 1009.94772
n-local -87.68122 -88.28599 -96.89885 0.69337 -4.03653 -3.69906
augment 13.48321 13.54870 15.77731 -0.29316 0.99225 0.90972
Kinetic 844.29375 841.89932 875.91064 -0.89277 8.47015 4.99770
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1105962 -2.7400143 -3.0811843 0.2281685 -0.1310862 0.0228889
in kB -0.4153106 -0.3658324 -0.4113836 0.0304639 -0.0175019 0.0030560
external PRESSURE = -0.3975089 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.544E+01 -.132E+02 0.241E+02 0.609E+01 0.119E+02 -.241E+02 -.819E+00 0.136E+01 -.161E-01 -.211E-05 -.476E-04 -.619E-04
-.118E+02 -.765E+02 0.107E+03 0.117E+02 0.762E+02 -.106E+03 0.432E-01 0.339E+00 -.794E+00 -.139E-04 -.341E-04 -.692E-04
-.399E+02 -.207E+03 -.794E+01 0.409E+02 0.208E+03 0.733E+01 -.999E+00 -.117E+01 0.768E+00 -.361E-04 -.179E-04 -.557E-04
0.152E+03 0.150E+03 -.998E+02 -.158E+03 -.152E+03 0.102E+03 0.580E+01 0.222E+01 -.268E+01 -.598E-04 -.119E-04 -.685E-04
-.219E+03 -.564E+02 0.672E+02 0.223E+03 0.613E+02 -.693E+02 -.341E+01 -.478E+01 0.210E+01 -.788E-04 -.106E-03 -.314E-04
0.161E+03 -.165E+03 0.993E+01 -.164E+03 0.171E+03 -.108E+02 0.275E+01 -.608E+01 0.922E+00 -.364E-04 0.247E-04 -.301E-04
0.196E+02 -.684E+01 0.857E+02 -.220E+02 0.615E+01 -.908E+02 0.229E+01 0.682E+00 0.498E+01 -.733E-05 -.910E-05 -.143E-04
0.304E+02 -.694E+02 0.226E+02 -.342E+02 0.731E+02 -.244E+02 0.391E+01 -.371E+01 0.181E+01 -.217E-04 0.150E-04 -.108E-04
-.416E+02 -.505E+02 -.480E+02 0.448E+02 0.522E+02 0.523E+02 -.320E+01 -.182E+01 -.426E+01 -.112E-04 0.780E-05 -.275E-05
0.607E+01 0.776E+02 -.373E+02 -.507E+01 -.827E+02 0.394E+02 -.100E+01 0.511E+01 -.217E+01 -.847E-05 0.202E-04 -.371E-04
0.436E+02 -.113E+02 -.690E+02 -.455E+02 0.147E+02 0.730E+02 0.196E+01 -.341E+01 -.401E+01 0.358E-06 -.521E-05 -.417E-04
0.687E+02 0.344E+02 0.342E+02 -.727E+02 -.348E+02 -.381E+02 0.397E+01 0.418E+00 0.394E+01 0.158E-04 0.229E-05 -.488E-05
0.428E+01 0.346E-01 0.253E+00 -.429E+01 -.351E-01 -.253E+00 0.154E-02 0.702E-03 0.125E-04 0.530E-05 -.981E-06 -.139E-05
-.654E+02 0.822E+01 0.665E+02 0.685E+02 -.929E+01 -.711E+02 -.304E+01 0.101E+01 0.461E+01 -.149E-04 -.167E-04 -.123E-04
-.758E+02 -.307E+02 -.423E+02 0.793E+02 0.329E+02 0.461E+02 -.340E+01 -.221E+01 -.386E+01 -.214E-04 -.151E-04 -.209E-04
0.869E+02 -.123E+02 0.931E+01 -.925E+02 0.115E+02 -.995E+01 0.556E+01 0.706E+00 0.623E+00 -.302E-04 0.122E-04 -.111E-04
0.171E+02 -.603E+02 -.565E+02 -.162E+02 0.636E+02 0.610E+02 -.844E+00 -.328E+01 -.449E+01 -.160E-04 0.209E-04 0.932E-05
0.142E+02 -.521E+02 0.559E+02 -.122E+02 0.547E+02 -.605E+02 -.197E+01 -.266E+01 0.453E+01 -.173E-04 0.111E-04 -.176E-04
-.858E+02 0.222E+03 -.519E+02 0.115E+03 -.239E+03 0.505E+02 -.294E+02 0.175E+02 0.142E+01 -.922E-04 0.133E-04 -.168E-03
-.216E+03 0.237E+03 -.160E+02 0.228E+03 -.272E+03 0.241E+02 -.120E+02 0.356E+02 -.802E+01 -.842E-04 -.117E-04 0.127E-03
0.180E+03 0.213E+02 -.385E+02 -.192E+03 -.471E+02 0.491E+02 0.115E+02 0.259E+02 -.105E+02 0.827E-04 -.817E-04 0.214E-03
-----------------------------------------------------------------------------------------------
0.223E+02 -.616E+02 0.150E+02 0.284E-13 -.568E-13 -.284E-13 -.223E+02 0.616E+02 -.150E+02 -.448E-03 -.230E-03 -.310E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24940 9.65208 10.26061 -0.164174 0.002875 -0.016036
7.22432 11.36339 9.25862 -0.064433 0.003439 -0.056027
7.16138 12.68676 9.73785 -0.031928 0.161794 0.159563
4.68710 7.70364 11.48134 0.019422 -0.009621 -0.011356
8.42346 10.47685 9.50792 0.060863 0.121631 0.055812
4.11282 11.54649 10.29640 -0.003382 -0.022589 0.006312
6.76664 11.21811 8.27145 -0.022653 -0.002242 -0.136380
6.40574 13.38938 9.38595 0.059506 0.003141 -0.072555
7.78301 13.02652 10.57025 -0.006429 -0.095098 0.018587
4.88348 6.70662 11.90523 -0.003769 0.039768 -0.012819
4.31042 8.37075 12.27239 0.007353 -0.013223 -0.006959
3.91270 7.61853 10.70385 -0.031467 -0.002916 -0.006968
24.64013 9.97986 9.69906 0.000608 0.000993 0.000247
9.01304 10.27650 8.59815 -0.022713 -0.067415 -0.013302
9.08528 10.91906 10.27220 0.041397 0.013546 -0.053031
3.02850 11.40481 10.17333 -0.021391 -0.024663 -0.022381
4.28126 12.18617 11.17634 0.035621 0.043504 -0.008871
4.50356 12.05854 9.40440 0.038467 -0.043256 -0.024552
5.91449 8.17727 10.93558 0.034174 -0.071947 -0.007311
7.88084 9.24107 10.00893 0.026115 -0.045718 0.090618
4.69893 10.26859 10.50115 0.048815 0.007994 0.117406
-----------------------------------------------------------------------------------
total drift: -0.020047 -0.016736 -0.005404
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.1159786487 eV
energy without entropy= -111.1217765543 energy(sigma->0) = -111.11791128
d Force = 0.2452601E-02[ 0.459E-04, 0.486E-02] d Energy = 0.2442760E-02 0.984E-05
d Force =-0.3233215E+01[-0.314E+01,-0.332E+01] d Ewald =-0.3233300E+01 0.852E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.4241137E-03 (-0.8543143E-01)
number of electron 54.0000112 magnetization 2.0000002
augmentation part 2.4245258 magnetization 0.0481604
free energy = -0.111115549312E+03 energy without entropy= -0.111121347218E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 2) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2532832E-02 (-0.1973960E-02)
number of electron 54.0000112 magnetization 2.0000002
augmentation part 2.4249502 magnetization 0.0481769
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8570
0.8570
free energy = -0.111118082144E+03 energy without entropy= -0.111123880049E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.7276037E-03 (-0.4398578E-04)
number of electron 54.0000112 magnetization 2.0000002
augmentation part 2.4248987 magnetization 0.0481765
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2344
0.8904 1.5785
free energy = -0.111118809748E+03 energy without entropy= -0.111124607653E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 4) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.3670501E-03 (-0.2221874E-04)
number of electron 54.0000112 magnetization 2.0000002
augmentation part 2.4247325 magnetization 0.0482175
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2722
2.2568 0.9098 0.6501
free energy = -0.111118442698E+03 energy without entropy= -0.111124240603E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.5084906E-03 (-0.5624754E-05)
number of electron 54.0000112 magnetization 2.0000002
augmentation part 2.4247672 magnetization 0.0482124
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2029
2.3460 0.9226 0.9226 0.6204
free energy = -0.111118951188E+03 energy without entropy= -0.111124749094E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 6) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1814089E-04 (-0.1126396E-05)
number of electron 54.0000112 magnetization 2.0000002
augmentation part 2.4248199 magnetization 0.0482048
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1818
2.4229 1.0778 1.0778 0.6651 0.6651
free energy = -0.111118969329E+03 energy without entropy= -0.111124767235E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 7) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2734190E-04 (-0.1863450E-06)
number of electron 54.0000112 magnetization 2.0000002
augmentation part 2.4248169 magnetization 0.0482055
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2325
2.4217 1.3325 1.3325 0.8465 0.8465 0.6155
free energy = -0.111118996671E+03 energy without entropy= -0.111124794577E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 8) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.2739631E-04 (-0.1535419E-06)
number of electron 54.0000112 magnetization 2.0000002
augmentation part 2.4248103 magnetization 0.0482073
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2481
2.5409 1.9072 0.9740 0.9740 1.0408 0.6291 0.6706
free energy = -0.111119024067E+03 energy without entropy= -0.111124821973E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 9) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1859435E-04 (-0.5944603E-07)
number of electron 54.0000112 magnetization 2.0000002
augmentation part 2.4248093 magnetization 0.0482069
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2066
2.5684 1.9095 1.0021 1.0021 0.9353 0.9353 0.6206 0.6793
free energy = -0.111119042662E+03 energy without entropy= -0.111124840567E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 10) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1080946E-04 (-0.3146594E-07)
number of electron 54.0000112 magnetization 2.0000002
augmentation part 2.4248117 magnetization 0.0482062
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2700
2.6012 2.1965 1.3393 1.3393 0.9537 0.9537 0.7509 0.6162 0.6792
free energy = -0.111119053471E+03 energy without entropy= -0.111124851377E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 11) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.1550428E-04 (-0.3003156E-07)
number of electron 54.0000112 magnetization 2.0000002
augmentation part 2.4248098 magnetization 0.0482064
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3334
2.9662 2.4830 1.4662 1.4662 1.0346 1.0346 0.8791 0.7419 0.6313 0.6313
free energy = -0.111119068975E+03 energy without entropy= -0.111124866881E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 12) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.7010054E-05 (-0.1986858E-07)
number of electron 54.0000112 magnetization 2.0000002
augmentation part 2.4248098 magnetization 0.0482064
free energy = -0.111119075985E+03 energy without entropy= -0.111124873891E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.4008 2 -58.8659 3 -58.4452 4 -59.3796 5 -59.6924
6 -59.7605 7 -42.1459 8 -41.9399 9 -41.9118 10 -41.6859
11 -41.6656 12 -41.6863 13 -20.0496 14 -41.8792 15 -41.8596
16 -42.0621 17 -42.0481 18 -42.0975 19 -80.3297 20 -80.2712
21 -80.7155
E-fermi : -3.6201 XC(G=0): -0.2596 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6242 1.00000
2 -25.1137 1.00000
3 -24.6681 1.00000
4 -19.2091 1.00000
5 -17.1678 1.00000
6 -16.7821 1.00000
7 -16.2159 1.00000
8 -14.4114 1.00000
9 -12.9238 1.00000
10 -12.1864 1.00000
11 -11.7958 1.00000
12 -11.1533 1.00000
13 -11.0982 1.00000
14 -11.0352 1.00000
15 -10.5777 1.00000
16 -10.5072 1.00000
17 -10.0746 1.00000
18 -9.7901 1.00000
19 -8.9806 1.00000
20 -8.4059 1.00000
21 -7.7321 1.00000
22 -7.5401 1.00000
23 -7.3609 1.00000
24 -7.1280 1.00000
25 -6.9567 1.00000
26 -6.7906 1.00000
27 -6.3689 1.00000
28 -3.7885 1.00000
29 -1.6131 -0.00000
30 -1.4391 -0.00000
31 -0.5148 -0.00000
32 -0.2051 -0.00000
33 -0.0653 -0.00000
34 0.0091 -0.00000
35 0.0402 -0.00000
36 0.2073 -0.00000
37 0.2813 -0.00000
38 0.2954 -0.00000
39 0.3232 -0.00000
40 0.3509 -0.00000
41 0.3716 -0.00000
42 0.3907 -0.00000
43 0.4046 -0.00000
44 0.4574 -0.00000
45 0.5080 -0.00000
46 0.5508 -0.00000
47 0.5562 -0.00000
48 0.5765 -0.00000
49 0.6106 -0.00000
50 0.6327 -0.00000
51 0.6681 -0.00000
52 0.6833 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5586 1.00000
2 -25.0321 1.00000
3 -24.6335 1.00000
4 -19.0339 1.00000
5 -17.1314 1.00000
6 -16.7284 1.00000
7 -16.0363 1.00000
8 -14.1922 1.00000
9 -12.8713 1.00000
10 -12.1303 1.00000
11 -11.7404 1.00000
12 -11.1108 1.00000
13 -11.0301 1.00000
14 -10.9845 1.00000
15 -10.5709 1.00000
16 -10.4699 1.00000
17 -10.0292 1.00000
18 -9.7217 1.00000
19 -8.8775 1.00000
20 -8.2278 1.00000
21 -7.6508 1.00000
22 -7.2659 1.00000
23 -7.0311 1.00000
24 -6.9206 1.00000
25 -6.4684 1.00000
26 -6.3177 1.00000
27 -2.6598 -0.00000
28 -1.2141 -0.00000
29 -1.0509 -0.00000
30 -0.4380 -0.00000
31 -0.1558 -0.00000
32 -0.0210 -0.00000
33 0.0978 -0.00000
34 0.1225 -0.00000
35 0.2370 -0.00000
36 0.3194 -0.00000
37 0.3283 -0.00000
38 0.4112 -0.00000
39 0.4234 -0.00000
40 0.4692 -0.00000
41 0.4978 -0.00000
42 0.5044 -0.00000
43 0.5351 -0.00000
44 0.5386 -0.00000
45 0.5746 -0.00000
46 0.6195 -0.00000
47 0.6528 -0.00000
48 0.6644 -0.00000
49 0.6881 -0.00000
50 0.7190 -0.00000
51 0.7574 -0.00000
52 0.7675 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.703 27.497 0.004 -0.001 -0.001 0.008 -0.002 -0.003
27.497 38.379 0.006 -0.001 -0.002 0.010 -0.003 -0.004
0.004 0.006 4.359 0.002 0.002 8.133 0.004 0.004
-0.001 -0.001 0.002 4.366 0.002 0.004 8.145 0.004
-0.001 -0.002 0.002 0.002 4.357 0.004 0.004 8.129
0.008 0.010 8.133 0.004 0.004 15.184 0.008 0.008
-0.002 -0.003 0.004 8.145 0.004 0.008 15.207 0.007
-0.003 -0.004 0.004 0.004 8.129 0.008 0.007 15.177
pseudopotential strength for first ion, spin component: 2
19.664 27.444 -0.003 0.005 -0.003 -0.005 0.010 -0.006
27.444 38.305 -0.004 0.007 -0.004 -0.007 0.014 -0.008
-0.003 -0.004 4.342 0.003 -0.001 8.102 0.005 -0.002
0.005 0.007 0.003 4.345 0.000 0.005 8.107 0.001
-0.003 -0.004 -0.001 0.000 4.347 -0.002 0.001 8.111
-0.005 -0.007 8.102 0.005 -0.002 15.127 0.009 -0.003
0.010 0.014 0.005 8.107 0.001 0.009 15.135 0.001
-0.006 -0.008 -0.002 0.001 8.111 -0.003 0.001 15.143
total augmentation occupancy for first ion, spin component: 1
9.630 -5.036 -1.681 0.999 -0.568 0.619 -0.353 0.200
-5.036 2.986 1.116 -0.673 0.402 -0.366 0.207 -0.123
-1.681 1.116 4.661 -1.005 -0.737 -1.446 0.352 0.281
0.999 -0.673 -1.005 2.280 -0.993 0.352 -0.581 0.360
-0.568 0.402 -0.737 -0.993 6.085 0.282 0.360 -2.001
0.619 -0.366 -1.446 0.352 0.282 0.479 -0.129 -0.103
-0.353 0.207 0.352 -0.581 0.360 -0.129 0.164 -0.132
0.200 -0.123 0.281 0.360 -2.001 -0.103 -0.132 0.687
total augmentation occupancy for first ion, spin component: 2
0.463 -0.389 -0.052 0.026 -0.013 -0.017 0.017 -0.004
-0.389 0.399 0.124 -0.092 0.032 0.008 -0.008 0.002
-0.052 0.124 0.126 -0.055 0.017 -0.019 0.001 0.004
0.026 -0.092 -0.055 0.125 -0.013 0.002 -0.017 0.003
-0.013 0.032 0.017 -0.013 0.071 0.005 0.003 -0.031
-0.017 0.008 -0.019 0.002 0.005 0.006 -0.001 -0.003
0.017 -0.008 0.001 -0.017 0.003 -0.001 0.004 -0.002
-0.004 0.002 0.004 0.003 -0.031 -0.003 -0.002 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1360.53542 2625.61839 520.18589 47.86697 -665.28368 -558.53424
Hartree 1865.52574 3087.83221 1467.51930 77.37354 -526.37926 -452.20891
E(xc) -214.45755 -214.14009 -215.51179 -0.16014 -0.22305 -0.03782
Local -3785.67466 -6270.29149 -2570.95177 -124.50850 1186.24385 1008.69916
n-local -87.63920 -88.26475 -96.86442 0.64891 -4.06436 -3.69216
augment 13.47972 13.54960 15.76763 -0.28409 1.00581 0.90800
Kinetic 844.25778 841.85168 875.80976 -0.72659 8.56911 4.91456
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0286042 -2.9003027 -3.1012428 0.2101001 -0.1315877 0.0486004
in kB -0.4043634 -0.3872333 -0.4140617 0.0280515 -0.0175689 0.0064889
external PRESSURE = -0.4018861 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.572E+01 -.128E+02 0.258E+02 0.628E+01 0.114E+02 -.258E+02 -.602E+00 0.134E+01 0.112E-01 -.387E-03 0.143E-03 -.200E-03
-.119E+02 -.766E+02 0.107E+03 0.118E+02 0.763E+02 -.107E+03 0.103E-01 0.345E+00 -.752E+00 -.505E-03 0.185E-03 -.133E-03
-.402E+02 -.207E+03 -.783E+01 0.412E+02 0.208E+03 0.717E+01 -.104E+01 -.124E+01 0.757E+00 -.394E-03 0.124E-03 -.704E-04
0.152E+03 0.150E+03 -.995E+02 -.157E+03 -.152E+03 0.102E+03 0.579E+01 0.224E+01 -.269E+01 -.287E-03 0.256E-03 -.292E-03
-.219E+03 -.559E+02 0.678E+02 0.223E+03 0.607E+02 -.699E+02 -.342E+01 -.474E+01 0.209E+01 -.351E-03 0.635E-04 -.159E-03
0.161E+03 -.165E+03 0.106E+02 -.164E+03 0.171E+03 -.116E+02 0.277E+01 -.609E+01 0.964E+00 -.420E-03 0.231E-03 -.156E-03
0.197E+02 -.681E+01 0.856E+02 -.220E+02 0.614E+01 -.907E+02 0.231E+01 0.683E+00 0.496E+01 -.110E-03 0.232E-04 -.130E-04
0.306E+02 -.694E+02 0.223E+02 -.345E+02 0.731E+02 -.242E+02 0.395E+01 -.371E+01 0.179E+01 -.106E-03 0.281E-04 -.289E-05
-.417E+02 -.505E+02 -.480E+02 0.449E+02 0.522E+02 0.524E+02 -.323E+01 -.182E+01 -.428E+01 -.807E-04 0.564E-04 -.407E-05
0.597E+01 0.777E+02 -.373E+02 -.496E+01 -.828E+02 0.394E+02 -.102E+01 0.512E+01 -.217E+01 -.878E-04 0.671E-04 -.673E-04
0.436E+02 -.113E+02 -.690E+02 -.455E+02 0.147E+02 0.731E+02 0.195E+01 -.343E+01 -.401E+01 -.734E-04 0.373E-04 -.101E-03
0.687E+02 0.343E+02 0.342E+02 -.727E+02 -.347E+02 -.382E+02 0.396E+01 0.410E+00 0.395E+01 -.475E-04 0.701E-04 -.347E-04
0.428E+01 0.346E-01 0.254E+00 -.429E+01 -.351E-01 -.254E+00 0.158E-02 0.708E-03 0.723E-05 0.244E-04 0.303E-05 -.282E-05
-.652E+02 0.847E+01 0.665E+02 0.682E+02 -.956E+01 -.711E+02 -.302E+01 0.102E+01 0.460E+01 -.383E-04 0.150E-04 -.767E-04
-.759E+02 -.308E+02 -.422E+02 0.794E+02 0.331E+02 0.460E+02 -.341E+01 -.223E+01 -.387E+01 -.332E-04 0.663E-04 -.112E-04
0.869E+02 -.122E+02 0.948E+01 -.925E+02 0.115E+02 -.101E+02 0.556E+01 0.707E+00 0.632E+00 -.140E-03 0.371E-04 -.536E-04
0.172E+02 -.605E+02 -.563E+02 -.163E+02 0.638E+02 0.608E+02 -.834E+00 -.330E+01 -.447E+01 -.884E-04 0.817E-04 0.667E-05
0.141E+02 -.518E+02 0.561E+02 -.121E+02 0.544E+02 -.607E+02 -.198E+01 -.263E+01 0.454E+01 -.905E-04 0.566E-04 -.766E-04
-.855E+02 0.222E+03 -.515E+02 0.115E+03 -.240E+03 0.501E+02 -.294E+02 0.175E+02 0.139E+01 -.774E-03 0.290E-03 -.423E-03
-.217E+03 0.236E+03 -.178E+02 0.229E+03 -.271E+03 0.262E+02 -.120E+02 0.355E+02 -.830E+01 -.669E-03 0.464E-04 -.187E-03
0.180E+03 0.204E+02 -.409E+02 -.192E+03 -.461E+02 0.519E+02 0.116E+02 0.257E+02 -.108E+02 -.371E-03 0.746E-04 -.296E-03
-----------------------------------------------------------------------------------------------
0.221E+02 -.613E+02 0.157E+02 0.000E+00 0.213E-13 -.426E-13 -.221E+02 0.613E+02 -.157E+02 -.503E-02 0.196E-02 -.235E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24556 9.65255 10.25895 -0.043256 -0.071230 -0.019249
7.22444 11.36430 9.25567 -0.090444 0.055176 -0.030841
7.16229 12.68855 9.73929 -0.054051 0.019882 0.090642
4.68645 7.70181 11.48136 0.054797 0.033894 -0.055238
8.42212 10.47694 9.50796 0.048043 0.084101 0.018947
4.11480 11.54718 10.29549 0.013197 -0.026393 0.005811
6.76384 11.21921 8.26920 0.000212 0.011546 -0.121278
6.40242 13.38757 9.39294 0.039819 0.036596 -0.085199
7.78408 13.02590 10.57016 0.027775 -0.079121 0.061445
4.88490 6.70606 11.90460 -0.009165 0.012006 -0.002917
4.31155 8.36993 12.27190 -0.003766 -0.014306 0.001399
3.91261 7.61784 10.70265 -0.027267 -0.009390 0.009671
24.64019 9.97994 9.69896 0.000609 0.001041 0.000213
9.00987 10.27284 8.59696 -0.025801 -0.066741 0.011215
9.08330 10.92116 10.26975 0.070844 0.031753 -0.036042
3.03108 11.40520 10.17074 -0.028426 -0.030611 -0.025278
4.28124 12.19118 11.17257 0.037477 0.043284 -0.008526
4.50871 12.05433 9.40165 0.030167 -0.050422 -0.013253
5.91483 8.17642 10.93489 -0.004392 -0.074277 -0.003125
7.88104 9.24212 10.01635 -0.015630 0.024966 0.073539
4.70120 10.26994 10.50894 -0.020741 0.068247 0.128064
-----------------------------------------------------------------------------------
total drift: -0.020131 -0.017786 -0.004879
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.1190759854 eV
energy without entropy= -111.1248738909 energy(sigma->0) = -111.12100862
d Force = 0.3115920E-02[ 0.244E-02, 0.379E-02] d Energy = 0.3097337E-02 0.186E-04
d Force = 0.3156216E+00[ 0.343E+00, 0.288E+00] d Ewald = 0.3156246E+00-0.295E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.003097 1 .order -0.003116 -0.003788 -0.002444
(g-gl).g = 0.946E-02 g.g = 0.978E-02 gl.gl = 0.150E-01
g(Force) = 0.978E-02 g(Stress)= 0.000E+00 ortho = 0.907E-04
gamma = 0.63055
trial = 0.38505
opt step = 1.08548 (harmonic = 1.08548) maximal distance =0.02196407
next E = -111.121318 (d E = -0.00534)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.7110140E-02 (-0.2825174E+00)
number of electron 54.0000096 magnetization 2.0000002
augmentation part 2.4222946 magnetization 0.0483121
free energy = -0.111111958836E+03 energy without entropy= -0.111117756741E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 2) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.7229942E-02 (-0.6606873E-02)
number of electron 54.0000096 magnetization 2.0000002
augmentation part 2.4233373 magnetization 0.0483600
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8556
0.8556
free energy = -0.111119188778E+03 energy without entropy= -0.111124986683E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1396910E-02 (-0.1291903E-03)
number of electron 54.0000096 magnetization 2.0000002
augmentation part 2.4230499 magnetization 0.0483644
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2303
0.8992 1.5613
free energy = -0.111120585688E+03 energy without entropy= -0.111126383593E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.6265182E-03 (-0.7761439E-04)
number of electron 54.0000096 magnetization 2.0000002
augmentation part 2.4226672 magnetization 0.0484320
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2697
2.2412 0.9068 0.6609
free energy = -0.111119959169E+03 energy without entropy= -0.111125757075E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 5) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1045548E-02 (-0.1825248E-04)
number of electron 54.0000096 magnetization 2.0000002
augmentation part 2.4227688 magnetization 0.0484114
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2064
2.3479 0.9238 0.9238 0.6300
free energy = -0.111121004718E+03 energy without entropy= -0.111126802623E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.6513680E-04 (-0.4128831E-05)
number of electron 54.0000096 magnetization 2.0000002
augmentation part 2.4228829 magnetization 0.0483909
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1631
2.4186 1.0367 1.0367 0.6616 0.6616
free energy = -0.111121069855E+03 energy without entropy= -0.111126867760E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 7) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.5182183E-04 (-0.3288693E-06)
number of electron 54.0000096 magnetization 2.0000002
augmentation part 2.4228587 magnetization 0.0483927
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2361
2.4184 1.3336 1.3336 0.8557 0.8557 0.6195
free energy = -0.111121121676E+03 energy without entropy= -0.111126919582E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 8) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.8003639E-04 (-0.5941948E-06)
number of electron 54.0000096 magnetization 2.0000002
augmentation part 2.4228506 magnetization 0.0483993
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2287
2.5352 1.9059 1.0629 0.9017 0.9017 0.6469 0.6469
free energy = -0.111121201713E+03 energy without entropy= -0.111126999618E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 9) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3424846E-04 (-0.1920178E-06)
number of electron 54.0000096 magnetization 2.0000002
augmentation part 2.4228490 magnetization 0.0483986
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1830
2.5545 1.9068 0.9111 0.9111 0.9854 0.8691 0.6221 0.7041
free energy = -0.111121235961E+03 energy without entropy= -0.111127033867E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 10) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.2437365E-04 (-0.1088485E-06)
number of electron 54.0000096 magnetization 2.0000002
augmentation part 2.4228563 magnetization 0.0483982
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2287
2.5711 2.1172 1.1982 1.1982 0.9571 0.9571 0.7513 0.6218 0.6866
free energy = -0.111121260335E+03 energy without entropy= -0.111127058240E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 11) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.3649516E-04 (-0.9411873E-07)
number of electron 54.0000096 magnetization 2.0000002
augmentation part 2.4228551 magnetization 0.0483990
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3123
2.8808 2.4546 1.4362 1.4362 1.0083 1.0083 0.8682 0.7656 0.6322 0.6322
free energy = -0.111121296830E+03 energy without entropy= -0.111127094736E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 12) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.2138992E-04 (-0.8022231E-07)
number of electron 54.0000096 magnetization 2.0000002
augmentation part 2.4228496 magnetization 0.0483995
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3508
3.4943 2.5012 1.6489 1.0497 1.0497 1.2314 0.9629 0.9629 0.6868 0.6232
0.6477
free energy = -0.111121318220E+03 energy without entropy= -0.111127116125E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 13) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1216225E-04 (-0.4267366E-07)
number of electron 54.0000096 magnetization 2.0000002
augmentation part 2.4228456 magnetization 0.0483993
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3983
4.1709 2.5186 1.5965 1.2675 1.2675 1.0106 1.0106 1.1480 0.8227 0.7106
0.6282 0.6282
free energy = -0.111121330382E+03 energy without entropy= -0.111127128288E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 14) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1047384E-04 (-0.3076482E-07)
number of electron 54.0000096 magnetization 2.0000002
augmentation part 2.4228460 magnetization 0.0483990
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4618
4.9377 2.5252 1.7092 1.7092 1.0660 1.0660 1.2262 1.0228 1.0228 0.7640
0.7024 0.6262 0.6262
free energy = -0.111121340856E+03 energy without entropy= -0.111127138762E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 15) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.6218942E-05 (-0.1729521E-07)
number of electron 54.0000096 magnetization 2.0000002
augmentation part 2.4228460 magnetization 0.0483990
free energy = -0.111121347075E+03 energy without entropy= -0.111127144980E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3899 2 -58.8762 3 -58.4557 4 -59.3709 5 -59.6806
6 -59.7826 7 -42.1380 8 -41.9649 9 -41.9527 10 -41.7017
11 -41.6678 12 -41.6831 13 -19.5481 14 -41.8591 15 -41.8716
16 -42.0893 17 -42.0680 18 -42.1150 19 -80.3002 20 -80.2428
21 -80.7509
E-fermi : -3.6326 XC(G=0): -0.2618 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6232 1.00000
2 -25.0927 1.00000
3 -24.6337 1.00000
4 -19.1970 1.00000
5 -17.1886 1.00000
6 -16.7797 1.00000
7 -16.2132 1.00000
8 -14.4083 1.00000
9 -12.9266 1.00000
10 -12.1786 1.00000
11 -11.7750 1.00000
12 -11.1654 1.00000
13 -11.0951 1.00000
14 -11.0508 1.00000
15 -10.5661 1.00000
16 -10.5007 1.00000
17 -10.0724 1.00000
18 -9.7575 1.00000
19 -9.0039 1.00000
20 -8.4032 1.00000
21 -7.7415 1.00000
22 -7.5413 1.00000
23 -7.3795 1.00000
24 -7.1278 1.00000
25 -6.9558 1.00000
26 -6.7957 1.00000
27 -6.3467 1.00000
28 -3.8010 1.00000
29 -1.6352 -0.00000
30 -1.4021 -0.00000
31 -0.5181 -0.00000
32 -0.2056 -0.00000
33 -0.0635 -0.00000
34 0.0078 -0.00000
35 0.0401 -0.00000
36 0.2048 -0.00000
37 0.2773 -0.00000
38 0.2931 -0.00000
39 0.3209 -0.00000
40 0.3504 -0.00000
41 0.3718 -0.00000
42 0.3901 -0.00000
43 0.4033 -0.00000
44 0.4544 -0.00000
45 0.5078 -0.00000
46 0.5469 -0.00000
47 0.5554 -0.00000
48 0.5742 -0.00000
49 0.6082 -0.00000
50 0.6254 -0.00000
51 0.6653 -0.00000
52 0.6794 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5559 1.00000
2 -25.0118 1.00000
3 -24.5994 1.00000
4 -19.0230 1.00000
5 -17.1530 1.00000
6 -16.7259 1.00000
7 -16.0316 1.00000
8 -14.1921 1.00000
9 -12.8738 1.00000
10 -12.1230 1.00000
11 -11.7206 1.00000
12 -11.1231 1.00000
13 -11.0444 1.00000
14 -10.9828 1.00000
15 -10.5606 1.00000
16 -10.4631 1.00000
17 -10.0242 1.00000
18 -9.6907 1.00000
19 -8.9010 1.00000
20 -8.2287 1.00000
21 -7.6597 1.00000
22 -7.2831 1.00000
23 -7.0270 1.00000
24 -6.9270 1.00000
25 -6.4603 1.00000
26 -6.3018 1.00000
27 -2.6699 -0.00000
28 -1.1802 -0.00000
29 -1.0710 -0.00000
30 -0.4434 -0.00000
31 -0.1564 -0.00000
32 -0.0181 -0.00000
33 0.0919 -0.00000
34 0.1223 -0.00000
35 0.2338 -0.00000
36 0.3184 -0.00000
37 0.3264 -0.00000
38 0.4106 -0.00000
39 0.4218 -0.00000
40 0.4673 -0.00000
41 0.4951 -0.00000
42 0.5040 -0.00000
43 0.5328 -0.00000
44 0.5374 -0.00000
45 0.5735 -0.00000
46 0.6196 -0.00000
47 0.6527 -0.00000
48 0.6616 -0.00000
49 0.6749 -0.00000
50 0.7185 -0.00000
51 0.7556 -0.00000
52 0.7648 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.702 27.495 0.005 -0.001 -0.002 0.009 -0.002 -0.003
27.495 38.377 0.006 -0.001 -0.002 0.012 -0.003 -0.005
0.005 0.006 4.359 0.002 0.002 8.133 0.004 0.004
-0.001 -0.001 0.002 4.366 0.002 0.004 8.145 0.004
-0.002 -0.002 0.002 0.002 4.357 0.004 0.004 8.129
0.009 0.012 8.133 0.004 0.004 15.184 0.008 0.008
-0.002 -0.003 0.004 8.145 0.004 0.008 15.206 0.007
-0.003 -0.005 0.004 0.004 8.129 0.008 0.007 15.177
pseudopotential strength for first ion, spin component: 2
19.663 27.442 -0.002 0.006 -0.003 -0.003 0.011 -0.006
27.442 38.303 -0.002 0.008 -0.004 -0.005 0.015 -0.008
-0.002 -0.002 4.342 0.003 -0.001 8.102 0.005 -0.002
0.006 0.008 0.003 4.344 0.000 0.005 8.106 0.001
-0.003 -0.004 -0.001 0.000 4.347 -0.002 0.001 8.111
-0.003 -0.005 8.102 0.005 -0.002 15.127 0.009 -0.003
0.011 0.015 0.005 8.106 0.001 0.009 15.135 0.001
-0.006 -0.008 -0.002 0.001 8.111 -0.003 0.001 15.142
total augmentation occupancy for first ion, spin component: 1
9.638 -5.039 -1.623 1.065 -0.654 0.599 -0.376 0.234
-5.039 2.986 1.077 -0.718 0.453 -0.354 0.221 -0.143
-1.623 1.077 4.658 -0.992 -0.769 -1.446 0.346 0.293
1.065 -0.718 -0.992 2.285 -0.993 0.346 -0.581 0.360
-0.654 0.453 -0.769 -0.993 6.098 0.294 0.360 -2.005
0.599 -0.354 -1.446 0.346 0.294 0.479 -0.127 -0.108
-0.376 0.221 0.346 -0.581 0.360 -0.127 0.164 -0.132
0.234 -0.143 0.293 0.360 -2.005 -0.108 -0.132 0.689
total augmentation occupancy for first ion, spin component: 2
0.461 -0.385 -0.050 0.027 -0.015 -0.016 0.018 -0.003
-0.385 0.394 0.119 -0.099 0.032 0.008 -0.008 0.001
-0.050 0.119 0.122 -0.059 0.015 -0.019 0.001 0.005
0.027 -0.099 -0.059 0.133 -0.013 0.002 -0.018 0.003
-0.015 0.032 0.015 -0.013 0.071 0.005 0.003 -0.031
-0.016 0.008 -0.019 0.002 0.005 0.007 -0.001 -0.003
0.018 -0.008 0.001 -0.018 0.003 -0.001 0.004 -0.002
-0.003 0.001 0.005 0.003 -0.031 -0.003 -0.002 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1358.26204 2624.59258 522.77007 46.90412 -667.15935 -556.69806
Hartree 1863.29172 3088.23919 1468.76077 77.89407 -527.66873 -451.53259
E(xc) -214.43783 -214.12552 -215.48565 -0.16056 -0.22573 -0.03595
Local -3781.03956 -6269.93569 -2574.69685 -124.33094 1189.25322 1006.36519
n-local -87.56008 -88.22271 -96.79610 0.56125 -4.11099 -3.69175
augment 13.47356 13.55046 15.75296 -0.26753 1.03040 0.90613
Kinetic 844.17824 841.75609 875.60440 -0.42475 8.75655 4.76828
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8877680 -3.2014529 -3.1462674 0.1756681 -0.1246265 0.0812516
in kB -0.3855597 -0.4274413 -0.4200732 0.0234543 -0.0166395 0.0108483
external PRESSURE = -0.4110247 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.623E+01 -.120E+02 0.288E+02 0.661E+01 0.105E+02 -.289E+02 -.200E+00 0.129E+01 0.509E-01 -.620E-04 0.402E-05 -.389E-04
-.120E+02 -.768E+02 0.109E+03 0.119E+02 0.766E+02 -.108E+03 -.464E-01 0.359E+00 -.670E+00 0.306E-04 -.670E-04 -.370E-04
-.408E+02 -.206E+03 -.764E+01 0.418E+02 0.207E+03 0.686E+01 -.110E+01 -.137E+01 0.736E+00 -.206E-04 0.630E-04 -.127E-04
0.152E+03 0.150E+03 -.990E+02 -.157E+03 -.152E+03 0.102E+03 0.576E+01 0.228E+01 -.272E+01 -.900E-04 0.287E-04 -.700E-04
-.218E+03 -.549E+02 0.688E+02 0.222E+03 0.596E+02 -.709E+02 -.343E+01 -.468E+01 0.207E+01 -.698E-04 0.281E-04 -.255E-04
0.161E+03 -.164E+03 0.119E+02 -.164E+03 0.170E+03 -.130E+02 0.279E+01 -.610E+01 0.104E+01 -.754E-04 -.339E-04 -.106E-04
0.199E+02 -.677E+01 0.854E+02 -.222E+02 0.612E+01 -.904E+02 0.233E+01 0.686E+00 0.494E+01 -.126E-04 -.745E-05 -.213E-04
0.310E+02 -.693E+02 0.218E+02 -.350E+02 0.731E+02 -.236E+02 0.402E+01 -.369E+01 0.175E+01 -.141E-04 0.264E-04 -.715E-05
-.419E+02 -.504E+02 -.481E+02 0.453E+02 0.521E+02 0.526E+02 -.327E+01 -.182E+01 -.432E+01 -.188E-04 0.145E-04 -.810E-05
0.579E+01 0.777E+02 -.373E+02 -.476E+01 -.829E+02 0.395E+02 -.105E+01 0.514E+01 -.218E+01 -.303E-04 0.260E-04 -.322E-04
0.435E+02 -.113E+02 -.691E+02 -.454E+02 0.147E+02 0.731E+02 0.193E+01 -.345E+01 -.401E+01 -.249E-04 0.123E-04 -.256E-04
0.686E+02 0.342E+02 0.344E+02 -.725E+02 -.346E+02 -.383E+02 0.394E+01 0.397E+00 0.395E+01 -.231E-04 0.615E-05 -.167E-04
0.428E+01 0.344E-01 0.254E+00 -.428E+01 -.350E-01 -.254E+00 0.165E-02 0.722E-03 -.308E-05 0.179E-04 0.164E-05 -.203E-05
-.649E+02 0.893E+01 0.666E+02 0.679E+02 -.100E+02 -.712E+02 -.299E+01 0.105E+01 0.459E+01 -.502E-04 0.191E-04 0.262E-04
-.760E+02 -.311E+02 -.420E+02 0.796E+02 0.335E+02 0.459E+02 -.343E+01 -.227E+01 -.388E+01 -.542E-04 -.957E-05 -.405E-04
0.869E+02 -.122E+02 0.980E+01 -.925E+02 0.114E+02 -.105E+02 0.557E+01 0.709E+00 0.648E+00 -.656E-04 0.109E-04 -.150E-04
0.174E+02 -.609E+02 -.558E+02 -.166E+02 0.643E+02 0.603E+02 -.815E+00 -.335E+01 -.445E+01 -.287E-04 0.267E-04 0.179E-04
0.140E+02 -.513E+02 0.565E+02 -.120E+02 0.538E+02 -.610E+02 -.201E+01 -.258E+01 0.454E+01 -.280E-04 0.180E-04 -.309E-04
-.851E+02 0.223E+03 -.508E+02 0.115E+03 -.240E+03 0.494E+02 -.295E+02 0.175E+02 0.134E+01 -.444E-04 0.682E-04 -.139E-03
-.218E+03 0.234E+03 -.211E+02 0.229E+03 -.269E+03 0.299E+02 -.120E+02 0.353E+02 -.882E+01 -.107E-03 0.199E-03 0.405E-04
0.181E+03 0.189E+02 -.454E+02 -.192E+03 -.441E+02 0.570E+02 0.118E+02 0.254E+02 -.115E+02 -.605E-05 -.786E-04 0.148E-03
-----------------------------------------------------------------------------------------------
0.218E+02 -.608E+02 0.169E+02 -.114E-12 0.156E-12 0.568E-13 -.218E+02 0.608E+02 -.169E+02 -.777E-03 0.356E-03 -.300E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23860 9.65341 10.25595 0.181430 -0.208877 -0.023805
7.22466 11.36596 9.25031 -0.132486 0.152616 0.017640
7.16395 12.69181 9.74192 -0.097794 -0.234243 -0.038896
4.68527 7.69848 11.48141 0.113746 0.114246 -0.135381
8.41970 10.47710 9.50802 0.024815 0.012714 -0.047560
4.11839 11.54845 10.29383 0.046490 -0.035070 0.006181
6.75873 11.22122 8.26510 0.041567 0.035880 -0.093633
6.39636 13.38426 9.40565 0.005756 0.094451 -0.106685
7.78604 13.02477 10.56998 0.090920 -0.050230 0.139478
4.88747 6.70505 11.90345 -0.018843 -0.038916 0.014385
4.31360 8.36844 12.27102 -0.024002 -0.016481 0.015750
3.91243 7.61658 10.70046 -0.019740 -0.021403 0.039004
24.64031 9.98009 9.69878 0.000547 0.000956 -0.000662
9.00409 10.26620 8.59480 -0.031928 -0.065164 0.055925
9.07968 10.92498 10.26529 0.124385 0.064749 -0.006115
3.03577 11.40590 10.16605 -0.040954 -0.042207 -0.031122
4.28120 12.20029 11.16572 0.040818 0.041100 -0.010747
4.51808 12.04667 9.39666 0.014493 -0.064483 0.008691
5.91544 8.17489 10.93363 -0.074614 -0.078606 0.001981
7.88141 9.24403 10.02986 -0.093778 0.156350 0.038107
4.70534 10.27239 10.52311 -0.150828 0.182615 0.157465
-----------------------------------------------------------------------------------
total drift: -0.018784 -0.016031 0.013139
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.1213470750 eV
energy without entropy= -111.1271449805 energy(sigma->0) = -111.12327971
d Force = 0.2261456E-02[ 0.769E-04, 0.445E-02] d Energy = 0.2271090E-02-0.963E-05
d Force = 0.7149031E+00[ 0.806E+00, 0.624E+00] d Ewald = 0.7149274E+00-0.243E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.4583700E-03 (-0.3043635E-01)
number of electron 54.0000089 magnetization 2.0000002
augmentation part 2.4223567 magnetization 0.0483662
free energy = -0.111121799226E+03 energy without entropy= -0.111127597132E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 2) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1086528E-02 (-0.6875953E-03)
number of electron 54.0000089 magnetization 2.0000002
augmentation part 2.4226832 magnetization 0.0483682
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8626
0.8626
free energy = -0.111122885754E+03 energy without entropy= -0.111128683659E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 3) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.3370937E-03 (-0.1349544E-04)
number of electron 54.0000089 magnetization 2.0000002
augmentation part 2.4225924 magnetization 0.0483545
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2128
0.9056 1.5200
free energy = -0.111123222848E+03 energy without entropy= -0.111129020753E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.2552531E-03 (-0.5870412E-05)
number of electron 54.0000089 magnetization 2.0000002
augmentation part 2.4225729 magnetization 0.0483683
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2771
2.2500 0.9407 0.6406
free energy = -0.111122967595E+03 energy without entropy= -0.111128765500E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2794434E-03 (-0.1768388E-05)
number of electron 54.0000089 magnetization 2.0000002
augmentation part 2.4225838 magnetization 0.0483688
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1987
2.3207 0.9280 0.9280 0.6180
free energy = -0.111123247038E+03 energy without entropy= -0.111129044943E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 6) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.2768247E-04 (-0.1016207E-06)
number of electron 54.0000089 magnetization 2.0000002
augmentation part 2.4225958 magnetization 0.0483694
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2581
2.4311 1.2548 1.2548 0.7084 0.6412
free energy = -0.111123274720E+03 energy without entropy= -0.111129072626E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 7) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.3500265E-04 (-0.9849738E-07)
number of electron 54.0000089 magnetization 2.0000002
augmentation part 2.4225999 magnetization 0.0483705
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2603
2.5104 1.4302 1.4302 0.8473 0.6092 0.7345
free energy = -0.111123309723E+03 energy without entropy= -0.111129107629E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 8) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2178301E-04 (-0.3224615E-07)
number of electron 54.0000089 magnetization 2.0000002
augmentation part 2.4225999 magnetization 0.0483721
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2625
2.5083 1.8636 1.1189 1.1189 0.9263 0.6151 0.6861
free energy = -0.111123331506E+03 energy without entropy= -0.111129129412E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 9) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1801024E-04 (-0.1470235E-07)
number of electron 54.0000089 magnetization 2.0000002
augmentation part 2.4225992 magnetization 0.0483723
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2949
2.5245 2.0303 1.3983 1.3983 0.9245 0.8014 0.6659 0.6159
free energy = -0.111123349516E+03 energy without entropy= -0.111129147422E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 10) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1142755E-04 (-0.1015372E-07)
number of electron 54.0000089 magnetization 2.0000002
augmentation part 2.4225988 magnetization 0.0483726
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3049
2.5969 2.2076 1.4977 1.4977 0.9698 0.9698 0.7226 0.6705 0.6114
free energy = -0.111123360944E+03 energy without entropy= -0.111129158849E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 11) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.7089874E-05 (-0.6250121E-08)
number of electron 54.0000089 magnetization 2.0000002
augmentation part 2.4225988 magnetization 0.0483726
free energy = -0.111123368034E+03 energy without entropy= -0.111129165939E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3880 2 -58.8816 3 -58.4628 4 -59.3684 5 -59.6832
6 -59.7826 7 -42.1361 8 -41.9679 9 -41.9564 10 -41.6971
11 -41.6630 12 -41.6808 13 -19.6786 14 -41.8620 15 -41.8753
16 -42.0872 17 -42.0654 18 -42.1146 19 -80.2976 20 -80.2434
21 -80.7534
E-fermi : -3.6352 XC(G=0): -0.2524 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6256 1.00000
2 -25.0930 1.00000
3 -24.6343 1.00000
4 -19.1996 1.00000
5 -17.1864 1.00000
6 -16.7781 1.00000
7 -16.2130 1.00000
8 -14.4076 1.00000
9 -12.9266 1.00000
10 -12.1788 1.00000
11 -11.7747 1.00000
12 -11.1674 1.00000
13 -11.0965 1.00000
14 -11.0528 1.00000
15 -10.5647 1.00000
16 -10.5008 1.00000
17 -10.0705 1.00000
18 -9.7550 1.00000
19 -9.0128 1.00000
20 -8.4010 1.00000
21 -7.7399 1.00000
22 -7.5412 1.00000
23 -7.3809 1.00000
24 -7.1304 1.00000
25 -6.9528 1.00000
26 -6.7984 1.00000
27 -6.3455 1.00000
28 -3.8035 1.00000
29 -1.6464 -0.00000
30 -1.3884 -0.00000
31 -0.5134 -0.00000
32 -0.1993 -0.00000
33 -0.0589 -0.00000
34 0.0088 -0.00000
35 0.0456 -0.00000
36 0.2102 -0.00000
37 0.2858 -0.00000
38 0.2925 -0.00000
39 0.3351 -0.00000
40 0.3552 -0.00000
41 0.3764 -0.00000
42 0.3953 -0.00000
43 0.4078 -0.00000
44 0.4628 -0.00000
45 0.5136 -0.00000
46 0.5582 -0.00000
47 0.5651 -0.00000
48 0.5835 -0.00000
49 0.6132 -0.00000
50 0.6454 -0.00000
51 0.6728 -0.00000
52 0.6816 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5578 1.00000
2 -25.0119 1.00000
3 -24.5997 1.00000
4 -19.0262 1.00000
5 -17.1508 1.00000
6 -16.7239 1.00000
7 -16.0333 1.00000
8 -14.1919 1.00000
9 -12.8736 1.00000
10 -12.1231 1.00000
11 -11.7205 1.00000
12 -11.1240 1.00000
13 -11.0454 1.00000
14 -10.9858 1.00000
15 -10.5596 1.00000
16 -10.4629 1.00000
17 -10.0223 1.00000
18 -9.6889 1.00000
19 -8.9096 1.00000
20 -8.2267 1.00000
21 -7.6575 1.00000
22 -7.2839 1.00000
23 -7.0281 1.00000
24 -6.9249 1.00000
25 -6.4615 1.00000
26 -6.3029 1.00000
27 -2.6746 -0.00000
28 -1.1688 -0.00000
29 -1.0772 -0.00000
30 -0.4368 -0.00000
31 -0.1573 -0.00000
32 -0.0160 -0.00000
33 0.1062 -0.00000
34 0.1240 -0.00000
35 0.2423 -0.00000
36 0.3194 -0.00000
37 0.3330 -0.00000
38 0.4072 -0.00000
39 0.4302 -0.00000
40 0.4753 -0.00000
41 0.5081 -0.00000
42 0.5119 -0.00000
43 0.5397 -0.00000
44 0.5435 -0.00000
45 0.5910 -0.00000
46 0.6299 -0.00000
47 0.6553 -0.00000
48 0.6632 -0.00000
49 0.6987 -0.00000
50 0.7261 -0.00000
51 0.7650 -0.00000
52 0.7772 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.702 27.495 0.005 -0.001 -0.002 0.009 -0.002 -0.003
27.495 38.377 0.007 -0.001 -0.002 0.012 -0.002 -0.004
0.005 0.007 4.359 0.002 0.002 8.133 0.004 0.004
-0.001 -0.001 0.002 4.366 0.002 0.004 8.145 0.004
-0.002 -0.002 0.002 0.002 4.357 0.004 0.004 8.129
0.009 0.012 8.133 0.004 0.004 15.184 0.008 0.008
-0.002 -0.002 0.004 8.145 0.004 0.008 15.206 0.007
-0.003 -0.004 0.004 0.004 8.129 0.008 0.007 15.177
pseudopotential strength for first ion, spin component: 2
19.663 27.442 -0.002 0.006 -0.003 -0.003 0.012 -0.006
27.442 38.303 -0.002 0.009 -0.004 -0.004 0.016 -0.008
-0.002 -0.002 4.342 0.003 -0.001 8.102 0.005 -0.002
0.006 0.009 0.003 4.344 0.000 0.005 8.106 0.000
-0.003 -0.004 -0.001 0.000 4.347 -0.002 0.000 8.111
-0.003 -0.004 8.102 0.005 -0.002 15.127 0.009 -0.003
0.012 0.016 0.005 8.106 0.000 0.009 15.134 0.001
-0.006 -0.008 -0.002 0.000 8.111 -0.003 0.001 15.142
total augmentation occupancy for first ion, spin component: 1
9.636 -5.038 -1.618 1.082 -0.647 0.597 -0.382 0.231
-5.038 2.985 1.072 -0.730 0.448 -0.353 0.224 -0.141
-1.618 1.072 4.656 -0.989 -0.772 -1.446 0.345 0.294
1.082 -0.730 -0.989 2.287 -0.993 0.345 -0.581 0.360
-0.647 0.448 -0.772 -0.993 6.096 0.295 0.360 -2.005
0.597 -0.353 -1.446 0.345 0.295 0.479 -0.126 -0.108
-0.382 0.224 0.345 -0.581 0.360 -0.126 0.164 -0.133
0.231 -0.141 0.294 0.360 -2.005 -0.108 -0.133 0.688
total augmentation occupancy for first ion, spin component: 2
0.462 -0.386 -0.049 0.027 -0.014 -0.016 0.018 -0.003
-0.386 0.395 0.119 -0.101 0.031 0.008 -0.008 0.001
-0.049 0.119 0.122 -0.060 0.014 -0.019 0.001 0.005
0.027 -0.101 -0.060 0.137 -0.013 0.003 -0.018 0.003
-0.014 0.031 0.014 -0.013 0.071 0.005 0.003 -0.031
-0.016 0.008 -0.019 0.003 0.005 0.007 -0.001 -0.003
0.018 -0.008 0.001 -0.018 0.003 -0.001 0.004 -0.002
-0.003 0.001 0.005 0.003 -0.031 -0.003 -0.002 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1357.54489 2624.47229 523.70383 46.98512 -667.70454 -556.48612
Hartree 1862.68185 3088.36709 1469.31595 78.09658 -528.01482 -451.37411
E(xc) -214.43127 -214.12028 -215.47800 -0.16068 -0.22643 -0.03598
Local -3779.70086 -6269.96784 -2576.18840 -124.63429 1190.08349 1005.96591
n-local -87.54290 -88.22383 -96.75490 0.55129 -4.12567 -3.68189
augment 13.47293 13.55224 15.74909 -0.26423 1.03852 0.90630
Kinetic 844.14053 841.75244 875.53321 -0.38215 8.81659 4.74910
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8906813 -3.2237403 -3.1750809 0.1916546 -0.1328663 0.0432219
in kB -0.3859487 -0.4304170 -0.4239202 0.0255887 -0.0177396 0.0057708
external PRESSURE = -0.4134286 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.596E+01 -.118E+02 0.297E+02 0.633E+01 0.102E+02 -.298E+02 -.189E+00 0.132E+01 0.879E-01 0.823E-04 0.109E-03 -.317E-03
-.120E+02 -.766E+02 0.109E+03 0.120E+02 0.763E+02 -.109E+03 -.419E-01 0.349E+00 -.657E+00 0.221E-04 0.948E-04 -.181E-03
-.409E+02 -.206E+03 -.774E+01 0.419E+02 0.207E+03 0.695E+01 -.112E+01 -.138E+01 0.746E+00 0.890E-04 0.877E-04 -.138E-03
0.152E+03 0.150E+03 -.989E+02 -.157E+03 -.152E+03 0.101E+03 0.576E+01 0.227E+01 -.272E+01 0.586E-04 0.799E-04 -.293E-03
-.218E+03 -.547E+02 0.691E+02 0.222E+03 0.594E+02 -.713E+02 -.344E+01 -.467E+01 0.208E+01 0.561E-04 0.832E-04 -.237E-03
0.161E+03 -.164E+03 0.124E+02 -.164E+03 0.171E+03 -.135E+02 0.279E+01 -.609E+01 0.107E+01 0.481E-04 0.815E-04 -.229E-03
0.199E+02 -.673E+01 0.854E+02 -.222E+02 0.609E+01 -.904E+02 0.233E+01 0.689E+00 0.493E+01 0.221E-04 0.538E-05 -.170E-04
0.311E+02 -.693E+02 0.216E+02 -.351E+02 0.731E+02 -.234E+02 0.403E+01 -.369E+01 0.174E+01 0.287E-04 0.137E-04 -.192E-04
-.420E+02 -.503E+02 -.481E+02 0.453E+02 0.521E+02 0.526E+02 -.327E+01 -.182E+01 -.431E+01 0.194E-04 0.315E-04 -.455E-04
0.577E+01 0.777E+02 -.373E+02 -.474E+01 -.829E+02 0.395E+02 -.106E+01 0.514E+01 -.218E+01 0.818E-05 0.697E-05 -.582E-04
0.435E+02 -.112E+02 -.691E+02 -.454E+02 0.147E+02 0.731E+02 0.193E+01 -.345E+01 -.401E+01 0.615E-05 0.663E-05 -.767E-04
0.686E+02 0.342E+02 0.344E+02 -.725E+02 -.346E+02 -.383E+02 0.394E+01 0.397E+00 0.395E+01 0.138E-04 0.239E-04 -.641E-04
0.428E+01 0.345E-01 0.254E+00 -.428E+01 -.350E-01 -.254E+00 0.165E-02 0.726E-03 -.491E-05 -.175E-05 0.250E-06 -.369E-05
-.648E+02 0.909E+01 0.667E+02 0.678E+02 -.102E+02 -.712E+02 -.298E+01 0.106E+01 0.459E+01 0.238E-04 -.172E-05 -.657E-04
-.760E+02 -.312E+02 -.419E+02 0.796E+02 0.335E+02 0.458E+02 -.343E+01 -.228E+01 -.388E+01 0.297E-04 0.436E-04 -.451E-04
0.869E+02 -.122E+02 0.991E+01 -.925E+02 0.114E+02 -.106E+02 0.557E+01 0.709E+00 0.653E+00 0.135E-04 0.166E-04 -.568E-04
0.175E+02 -.610E+02 -.557E+02 -.167E+02 0.644E+02 0.601E+02 -.809E+00 -.336E+01 -.444E+01 0.182E-04 0.355E-04 -.651E-04
0.140E+02 -.511E+02 0.566E+02 -.119E+02 0.536E+02 -.611E+02 -.202E+01 -.257E+01 0.455E+01 0.256E-04 0.164E-04 -.475E-04
-.851E+02 0.223E+03 -.504E+02 0.115E+03 -.240E+03 0.491E+02 -.296E+02 0.174E+02 0.133E+01 0.102E-03 0.167E-03 -.530E-03
-.218E+03 0.234E+03 -.221E+02 0.230E+03 -.269E+03 0.311E+02 -.121E+02 0.353E+02 -.897E+01 0.773E-04 -.458E-04 -.548E-03
0.180E+03 0.186E+02 -.469E+02 -.192E+03 -.438E+02 0.588E+02 0.117E+02 0.254E+02 -.117E+02 0.129E-03 0.652E-04 -.615E-03
-----------------------------------------------------------------------------------------------
0.219E+02 -.607E+02 0.172E+02 0.853E-13 0.995E-13 0.853E-13 -.219E+02 0.607E+02 -.172E+02 0.872E-03 0.921E-03 -.365E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23730 9.65277 10.25495 0.178675 -0.224220 -0.021547
7.22415 11.36710 9.24879 -0.116405 0.133392 0.002791
7.16403 12.69178 9.74253 -0.104697 -0.235703 -0.036515
4.68541 7.69798 11.48084 0.108014 0.106756 -0.126164
8.41908 10.47721 9.50783 0.003934 0.013343 -0.045907
4.11965 11.54868 10.29336 0.036413 -0.020020 0.010642
6.75739 11.22197 8.26347 0.051346 0.044447 -0.077600
6.39458 13.38369 9.40897 0.011068 0.095706 -0.105679
7.78701 13.02422 10.57053 0.085565 -0.056281 0.131783
4.88816 6.70458 11.90318 -0.024618 -0.035957 0.011281
4.31411 8.36792 12.27082 -0.025011 -0.019078 0.012654
3.91229 7.61612 10.69998 -0.017860 -0.022777 0.042847
24.64035 9.98014 9.69873 0.000632 0.000906 -0.000521
9.00224 10.26394 8.59440 -0.030049 -0.065928 0.058558
9.07914 10.92639 10.26393 0.130901 0.068573 -0.006451
3.03699 11.40593 10.16451 -0.035308 -0.040459 -0.031110
4.28136 12.20318 11.16364 0.038805 0.041946 -0.014560
4.52093 12.04412 9.39521 0.011275 -0.066192 0.011643
5.91530 8.17410 10.93327 -0.072416 -0.069398 -0.007212
7.88112 9.24527 10.03404 -0.091811 0.179167 0.029504
4.70592 10.27391 10.52800 -0.138455 0.171777 0.161565
-----------------------------------------------------------------------------------
total drift: -0.020525 -0.014777 0.010254
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.1233680337 eV
energy without entropy= -111.1291659392 energy(sigma->0) = -111.12530067
d Force = 0.2021724E-02[ 0.200E-02, 0.204E-02] d Energy = 0.2020959E-02 0.766E-06
d Force =-0.9630443E-01[-0.860E-01,-0.107E+00] d Ewald =-0.9630466E-01 0.227E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.002021 1 .order -0.002022 -0.002042 -0.002001
(g-gl).g = 0.229E-01 g.g = 0.227E-01 gl.gl = 0.978E-02
g(Force) = 0.227E-01 g(Stress)= 0.000E+00 ortho = 0.110E-03
gamma = 2.34279
trial = 0.08893
opt step = 0.35572 (harmonic = 4.44191) maximal distance =0.01956499
next E = -111.172349 (d E = -0.05100)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.3178751E-02 (-0.2738207E+00)
number of electron 54.0000066 magnetization 2.0000002
augmentation part 2.4209776 magnetization 0.0482607
free energy = -0.111120182193E+03 energy without entropy= -0.111125980099E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 2) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.6806986E-02 (-0.6235297E-02)
number of electron 54.0000066 magnetization 2.0000002
augmentation part 2.4222845 magnetization 0.0482675
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8599
0.8599
free energy = -0.111126989179E+03 energy without entropy= -0.111132787085E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1203052E-02 (-0.1243996E-03)
number of electron 54.0000066 magnetization 2.0000002
augmentation part 2.4217973 magnetization 0.0482418
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2109
0.9065 1.5154
free energy = -0.111128192232E+03 energy without entropy= -0.111133990137E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.7615894E-03 (-0.5516542E-04)
number of electron 54.0000066 magnetization 2.0000002
augmentation part 2.4216253 magnetization 0.0482920
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2714
2.2322 0.9369 0.6451
free energy = -0.111127430642E+03 energy without entropy= -0.111133228548E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1092903E-02 (-0.1560585E-04)
number of electron 54.0000066 magnetization 2.0000002
augmentation part 2.4216848 magnetization 0.0482917
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2036
2.3155 0.9400 0.9400 0.6191
free energy = -0.111128523546E+03 energy without entropy= -0.111134321451E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 6) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.1492631E-03 (-0.1165277E-05)
number of electron 54.0000066 magnetization 2.0000002
augmentation part 2.4217500 magnetization 0.0482917
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2409
2.4181 1.2171 1.2171 0.7109 0.6413
free energy = -0.111128672809E+03 energy without entropy= -0.111134470714E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 7) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1684348E-03 (-0.5997749E-06)
number of electron 54.0000066 magnetization 2.0000002
augmentation part 2.4217587 magnetization 0.0482941
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2552
2.4904 1.4230 1.4230 0.8542 0.7295 0.6109
free energy = -0.111128841244E+03 energy without entropy= -0.111134639149E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 8) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1144718E-03 (-0.2920618E-06)
number of electron 54.0000066 magnetization 2.0000002
augmentation part 2.4217620 magnetization 0.0482994
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2573
2.5201 1.8567 1.0931 1.0931 0.9509 0.6190 0.6684
free energy = -0.111128955716E+03 energy without entropy= -0.111134753621E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 9) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.7753520E-04 (-0.1198015E-06)
number of electron 54.0000066 magnetization 2.0000002
augmentation part 2.4217645 magnetization 0.0483000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2732
2.5278 1.9043 1.3636 1.3636 0.9273 0.8235 0.6547 0.6207
free energy = -0.111129033251E+03 energy without entropy= -0.111134831156E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 10) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.5782504E-04 (-0.7851975E-07)
number of electron 54.0000066 magnetization 2.0000002
augmentation part 2.4217644 magnetization 0.0482998
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3024
2.5715 2.2912 1.4950 1.4950 0.9402 0.9402 0.7086 0.6672 0.6123
free energy = -0.111129091076E+03 energy without entropy= -0.111134888981E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 11) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3833635E-04 (-0.5391807E-07)
number of electron 54.0000066 magnetization 2.0000002
augmentation part 2.4217626 magnetization 0.0483007
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3620
2.8388 2.4268 1.6713 1.6713 1.0902 1.0902 0.8553 0.7198 0.6280 0.6280
free energy = -0.111129129412E+03 energy without entropy= -0.111134927318E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 12) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.3031422E-04 (-0.5490556E-07)
number of electron 54.0000066 magnetization 2.0000002
augmentation part 2.4217626 magnetization 0.0483022
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4333
3.6869 2.4890 1.8799 1.8799 1.0634 0.9507 0.9507 0.9066 0.6258 0.6299
0.7033
free energy = -0.111129159726E+03 energy without entropy= -0.111134957632E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 13) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1455029E-04 (-0.3354539E-07)
number of electron 54.0000066 magnetization 2.0000002
augmentation part 2.4217634 magnetization 0.0483021
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4761
4.6909 2.5387 1.7830 1.3883 1.3883 1.1444 1.1444 0.9674 0.7520 0.6676
0.6241 0.6246
free energy = -0.111129174277E+03 energy without entropy= -0.111134972182E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 14) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.2808455E-05 (-0.1399958E-07)
number of electron 54.0000066 magnetization 2.0000002
augmentation part 2.4217634 magnetization 0.0483021
free energy = -0.111129177085E+03 energy without entropy= -0.111134974991E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3818 2 -58.8995 3 -58.4859 4 -59.3602 5 -59.6911
6 -59.7829 7 -42.1321 8 -41.9778 9 -41.9691 10 -41.6828
11 -41.6477 12 -41.6730 13 -19.4239 14 -41.8712 15 -41.8867
16 -42.0811 17 -42.0574 18 -42.1129 19 -80.2891 20 -80.2448
21 -80.7598
E-fermi : -3.6449 XC(G=0): -0.2528 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6318 1.00000
2 -25.0926 1.00000
3 -24.6349 1.00000
4 -19.2083 1.00000
5 -17.1791 1.00000
6 -16.7734 1.00000
7 -16.2125 1.00000
8 -14.4058 1.00000
9 -12.9260 1.00000
10 -12.1788 1.00000
11 -11.7735 1.00000
12 -11.1734 1.00000
13 -11.1005 1.00000
14 -11.0580 1.00000
15 -10.5617 1.00000
16 -10.4989 1.00000
17 -10.0647 1.00000
18 -9.7475 1.00000
19 -9.0406 1.00000
20 -8.3948 1.00000
21 -7.7346 1.00000
22 -7.5409 1.00000
23 -7.3855 1.00000
24 -7.1383 1.00000
25 -6.9428 1.00000
26 -6.8064 1.00000
27 -6.3414 1.00000
28 -3.8132 1.00000
29 -1.6823 -0.00000
30 -1.3451 -0.00000
31 -0.5116 -0.00000
32 -0.1997 -0.00000
33 -0.0621 -0.00000
34 0.0055 -0.00000
35 0.0515 -0.00000
36 0.2131 -0.00000
37 0.2835 -0.00000
38 0.2974 -0.00000
39 0.3359 -0.00000
40 0.3576 -0.00000
41 0.3757 -0.00000
42 0.3981 -0.00000
43 0.4157 -0.00000
44 0.4600 -0.00000
45 0.5160 -0.00000
46 0.5573 -0.00000
47 0.5673 -0.00000
48 0.5807 -0.00000
49 0.6161 -0.00000
50 0.6375 -0.00000
51 0.6737 -0.00000
52 0.6807 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5625 1.00000
2 -25.0109 1.00000
3 -24.5992 1.00000
4 -19.0371 1.00000
5 -17.1430 1.00000
6 -16.7173 1.00000
7 -16.0388 1.00000
8 -14.1919 1.00000
9 -12.8722 1.00000
10 -12.1230 1.00000
11 -11.7200 1.00000
12 -11.1262 1.00000
13 -11.0476 1.00000
14 -10.9949 1.00000
15 -10.5567 1.00000
16 -10.4604 1.00000
17 -10.0164 1.00000
18 -9.6834 1.00000
19 -8.9365 1.00000
20 -8.2208 1.00000
21 -7.6501 1.00000
22 -7.2864 1.00000
23 -7.0321 1.00000
24 -6.9163 1.00000
25 -6.4667 1.00000
26 -6.3047 1.00000
27 -2.6901 -0.00000
28 -1.1362 -0.00000
29 -1.0947 -0.00000
30 -0.4397 -0.00000
31 -0.1540 -0.00000
32 -0.0167 -0.00000
33 0.0944 -0.00000
34 0.1227 -0.00000
35 0.2323 -0.00000
36 0.3179 -0.00000
37 0.3367 -0.00000
38 0.4111 -0.00000
39 0.4228 -0.00000
40 0.4700 -0.00000
41 0.5092 -0.00000
42 0.5134 -0.00000
43 0.5370 -0.00000
44 0.5464 -0.00000
45 0.5926 -0.00000
46 0.6208 -0.00000
47 0.6541 -0.00000
48 0.6648 -0.00000
49 0.6760 -0.00000
50 0.7242 -0.00000
51 0.7648 -0.00000
52 0.7765 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.701 27.495 0.005 -0.001 -0.002 0.009 -0.002 -0.003
27.495 38.376 0.007 -0.001 -0.002 0.013 -0.002 -0.004
0.005 0.007 4.359 0.002 0.002 8.133 0.004 0.004
-0.001 -0.001 0.002 4.366 0.002 0.004 8.145 0.004
-0.002 -0.002 0.002 0.002 4.357 0.004 0.004 8.129
0.009 0.013 8.133 0.004 0.004 15.185 0.008 0.007
-0.002 -0.002 0.004 8.145 0.004 0.008 15.206 0.007
-0.003 -0.004 0.004 0.004 8.129 0.007 0.007 15.177
pseudopotential strength for first ion, spin component: 2
19.662 27.440 -0.001 0.007 -0.003 -0.002 0.013 -0.005
27.440 38.301 -0.001 0.009 -0.004 -0.003 0.018 -0.007
-0.001 -0.001 4.342 0.003 -0.001 8.102 0.005 -0.002
0.007 0.009 0.003 4.344 0.000 0.005 8.105 0.000
-0.003 -0.004 -0.001 0.000 4.347 -0.002 0.000 8.110
-0.002 -0.003 8.102 0.005 -0.002 15.127 0.009 -0.003
0.013 0.018 0.005 8.105 0.000 0.009 15.133 0.001
-0.005 -0.007 -0.002 0.000 8.110 -0.003 0.001 15.142
total augmentation occupancy for first ion, spin component: 1
9.628 -5.033 -1.601 1.135 -0.625 0.593 -0.399 0.224
-5.033 2.984 1.060 -0.767 0.432 -0.350 0.234 -0.137
-1.601 1.060 4.647 -0.981 -0.780 -1.445 0.341 0.297
1.135 -0.767 -0.981 2.292 -0.993 0.341 -0.581 0.361
-0.625 0.432 -0.780 -0.993 6.088 0.298 0.360 -2.002
0.593 -0.350 -1.445 0.341 0.298 0.478 -0.125 -0.109
-0.399 0.234 0.341 -0.581 0.360 -0.125 0.164 -0.133
0.224 -0.137 0.297 0.361 -2.002 -0.109 -0.133 0.687
total augmentation occupancy for first ion, spin component: 2
0.466 -0.388 -0.048 0.029 -0.014 -0.016 0.020 -0.003
-0.388 0.396 0.116 -0.110 0.029 0.008 -0.009 0.001
-0.048 0.116 0.119 -0.064 0.012 -0.019 0.002 0.005
0.029 -0.110 -0.064 0.147 -0.013 0.003 -0.018 0.003
-0.014 0.029 0.012 -0.013 0.072 0.005 0.003 -0.032
-0.016 0.008 -0.019 0.003 0.005 0.007 -0.001 -0.003
0.020 -0.009 0.002 -0.018 0.003 -0.001 0.004 -0.002
-0.003 0.001 0.005 0.003 -0.032 -0.003 -0.002 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1355.25959 2623.97171 526.65519 47.28890 -669.25652 -555.79538
Hartree 1860.77001 3088.65123 1471.05293 78.72282 -528.99444 -450.86522
E(xc) -214.40930 -214.10246 -215.45250 -0.16101 -0.22843 -0.03599
Local -3775.47243 -6269.83182 -2580.87906 -125.61840 1192.42681 1004.67732
n-local -87.49081 -88.21545 -96.63102 0.52850 -4.17204 -3.65701
augment 13.47075 13.55791 15.73702 -0.25437 1.06370 0.90651
Kinetic 844.01538 841.73296 875.30089 -0.25349 9.00061 4.69562
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9126623 -3.2917702 -3.2723892 0.2529646 -0.1603072 -0.0741638
in kB -0.3888835 -0.4395000 -0.4369123 0.0337745 -0.0214034 -0.0099020
external PRESSURE = -0.4217652 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.514E+01 -.111E+02 0.323E+02 0.546E+01 0.947E+01 -.325E+02 -.140E+00 0.140E+01 0.198E+00 0.445E-04 -.588E-04 -.708E-04
-.122E+02 -.759E+02 0.111E+03 0.121E+02 0.757E+02 -.110E+03 -.283E-01 0.317E+00 -.621E+00 0.403E-04 0.337E-04 -.145E-03
-.413E+02 -.206E+03 -.803E+01 0.423E+02 0.207E+03 0.723E+01 -.116E+01 -.140E+01 0.773E+00 0.403E-04 0.118E-03 -.843E-04
0.152E+03 0.150E+03 -.986E+02 -.158E+03 -.153E+03 0.101E+03 0.575E+01 0.226E+01 -.271E+01 0.960E-04 0.260E-04 -.177E-03
-.217E+03 -.540E+02 0.702E+02 0.221E+03 0.586E+02 -.723E+02 -.347E+01 -.462E+01 0.211E+01 0.115E-03 -.109E-04 -.982E-04
0.161E+03 -.165E+03 0.139E+02 -.164E+03 0.171E+03 -.150E+02 0.278E+01 -.608E+01 0.115E+01 0.596E-04 0.853E-04 -.105E-03
0.200E+02 -.662E+01 0.852E+02 -.222E+02 0.599E+01 -.902E+02 0.233E+01 0.698E+00 0.491E+01 0.246E-05 0.919E-06 -.569E-04
0.313E+02 -.693E+02 0.211E+02 -.353E+02 0.731E+02 -.229E+02 0.406E+01 -.367E+01 0.169E+01 0.657E-05 0.314E-04 -.252E-04
-.421E+02 -.502E+02 -.480E+02 0.454E+02 0.520E+02 0.525E+02 -.327E+01 -.181E+01 -.430E+01 0.230E-04 0.338E-04 -.984E-05
0.570E+01 0.777E+02 -.373E+02 -.468E+01 -.829E+02 0.395E+02 -.107E+01 0.512E+01 -.219E+01 0.869E-05 0.344E-04 -.598E-04
0.434E+02 -.111E+02 -.691E+02 -.454E+02 0.145E+02 0.731E+02 0.192E+01 -.344E+01 -.401E+01 0.232E-04 -.276E-05 -.658E-04
0.686E+02 0.342E+02 0.344E+02 -.726E+02 -.346E+02 -.383E+02 0.394E+01 0.396E+00 0.394E+01 0.385E-04 0.552E-05 -.178E-04
0.428E+01 0.345E-01 0.255E+00 -.428E+01 -.350E-01 -.255E+00 0.163E-02 0.732E-03 -.166E-04 -.371E-05 -.423E-07 -.266E-05
-.646E+02 0.957E+01 0.668E+02 0.675E+02 -.107E+02 -.713E+02 -.296E+01 0.110E+01 0.460E+01 0.256E-04 0.520E-06 -.376E-04
-.761E+02 -.314E+02 -.416E+02 0.797E+02 0.338E+02 0.455E+02 -.344E+01 -.230E+01 -.388E+01 0.274E-04 0.439E-05 -.207E-04
0.869E+02 -.121E+02 0.102E+02 -.925E+02 0.114E+02 -.109E+02 0.556E+01 0.710E+00 0.667E+00 0.823E-05 0.150E-04 -.294E-04
0.177E+02 -.615E+02 -.553E+02 -.169E+02 0.649E+02 0.596E+02 -.792E+00 -.339E+01 -.441E+01 0.146E-04 0.121E-04 -.280E-04
0.139E+02 -.507E+02 0.569E+02 -.118E+02 0.531E+02 -.614E+02 -.204E+01 -.252E+01 0.455E+01 0.366E-05 0.117E-04 -.226E-04
-.851E+02 0.223E+03 -.494E+02 0.115E+03 -.240E+03 0.480E+02 -.297E+02 0.174E+02 0.130E+01 -.154E-04 -.109E-03 -.228E-03
-.219E+03 0.232E+03 -.252E+02 0.231E+03 -.267E+03 0.346E+02 -.122E+02 0.351E+02 -.943E+01 0.513E-04 0.233E-04 0.163E-03
0.180E+03 0.179E+02 -.515E+02 -.191E+03 -.430E+02 0.641E+02 0.117E+02 0.253E+02 -.124E+02 0.993E-04 0.111E-03 0.310E-03
-----------------------------------------------------------------------------------------------
0.222E+02 -.606E+02 0.180E+02 0.284E-13 -.149E-12 -.284E-13 -.223E+02 0.605E+02 -.180E+02 0.710E-03 0.366E-03 -.812E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23342 9.65085 10.25196 0.181262 -0.270887 -0.011935
7.22264 11.37054 9.24423 -0.067908 0.076698 -0.043830
7.16425 12.69168 9.74438 -0.131892 -0.237738 -0.031093
4.68582 7.69648 11.47914 0.087187 0.082644 -0.093645
8.41723 10.47752 9.50727 -0.056390 0.013492 -0.039631
4.12345 11.54936 10.29196 0.008966 0.024484 0.023364
6.75336 11.22422 8.25861 0.079473 0.069772 -0.029489
6.38925 13.38195 9.41894 0.027754 0.098419 -0.102662
7.78992 13.02257 10.57216 0.068761 -0.074175 0.108136
4.89022 6.70317 11.90234 -0.042582 -0.026979 0.001542
4.31563 8.36638 12.27023 -0.028578 -0.026834 0.002776
3.91187 7.61472 10.69853 -0.012881 -0.026692 0.053847
24.64047 9.98028 9.69856 0.000216 0.000947 -0.000598
8.99668 10.25717 8.59320 -0.025734 -0.067584 0.067279
9.07752 10.93063 10.25988 0.149689 0.079786 -0.008370
3.04064 11.40602 10.15992 -0.018660 -0.035318 -0.031276
4.28185 12.21184 11.15739 0.032153 0.043322 -0.028260
4.52948 12.03645 9.39087 0.000779 -0.071990 0.021412
5.91489 8.17172 10.93217 -0.066099 -0.041034 -0.034977
7.88024 9.24898 10.04658 -0.086967 0.248489 0.002411
4.70768 10.27845 10.54267 -0.098548 0.141177 0.175000
-----------------------------------------------------------------------------------
total drift: -0.011757 -0.015479 0.011840
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.1291770851 eV
energy without entropy= -111.1349749906 energy(sigma->0) = -111.13110972
d Force = 0.5806933E-02[ 0.561E-02, 0.600E-02] d Energy = 0.5809051E-02-0.212E-05
d Force =-0.1654956E+00[-0.729E-01,-0.258E+00] d Ewald =-0.1654938E+00-0.180E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.1962531E-01 (-0.1094111E+01)
number of electron 54.0000066 magnetization 2.0000002
augmentation part 2.4179115 magnetization 0.0480516
free energy = -0.111109548964E+03 energy without entropy= -0.111115346870E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 2) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2440735E-01 (-0.2561016E-01)
number of electron 54.0000066 magnetization 2.0000002
augmentation part 2.4214886 magnetization 0.0480719
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8535
0.8535
free energy = -0.111133956315E+03 energy without entropy= -0.111139754221E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.2249862E-02 (-0.4711543E-03)
number of electron 54.0000066 magnetization 2.0000002
augmentation part 2.4199080 magnetization 0.0480999
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1917
0.9158 1.4676
free energy = -0.111136206177E+03 energy without entropy= -0.111142004083E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.1480603E-02 (-0.2467102E-03)
number of electron 54.0000066 magnetization 2.0000002
augmentation part 2.4191394 magnetization 0.0481893
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2551
2.1753 0.9336 0.6563
free energy = -0.111134725574E+03 energy without entropy= -0.111140523479E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2598498E-02 (-0.6253319E-04)
number of electron 54.0000066 magnetization 2.0000002
augmentation part 2.4193871 magnetization 0.0481777
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2082
2.2955 0.9554 0.9554 0.6266
free energy = -0.111137324072E+03 energy without entropy= -0.111143121977E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 6) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.5481248E-03 (-0.7562181E-05)
number of electron 54.0000066 magnetization 2.0000002
augmentation part 2.4196600 magnetization 0.0481572
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1953
2.3875 1.1242 1.1242 0.6703 0.6703
free energy = -0.111137872196E+03 energy without entropy= -0.111143670102E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 7) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.3644816E-03 (-0.9454890E-06)
number of electron 54.0000066 magnetization 2.0000002
augmentation part 2.4196009 magnetization 0.0481684
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2496
2.4510 1.3968 1.3968 0.8336 0.8048 0.6144
free energy = -0.111138236678E+03 energy without entropy= -0.111144034584E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 8) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.4180847E-03 (-0.1450270E-05)
number of electron 54.0000066 magnetization 2.0000002
augmentation part 2.4195861 magnetization 0.0481869
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2220
2.5296 1.7976 1.1247 0.9081 0.9081 0.6430 0.6430
free energy = -0.111138654763E+03 energy without entropy= -0.111144452668E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 9) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1594708E-03 (-0.3619722E-06)
number of electron 54.0000066 magnetization 2.0000001
augmentation part 2.4196151 magnetization 0.0481868
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2023
2.5213 1.8286 1.0719 1.0719 1.0127 0.8073 0.6234 0.6815
free energy = -0.111138814234E+03 energy without entropy= -0.111144612139E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 10) ---------------------------------------
eigenvalue-minimisations : 172
total energy-change (2. order) :-0.1450116E-03 (-0.2304389E-06)
number of electron 54.0000066 magnetization 2.0000001
augmentation part 2.4196427 magnetization 0.0481855
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2341
2.5098 2.0883 1.3693 1.3693 0.8778 0.8778 0.6158 0.6992 0.6992
free energy = -0.111138959245E+03 energy without entropy= -0.111144757151E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 11) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1285814E-03 (-0.1668686E-06)
number of electron 54.0000066 magnetization 2.0000001
augmentation part 2.4196385 magnetization 0.0481874
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2808
2.6429 2.4038 1.4389 1.4389 1.0016 1.0016 0.8710 0.7492 0.6301 0.6301
free energy = -0.111139087826E+03 energy without entropy= -0.111144885732E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 12) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.8589808E-04 (-0.1450459E-06)
number of electron 54.0000066 magnetization 2.0000001
augmentation part 2.4196273 magnetization 0.0481902
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3497
3.3485 2.4955 1.5808 1.5808 0.9918 0.9918 0.9403 0.9403 0.7112 0.6328
0.6328
free energy = -0.111139173725E+03 energy without entropy= -0.111144971630E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 13) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.6514755E-04 (-0.1567367E-06)
number of electron 54.0000066 magnetization 2.0000001
augmentation part 2.4196195 magnetization 0.0481922
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4239
4.3942 2.5192 1.5830 1.5830 1.0353 1.0353 1.1015 1.1015 0.7731 0.6977
0.6316 0.6316
free energy = -0.111139238872E+03 energy without entropy= -0.111145036778E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 14) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2417781E-04 (-0.6970692E-07)
number of electron 54.0000066 magnetization 2.0000001
augmentation part 2.4196206 magnetization 0.0481921
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4465
4.9667 2.5064 1.6168 1.6168 1.1156 1.1156 1.3009 0.9264 0.9264 0.7806
0.6319 0.6319 0.6688
free energy = -0.111139263050E+03 energy without entropy= -0.111145060956E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 15) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.6815694E-05 (-0.3460235E-07)
number of electron 54.0000066 magnetization 2.0000001
augmentation part 2.4196206 magnetization 0.0481921
free energy = -0.111139269866E+03 energy without entropy= -0.111145067771E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3677 2 -58.9403 3 -58.5384 4 -59.3425 5 -59.7089
6 -59.7830 7 -42.1294 8 -41.9999 9 -41.9992 10 -41.6529
11 -41.6159 12 -41.6560 13 -19.0079 14 -41.8898 15 -41.9106
16 -42.0682 17 -42.0389 18 -42.1076 19 -80.2701 20 -80.2459
21 -80.7677
E-fermi : -3.6717 XC(G=0): -0.2527 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6387 1.00000
2 -25.0864 1.00000
3 -24.6321 1.00000
4 -19.2292 1.00000
5 -17.1601 1.00000
6 -16.7635 1.00000
7 -16.2112 1.00000
8 -14.4038 1.00000
9 -12.9214 1.00000
10 -12.1772 1.00000
11 -11.7703 1.00000
12 -11.1865 1.00000
13 -11.1058 1.00000
14 -11.0631 1.00000
15 -10.5616 1.00000
16 -10.4856 1.00000
17 -10.0526 1.00000
18 -9.7314 1.00000
19 -9.0986 1.00000
20 -8.3832 1.00000
21 -7.7212 1.00000
22 -7.5401 1.00000
23 -7.3964 1.00000
24 -7.1540 1.00000
25 -6.9196 1.00000
26 -6.8216 1.00000
27 -6.3312 1.00000
28 -3.8401 1.00000
29 -1.7558 -0.00000
30 -1.2525 -0.00000
31 -0.5108 -0.00000
32 -0.1976 -0.00000
33 -0.0629 -0.00000
34 -0.0028 -0.00000
35 0.0557 -0.00000
36 0.2139 -0.00000
37 0.2833 -0.00000
38 0.3012 -0.00000
39 0.3391 -0.00000
40 0.3590 -0.00000
41 0.3759 -0.00000
42 0.4017 -0.00000
43 0.4185 -0.00000
44 0.4546 -0.00000
45 0.5149 -0.00000
46 0.5582 -0.00000
47 0.5687 -0.00000
48 0.5767 -0.00000
49 0.6169 -0.00000
50 0.6359 -0.00000
51 0.6739 -0.00000
52 0.6792 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5666 1.00000
2 -25.0035 1.00000
3 -24.5937 1.00000
4 -19.0627 1.00000
5 -17.1235 1.00000
6 -16.7036 1.00000
7 -16.0496 1.00000
8 -14.1942 1.00000
9 -12.8660 1.00000
10 -12.1212 1.00000
11 -11.7181 1.00000
12 -11.1287 1.00000
13 -11.0478 1.00000
14 -11.0121 1.00000
15 -10.5544 1.00000
16 -10.4486 1.00000
17 -10.0042 1.00000
18 -9.6714 1.00000
19 -8.9930 1.00000
20 -8.2096 1.00000
21 -7.6322 1.00000
22 -7.2930 1.00000
23 -7.0413 1.00000
24 -6.8916 1.00000
25 -6.4843 1.00000
26 -6.3026 1.00000
27 -2.7258 -0.00000
28 -1.1336 -0.00000
29 -1.0647 -0.00000
30 -0.4426 -0.00000
31 -0.1522 -0.00000
32 -0.0179 -0.00000
33 0.0863 -0.00000
34 0.1220 -0.00000
35 0.2283 -0.00000
36 0.3180 -0.00000
37 0.3367 -0.00000
38 0.4099 -0.00000
39 0.4204 -0.00000
40 0.4669 -0.00000
41 0.5080 -0.00000
42 0.5148 -0.00000
43 0.5349 -0.00000
44 0.5465 -0.00000
45 0.5932 -0.00000
46 0.6154 -0.00000
47 0.6517 -0.00000
48 0.6644 -0.00000
49 0.6704 -0.00000
50 0.7222 -0.00000
51 0.7657 -0.00000
52 0.7749 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.700 27.494 0.006 -0.001 -0.001 0.011 -0.002 -0.003
27.494 38.374 0.008 -0.001 -0.002 0.015 -0.002 -0.004
0.006 0.008 4.359 0.002 0.002 8.134 0.004 0.004
-0.001 -0.001 0.002 4.366 0.002 0.004 8.145 0.004
-0.001 -0.002 0.002 0.002 4.357 0.004 0.004 8.129
0.011 0.015 8.134 0.004 0.004 15.185 0.008 0.007
-0.002 -0.002 0.004 8.145 0.004 0.008 15.207 0.006
-0.003 -0.004 0.004 0.004 8.129 0.007 0.006 15.177
pseudopotential strength for first ion, spin component: 2
19.660 27.437 0.000 0.008 -0.002 0.000 0.015 -0.004
27.437 38.296 0.000 0.011 -0.003 0.000 0.021 -0.006
0.000 0.000 4.342 0.003 -0.001 8.102 0.005 -0.001
0.008 0.011 0.003 4.343 0.000 0.005 8.104 0.000
-0.002 -0.003 -0.001 0.000 4.346 -0.001 0.000 8.110
0.000 0.000 8.102 0.005 -0.001 15.126 0.010 -0.003
0.015 0.021 0.005 8.104 0.000 0.010 15.130 0.000
-0.004 -0.006 -0.001 0.000 8.110 -0.003 0.000 15.140
total augmentation occupancy for first ion, spin component: 1
9.598 -5.016 -1.570 1.238 -0.577 0.584 -0.433 0.208
-5.016 2.975 1.035 -0.840 0.398 -0.343 0.254 -0.127
-1.570 1.035 4.629 -0.963 -0.791 -1.441 0.333 0.300
1.238 -0.840 -0.963 2.305 -0.989 0.333 -0.582 0.361
-0.577 0.398 -0.791 -0.989 6.060 0.301 0.360 -1.992
0.584 -0.343 -1.441 0.333 0.301 0.477 -0.122 -0.111
-0.433 0.254 0.333 -0.582 0.360 -0.122 0.165 -0.133
0.208 -0.127 0.300 0.361 -1.992 -0.111 -0.133 0.683
total augmentation occupancy for first ion, spin component: 2
0.475 -0.392 -0.047 0.032 -0.012 -0.015 0.022 -0.002
-0.392 0.399 0.112 -0.125 0.024 0.007 -0.009 0.001
-0.047 0.112 0.116 -0.071 0.008 -0.020 0.002 0.005
0.032 -0.125 -0.071 0.169 -0.012 0.003 -0.019 0.003
-0.012 0.024 0.008 -0.012 0.073 0.005 0.003 -0.033
-0.015 0.007 -0.020 0.003 0.005 0.007 -0.001 -0.003
0.022 -0.009 0.002 -0.019 0.003 -0.001 0.004 -0.002
-0.002 0.001 0.005 0.003 -0.033 -0.003 -0.002 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1350.09128 2622.34667 533.22439 48.17039 -671.97689 -554.16667
Hartree 1856.57721 3088.77521 1474.83727 80.05676 -530.69004 -449.69982
E(xc) -214.35517 -214.05757 -215.38984 -0.16167 -0.23192 -0.03565
Local -3766.06716 -6268.52366 -2591.21007 -127.91823 1196.44419 1001.69688
n-local -87.37079 -88.19373 -96.35313 0.47637 -4.26162 -3.60374
augment 13.46401 13.56975 15.70196 -0.23487 1.11645 0.90646
Kinetic 843.71469 841.65905 874.74218 0.00757 9.38750 4.60504
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0017863 -3.4801517 -3.5030774 0.3963215 -0.2123272 -0.2974929
in kB -0.4007828 -0.4646517 -0.4677126 0.0529148 -0.0283488 -0.0397197
external PRESSURE = -0.4443824 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.345E+01 -.988E+01 0.377E+02 0.367E+01 0.794E+01 -.381E+02 -.477E-01 0.157E+01 0.412E+00 0.137E-03 -.129E-03 -.980E-04
-.125E+02 -.747E+02 0.113E+03 0.125E+02 0.744E+02 -.113E+03 -.248E-02 0.264E+00 -.538E+00 0.867E-04 0.591E-05 -.155E-03
-.421E+02 -.207E+03 -.862E+01 0.431E+02 0.208E+03 0.777E+01 -.125E+01 -.146E+01 0.820E+00 0.933E-04 0.119E-03 -.136E-03
0.153E+03 0.151E+03 -.980E+02 -.159E+03 -.153E+03 0.101E+03 0.574E+01 0.223E+01 -.269E+01 0.160E-03 0.490E-04 -.234E-03
-.216E+03 -.525E+02 0.723E+02 0.219E+03 0.571E+02 -.745E+02 -.353E+01 -.453E+01 0.217E+01 0.110E-03 -.258E-04 -.923E-04
0.162E+03 -.165E+03 0.168E+02 -.164E+03 0.171E+03 -.180E+02 0.275E+01 -.603E+01 0.131E+01 0.703E-05 0.197E-03 -.137E-03
0.200E+02 -.641E+01 0.850E+02 -.222E+02 0.581E+01 -.898E+02 0.234E+01 0.715E+00 0.486E+01 0.901E-05 -.107E-06 -.744E-04
0.317E+02 -.693E+02 0.202E+02 -.357E+02 0.730E+02 -.219E+02 0.411E+01 -.364E+01 0.160E+01 0.964E-05 0.540E-04 -.411E-04
-.423E+02 -.501E+02 -.479E+02 0.457E+02 0.517E+02 0.523E+02 -.328E+01 -.178E+01 -.427E+01 0.422E-04 0.470E-04 -.128E-04
0.558E+01 0.777E+02 -.373E+02 -.457E+01 -.829E+02 0.395E+02 -.108E+01 0.510E+01 -.219E+01 0.127E-04 0.620E-04 -.910E-04
0.434E+02 -.109E+02 -.692E+02 -.453E+02 0.143E+02 0.732E+02 0.190E+01 -.343E+01 -.402E+01 0.428E-04 -.115E-04 -.103E-03
0.686E+02 0.341E+02 0.345E+02 -.726E+02 -.345E+02 -.384E+02 0.393E+01 0.394E+00 0.392E+01 0.653E-04 0.750E-05 -.165E-04
0.428E+01 0.345E-01 0.256E+00 -.428E+01 -.350E-01 -.256E+00 0.159E-02 0.744E-03 -.445E-04 -.693E-05 0.485E-06 -.386E-05
-.640E+02 0.105E+02 0.670E+02 0.669E+02 -.118E+02 -.715E+02 -.292E+01 0.117E+01 0.461E+01 0.353E-04 0.577E-06 -.493E-04
-.763E+02 -.318E+02 -.410E+02 0.799E+02 0.343E+02 0.448E+02 -.345E+01 -.235E+01 -.387E+01 0.342E-04 0.388E-05 -.293E-04
0.868E+02 -.120E+02 0.109E+02 -.924E+02 0.113E+02 -.116E+02 0.553E+01 0.713E+00 0.695E+00 0.127E-04 0.268E-04 -.378E-04
0.181E+02 -.623E+02 -.544E+02 -.173E+02 0.658E+02 0.586E+02 -.756E+00 -.345E+01 -.434E+01 0.130E-04 0.247E-04 -.350E-04
0.137E+02 -.497E+02 0.576E+02 -.116E+02 0.520E+02 -.621E+02 -.208E+01 -.243E+01 0.457E+01 0.250E-05 0.204E-04 -.356E-04
-.852E+02 0.224E+03 -.472E+02 0.115E+03 -.241E+03 0.459E+02 -.300E+02 0.173E+02 0.125E+01 0.116E-04 -.107E-03 -.245E-03
-.220E+03 0.228E+03 -.313E+02 0.233E+03 -.262E+03 0.416E+02 -.125E+02 0.348E+02 -.103E+02 0.879E-04 0.271E-04 0.125E-03
0.178E+03 0.163E+02 -.607E+02 -.190E+03 -.413E+02 0.746E+02 0.116E+02 0.250E+02 -.137E+02 0.130E-03 0.360E-04 0.254E-03
-----------------------------------------------------------------------------------------------
0.229E+02 -.602E+02 0.198E+02 -.114E-12 0.853E-13 0.426E-13 -.229E+02 0.602E+02 -.197E+02 0.110E-02 0.408E-03 -.125E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.22565 9.64701 10.24598 0.175709 -0.368287 0.022186
7.21961 11.37742 9.23511 0.031678 -0.016400 -0.126560
7.16469 12.69147 9.74806 -0.193374 -0.248492 -0.026351
4.68665 7.69348 11.47573 0.049290 0.033322 -0.028066
8.41354 10.47814 9.50616 -0.172591 0.008349 -0.026311
4.13106 11.55071 10.28916 -0.042425 0.108766 0.048382
6.74532 11.22873 8.24887 0.133317 0.117896 0.068686
6.37859 13.37849 9.43887 0.068299 0.098525 -0.095066
7.79575 13.01927 10.57544 0.035620 -0.110087 0.060869
4.89433 6.70035 11.90067 -0.078149 -0.009551 -0.017432
4.31867 8.36329 12.26906 -0.035721 -0.042285 -0.016451
3.91104 7.61193 10.69563 -0.002430 -0.034885 0.075930
24.64069 9.98058 9.69822 -0.000130 0.000709 -0.000479
8.98555 10.24363 8.59079 -0.019643 -0.069275 0.089684
9.07427 10.93911 10.25176 0.186986 0.099617 -0.013823
3.04796 11.40619 10.15074 0.016633 -0.027159 -0.030897
4.28283 12.22916 11.14489 0.019574 0.039974 -0.062188
4.54657 12.02113 9.38219 -0.021968 -0.087882 0.048750
5.91406 8.16696 10.92997 -0.051490 0.013549 -0.089845
7.87849 9.25642 10.07167 -0.088832 0.401292 -0.058462
4.71118 10.28753 10.57202 -0.010354 0.092304 0.177441
-----------------------------------------------------------------------------------
total drift: -0.004323 -0.010371 0.008965
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.1392698656 eV
energy without entropy= -111.1450677712 energy(sigma->0) = -111.14120250
d Force = 0.1009333E-01[ 0.897E-02, 0.112E-01] d Energy = 0.1009278E-01 0.549E-06
d Force = 0.2239783E+00[ 0.594E+00,-0.146E+00] d Ewald = 0.2241348E+00-0.156E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.9962687E-01 (-0.4359715E+01)
number of electron 54.0000112 magnetization 2.0000001
augmentation part 2.4093094 magnetization 0.0476067
free energy = -0.111039636182E+03 energy without entropy= -0.111045434088E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 2) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1006828E+00 (-0.1114992E+00)
number of electron 54.0000113 magnetization 2.0000001
augmentation part 2.4204819 magnetization 0.0475819
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8253
0.8253
free energy = -0.111140319006E+03 energy without entropy= -0.111146116912E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1771639E-02 (-0.2293650E-02)
number of electron 54.0000113 magnetization 2.0000001
augmentation part 2.4150665 magnetization 0.0478366
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1715
0.9269 1.4160
free energy = -0.111142090645E+03 energy without entropy= -0.111147888551E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.3404047E-02 (-0.1295027E-02)
number of electron 54.0000112 magnetization 2.0000001
augmentation part 2.4115630 magnetization 0.0481133
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2182
2.0691 0.9043 0.6811
free energy = -0.111138686598E+03 energy without entropy= -0.111144484503E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.6160784E-02 (-0.2959164E-03)
number of electron 54.0000112 magnetization 2.0000001
augmentation part 2.4126488 magnetization 0.0480034
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2170
2.2758 0.9798 0.9798 0.6328
free energy = -0.111144847382E+03 energy without entropy= -0.111150645287E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2137377E-02 (-0.5483658E-04)
number of electron 54.0000112 magnetization 2.0000001
augmentation part 2.4136014 magnetization 0.0479725
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1673
2.3691 1.0517 1.0517 0.7125 0.6513
free energy = -0.111146984759E+03 energy without entropy= -0.111152782664E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 7) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.8862198E-03 (-0.5787307E-05)
number of electron 54.0000112 magnetization 2.0000001
augmentation part 2.4133261 magnetization 0.0480311
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2253
2.4112 1.3185 1.3185 0.8452 0.8452 0.6133
free energy = -0.111147870978E+03 energy without entropy= -0.111153668884E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 8) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1175444E-02 (-0.5222729E-05)
number of electron 54.0000112 magnetization 2.0000001
augmentation part 2.4133017 magnetization 0.0480719
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2229
2.5277 1.7897 1.1154 0.9106 0.9106 0.6721 0.6340
free energy = -0.111149046423E+03 energy without entropy= -0.111154844328E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 9) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.6079509E-03 (-0.1704177E-05)
number of electron 54.0000112 magnetization 2.0000001
augmentation part 2.4134254 magnetization 0.0480669
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2097
2.5431 1.9121 0.9913 0.9913 0.9660 0.9660 0.6192 0.6886
free energy = -0.111149654373E+03 energy without entropy= -0.111155452279E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 10) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.3982351E-03 (-0.7401097E-06)
number of electron 54.0000112 magnetization 2.0000001
augmentation part 2.4134733 magnetization 0.0480665
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2400
2.5344 2.1625 1.2994 1.2994 0.8919 0.8919 0.7665 0.6155 0.6982
free energy = -0.111150052609E+03 energy without entropy= -0.111155850514E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 11) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.4003330E-03 (-0.6359230E-06)
number of electron 54.0000112 magnetization 2.0000001
augmentation part 2.4134767 magnetization 0.0480718
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3130
2.8465 2.5463 1.4577 1.4577 0.9450 0.9450 0.8269 0.8269 0.6293 0.6486
free energy = -0.111150452942E+03 energy without entropy= -0.111156250847E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 12) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.3142238E-03 (-0.8007547E-06)
number of electron 54.0000112 magnetization 2.0000001
augmentation part 2.4134507 magnetization 0.0480805
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3818
3.7856 2.5312 1.5416 1.5416 0.9589 0.9589 0.9474 0.9474 0.7090 0.6212
0.6569
free energy = -0.111150767165E+03 energy without entropy= -0.111156565071E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 13) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1253456E-03 (-0.4403394E-06)
number of electron 54.0000112 magnetization 2.0000001
augmentation part 2.4134265 magnetization 0.0480843
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4212
4.4098 2.5010 1.7199 1.7199 0.9601 0.9601 0.9963 0.9963 0.8365 0.6188
0.6828 0.6530
free energy = -0.111150892511E+03 energy without entropy= -0.111156690417E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 14) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.4618777E-04 (-0.1675866E-06)
number of electron 54.0000112 magnetization 2.0000001
augmentation part 2.4134324 magnetization 0.0480852
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4790
5.1630 2.4825 1.8667 1.5671 1.4291 1.0038 1.0038 1.0043 1.0043 0.7503
0.6965 0.6281 0.6281
free energy = -0.111150938699E+03 energy without entropy= -0.111156736605E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 15) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3117636E-04 (-0.1127684E-06)
number of electron 54.0000112 magnetization 2.0000001
augmentation part 2.4134444 magnetization 0.0480844
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5302
5.8370 2.5543 2.1883 1.6195 1.6195 0.9913 0.9913 1.0181 1.0181 0.9482
0.7240 0.6639 0.6230 0.6261
free energy = -0.111150969875E+03 energy without entropy= -0.111156767781E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 16) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1793080E-04 (-0.5438596E-07)
number of electron 54.0000112 magnetization 2.0000001
augmentation part 2.4134465 magnetization 0.0480834
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5740
6.5175 2.6233 2.3450 1.7612 1.7612 1.0335 1.0335 0.9850 0.9850 0.9643
0.9643 0.7352 0.6416 0.6416 0.6175
free energy = -0.111150987806E+03 energy without entropy= -0.111156785712E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 17) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1341258E-04 (-0.4272838E-07)
number of electron 54.0000112 magnetization 2.0000001
augmentation part 2.4134470 magnetization 0.0480830
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6125
7.0347 3.0989 2.5093 1.7533 1.3820 1.2125 1.2125 1.1437 1.1437 0.9579
0.9579 0.7633 0.7394 0.6370 0.6370 0.6171
free energy = -0.111151001219E+03 energy without entropy= -0.111156799124E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 18) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.7300316E-05 (-0.2031212E-07)
number of electron 54.0000112 magnetization 2.0000001
augmentation part 2.4134470 magnetization 0.0480830
free energy = -0.111151008519E+03 energy without entropy= -0.111156806425E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3359 2 -59.0382 3 -58.6629 4 -59.3034 5 -59.7506
6 -59.7826 7 -42.1450 8 -42.0493 9 -42.0733 10 -41.5895
11 -41.5484 12 -41.6178 13 -18.7780 14 -41.9264 15 -41.9617
16 -42.0394 17 -41.9920 18 -42.0921 19 -80.2272 20 -80.2414
21 -80.7654
E-fermi : -3.7520 XC(G=0): -0.2563 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6313 1.00000
2 -25.0543 1.00000
3 -24.6130 1.00000
4 -19.2817 1.00000
5 -17.1061 1.00000
6 -16.7443 1.00000
7 -16.2054 1.00000
8 -14.4043 1.00000
9 -12.9003 1.00000
10 -12.1681 1.00000
11 -11.7603 1.00000
12 -11.2199 1.00000
13 -11.0995 1.00000
14 -11.0537 1.00000
15 -10.5720 1.00000
16 -10.4378 1.00000
17 -10.0263 1.00000
18 -9.6949 1.00000
19 -9.2208 1.00000
20 -8.3631 1.00000
21 -7.6848 1.00000
22 -7.5381 1.00000
23 -7.4261 1.00000
24 -7.1827 1.00000
25 -6.8810 1.00000
26 -6.8297 1.00000
27 -6.3059 1.00000
28 -3.9203 1.00000
29 -1.8955 -0.00000
30 -1.0637 -0.00000
31 -0.5108 -0.00000
32 -0.1984 -0.00000
33 -0.0665 -0.00000
34 -0.0144 -0.00000
35 0.0562 -0.00000
36 0.2126 -0.00000
37 0.2779 -0.00000
38 0.3020 -0.00000
39 0.3336 -0.00000
40 0.3544 -0.00000
41 0.3720 -0.00000
42 0.4036 -0.00000
43 0.4174 -0.00000
44 0.4399 -0.00000
45 0.5113 -0.00000
46 0.5510 -0.00000
47 0.5662 -0.00000
48 0.5669 -0.00000
49 0.6156 -0.00000
50 0.6311 -0.00000
51 0.6693 -0.00000
52 0.6797 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5539 1.00000
2 -24.9698 1.00000
3 -24.5672 1.00000
4 -19.1259 1.00000
5 -17.0690 1.00000
6 -16.6758 1.00000
7 -16.0686 1.00000
8 -14.2063 1.00000
9 -12.8406 1.00000
10 -12.1115 1.00000
11 -11.7111 1.00000
12 -11.1332 1.00000
13 -11.0356 1.00000
14 -11.0315 1.00000
15 -10.5575 1.00000
16 -10.4050 1.00000
17 -9.9787 1.00000
18 -9.6431 1.00000
19 -9.1141 1.00000
20 -8.1898 1.00000
21 -7.5864 1.00000
22 -7.3142 1.00000
23 -7.0521 1.00000
24 -6.8274 1.00000
25 -6.5394 1.00000
26 -6.2811 1.00000
27 -2.8144 -0.00000
28 -1.2131 -0.00000
29 -0.9171 -0.00000
30 -0.4474 -0.00000
31 -0.1516 -0.00000
32 -0.0196 -0.00000
33 0.0747 -0.00000
34 0.1210 -0.00000
35 0.2281 -0.00000
36 0.3232 -0.00000
37 0.3283 -0.00000
38 0.4112 -0.00000
39 0.4213 -0.00000
40 0.4613 -0.00000
41 0.4955 -0.00000
42 0.5096 -0.00000
43 0.5290 -0.00000
44 0.5425 -0.00000
45 0.5867 -0.00000
46 0.6091 -0.00000
47 0.6505 -0.00000
48 0.6647 -0.00000
49 0.6701 -0.00000
50 0.7176 -0.00000
51 0.7622 -0.00000
52 0.7654 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.698 27.490 0.008 -0.001 -0.001 0.014 -0.002 -0.002
27.490 38.370 0.010 -0.002 -0.001 0.019 -0.003 -0.003
0.008 0.010 4.360 0.002 0.002 8.134 0.004 0.004
-0.001 -0.002 0.002 4.366 0.002 0.004 8.145 0.003
-0.001 -0.001 0.002 0.002 4.357 0.004 0.003 8.129
0.014 0.019 8.134 0.004 0.004 15.186 0.007 0.007
-0.002 -0.003 0.004 8.145 0.003 0.007 15.207 0.006
-0.002 -0.003 0.004 0.003 8.129 0.007 0.006 15.177
pseudopotential strength for first ion, spin component: 2
19.654 27.430 0.002 0.010 -0.001 0.004 0.019 -0.002
27.430 38.286 0.003 0.014 -0.001 0.006 0.027 -0.003
0.002 0.003 4.342 0.003 -0.001 8.101 0.005 -0.001
0.010 0.014 0.003 4.341 -0.000 0.005 8.100 -0.000
-0.001 -0.001 -0.001 -0.000 4.345 -0.001 -0.000 8.107
0.004 0.006 8.101 0.005 -0.001 15.124 0.010 -0.002
0.019 0.027 0.005 8.100 -0.000 0.010 15.123 -0.001
-0.002 -0.003 -0.001 -0.000 8.107 -0.002 -0.001 15.136
total augmentation occupancy for first ion, spin component: 1
9.489 -4.949 -1.513 1.434 -0.470 0.568 -0.499 0.171
-4.949 2.936 0.988 -0.976 0.322 -0.332 0.292 -0.104
-1.513 0.988 4.584 -0.925 -0.794 -1.430 0.318 0.300
1.434 -0.976 -0.925 2.336 -0.968 0.317 -0.586 0.355
-0.470 0.322 -0.794 -0.968 5.955 0.301 0.356 -1.952
0.568 -0.332 -1.430 0.317 0.301 0.474 -0.117 -0.111
-0.499 0.292 0.318 -0.586 0.356 -0.117 0.167 -0.131
0.171 -0.104 0.300 0.355 -1.952 -0.111 -0.131 0.668
total augmentation occupancy for first ion, spin component: 2
0.488 -0.395 -0.042 0.037 -0.009 -0.012 0.025 -0.000
-0.395 0.399 0.103 -0.156 0.013 0.006 -0.009 -0.000
-0.042 0.103 0.110 -0.081 0.002 -0.022 0.003 0.005
0.037 -0.156 -0.081 0.218 -0.008 0.004 -0.022 0.004
-0.009 0.013 0.002 -0.008 0.076 0.006 0.003 -0.035
-0.012 0.006 -0.022 0.004 0.006 0.008 -0.001 -0.003
0.025 -0.009 0.003 -0.022 0.003 -0.001 0.005 -0.002
-0.000 -0.000 0.005 0.004 -0.035 -0.003 -0.002 0.014
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1337.41581 2616.65279 548.93431 51.02353 -675.82924 -549.92582
Hartree 1846.76241 3087.31515 1483.53939 83.04056 -533.02068 -446.81110
E(xc) -214.20608 -213.93114 -215.21967 -0.16314 -0.23663 -0.03428
Local -3743.57871 -6261.90851 -2615.42978 -133.83638 1201.76295 994.19087
n-local -87.08368 -88.05861 -95.68163 0.39628 -4.44626 -3.50460
augment 13.44644 13.59306 15.61045 -0.19685 1.22032 0.90438
Kinetic 842.94827 841.41042 873.18999 0.53743 10.22701 4.46058
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3513940 -3.9827026 -4.1127891 0.8014180 -0.3225193 -0.7199694
in kB -0.4474606 -0.5317497 -0.5491181 0.1070012 -0.0430611 -0.0961266
external PRESSURE = -0.5094428 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.525E-01 -.748E+01 0.483E+02 -.317E-01 0.501E+01 -.489E+02 0.118E+00 0.190E+01 0.771E+00 0.272E-04 -.479E-04 -.187E-04
-.130E+02 -.723E+02 0.119E+03 0.132E+02 0.719E+02 -.118E+03 0.704E-01 0.180E+00 -.359E+00 -.194E-04 0.616E-05 0.164E-04
-.435E+02 -.207E+03 -.975E+01 0.446E+02 0.209E+03 0.883E+01 -.140E+01 -.155E+01 0.886E+00 -.423E-05 0.300E-05 -.214E-04
0.155E+03 0.152E+03 -.969E+02 -.161E+03 -.154E+03 0.996E+02 0.572E+01 0.217E+01 -.265E+01 -.422E-04 -.208E-04 -.269E-04
-.213E+03 -.493E+02 0.762E+02 0.217E+03 0.536E+02 -.784E+02 -.366E+01 -.432E+01 0.228E+01 -.209E-04 -.344E-04 0.253E-05
0.162E+03 -.165E+03 0.226E+02 -.165E+03 0.171E+03 -.241E+02 0.269E+01 -.590E+01 0.163E+01 -.436E-04 0.726E-04 -.300E-04
0.201E+02 -.601E+01 0.845E+02 -.223E+02 0.547E+01 -.890E+02 0.235E+01 0.747E+00 0.478E+01 0.484E-06 -.371E-06 -.412E-05
0.323E+02 -.692E+02 0.182E+02 -.363E+02 0.728E+02 -.197E+02 0.419E+01 -.355E+01 0.141E+01 0.491E-05 0.592E-05 -.430E-05
-.428E+02 -.497E+02 -.477E+02 0.461E+02 0.512E+02 0.518E+02 -.330E+01 -.174E+01 -.422E+01 -.233E-05 0.800E-05 -.118E-04
0.533E+01 0.777E+02 -.374E+02 -.435E+01 -.828E+02 0.395E+02 -.112E+01 0.505E+01 -.219E+01 -.298E-05 0.387E-05 -.205E-04
0.433E+02 -.104E+02 -.692E+02 -.452E+02 0.138E+02 0.732E+02 0.186E+01 -.341E+01 -.402E+01 -.805E-06 0.259E-06 -.158E-04
0.687E+02 0.339E+02 0.346E+02 -.726E+02 -.343E+02 -.384E+02 0.392E+01 0.390E+00 0.389E+01 -.314E-05 -.367E-05 -.118E-04
0.428E+01 0.345E-01 0.258E+00 -.428E+01 -.351E-01 -.258E+00 0.147E-02 0.765E-03 -.112E-03 -.444E-05 0.235E-06 -.134E-05
-.629E+02 0.124E+02 0.673E+02 0.657E+02 -.138E+02 -.718E+02 -.284E+01 0.131E+01 0.462E+01 0.865E-05 -.108E-04 -.132E-04
-.765E+02 -.326E+02 -.397E+02 0.803E+02 0.352E+02 0.435E+02 -.348E+01 -.244E+01 -.385E+01 0.390E-05 -.544E-05 -.865E-06
0.866E+02 -.118E+02 0.122E+02 -.920E+02 0.111E+02 -.129E+02 0.549E+01 0.718E+00 0.751E+00 0.163E-04 0.348E-05 -.207E-05
0.189E+02 -.638E+02 -.524E+02 -.182E+02 0.673E+02 0.565E+02 -.681E+00 -.356E+01 -.420E+01 -.411E-05 -.445E-05 -.165E-04
0.133E+02 -.476E+02 0.587E+02 -.113E+02 0.497E+02 -.631E+02 -.214E+01 -.223E+01 0.457E+01 -.105E-04 0.173E-06 0.665E-05
-.854E+02 0.224E+03 -.429E+02 0.116E+03 -.241E+03 0.416E+02 -.305E+02 0.171E+02 0.116E+01 0.375E-04 0.219E-05 0.271E-04
-.223E+03 0.220E+03 -.432E+02 0.236E+03 -.253E+03 0.552E+02 -.130E+02 0.340E+02 -.122E+02 -.254E-04 -.108E-03 -.130E-03
0.175E+03 0.129E+02 -.787E+02 -.186E+03 -.373E+02 0.953E+02 0.114E+02 0.244E+02 -.165E+02 -.487E-04 -.111E-04 -.202E-03
-----------------------------------------------------------------------------------------------
0.243E+02 -.593E+02 0.234E+02 0.000E+00 -.149E-12 0.711E-13 -.243E+02 0.593E+02 -.234E+02 -.134E-03 -.141E-03 -.479E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.21012 9.63932 10.23402 0.139149 -0.570568 0.133230
7.21356 11.39118 9.21687 0.260284 -0.156085 -0.256207
7.16558 12.69106 9.75543 -0.343772 -0.275504 -0.034806
4.68830 7.68747 11.46892 -0.029027 -0.063439 0.103770
8.40615 10.47939 9.50393 -0.389959 -0.015633 0.003076
4.14626 11.55343 10.28356 -0.117663 0.266755 0.098534
6.72922 11.23773 8.22940 0.230519 0.204330 0.268685
6.35728 13.37156 9.47874 0.177322 0.079555 -0.079298
7.80740 13.01266 10.58199 -0.032123 -0.181408 -0.036584
4.90256 6.69472 11.89734 -0.149544 0.024028 -0.055396
4.32475 8.35711 12.26671 -0.049904 -0.073283 -0.055494
3.90939 7.60635 10.68984 0.019090 -0.051817 0.119067
24.64115 9.98116 9.69754 -0.000474 -0.000063 -0.000953
8.96330 10.21655 8.58596 -0.018506 -0.065888 0.151246
9.06778 10.95606 10.23553 0.258322 0.128993 -0.032423
3.06260 11.40654 10.13236 0.092430 -0.017371 -0.027628
4.28478 12.26381 11.11989 -0.003257 0.006063 -0.155963
4.58077 11.99048 9.36481 -0.080009 -0.132662 0.133880
5.91239 8.15744 10.92558 -0.016193 0.118958 -0.203744
7.87498 9.27129 10.12184 -0.131994 0.743664 -0.186064
4.71818 10.30569 10.63072 0.185307 0.031375 0.113072
-----------------------------------------------------------------------------------
total drift: 0.002936 0.005268 0.017485
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.1510085189 eV
energy without entropy= -111.1568064246 energy(sigma->0) = -111.15294115
d Force = 0.1126732E-01[ 0.460E-02, 0.179E-01] d Energy = 0.1173865E-01-0.471E-03
d Force = 0.2655678E+01[ 0.412E+01, 0.119E+01] d Ewald = 0.2659200E+01-0.352E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1148717E-02 (-0.5306387E-01)
number of electron 54.0000098 magnetization 2.0000001
augmentation part 2.4127662 magnetization 0.0480322
free energy = -0.111152149935E+03 energy without entropy= -0.111157947841E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 2) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1680772E-02 (-0.1210815E-02)
number of electron 54.0000098 magnetization 2.0000001
augmentation part 2.4132070 magnetization 0.0480353
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8693
0.8693
free energy = -0.111153830707E+03 energy without entropy= -0.111159628613E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 3) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.3736507E-03 (-0.2478762E-04)
number of electron 54.0000098 magnetization 2.0000001
augmentation part 2.4130987 magnetization 0.0480184
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1552
0.9188 1.3917
free energy = -0.111154204358E+03 energy without entropy= -0.111160002264E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.3650821E-03 (-0.1024341E-04)
number of electron 54.0000098 magnetization 2.0000001
augmentation part 2.4130879 magnetization 0.0480377
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2549
2.1612 0.9605 0.6430
free energy = -0.111153839276E+03 energy without entropy= -0.111159637182E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.3859975E-03 (-0.3154150E-05)
number of electron 54.0000098 magnetization 2.0000001
augmentation part 2.4131118 magnetization 0.0480413
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1993
2.2828 0.9467 0.9467 0.6210
free energy = -0.111154225273E+03 energy without entropy= -0.111160023179E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 6) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.6485440E-04 (-0.2583284E-06)
number of electron 54.0000098 magnetization 2.0000001
augmentation part 2.4131221 magnetization 0.0480467
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2304
2.3984 1.2074 1.2074 0.6929 0.6458
free energy = -0.111154290128E+03 energy without entropy= -0.111160088034E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 7) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.7035861E-04 (-0.1727576E-06)
number of electron 54.0000098 magnetization 2.0000001
augmentation part 2.4131253 magnetization 0.0480506
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2314
2.4647 1.3950 1.3950 0.7961 0.7367 0.6009
free energy = -0.111154360486E+03 energy without entropy= -0.111160158392E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 8) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.4368317E-04 (-0.6365534E-07)
number of electron 54.0000098 magnetization 2.0000001
augmentation part 2.4131295 magnetization 0.0480520
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2436
2.4939 1.7772 1.0881 1.0370 1.0370 0.6170 0.6551
free energy = -0.111154404170E+03 energy without entropy= -0.111160202075E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 9) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.3842887E-04 (-0.3516763E-07)
number of electron 54.0000098 magnetization 2.0000001
augmentation part 2.4131300 magnetization 0.0480520
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2294
2.5349 1.7205 1.2153 1.2153 1.0515 0.8304 0.6551 0.6123
free energy = -0.111154442599E+03 energy without entropy= -0.111160240504E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 10) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1939994E-04 (-0.1694118E-07)
number of electron 54.0000098 magnetization 2.0000001
augmentation part 2.4131289 magnetization 0.0480525
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2894
2.5957 2.1441 1.4203 1.4203 1.0173 1.0173 0.7250 0.6556 0.6087
free energy = -0.111154461998E+03 energy without entropy= -0.111160259904E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 11) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2092475E-04 (-0.1717836E-07)
number of electron 54.0000098 magnetization 2.0000001
augmentation part 2.4131279 magnetization 0.0480529
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3161
2.7058 2.4971 1.5115 1.5115 1.0565 1.0565 0.8457 0.6204 0.6277 0.7286
free energy = -0.111154482923E+03 energy without entropy= -0.111160280829E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 12) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1096103E-04 (-0.9675619E-08)
number of electron 54.0000098 magnetization 2.0000001
augmentation part 2.4131290 magnetization 0.0480532
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3767
3.2120 2.4948 1.6818 1.6818 1.1162 1.1162 0.9524 0.9524 0.6841 0.6117
0.6402
free energy = -0.111154493884E+03 energy without entropy= -0.111160291790E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 13) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.7839794E-05 (-0.1200085E-07)
number of electron 54.0000098 magnetization 2.0000001
augmentation part 2.4131290 magnetization 0.0480532
free energy = -0.111154501724E+03 energy without entropy= -0.111160299630E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3302 2 -59.0460 3 -58.6750 4 -59.3016 5 -59.7551
6 -59.7801 7 -42.1507 8 -42.0549 9 -42.0766 10 -41.5872
11 -41.5450 12 -41.6162 13 -19.2524 14 -41.9273 15 -41.9598
16 -42.0372 17 -41.9896 18 -42.0902 19 -80.2263 20 -80.2440
21 -80.7592
E-fermi : -3.7583 XC(G=0): -0.2535 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6269 1.00000
2 -25.0543 1.00000
3 -24.6153 1.00000
4 -19.2870 1.00000
5 -17.0996 1.00000
6 -16.7450 1.00000
7 -16.2059 1.00000
8 -14.4050 1.00000
9 -12.8953 1.00000
10 -12.1683 1.00000
11 -11.7609 1.00000
12 -11.2239 1.00000
13 -11.0977 1.00000
14 -11.0505 1.00000
15 -10.5756 1.00000
16 -10.4341 1.00000
17 -10.0236 1.00000
18 -9.6962 1.00000
19 -9.2321 1.00000
20 -8.3603 1.00000
21 -7.6812 1.00000
22 -7.5379 1.00000
23 -7.4288 1.00000
24 -7.1855 1.00000
25 -6.8788 1.00000
26 -6.8284 1.00000
27 -6.3067 1.00000
28 -3.9266 1.00000
29 -1.9064 -0.00000
30 -1.0411 -0.00000
31 -0.5104 -0.00000
32 -0.1971 -0.00000
33 -0.0626 -0.00000
34 -0.0155 -0.00000
35 0.0555 -0.00000
36 0.2108 -0.00000
37 0.2823 -0.00000
38 0.2982 -0.00000
39 0.3385 -0.00000
40 0.3521 -0.00000
41 0.3743 -0.00000
42 0.4021 -0.00000
43 0.4160 -0.00000
44 0.4443 -0.00000
45 0.5138 -0.00000
46 0.5561 -0.00000
47 0.5658 -0.00000
48 0.5694 -0.00000
49 0.6148 -0.00000
50 0.6409 -0.00000
51 0.6722 -0.00000
52 0.6808 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5492 1.00000
2 -24.9689 1.00000
3 -24.5689 1.00000
4 -19.1331 1.00000
5 -17.0626 1.00000
6 -16.6765 1.00000
7 -16.0709 1.00000
8 -14.2085 1.00000
9 -12.8351 1.00000
10 -12.1116 1.00000
11 -11.7121 1.00000
12 -11.1340 1.00000
13 -11.0371 1.00000
14 -11.0276 1.00000
15 -10.5604 1.00000
16 -10.4018 1.00000
17 -9.9768 1.00000
18 -9.6447 1.00000
19 -9.1254 1.00000
20 -8.1867 1.00000
21 -7.5817 1.00000
22 -7.3161 1.00000
23 -7.0547 1.00000
24 -6.8203 1.00000
25 -6.5442 1.00000
26 -6.2815 1.00000
27 -2.8215 -0.00000
28 -1.2190 -0.00000
29 -0.8974 -0.00000
30 -0.4444 -0.00000
31 -0.1555 -0.00000
32 -0.0205 -0.00000
33 0.0856 -0.00000
34 0.1265 -0.00000
35 0.2344 -0.00000
36 0.3202 -0.00000
37 0.3294 -0.00000
38 0.4075 -0.00000
39 0.4186 -0.00000
40 0.4658 -0.00000
41 0.5036 -0.00000
42 0.5189 -0.00000
43 0.5362 -0.00000
44 0.5462 -0.00000
45 0.5942 -0.00000
46 0.6183 -0.00000
47 0.6528 -0.00000
48 0.6595 -0.00000
49 0.6850 -0.00000
50 0.7251 -0.00000
51 0.7616 -0.00000
52 0.7713 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.698 27.490 0.008 -0.001 -0.001 0.014 -0.002 -0.002
27.490 38.369 0.011 -0.002 -0.001 0.020 -0.003 -0.002
0.008 0.011 4.360 0.002 0.002 8.134 0.004 0.004
-0.001 -0.002 0.002 4.366 0.002 0.004 8.145 0.003
-0.001 -0.001 0.002 0.002 4.357 0.004 0.003 8.129
0.014 0.020 8.134 0.004 0.004 15.186 0.007 0.007
-0.002 -0.003 0.004 8.145 0.003 0.007 15.207 0.006
-0.002 -0.002 0.004 0.003 8.129 0.007 0.006 15.177
pseudopotential strength for first ion, spin component: 2
19.654 27.429 0.003 0.010 -0.001 0.005 0.020 -0.002
27.429 38.285 0.004 0.015 -0.001 0.006 0.027 -0.002
0.003 0.004 4.342 0.003 -0.001 8.101 0.005 -0.001
0.010 0.015 0.003 4.341 -0.000 0.005 8.099 -0.000
-0.001 -0.001 -0.001 -0.000 4.345 -0.001 -0.000 8.107
0.005 0.006 8.101 0.005 -0.001 15.124 0.010 -0.002
0.020 0.027 0.005 8.099 -0.000 0.010 15.122 -0.001
-0.002 -0.002 -0.001 -0.000 8.107 -0.002 -0.001 15.136
total augmentation occupancy for first ion, spin component: 1
9.489 -4.948 -1.518 1.458 -0.451 0.570 -0.507 0.164
-4.948 2.936 0.990 -0.992 0.309 -0.333 0.297 -0.100
-1.518 0.990 4.587 -0.924 -0.789 -1.432 0.317 0.298
1.458 -0.992 -0.924 2.342 -0.966 0.317 -0.587 0.355
-0.451 0.309 -0.789 -0.966 5.945 0.299 0.355 -1.949
0.570 -0.333 -1.432 0.317 0.299 0.474 -0.117 -0.110
-0.507 0.297 0.317 -0.587 0.355 -0.117 0.168 -0.131
0.164 -0.100 0.298 0.355 -1.949 -0.110 -0.131 0.667
total augmentation occupancy for first ion, spin component: 2
0.490 -0.395 -0.042 0.037 -0.009 -0.012 0.025 0.000
-0.395 0.399 0.102 -0.159 0.012 0.005 -0.009 -0.000
-0.042 0.102 0.110 -0.082 0.001 -0.022 0.003 0.005
0.037 -0.159 -0.082 0.223 -0.007 0.004 -0.023 0.004
-0.009 0.012 0.001 -0.007 0.076 0.006 0.003 -0.035
-0.012 0.005 -0.022 0.004 0.006 0.008 -0.001 -0.003
0.025 -0.009 0.003 -0.023 0.003 -0.001 0.005 -0.002
0.000 -0.000 0.005 0.004 -0.035 -0.003 -0.002 0.014
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1335.93783 2616.17779 551.01378 51.57297 -676.30893 -549.61636
Hartree 1845.70881 3087.23107 1484.79377 83.44660 -533.21571 -446.58582
E(xc) -214.19823 -213.92591 -215.20901 -0.16351 -0.23675 -0.03415
Local -3741.05427 -6261.39337 -2618.73892 -134.78336 1202.31137 993.59889
n-local -87.05372 -88.04955 -95.61632 0.39839 -4.47335 -3.49886
augment 13.44659 13.59859 15.60400 -0.19423 1.23204 0.90502
Kinetic 842.90134 841.43869 873.05771 0.58031 10.32544 4.46929
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3674990 -3.9785394 -4.1508486 0.8571801 -0.3658847 -0.7619886
in kB -0.4496109 -0.5311938 -0.5541996 0.1144462 -0.0488510 -0.1017367
external PRESSURE = -0.5116681 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.541E+00 -.727E+01 0.494E+02 -.544E+00 0.473E+01 -.501E+02 0.113E+00 0.198E+01 0.794E+00 0.479E-04 0.481E-04 -.114E-03
-.131E+02 -.721E+02 0.119E+03 0.133E+02 0.718E+02 -.119E+03 0.762E-01 0.185E+00 -.327E+00 0.109E-03 0.200E-04 -.810E-04
-.436E+02 -.208E+03 -.992E+01 0.446E+02 0.209E+03 0.900E+01 -.141E+01 -.155E+01 0.893E+00 0.884E-04 0.104E-03 -.850E-04
0.155E+03 0.152E+03 -.968E+02 -.161E+03 -.154E+03 0.995E+02 0.572E+01 0.217E+01 -.266E+01 0.137E-04 -.347E-04 -.935E-04
-.213E+03 -.490E+02 0.766E+02 0.216E+03 0.533E+02 -.789E+02 -.366E+01 -.430E+01 0.230E+01 0.108E-03 0.585E-04 -.121E-03
0.162E+03 -.164E+03 0.231E+02 -.165E+03 0.171E+03 -.247E+02 0.269E+01 -.589E+01 0.166E+01 0.652E-04 0.238E-04 -.867E-04
0.202E+02 -.599E+01 0.844E+02 -.223E+02 0.545E+01 -.890E+02 0.235E+01 0.749E+00 0.478E+01 0.206E-04 0.542E-05 -.245E-04
0.324E+02 -.692E+02 0.180E+02 -.364E+02 0.728E+02 -.195E+02 0.419E+01 -.355E+01 0.140E+01 0.228E-04 0.270E-04 -.193E-04
-.429E+02 -.496E+02 -.476E+02 0.461E+02 0.512E+02 0.518E+02 -.330E+01 -.173E+01 -.421E+01 0.210E-04 0.276E-04 -.277E-04
0.530E+01 0.777E+02 -.374E+02 -.433E+01 -.828E+02 0.395E+02 -.113E+01 0.505E+01 -.219E+01 0.787E-05 -.188E-04 -.224E-04
0.433E+02 -.104E+02 -.693E+02 -.452E+02 0.137E+02 0.732E+02 0.185E+01 -.341E+01 -.402E+01 0.445E-05 -.624E-05 -.309E-04
0.687E+02 0.338E+02 0.347E+02 -.726E+02 -.343E+02 -.384E+02 0.392E+01 0.389E+00 0.389E+01 0.710E-05 -.728E-05 -.214E-04
0.428E+01 0.345E-01 0.259E+00 -.428E+01 -.351E-01 -.259E+00 0.146E-02 0.764E-03 -.120E-03 -.375E-05 -.215E-07 -.128E-05
-.628E+02 0.126E+02 0.673E+02 0.656E+02 -.140E+02 -.718E+02 -.283E+01 0.132E+01 0.461E+01 0.163E-04 0.720E-05 -.144E-04
-.766E+02 -.327E+02 -.395E+02 0.803E+02 0.353E+02 0.433E+02 -.348E+01 -.245E+01 -.384E+01 0.138E-04 0.594E-05 -.410E-04
0.866E+02 -.118E+02 0.123E+02 -.920E+02 0.110E+02 -.131E+02 0.549E+01 0.721E+00 0.759E+00 0.158E-04 0.883E-05 -.213E-04
0.190E+02 -.639E+02 -.522E+02 -.183E+02 0.675E+02 0.563E+02 -.675E+00 -.357E+01 -.419E+01 0.146E-04 0.118E-04 -.329E-04
0.133E+02 -.474E+02 0.588E+02 -.112E+02 0.495E+02 -.633E+02 -.215E+01 -.221E+01 0.457E+01 0.164E-04 0.108E-04 -.188E-04
-.854E+02 0.225E+03 -.425E+02 0.116E+03 -.242E+03 0.411E+02 -.306E+02 0.171E+02 0.114E+01 0.835E-04 -.134E-04 -.172E-03
-.223E+03 0.219E+03 -.446E+02 0.236E+03 -.252E+03 0.568E+02 -.130E+02 0.339E+02 -.124E+02 0.171E-03 0.956E-04 -.226E-03
0.174E+03 0.124E+02 -.806E+02 -.185E+03 -.366E+02 0.975E+02 0.114E+02 0.243E+02 -.168E+02 0.868E-04 0.476E-04 -.164E-03
-----------------------------------------------------------------------------------------------
0.244E+02 -.592E+02 0.238E+02 0.000E+00 -.213E-13 0.142E-13 -.244E+02 0.593E+02 -.238E+02 0.931E-03 0.421E-03 -.142E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.20865 9.63770 10.23293 0.109857 -0.561614 0.134406
7.21328 11.39243 9.21456 0.278862 -0.142377 -0.251060
7.16520 12.69063 9.75617 -0.344653 -0.281621 -0.026885
4.68844 7.68674 11.46834 -0.033345 -0.069817 0.107680
8.40482 10.47950 9.50369 -0.375401 -0.001710 0.008602
4.14772 11.55409 10.28310 -0.111658 0.257699 0.099519
6.72782 11.23898 8.22770 0.232025 0.206711 0.272745
6.35525 13.37093 9.48289 0.184581 0.077396 -0.080474
7.80860 13.01170 10.58264 -0.045159 -0.191741 -0.052947
4.90323 6.69415 11.89690 -0.153469 0.022631 -0.056575
4.32534 8.35634 12.26638 -0.050980 -0.073619 -0.056423
3.90924 7.60568 10.68939 0.020628 -0.053330 0.122385
24.64120 9.98122 9.69747 -0.000394 -0.000095 -0.000857
8.96089 10.21356 8.58566 -0.021213 -0.064743 0.159200
9.06744 10.95806 10.23375 0.253446 0.125700 -0.045442
3.06429 11.40655 10.13036 0.095052 -0.017203 -0.026223
4.28498 12.26752 11.11700 -0.004499 0.009146 -0.157596
4.58431 11.98702 9.36314 -0.085144 -0.133990 0.140531
5.91219 8.15659 10.92482 -0.018859 0.106192 -0.202009
7.87442 9.27391 10.12694 -0.136127 0.751660 -0.189213
4.71919 10.30768 10.63715 0.206450 0.034726 0.100637
-----------------------------------------------------------------------------------
total drift: 0.001321 0.005883 0.015253
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.1545017240 eV
energy without entropy= -111.1602996298 energy(sigma->0) = -111.15643436
d Force = 0.3501572E-02[ 0.348E-02, 0.352E-02] d Energy = 0.3493205E-02 0.837E-05
d Force =-0.1265075E+00[-0.109E+00,-0.144E+00] d Ewald =-0.1265033E+00-0.418E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.003493 1 .order -0.003502 -0.003524 -0.003479
(g-gl).g = 0.896E-01 g.g = 0.105E+00 gl.gl = 0.227E-01
g(Force) = 0.105E+00 g(Stress)= 0.000E+00 ortho = 0.431E-02
gamma = 3.94804
trial = 0.02889
opt step = 0.11554 (harmonic = 2.27412) maximal distance =0.02571989
next E = -111.289727 (d E = -0.13872)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.4105696E-02 (-0.4773084E+00)
number of electron 54.0000055 magnetization 2.0000001
augmentation part 2.4108437 magnetization 0.0478957
free energy = -0.111150388188E+03 energy without entropy= -0.111156186094E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 2) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1104864E-01 (-0.1101318E-01)
number of electron 54.0000055 magnetization 2.0000000
augmentation part 2.4127183 magnetization 0.0478837
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8658
0.8658
free energy = -0.111161436824E+03 energy without entropy= -0.111167234729E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 3) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.1246670E-02 (-0.2299361E-03)
number of electron 54.0000055 magnetization 2.0000000
augmentation part 2.4120256 magnetization 0.0478618
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1597
0.9188 1.4005
free energy = -0.111162683494E+03 energy without entropy= -0.111168481399E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.1049391E-02 (-0.9488872E-04)
number of electron 54.0000055 magnetization 2.0000000
augmentation part 2.4117669 magnetization 0.0479441
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2509
2.1466 0.9543 0.6520
free energy = -0.111161634103E+03 energy without entropy= -0.111167432009E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1533232E-02 (-0.2806811E-04)
number of electron 54.0000055 magnetization 2.0000000
augmentation part 2.4118902 magnetization 0.0479465
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2007
2.2833 0.9482 0.9482 0.6232
free energy = -0.111163167335E+03 energy without entropy= -0.111168965241E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 6) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3577422E-03 (-0.2283335E-05)
number of electron 54.0000055 magnetization 2.0000000
augmentation part 2.4119901 magnetization 0.0479555
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2205
2.3945 1.1809 1.1809 0.7052 0.6409
free energy = -0.111163525077E+03 energy without entropy= -0.111169322983E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 7) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.3333525E-03 (-0.8942636E-06)
number of electron 54.0000055 magnetization 2.0000000
augmentation part 2.4119803 magnetization 0.0479656
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2286
2.4503 1.3874 1.3874 0.7725 0.7725 0.6016
free energy = -0.111163858429E+03 energy without entropy= -0.111169656335E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 8) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2220294E-03 (-0.4573036E-06)
number of electron 54.0000055 magnetization 2.0000000
augmentation part 2.4119942 magnetization 0.0479709
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2466
2.4990 1.8295 1.0356 1.0356 1.0522 0.6168 0.6572
free energy = -0.111164080459E+03 energy without entropy= -0.111169878365E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 9) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1757392E-03 (-0.2320852E-06)
number of electron 54.0000055 magnetization 2.0000000
augmentation part 2.4120037 magnetization 0.0479714
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2242
2.5242 1.7351 1.1915 1.1915 1.0182 0.8549 0.6149 0.6633
free energy = -0.111164256198E+03 energy without entropy= -0.111170054104E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 10) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.9768882E-04 (-0.1109121E-06)
number of electron 54.0000055 magnetization 2.0000000
augmentation part 2.4120000 magnetization 0.0479722
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2949
2.5800 2.2056 1.4436 1.4436 1.0003 1.0003 0.6852 0.6852 0.6100
free energy = -0.111164353887E+03 energy without entropy= -0.111170151793E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 11) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1025031E-03 (-0.1241005E-06)
number of electron 54.0000055 magnetization 2.0000000
augmentation part 2.4119935 magnetization 0.0479732
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3034
2.7114 2.4733 1.5057 1.5057 1.0159 1.0159 0.8136 0.7384 0.6219 0.6323
free energy = -0.111164456390E+03 energy without entropy= -0.111170254296E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 12) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3657496E-04 (-0.5340456E-07)
number of electron 54.0000055 magnetization 2.0000000
augmentation part 2.4119972 magnetization 0.0479738
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3689
3.1267 2.4699 1.7845 1.7845 1.0471 1.0471 0.9310 0.9310 0.6810 0.6148
0.6407
free energy = -0.111164492965E+03 energy without entropy= -0.111170290871E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 13) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.4655915E-04 (-0.8622110E-07)
number of electron 54.0000055 magnetization 2.0000000
augmentation part 2.4120031 magnetization 0.0479745
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4765
4.7156 2.5428 1.8285 1.4438 1.4438 1.0149 1.0149 1.0241 0.7731 0.6701
0.6162 0.6303
free energy = -0.111164539524E+03 energy without entropy= -0.111170337430E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 14) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2014790E-04 (-0.3976446E-07)
number of electron 54.0000055 magnetization 2.0000000
augmentation part 2.4120011 magnetization 0.0479746
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4702
5.1967 2.5593 1.8431 1.3968 1.3968 1.0381 1.0381 1.0028 1.0028 0.7497
0.6501 0.6108 0.6274
free energy = -0.111164559672E+03 energy without entropy= -0.111170357578E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 15) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2114422E-05 (-0.1400018E-07)
number of electron 54.0000055 magnetization 2.0000000
augmentation part 2.4120011 magnetization 0.0479746
free energy = -0.111164561786E+03 energy without entropy= -0.111170359692E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3129 2 -59.0706 3 -58.7124 4 -59.2958 5 -59.7690
6 -59.7725 7 -42.1693 8 -42.0719 9 -42.0875 10 -41.5799
11 -41.5343 12 -41.6108 13 -18.8493 14 -41.9300 15 -41.9545
16 -42.0302 17 -41.9815 18 -42.0838 19 -80.2234 20 -80.2511
21 -80.7393
E-fermi : -3.7793 XC(G=0): -0.2519 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6123 1.00000
2 -25.0520 1.00000
3 -24.6214 1.00000
4 -19.3037 1.00000
5 -17.0791 1.00000
6 -16.7468 1.00000
7 -16.2072 1.00000
8 -14.4075 1.00000
9 -12.8793 1.00000
10 -12.1683 1.00000
11 -11.7625 1.00000
12 -11.2365 1.00000
13 -11.0904 1.00000
14 -11.0391 1.00000
15 -10.5861 1.00000
16 -10.4223 1.00000
17 -10.0153 1.00000
18 -9.6995 1.00000
19 -9.2661 1.00000
20 -8.3522 1.00000
21 -7.6696 1.00000
22 -7.5372 1.00000
23 -7.4375 1.00000
24 -7.1934 1.00000
25 -6.8764 1.00000
26 -6.8191 1.00000
27 -6.3091 1.00000
28 -3.9477 1.00000
29 -1.9383 -0.00000
30 -0.9748 -0.00000
31 -0.5061 -0.00000
32 -0.1956 -0.00000
33 -0.0662 -0.00000
34 -0.0151 -0.00000
35 0.0611 -0.00000
36 0.2130 -0.00000
37 0.2840 -0.00000
38 0.3032 -0.00000
39 0.3431 -0.00000
40 0.3528 -0.00000
41 0.3760 -0.00000
42 0.4058 -0.00000
43 0.4208 -0.00000
44 0.4420 -0.00000
45 0.5151 -0.00000
46 0.5550 -0.00000
47 0.5681 -0.00000
48 0.5716 -0.00000
49 0.6172 -0.00000
50 0.6385 -0.00000
51 0.6729 -0.00000
52 0.6812 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5339 1.00000
2 -24.9635 1.00000
3 -24.5732 1.00000
4 -19.1551 1.00000
5 -17.0420 1.00000
6 -16.6781 1.00000
7 -16.0778 1.00000
8 -14.2156 1.00000
9 -12.8178 1.00000
10 -12.1114 1.00000
11 -11.7146 1.00000
12 -11.1382 1.00000
13 -11.0388 1.00000
14 -11.0143 1.00000
15 -10.5688 1.00000
16 -10.3911 1.00000
17 -9.9706 1.00000
18 -9.6492 1.00000
19 -9.1599 1.00000
20 -8.1777 1.00000
21 -7.5668 1.00000
22 -7.3224 1.00000
23 -7.0612 1.00000
24 -6.7983 1.00000
25 -6.5595 1.00000
26 -6.2824 1.00000
27 -2.8438 -0.00000
28 -1.2373 -0.00000
29 -0.8406 -0.00000
30 -0.4452 -0.00000
31 -0.1532 -0.00000
32 -0.0205 -0.00000
33 0.0806 -0.00000
34 0.1279 -0.00000
35 0.2283 -0.00000
36 0.3198 -0.00000
37 0.3332 -0.00000
38 0.4106 -0.00000
39 0.4182 -0.00000
40 0.4611 -0.00000
41 0.5056 -0.00000
42 0.5210 -0.00000
43 0.5350 -0.00000
44 0.5499 -0.00000
45 0.5933 -0.00000
46 0.6140 -0.00000
47 0.6510 -0.00000
48 0.6638 -0.00000
49 0.6740 -0.00000
50 0.7253 -0.00000
51 0.7643 -0.00000
52 0.7718 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.697 27.488 0.008 -0.001 -0.001 0.015 -0.002 -0.001
27.488 38.367 0.011 -0.002 -0.001 0.021 -0.003 -0.001
0.008 0.011 4.360 0.002 0.002 8.135 0.003 0.004
-0.001 -0.002 0.002 4.366 0.002 0.003 8.146 0.003
-0.001 -0.001 0.002 0.002 4.357 0.004 0.003 8.129
0.015 0.021 8.135 0.003 0.004 15.187 0.006 0.007
-0.002 -0.003 0.003 8.146 0.003 0.006 15.207 0.006
-0.001 -0.001 0.004 0.003 8.129 0.007 0.006 15.177
pseudopotential strength for first ion, spin component: 2
19.651 27.426 0.003 0.011 -0.000 0.006 0.021 -0.000
27.426 38.280 0.004 0.015 -0.000 0.008 0.029 -0.001
0.003 0.004 4.341 0.003 -0.001 8.100 0.005 -0.001
0.011 0.015 0.003 4.340 -0.000 0.005 8.098 -0.001
-0.000 -0.000 -0.001 -0.000 4.345 -0.001 -0.001 8.106
0.006 0.008 8.100 0.005 -0.001 15.124 0.010 -0.002
0.021 0.029 0.005 8.098 -0.001 0.010 15.120 -0.001
-0.000 -0.001 -0.001 -0.001 8.106 -0.002 -0.001 15.135
total augmentation occupancy for first ion, spin component: 1
9.483 -4.944 -1.534 1.526 -0.392 0.578 -0.531 0.143
-4.944 2.933 0.996 -1.039 0.269 -0.338 0.311 -0.087
-1.534 0.996 4.597 -0.922 -0.774 -1.437 0.317 0.292
1.526 -1.039 -0.922 2.363 -0.957 0.316 -0.592 0.352
-0.392 0.269 -0.774 -0.957 5.912 0.293 0.353 -1.936
0.578 -0.338 -1.437 0.316 0.293 0.477 -0.117 -0.108
-0.531 0.311 0.317 -0.592 0.353 -0.117 0.170 -0.130
0.143 -0.087 0.292 0.352 -1.936 -0.108 -0.130 0.662
total augmentation occupancy for first ion, spin component: 2
0.495 -0.397 -0.041 0.038 -0.007 -0.011 0.026 0.000
-0.397 0.399 0.099 -0.169 0.008 0.005 -0.008 -0.000
-0.041 0.099 0.109 -0.085 -0.001 -0.023 0.003 0.005
0.038 -0.169 -0.085 0.241 -0.004 0.004 -0.024 0.004
-0.007 0.008 -0.001 -0.004 0.078 0.006 0.003 -0.036
-0.011 0.005 -0.023 0.004 0.006 0.008 -0.001 -0.003
0.026 -0.008 0.003 -0.024 0.003 -0.001 0.005 -0.002
0.000 -0.000 0.005 0.004 -0.036 -0.003 -0.002 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1331.28209 2614.53037 557.48127 53.32057 -677.58411 -548.59443
Hartree 1842.40980 3086.82405 1488.65281 84.69362 -533.69487 -445.86260
E(xc) -214.17093 -213.90684 -215.17289 -0.16470 -0.23674 -0.03380
Local -3733.13150 -6259.48832 -2628.97237 -137.74724 1203.68546 991.68477
n-local -86.99628 -88.02529 -95.40994 0.40400 -4.54732 -3.47153
augment 13.44676 13.61590 15.58086 -0.18657 1.26738 0.90631
Kinetic 842.74997 841.51587 872.61389 0.71042 10.62343 4.49594
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4659487 -3.9901333 -4.2822172 1.0300958 -0.4867682 -0.8753328
in kB -0.4627554 -0.5327418 -0.5717393 0.1375330 -0.0649907 -0.1168699
external PRESSURE = -0.5224121 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.202E+01 -.666E+01 0.528E+02 -.209E+01 0.391E+01 -.535E+02 0.115E+00 0.221E+01 0.865E+00 0.163E-04 -.446E-04 -.303E-04
-.133E+02 -.716E+02 0.121E+03 0.135E+02 0.713E+02 -.121E+03 0.896E-01 0.204E+00 -.237E+00 0.293E-04 0.426E-04 -.119E-03
-.438E+02 -.208E+03 -.104E+02 0.448E+02 0.209E+03 0.950E+01 -.141E+01 -.156E+01 0.907E+00 0.417E-04 0.903E-04 -.925E-04
0.156E+03 0.152E+03 -.965E+02 -.161E+03 -.154E+03 0.992E+02 0.573E+01 0.216E+01 -.267E+01 0.675E-04 -.928E-05 -.117E-03
-.213E+03 -.483E+02 0.779E+02 0.216E+03 0.525E+02 -.803E+02 -.367E+01 -.424E+01 0.235E+01 0.104E-03 -.270E-04 -.533E-04
0.162E+03 -.164E+03 0.248E+02 -.165E+03 0.170E+03 -.264E+02 0.268E+01 -.585E+01 0.174E+01 0.675E-04 0.153E-04 -.524E-04
0.203E+02 -.592E+01 0.844E+02 -.224E+02 0.538E+01 -.889E+02 0.237E+01 0.754E+00 0.478E+01 0.436E-05 0.584E-05 -.479E-04
0.325E+02 -.692E+02 0.174E+02 -.365E+02 0.728E+02 -.188E+02 0.421E+01 -.354E+01 0.134E+01 0.535E-06 0.414E-04 -.307E-04
-.430E+02 -.495E+02 -.475E+02 0.462E+02 0.510E+02 0.515E+02 -.330E+01 -.171E+01 -.418E+01 0.305E-04 0.349E-04 -.708E-05
0.523E+01 0.778E+02 -.374E+02 -.425E+01 -.828E+02 0.395E+02 -.114E+01 0.504E+01 -.219E+01 0.894E-05 0.543E-05 -.418E-04
0.433E+02 -.103E+02 -.693E+02 -.452E+02 0.136E+02 0.732E+02 0.184E+01 -.341E+01 -.402E+01 0.205E-04 -.767E-05 -.545E-04
0.687E+02 0.338E+02 0.347E+02 -.726E+02 -.342E+02 -.385E+02 0.392E+01 0.388E+00 0.388E+01 0.326E-04 -.467E-05 -.794E-05
0.428E+01 0.346E-01 0.259E+00 -.428E+01 -.352E-01 -.259E+00 0.142E-02 0.766E-03 -.137E-03 -.495E-05 0.295E-07 -.156E-05
-.625E+02 0.133E+02 0.674E+02 0.652E+02 -.147E+02 -.718E+02 -.281E+01 0.137E+01 0.460E+01 0.424E-04 -.633E-05 -.471E-04
-.767E+02 -.329E+02 -.390E+02 0.804E+02 0.355E+02 0.427E+02 -.348E+01 -.247E+01 -.380E+01 0.408E-04 0.536E-05 -.521E-05
0.865E+02 -.116E+02 0.128E+02 -.919E+02 0.109E+02 -.136E+02 0.548E+01 0.731E+00 0.782E+00 0.269E-04 0.863E-05 -.169E-04
0.192E+02 -.644E+02 -.516E+02 -.185E+02 0.681E+02 0.556E+02 -.658E+00 -.361E+01 -.415E+01 0.139E-04 -.577E-05 -.305E-04
0.132E+02 -.466E+02 0.592E+02 -.111E+02 0.487E+02 -.636E+02 -.218E+01 -.214E+01 0.458E+01 0.172E-06 0.415E-05 -.798E-05
-.852E+02 0.225E+03 -.411E+02 0.116E+03 -.242E+03 0.398E+02 -.306E+02 0.171E+02 0.110E+01 -.658E-05 -.664E-04 -.161E-03
-.224E+03 0.217E+03 -.487E+02 0.237E+03 -.250E+03 0.615E+02 -.132E+02 0.337E+02 -.130E+02 0.703E-04 -.124E-04 0.204E-03
0.173E+03 0.108E+02 -.862E+02 -.184E+03 -.347E+02 0.104E+03 0.113E+02 0.240E+02 -.176E+02 0.660E-04 0.116E-03 0.276E-03
-----------------------------------------------------------------------------------------------
0.247E+02 -.591E+02 0.249E+02 -.853E-13 -.426E-13 0.142E-13 -.247E+02 0.591E+02 -.249E+02 0.673E-03 0.186E-03 -.446E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.20425 9.63285 10.22965 0.041908 -0.538749 0.151538
7.21243 11.39619 9.20764 0.330750 -0.097863 -0.235391
7.16405 12.68934 9.75839 -0.347851 -0.301528 -0.009730
4.68885 7.68455 11.46659 -0.048559 -0.084472 0.124395
8.40082 10.47983 9.50299 -0.334191 0.039339 0.022354
4.15211 11.55607 10.28172 -0.097263 0.231663 0.103302
6.72363 11.24272 8.22258 0.235490 0.212683 0.285553
6.34915 13.36904 9.49534 0.208480 0.069641 -0.084281
7.81220 13.00882 10.58458 -0.084817 -0.222593 -0.102006
4.90524 6.69244 11.89560 -0.165355 0.018260 -0.060119
4.32708 8.35406 12.26539 -0.054431 -0.074647 -0.059226
3.90879 7.60368 10.68803 0.025027 -0.057991 0.132375
24.64134 9.98141 9.69725 -0.000343 -0.000294 -0.000556
8.95368 10.20460 8.58475 -0.030606 -0.060689 0.184768
9.06644 10.96403 10.22842 0.237901 0.114146 -0.085136
3.06937 11.40659 10.12436 0.103292 -0.017107 -0.021807
4.28560 12.27865 11.10833 -0.008378 0.015545 -0.164490
4.59494 11.97664 9.35813 -0.102024 -0.139118 0.163814
5.91159 8.15403 10.92256 -0.026457 0.067727 -0.197258
7.87275 9.28179 10.14225 -0.151769 0.780792 -0.207941
4.72221 10.31363 10.65644 0.269197 0.045254 0.059845
-----------------------------------------------------------------------------------
total drift: 0.000247 0.009970 0.008477
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.1645617864 eV
energy without entropy= -111.1703596923 energy(sigma->0) = -111.16649442
d Force = 0.1006022E-01[ 0.968E-02, 0.104E-01] d Energy = 0.1006006E-01 0.158E-06
d Force =-0.1644896E+00[-0.334E-02,-0.326E+00] d Ewald =-0.1643536E+00-0.136E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.3212911E-01 (-0.1906106E+01)
number of electron 54.0000031 magnetization 1.9999999
augmentation part 2.4063557 magnetization 0.0476637
free energy = -0.111132430566E+03 energy without entropy= -0.111138228472E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 2) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.4152393E-01 (-0.4555755E-01)
number of electron 54.0000031 magnetization 1.9999999
augmentation part 2.4118452 magnetization 0.0475705
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8531
0.8531
free energy = -0.111173954497E+03 energy without entropy= -0.111179752402E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.2119870E-02 (-0.9997508E-03)
number of electron 54.0000031 magnetization 1.9999999
augmentation part 2.4094004 magnetization 0.0476338
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1620
0.9184 1.4056
free energy = -0.111176074367E+03 energy without entropy= -0.111181872272E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.2059320E-02 (-0.4212083E-03)
number of electron 54.0000031 magnetization 1.9999999
augmentation part 2.4080617 magnetization 0.0478570
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2396
2.1135 0.9381 0.6672
free energy = -0.111174015047E+03 energy without entropy= -0.111179812953E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 5) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.3778913E-02 (-0.1191575E-03)
number of electron 54.0000031 magnetization 1.9999999
augmentation part 2.4085075 magnetization 0.0478224
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2041
2.2816 0.9539 0.9539 0.6271
free energy = -0.111177793960E+03 energy without entropy= -0.111183591865E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 6) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1176987E-02 (-0.1365187E-04)
number of electron 54.0000031 magnetization 1.9999999
augmentation part 2.4089429 magnetization 0.0478354
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1941
2.3770 1.1200 1.1200 0.7136 0.6398
free energy = -0.111178970946E+03 energy without entropy= -0.111184768852E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 7) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.7391189E-03 (-0.2205194E-05)
number of electron 54.0000031 magnetization 1.9999999
augmentation part 2.4088470 magnetization 0.0478577
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2207
2.4088 1.3483 1.3483 0.8048 0.8048 0.6094
free energy = -0.111179710065E+03 energy without entropy= -0.111185507971E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 8) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.7328040E-03 (-0.2402409E-05)
number of electron 54.0000031 magnetization 1.9999999
augmentation part 2.4088589 magnetization 0.0478711
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2265
2.5268 1.7684 1.1055 0.9479 0.9479 0.6289 0.6599
free energy = -0.111180442869E+03 energy without entropy= -0.111186240775E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 9) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3837289E-03 (-0.5397615E-06)
number of electron 54.0000031 magnetization 1.9999999
augmentation part 2.4088966 magnetization 0.0478746
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2105
2.5338 1.8015 1.0220 1.0220 1.0050 1.0050 0.6190 0.6754
free energy = -0.111180826598E+03 energy without entropy= -0.111186624504E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 10) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.2882583E-03 (-0.3531583E-06)
number of electron 54.0000031 magnetization 1.9999999
augmentation part 2.4089091 magnetization 0.0478763
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2612
2.5116 2.2101 1.3777 1.3777 0.9088 0.9088 0.7577 0.6146 0.6842
free energy = -0.111181114857E+03 energy without entropy= -0.111186912762E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 11) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.2397980E-03 (-0.2733683E-06)
number of electron 54.0000031 magnetization 1.9999999
augmentation part 2.4089067 magnetization 0.0478768
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2819
2.6393 2.4585 1.4530 1.4530 0.9444 0.9444 0.8263 0.8263 0.6289 0.6449
free energy = -0.111181354655E+03 energy without entropy= -0.111187152560E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 12) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1724155E-03 (-0.2632032E-06)
number of electron 54.0000031 magnetization 1.9999999
augmentation part 2.4089033 magnetization 0.0478793
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3951
3.6813 2.5079 1.6649 1.6649 0.9351 0.9351 0.9862 0.9862 0.7155 0.6248
0.6443
free energy = -0.111181527070E+03 energy without entropy= -0.111187324976E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 13) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1320829E-03 (-0.3065097E-06)
number of electron 54.0000031 magnetization 1.9999999
augmentation part 2.4088955 magnetization 0.0478824
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4441
4.5857 2.5271 1.7022 1.7022 0.9586 0.9586 1.0626 1.0626 0.8133 0.6199
0.6846 0.6520
free energy = -0.111181659153E+03 energy without entropy= -0.111187457059E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 14) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3033110E-04 (-0.9189197E-07)
number of electron 54.0000031 magnetization 1.9999999
augmentation part 2.4088940 magnetization 0.0478823
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4468
4.9460 2.5166 1.6304 1.6304 1.1730 1.1730 1.0332 1.0332 0.9850 0.7814
0.6267 0.6267 0.6525
free energy = -0.111181689484E+03 energy without entropy= -0.111187487390E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 15) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1455816E-04 (-0.4774855E-07)
number of electron 54.0000031 magnetization 1.9999999
augmentation part 2.4089006 magnetization 0.0478813
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5136
5.6060 2.5117 2.1988 1.5451 1.5451 1.1101 1.1101 1.0056 1.0056 0.8967
0.7562 0.6185 0.6402 0.6402
free energy = -0.111181704042E+03 energy without entropy= -0.111187501948E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 16) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.2129920E-04 (-0.4100937E-07)
number of electron 54.0000031 magnetization 1.9999999
augmentation part 2.4089055 magnetization 0.0478804
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5610
6.3504 2.6595 2.4368 1.6251 1.6251 1.1917 1.1917 0.9511 0.9511 0.9100
0.9100 0.7214 0.6382 0.6382 0.6154
free energy = -0.111181725341E+03 energy without entropy= -0.111187523247E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 17) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3464059E-05 (-0.1446478E-07)
number of electron 54.0000031 magnetization 1.9999999
augmentation part 2.4089055 magnetization 0.0478804
free energy = -0.111181728805E+03 energy without entropy= -0.111187526711E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.2795 2 -59.1234 3 -58.7899 4 -59.2844 5 -59.7979
6 -59.7577 7 -42.2129 8 -42.1048 9 -42.1111 10 -41.5653
11 -41.5131 12 -41.6001 13 -18.6332 14 -41.9341 15 -41.9438
16 -42.0146 17 -41.9632 18 -42.0675 19 -80.2184 20 -80.2633
21 -80.6947
E-fermi : -3.8304 XC(G=0): -0.2531 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5789 1.00000
2 -25.0352 1.00000
3 -24.6300 1.00000
4 -19.3387 1.00000
5 -17.0335 1.00000
6 -16.7488 1.00000
7 -16.2096 1.00000
8 -14.4130 1.00000
9 -12.8442 1.00000
10 -12.1655 1.00000
11 -11.7634 1.00000
12 -11.2621 1.00000
13 -11.0685 1.00000
14 -11.0109 1.00000
15 -10.6067 1.00000
16 -10.3957 1.00000
17 -9.9971 1.00000
18 -9.7047 1.00000
19 -9.3340 1.00000
20 -8.3376 1.00000
21 -7.6436 1.00000
22 -7.5358 1.00000
23 -7.4574 1.00000
24 -7.2076 1.00000
25 -6.8819 1.00000
26 -6.7859 1.00000
27 -6.3145 1.00000
28 -3.9988 1.00000
29 -1.9966 -0.00000
30 -0.8489 -0.00000
31 -0.4985 -0.00000
32 -0.1950 -0.00000
33 -0.0715 -0.00000
34 -0.0136 -0.00000
35 0.0645 -0.00000
36 0.2127 -0.00000
37 0.2819 -0.00000
38 0.3067 -0.00000
39 0.3411 -0.00000
40 0.3514 -0.00000
41 0.3739 -0.00000
42 0.4088 -0.00000
43 0.4219 -0.00000
44 0.4337 -0.00000
45 0.5153 -0.00000
46 0.5515 -0.00000
47 0.5634 -0.00000
48 0.5705 -0.00000
49 0.6161 -0.00000
50 0.6361 -0.00000
51 0.6691 -0.00000
52 0.6812 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4998 1.00000
2 -24.9409 1.00000
3 -24.5776 1.00000
4 -19.2008 1.00000
5 -16.9966 1.00000
6 -16.6802 1.00000
7 -16.0908 1.00000
8 -14.2310 1.00000
9 -12.7798 1.00000
10 -12.1081 1.00000
11 -11.7170 1.00000
12 -11.1539 1.00000
13 -11.0289 1.00000
14 -10.9818 1.00000
15 -10.5855 1.00000
16 -10.3659 1.00000
17 -9.9566 1.00000
18 -9.6566 1.00000
19 -9.2293 1.00000
20 -8.1613 1.00000
21 -7.5349 1.00000
22 -7.3379 1.00000
23 -7.0698 1.00000
24 -6.7523 1.00000
25 -6.5921 1.00000
26 -6.2839 1.00000
27 -2.8932 -0.00000
28 -1.2775 -0.00000
29 -0.7304 -0.00000
30 -0.4436 -0.00000
31 -0.1503 -0.00000
32 -0.0203 -0.00000
33 0.0774 -0.00000
34 0.1280 -0.00000
35 0.2267 -0.00000
36 0.3232 -0.00000
37 0.3291 -0.00000
38 0.4105 -0.00000
39 0.4212 -0.00000
40 0.4537 -0.00000
41 0.4996 -0.00000
42 0.5192 -0.00000
43 0.5319 -0.00000
44 0.5507 -0.00000
45 0.5887 -0.00000
46 0.6081 -0.00000
47 0.6536 -0.00000
48 0.6647 -0.00000
49 0.6710 -0.00000
50 0.7229 -0.00000
51 0.7601 -0.00000
52 0.7686 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.694 27.485 0.009 -0.002 0.000 0.016 -0.003 0.000
27.485 38.362 0.012 -0.002 0.000 0.022 -0.004 0.000
0.009 0.012 4.360 0.002 0.002 8.135 0.003 0.004
-0.002 -0.002 0.002 4.366 0.002 0.003 8.146 0.003
0.000 0.000 0.002 0.002 4.357 0.004 0.003 8.130
0.016 0.022 8.135 0.003 0.004 15.188 0.005 0.007
-0.003 -0.004 0.003 8.146 0.003 0.005 15.207 0.006
0.000 0.000 0.004 0.003 8.130 0.007 0.006 15.178
pseudopotential strength for first ion, spin component: 2
19.647 27.419 0.004 0.012 0.001 0.008 0.023 0.002
27.419 38.271 0.006 0.017 0.001 0.011 0.032 0.002
0.004 0.006 4.341 0.003 -0.000 8.100 0.005 -0.001
0.012 0.017 0.003 4.339 -0.001 0.005 8.096 -0.001
0.001 0.001 -0.000 -0.001 4.344 -0.001 -0.001 8.105
0.008 0.011 8.100 0.005 -0.001 15.123 0.009 -0.001
0.023 0.032 0.005 8.096 -0.001 0.009 15.115 -0.002
0.002 0.002 -0.001 -0.001 8.105 -0.001 -0.002 15.132
total augmentation occupancy for first ion, spin component: 1
9.450 -4.922 -1.571 1.656 -0.273 0.596 -0.576 0.100
-4.922 2.920 1.011 -1.127 0.187 -0.347 0.337 -0.061
-1.571 1.011 4.613 -0.920 -0.735 -1.447 0.316 0.277
1.656 -1.127 -0.920 2.402 -0.931 0.315 -0.601 0.345
-0.273 0.187 -0.735 -0.931 5.826 0.278 0.345 -1.903
0.596 -0.347 -1.447 0.315 0.278 0.481 -0.117 -0.103
-0.576 0.337 0.316 -0.601 0.345 -0.117 0.174 -0.127
0.100 -0.061 0.277 0.345 -1.903 -0.103 -0.127 0.650
total augmentation occupancy for first ion, spin component: 2
0.504 -0.397 -0.039 0.040 -0.004 -0.010 0.027 0.001
-0.397 0.398 0.094 -0.187 -0.001 0.004 -0.007 -0.000
-0.039 0.094 0.107 -0.090 -0.005 -0.024 0.004 0.005
0.040 -0.187 -0.090 0.277 0.002 0.004 -0.026 0.003
-0.004 -0.001 -0.005 0.002 0.081 0.006 0.003 -0.037
-0.010 0.004 -0.024 0.004 0.006 0.009 -0.001 -0.003
0.027 -0.007 0.004 -0.026 0.003 -0.001 0.005 -0.002
0.001 -0.000 0.005 0.003 -0.037 -0.003 -0.002 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1320.99421 2610.25818 571.40793 57.24944 -679.38810 -546.13414
Hartree 1835.20683 3085.33098 1496.77494 87.31131 -534.18022 -444.21361
E(xc) -214.09931 -213.85356 -215.08208 -0.16740 -0.23517 -0.03322
Local -3715.75466 -6254.10277 -2650.74374 -144.21127 1205.21712 987.25688
n-local -86.85842 -87.92095 -94.94435 0.42452 -4.71169 -3.41794
augment 13.44617 13.64884 15.50910 -0.17312 1.33638 0.90711
Kinetic 842.40844 841.64133 871.50422 0.97228 11.22443 4.54428
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.7125911 -4.0538071 -4.6298405 1.4057606 -0.7372454 -1.0906313
in kB -0.4956858 -0.5412432 -0.6181521 0.1876898 -0.0984332 -0.1456154
external PRESSURE = -0.5516937 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.500E+01 -.548E+01 0.595E+02 -.520E+01 0.234E+01 -.603E+02 0.989E-01 0.265E+01 0.960E+00 -.479E-04 0.241E-07 0.415E-05
-.137E+02 -.707E+02 0.125E+03 0.140E+02 0.704E+02 -.125E+03 0.120E+00 0.248E+00 -.584E-01 -.706E-04 0.175E-03 -.210E-04
-.441E+02 -.208E+03 -.114E+02 0.452E+02 0.209E+03 0.105E+02 -.141E+01 -.158E+01 0.921E+00 -.228E-04 -.411E-04 -.791E-04
0.156E+03 0.153E+03 -.958E+02 -.162E+03 -.155E+03 0.986E+02 0.574E+01 0.215E+01 -.269E+01 0.346E-05 -.117E-04 -.606E-04
-.212E+03 -.466E+02 0.805E+02 0.215E+03 0.508E+02 -.829E+02 -.366E+01 -.411E+01 0.244E+01 -.374E-05 0.152E-03 -.630E-04
0.162E+03 -.163E+03 0.280E+02 -.164E+03 0.169E+03 -.298E+02 0.265E+01 -.577E+01 0.190E+01 0.179E-04 0.980E-04 -.394E-04
0.205E+02 -.580E+01 0.842E+02 -.227E+02 0.526E+01 -.887E+02 0.241E+01 0.763E+00 0.478E+01 0.430E-05 0.222E-04 0.992E-06
0.327E+02 -.693E+02 0.162E+02 -.367E+02 0.728E+02 -.175E+02 0.425E+01 -.351E+01 0.122E+01 0.122E-04 -.190E-05 -.113E-04
-.433E+02 -.493E+02 -.472E+02 0.465E+02 0.507E+02 0.511E+02 -.330E+01 -.168E+01 -.412E+01 -.634E-05 0.688E-05 -.255E-04
0.508E+01 0.778E+02 -.374E+02 -.411E+01 -.828E+02 0.395E+02 -.116E+01 0.503E+01 -.220E+01 -.693E-07 0.995E-05 -.326E-04
0.432E+02 -.100E+02 -.693E+02 -.451E+02 0.133E+02 0.733E+02 0.183E+01 -.342E+01 -.403E+01 0.140E-04 -.512E-05 -.390E-04
0.688E+02 0.336E+02 0.348E+02 -.726E+02 -.341E+02 -.385E+02 0.392E+01 0.385E+00 0.387E+01 0.223E-04 -.319E-05 -.717E-06
0.428E+01 0.347E-01 0.261E+00 -.428E+01 -.353E-01 -.261E+00 0.133E-02 0.768E-03 -.174E-03 -.515E-05 0.278E-06 -.853E-06
-.619E+02 0.145E+02 0.675E+02 0.646E+02 -.160E+02 -.718E+02 -.276E+01 0.145E+01 0.457E+01 0.330E-04 0.334E-05 -.522E-04
-.769E+02 -.333E+02 -.380E+02 0.806E+02 0.359E+02 0.416E+02 -.347E+01 -.250E+01 -.373E+01 0.278E-04 0.289E-04 0.126E-04
0.864E+02 -.113E+02 0.136E+02 -.917E+02 0.106E+02 -.144E+02 0.546E+01 0.750E+00 0.828E+00 0.306E-04 0.990E-05 -.640E-05
0.196E+02 -.653E+02 -.504E+02 -.190E+02 0.690E+02 0.543E+02 -.621E+00 -.369E+01 -.408E+01 0.974E-05 -.108E-04 -.254E-04
0.129E+02 -.451E+02 0.599E+02 -.109E+02 0.470E+02 -.643E+02 -.222E+01 -.200E+01 0.459E+01 -.284E-05 0.206E-05 0.110E-04
-.850E+02 0.226E+03 -.383E+02 0.116E+03 -.244E+03 0.371E+02 -.307E+02 0.171E+02 0.101E+01 -.116E-03 -.419E-04 -.729E-07
-.226E+03 0.212E+03 -.567E+02 0.239E+03 -.244E+03 0.707E+02 -.136E+02 0.332E+02 -.143E+02 -.124E-03 -.342E-04 0.245E-03
0.171E+03 0.757E+01 -.972E+02 -.181E+03 -.308E+02 0.116E+03 0.111E+02 0.233E+02 -.192E+02 0.429E-04 0.196E-03 0.207E-03
-----------------------------------------------------------------------------------------------
0.254E+02 -.587E+02 0.273E+02 0.142E-12 -.995E-13 0.284E-13 -.254E+02 0.588E+02 -.273E+02 -.181E-03 0.555E-03 0.233E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.19546 9.62315 10.22309 -0.102876 -0.487605 0.196009
7.21072 11.40371 9.19380 0.437761 -0.000441 -0.185269
7.16174 12.68677 9.76282 -0.358948 -0.337523 0.017165
4.68966 7.68017 11.46310 -0.077868 -0.114819 0.156027
8.39282 10.48050 9.50158 -0.242377 0.112126 0.052379
4.16087 11.56005 10.27895 -0.059920 0.172976 0.117124
6.71524 11.25021 8.21234 0.238828 0.220822 0.313636
6.33697 13.36526 9.52024 0.266096 0.048599 -0.091937
7.81940 13.00307 10.58848 -0.165030 -0.282553 -0.199133
4.90926 6.68903 11.89300 -0.188804 0.010095 -0.066707
4.33056 8.34948 12.26342 -0.060942 -0.076139 -0.064964
3.90788 7.59966 10.68531 0.034153 -0.066893 0.152662
24.64163 9.98178 9.69680 0.000003 -0.000204 0.000328
8.93926 10.18669 8.58292 -0.052211 -0.049782 0.243325
9.06444 10.97598 10.21774 0.204814 0.085585 -0.166637
3.07953 11.40666 10.11235 0.122276 -0.018076 -0.010847
4.28682 12.30091 11.09099 -0.014804 0.017602 -0.188592
4.61620 11.95588 9.34812 -0.142039 -0.152744 0.226084
5.91039 8.14893 10.91804 -0.037871 -0.012755 -0.188493
7.86939 9.29754 10.17287 -0.198822 0.852378 -0.266108
4.72825 10.32554 10.69502 0.398578 0.079351 -0.046052
-----------------------------------------------------------------------------------
total drift: -0.007132 0.007725 -0.011261
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.1817288055 eV
energy without entropy= -111.1875267113 energy(sigma->0) = -111.18366144
d Force = 0.1689954E-01[ 0.144E-01, 0.194E-01] d Energy = 0.1716702E-01-0.267E-03
d Force = 0.6319787E+00[ 0.127E+01,-0.668E-02] d Ewald = 0.6334785E+00-0.150E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 1) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) : 0.1856167E+00 (-0.7576675E+01)
number of electron 53.9999972 magnetization 1.9999999
augmentation part 2.3929409 magnetization 0.0472810
free energy = -0.110996108650E+03 energy without entropy= -0.111001906555E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 2) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1835371E+00 (-0.2072733E+00)
number of electron 53.9999972 magnetization 1.9999999
augmentation part 2.4115248 magnetization 0.0467861
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8110
0.8110
free energy = -0.111179645782E+03 energy without entropy= -0.111185443688E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 3) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) : 0.2367800E-03 (-0.4807809E-02)
number of electron 53.9999972 magnetization 1.9999999
augmentation part 2.4029420 magnetization 0.0473625
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1705
0.9196 1.4213
free energy = -0.111179409002E+03 energy without entropy= -0.111185206908E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.5136348E-02 (-0.2621131E-02)
number of electron 53.9999972 magnetization 1.9999999
augmentation part 2.3957358 magnetization 0.0481709
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2041
2.0363 0.8668 0.7093
free energy = -0.111174272654E+03 energy without entropy= -0.111180070560E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 5) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.8485019E-02 (-0.5661891E-03)
number of electron 53.9999972 magnetization 1.9999999
augmentation part 2.3978347 magnetization 0.0479714
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2040
2.2569 0.9595 0.9595 0.6402
free energy = -0.111182757673E+03 energy without entropy= -0.111188555579E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3734367E-02 (-0.1492002E-03)
number of electron 53.9999972 magnetization 1.9999999
augmentation part 2.3998025 magnetization 0.0479051
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1519
2.3583 1.0205 1.0205 0.7156 0.6446
free energy = -0.111186492040E+03 energy without entropy= -0.111192289946E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 7) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1480289E-02 (-0.1369242E-04)
number of electron 53.9999972 magnetization 1.9999999
augmentation part 2.3993530 magnetization 0.0479510
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1866
2.3788 1.2143 1.2143 0.8500 0.8500 0.6121
free energy = -0.111187972330E+03 energy without entropy= -0.111193770235E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 8) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2088881E-02 (-0.9805597E-05)
number of electron 53.9999972 magnetization 1.9999999
augmentation part 2.3993410 magnetization 0.0479944
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2115
2.5232 1.7045 1.1229 0.9058 0.9058 0.6966 0.6214
free energy = -0.111190061211E+03 energy without entropy= -0.111195859116E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 9) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1202374E-02 (-0.2912416E-05)
number of electron 53.9999972 magnetization 1.9999999
augmentation part 2.3994656 magnetization 0.0480037
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2159
2.5582 1.9278 0.9372 0.9372 1.0297 1.0297 0.6144 0.6929
free energy = -0.111191263585E+03 energy without entropy= -0.111197061490E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 10) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.7284467E-03 (-0.1249282E-05)
number of electron 53.9999972 magnetization 1.9999999
augmentation part 2.3995203 magnetization 0.0479975
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2260
2.5473 2.1106 1.2437 1.2437 0.8903 0.8903 0.7913 0.6140 0.7029
free energy = -0.111191992031E+03 energy without entropy= -0.111197789937E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 11) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.5628465E-03 (-0.7476875E-06)
number of electron 53.9999972 magnetization 1.9999999
augmentation part 2.3995519 magnetization 0.0479998
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2625
2.5069 2.5069 1.4420 1.4420 0.8999 0.8999 0.8207 0.8207 0.6230 0.6626
free energy = -0.111192554878E+03 energy without entropy= -0.111198352784E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 12) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.5886695E-03 (-0.1288614E-05)
number of electron 53.9999972 magnetization 1.9999999
augmentation part 2.3995478 magnetization 0.0480107
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3573
3.6477 2.5506 1.7122 1.2663 0.9537 0.9537 0.9352 0.9352 0.6161 0.6801
0.6801
free energy = -0.111193143548E+03 energy without entropy= -0.111198941453E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 13) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.2592927E-03 (-0.6721699E-06)
number of electron 53.9999972 magnetization 1.9999998
augmentation part 2.3995013 magnetization 0.0480164
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3925
4.2622 2.5271 1.6110 1.6110 0.9262 0.9262 1.0165 1.0165 0.8528 0.6932
0.6188 0.6483
free energy = -0.111193402840E+03 energy without entropy= -0.111199200746E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 14) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1195068E-03 (-0.2911453E-06)
number of electron 53.9999972 magnetization 1.9999998
augmentation part 2.3994915 magnetization 0.0480183
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4388
4.9143 2.4915 1.8292 1.8292 1.1214 0.9828 0.9828 0.9376 0.9376 0.7116
0.7116 0.6272 0.6272
free energy = -0.111193522347E+03 energy without entropy= -0.111199320253E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 15) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.5271131E-04 (-0.1108546E-06)
number of electron 53.9999972 magnetization 1.9999998
augmentation part 2.3994985 magnetization 0.0480186
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4819
5.5073 2.5281 2.1050 1.4387 1.4387 1.1561 1.1561 0.9201 0.9201 0.9479
0.7216 0.6536 0.6153 0.6386
free energy = -0.111193575058E+03 energy without entropy= -0.111199372964E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 16) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1904815E-04 (-0.9110351E-07)
number of electron 53.9999972 magnetization 1.9999998
augmentation part 2.3995128 magnetization 0.0480171
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5329
6.1644 2.5688 2.3577 1.6962 1.6962 1.0679 1.0679 0.9324 0.9324 0.9439
0.9439 0.7249 0.6496 0.6318 0.6147
free energy = -0.111193594107E+03 energy without entropy= -0.111199392012E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 17) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.5074698E-04 (-0.6682903E-07)
number of electron 53.9999972 magnetization 1.9999998
augmentation part 2.3995193 magnetization 0.0480161
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5677
6.7121 2.9570 2.5245 1.6323 1.6323 1.1423 1.1423 0.9173 0.9173 1.0617
1.0617 0.7482 0.7482 0.6451 0.6266 0.6137
free energy = -0.111193644853E+03 energy without entropy= -0.111199442759E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 18) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1057276E-04 (-0.3128036E-07)
number of electron 53.9999972 magnetization 1.9999998
augmentation part 2.3995180 magnetization 0.0480167
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5965
7.1705 3.3426 2.5047 1.6466 1.6466 1.3274 1.3274 0.9302 0.9302 1.0150
1.0150 0.9486 0.7669 0.6922 0.6336 0.6336 0.6105
free energy = -0.111193655426E+03 energy without entropy= -0.111199453332E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 19) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.4394602E-05 (-0.1475346E-07)
number of electron 53.9999972 magnetization 1.9999998
augmentation part 2.3995180 magnetization 0.0480167
free energy = -0.111193659821E+03 energy without entropy= -0.111199457726E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.2219 2 -59.2363 3 -58.9461 4 -59.2661 5 -59.8569
6 -59.7302 7 -42.3180 8 -42.1606 9 -42.1583 10 -41.5400
11 -41.4748 12 -41.5825 13 -17.9400 14 -41.9339 15 -41.9204
16 -41.9769 17 -41.9193 18 -42.0226 19 -80.2169 20 -80.2789
21 -80.5862
E-fermi : -3.9623 XC(G=0): -0.2566 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5077 1.00000
2 -24.9490 1.00000
3 -24.6318 1.00000
4 -19.4089 1.00000
5 -16.9324 1.00000
6 -16.7431 1.00000
7 -16.2137 1.00000
8 -14.4226 1.00000
9 -12.7678 1.00000
10 -12.1473 1.00000
11 -11.7535 1.00000
12 -11.3054 1.00000
13 -11.0041 1.00000
14 -10.9387 1.00000
15 -10.6428 1.00000
16 -10.3330 1.00000
17 -9.9551 1.00000
18 -9.7116 1.00000
19 -9.4586 1.00000
20 -8.3140 1.00000
21 -7.5874 1.00000
22 -7.5329 1.00000
23 -7.5031 1.00000
24 -7.2293 1.00000
25 -6.8949 1.00000
26 -6.7022 1.00000
27 -6.3300 1.00000
28 -4.1307 1.00000
29 -2.0974 -0.00000
30 -0.6539 -0.00000
31 -0.4613 -0.00000
32 -0.1961 -0.00000
33 -0.0831 -0.00000
34 -0.0036 -0.00000
35 0.0729 -0.00000
36 0.2081 -0.00000
37 0.2782 -0.00000
38 0.3070 -0.00000
39 0.3308 -0.00000
40 0.3448 -0.00000
41 0.3688 -0.00000
42 0.4093 -0.00000
43 0.4136 -0.00000
44 0.4290 -0.00000
45 0.5127 -0.00000
46 0.5439 -0.00000
47 0.5539 -0.00000
48 0.5669 -0.00000
49 0.6121 -0.00000
50 0.6303 -0.00000
51 0.6642 -0.00000
52 0.6781 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4297 1.00000
2 -24.8442 1.00000
3 -24.5677 1.00000
4 -19.2913 1.00000
5 -16.8955 1.00000
6 -16.6778 1.00000
7 -16.1116 1.00000
8 -14.2612 1.00000
9 -12.6976 1.00000
10 -12.0896 1.00000
11 -11.7078 1.00000
12 -11.1931 1.00000
13 -10.9743 1.00000
14 -10.9013 1.00000
15 -10.6155 1.00000
16 -10.3042 1.00000
17 -9.9224 1.00000
18 -9.6661 1.00000
19 -9.3597 1.00000
20 -8.1344 1.00000
21 -7.4708 1.00000
22 -7.3745 1.00000
23 -7.0714 1.00000
24 -6.6572 1.00000
25 -6.6541 1.00000
26 -6.2899 1.00000
27 -3.0090 -0.00000
28 -1.3735 -0.00000
29 -0.5586 -0.00000
30 -0.4157 -0.00000
31 -0.1509 -0.00000
32 -0.0201 -0.00000
33 0.0807 -0.00000
34 0.1319 -0.00000
35 0.2245 -0.00000
36 0.3167 -0.00000
37 0.3270 -0.00000
38 0.4066 -0.00000
39 0.4202 -0.00000
40 0.4452 -0.00000
41 0.4862 -0.00000
42 0.5150 -0.00000
43 0.5264 -0.00000
44 0.5510 -0.00000
45 0.5818 -0.00000
46 0.5990 -0.00000
47 0.6501 -0.00000
48 0.6669 -0.00000
49 0.6687 -0.00000
50 0.7161 -0.00000
51 0.7441 -0.00000
52 0.7633 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.690 27.479 0.010 -0.003 0.001 0.018 -0.005 0.002
27.479 38.354 0.013 -0.004 0.002 0.025 -0.007 0.003
0.010 0.013 4.361 0.001 0.002 8.136 0.002 0.004
-0.003 -0.004 0.001 4.366 0.002 0.002 8.146 0.003
0.001 0.002 0.002 0.002 4.357 0.004 0.003 8.130
0.018 0.025 8.136 0.002 0.004 15.190 0.004 0.008
-0.005 -0.007 0.002 8.146 0.003 0.004 15.207 0.006
0.002 0.003 0.004 0.003 8.130 0.008 0.006 15.178
pseudopotential strength for first ion, spin component: 2
19.638 27.407 0.006 0.013 0.003 0.011 0.025 0.005
27.407 38.255 0.008 0.018 0.004 0.015 0.034 0.007
0.006 0.008 4.341 0.002 0.000 8.099 0.004 0.000
0.013 0.018 0.002 4.336 -0.001 0.004 8.091 -0.002
0.003 0.004 0.000 -0.001 4.342 0.000 -0.002 8.101
0.011 0.015 8.099 0.004 0.000 15.120 0.008 0.001
0.025 0.034 0.004 8.091 -0.002 0.008 15.106 -0.003
0.005 0.007 0.000 -0.002 8.101 0.001 -0.003 15.125
total augmentation occupancy for first ion, spin component: 1
9.315 -4.834 -1.661 1.886 -0.039 0.637 -0.659 0.014
-4.834 2.867 1.054 -1.281 0.028 -0.369 0.386 -0.008
-1.661 1.054 4.634 -0.923 -0.623 -1.460 0.319 0.234
1.886 -1.281 -0.923 2.476 -0.852 0.317 -0.619 0.319
-0.039 0.028 -0.623 -0.852 5.585 0.235 0.319 -1.812
0.637 -0.369 -1.460 0.317 0.235 0.487 -0.119 -0.087
-0.659 0.386 0.319 -0.619 0.319 -0.119 0.181 -0.117
0.014 -0.008 0.234 0.319 -1.812 -0.087 -0.117 0.615
total augmentation occupancy for first ion, spin component: 2
0.516 -0.393 -0.035 0.043 0.002 -0.006 0.027 0.002
-0.393 0.390 0.086 -0.218 -0.016 0.001 -0.003 0.001
-0.035 0.086 0.106 -0.096 -0.010 -0.027 0.005 0.005
0.043 -0.218 -0.096 0.347 0.018 0.005 -0.032 0.003
0.002 -0.016 -0.010 0.018 0.087 0.005 0.003 -0.039
-0.006 0.001 -0.027 0.005 0.005 0.010 -0.001 -0.002
0.027 -0.003 0.005 -0.032 0.003 -0.001 0.006 -0.002
0.002 0.001 0.005 0.003 -0.039 -0.002 -0.002 0.016
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1296.72174 2598.03250 602.86163 66.71088 -679.97058 -539.60647
Hartree 1818.51971 3079.77540 1514.41161 92.98607 -533.30067 -440.17055
E(xc) -213.89023 -213.68889 -214.83017 -0.17381 -0.22561 -0.03204
Local -3675.23016 -6237.39799 -2698.88275 -159.10689 1203.48630 976.17187
n-local -86.55324 -87.57025 -93.85719 0.50093 -5.05916 -3.27606
augment 13.44075 13.71285 15.33946 -0.14829 1.47689 0.90115
Kinetic 841.62809 841.79500 868.37250 1.46790 12.38587 4.56389
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.4191885 -4.3972421 -5.6407684 2.2367851 -1.2069539 -1.4482172
in kB -0.5900270 -0.5870968 -0.7531259 0.2986439 -0.1611462 -0.1933584
external PRESSURE = -0.6434166 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.110E+02 -.336E+01 0.726E+02 -.114E+02 -.458E+00 -.733E+02 0.737E-01 0.351E+01 0.105E+01 0.647E-04 -.220E-04 -.100E-04
-.147E+02 -.689E+02 0.132E+03 0.152E+02 0.687E+02 -.132E+03 0.189E+00 0.342E+00 0.294E+00 -.391E-04 -.835E-05 0.288E-04
-.448E+02 -.209E+03 -.133E+02 0.457E+02 0.210E+03 0.124E+02 -.137E+01 -.159E+01 0.886E+00 -.215E-04 0.258E-04 0.420E-05
0.158E+03 0.154E+03 -.945E+02 -.163E+03 -.156E+03 0.974E+02 0.576E+01 0.212E+01 -.274E+01 -.794E-04 -.253E-04 -.628E-05
-.209E+03 -.427E+02 0.854E+02 0.213E+03 0.467E+02 -.879E+02 -.365E+01 -.382E+01 0.259E+01 -.406E-04 -.155E-03 0.962E-04
0.161E+03 -.159E+03 0.340E+02 -.163E+03 0.165E+03 -.360E+02 0.258E+01 -.555E+01 0.217E+01 -.307E-04 0.397E-04 -.226E-04
0.210E+02 -.558E+01 0.839E+02 -.233E+02 0.503E+01 -.883E+02 0.248E+01 0.774E+00 0.477E+01 -.911E-05 -.110E-05 -.111E-04
0.331E+02 -.692E+02 0.138E+02 -.370E+02 0.726E+02 -.149E+02 0.429E+01 -.343E+01 0.982E+00 -.427E-05 0.718E-05 -.498E-05
-.439E+02 -.488E+02 -.466E+02 0.469E+02 0.501E+02 0.502E+02 -.330E+01 -.161E+01 -.400E+01 -.264E-05 0.559E-05 -.673E-05
0.477E+01 0.779E+02 -.374E+02 -.381E+01 -.829E+02 0.396E+02 -.120E+01 0.501E+01 -.221E+01 -.545E-05 0.986E-06 -.177E-04
0.432E+02 -.949E+01 -.693E+02 -.450E+02 0.128E+02 0.733E+02 0.180E+01 -.342E+01 -.405E+01 0.285E-05 -.475E-05 -.225E-04
0.688E+02 0.334E+02 0.349E+02 -.727E+02 -.338E+02 -.386E+02 0.392E+01 0.378E+00 0.384E+01 0.460E-05 -.254E-05 -.193E-05
0.427E+01 0.349E-01 0.264E+00 -.427E+01 -.355E-01 -.264E+00 0.116E-02 0.765E-03 -.245E-03 -.691E-05 -.454E-06 -.449E-06
-.606E+02 0.169E+02 0.675E+02 0.631E+02 -.186E+02 -.716E+02 -.265E+01 0.160E+01 0.450E+01 0.963E-05 -.197E-04 -.844E-05
-.773E+02 -.341E+02 -.359E+02 0.809E+02 0.366E+02 0.391E+02 -.346E+01 -.255E+01 -.358E+01 0.240E-05 -.135E-04 0.851E-05
0.859E+02 -.107E+02 0.153E+02 -.912E+02 0.991E+01 -.162E+02 0.542E+01 0.786E+00 0.920E+00 0.146E-04 0.153E-05 -.100E-05
0.206E+02 -.669E+02 -.477E+02 -.200E+02 0.707E+02 0.513E+02 -.541E+00 -.383E+01 -.392E+01 -.121E-05 -.686E-05 -.144E-04
0.126E+02 -.420E+02 0.610E+02 -.106E+02 0.435E+02 -.652E+02 -.229E+01 -.171E+01 0.456E+01 -.102E-04 0.244E-05 0.552E-05
-.847E+02 0.229E+03 -.326E+02 0.116E+03 -.246E+03 0.317E+02 -.309E+02 0.170E+02 0.787E+00 -.134E-04 0.137E-04 0.533E-04
-.228E+03 0.201E+03 -.724E+02 0.242E+03 -.232E+03 0.888E+02 -.143E+02 0.319E+02 -.169E+02 0.416E-05 -.147E-03 -.790E-04
0.166E+03 0.877E+00 -.118E+03 -.176E+03 -.225E+02 0.140E+03 0.105E+02 0.218E+02 -.224E+02 -.220E-04 -.187E-04 -.222E-03
-----------------------------------------------------------------------------------------------
0.267E+02 -.577E+02 0.324E+02 0.000E+00 -.139E-12 0.568E-13 -.267E+02 0.577E+02 -.324E+02 -.184E-03 -.329E-03 -.232E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.17786 9.60376 10.20998 -0.321570 -0.315207 0.406158
7.20732 11.41874 9.16613 0.651772 0.193866 -0.000278
7.15713 12.68164 9.77169 -0.409009 -0.387149 0.033854
4.69130 7.67141 11.45610 -0.145075 -0.183490 0.218508
8.37683 10.48184 9.49877 -0.047252 0.226684 0.096105
4.17841 11.56799 10.27342 0.047486 0.045739 0.145979
6.69845 11.26518 8.19187 0.233756 0.222727 0.371383
6.31259 13.35771 9.57003 0.415589 -0.016137 -0.111926
7.83380 12.99156 10.59626 -0.330115 -0.397970 -0.392582
4.91731 6.68221 11.88779 -0.236543 -0.005803 -0.082117
4.33753 8.34033 12.25948 -0.074186 -0.078741 -0.080297
3.90608 7.59164 10.67987 0.052208 -0.084686 0.191665
24.64221 9.98253 9.69592 -0.000136 -0.000049 -0.000320
8.91041 10.15086 8.57927 -0.105615 -0.018760 0.384175
9.06043 10.99988 10.19638 0.126610 0.003281 -0.337840
3.09984 11.40681 10.08833 0.165323 -0.026545 0.016638
4.28927 12.34544 11.05632 -0.021348 -0.027645 -0.275572
4.65871 11.91436 9.32808 -0.247605 -0.188778 0.410251
5.90799 8.13871 10.90900 -0.053764 -0.184403 -0.174887
7.86269 9.32904 10.23409 -0.359239 1.035994 -0.479460
4.74034 10.34936 10.77218 0.658712 0.187072 -0.339438
-----------------------------------------------------------------------------------
total drift: -0.004128 0.004034 0.000418
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.1936598208 eV
energy without entropy= -111.1994577264 energy(sigma->0) = -111.19559246
d Force = 0.8877370E-02[-0.111E-01, 0.289E-01] d Energy = 0.1193102E-01-0.305E-02
d Force = 0.5026354E+01[ 0.751E+01, 0.254E+01] d Ewald = 0.5044510E+01-0.182E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.7559078E-02 (-0.9365540E+00)
number of electron 53.9999978 magnetization 1.9999998
augmentation part 2.3970585 magnetization 0.0479376
free energy = -0.111186096348E+03 energy without entropy= -0.111191894254E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 2) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2045562E-01 (-0.2156523E-01)
number of electron 53.9999978 magnetization 1.9999998
augmentation part 2.3999524 magnetization 0.0478681
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8664
0.8664
free energy = -0.111206551972E+03 energy without entropy= -0.111212349877E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 3) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.1579319E-02 (-0.4413546E-03)
number of electron 53.9999978 magnetization 1.9999998
augmentation part 2.3989400 magnetization 0.0478029
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1869
0.9055 1.4683
free energy = -0.111208131290E+03 energy without entropy= -0.111213929196E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.1864014E-02 (-0.2056285E-03)
number of electron 53.9999978 magnetization 1.9999998
augmentation part 2.3980590 magnetization 0.0478983
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2544
2.1592 0.9473 0.6566
free energy = -0.111206267276E+03 energy without entropy= -0.111212065182E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 5) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.2539673E-02 (-0.5928754E-04)
number of electron 53.9999978 magnetization 1.9999998
augmentation part 2.3982946 magnetization 0.0479030
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1827
2.2752 0.9135 0.9135 0.6287
free energy = -0.111208806949E+03 energy without entropy= -0.111214604855E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 6) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.6572323E-03 (-0.9201930E-05)
number of electron 53.9999978 magnetization 1.9999998
augmentation part 2.3985723 magnetization 0.0479155
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1935
2.3835 1.1249 1.1249 0.7021 0.6319
free energy = -0.111209464181E+03 energy without entropy= -0.111215262087E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 7) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.5162030E-03 (-0.1597901E-05)
number of electron 53.9999978 magnetization 1.9999998
augmentation part 2.3985350 magnetization 0.0479281
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1899
2.3947 1.2898 1.2898 0.7782 0.7782 0.6089
free energy = -0.111209980384E+03 energy without entropy= -0.111215778290E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 8) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.5062253E-03 (-0.1354686E-05)
number of electron 53.9999978 magnetization 1.9999998
augmentation part 2.3985763 magnetization 0.0479327
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2179
2.5059 1.7446 1.1039 0.9442 0.9442 0.6166 0.6657
free energy = -0.111210486610E+03 energy without entropy= -0.111216284515E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 9) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3033218E-03 (-0.4038018E-06)
number of electron 53.9999978 magnetization 1.9999998
augmentation part 2.3985901 magnetization 0.0479374
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1930
2.5176 1.7063 0.9911 0.9911 1.0248 1.0248 0.6144 0.6742
free energy = -0.111210789932E+03 energy without entropy= -0.111216587837E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 10) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1991517E-03 (-0.1687499E-06)
number of electron 53.9999978 magnetization 1.9999998
augmentation part 2.3985786 magnetization 0.0479385
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2714
2.5175 2.2518 1.3963 1.3963 0.9179 0.9179 0.7565 0.6752 0.6130
free energy = -0.111210989083E+03 energy without entropy= -0.111216786989E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 11) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2002904E-03 (-0.2250879E-06)
number of electron 53.9999978 magnetization 1.9999998
augmentation part 2.3985714 magnetization 0.0479389
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2712
2.6841 2.4353 1.4501 1.4501 0.9099 0.9099 0.8646 0.7442 0.6245 0.6393
free energy = -0.111211189374E+03 energy without entropy= -0.111216987279E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 12) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.8037439E-04 (-0.9166001E-07)
number of electron 53.9999978 magnetization 1.9999999
augmentation part 2.3985767 magnetization 0.0479397
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3739
3.3106 2.4778 1.7131 1.7131 0.9267 0.9267 1.0386 1.0386 0.7022 0.6198
0.6460
free energy = -0.111211269748E+03 energy without entropy= -0.111217067653E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 13) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.1162141E-03 (-0.2112158E-06)
number of electron 53.9999978 magnetization 1.9999999
augmentation part 2.3985836 magnetization 0.0479408
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4527
4.7085 2.5314 1.7891 1.4159 1.4159 0.9201 0.9201 1.0193 0.7470 0.7080
0.6212 0.6355
free energy = -0.111211385962E+03 energy without entropy= -0.111217183868E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 14) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2708971E-04 (-0.5844051E-07)
number of electron 53.9999978 magnetization 1.9999999
augmentation part 2.3985793 magnetization 0.0479404
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4254
4.9506 2.5231 1.7794 1.3583 1.3583 1.0074 1.0074 0.9230 0.9230 0.7878
0.6659 0.6232 0.6232
free energy = -0.111211413052E+03 energy without entropy= -0.111217210957E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 15) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.7486093E-05 (-0.2307652E-07)
number of electron 53.9999978 magnetization 1.9999999
augmentation part 2.3985793 magnetization 0.0479404
free energy = -0.111211420538E+03 energy without entropy= -0.111217218443E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.1947 2 -59.2587 3 -58.9810 4 -59.2672 5 -59.8666
6 -59.7219 7 -42.3480 8 -42.1829 9 -42.1670 10 -41.5533
11 -41.4809 12 -41.5890 13 -18.4589 14 -41.9280 15 -41.9131
16 -41.9687 17 -41.9197 18 -42.0157 19 -80.2253 20 -80.2855
21 -80.5527
E-fermi : -3.9898 XC(G=0): -0.2507 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4997 1.00000
2 -24.9261 1.00000
3 -24.6382 1.00000
4 -19.4336 1.00000
5 -16.9167 1.00000
6 -16.7469 1.00000
7 -16.2233 1.00000
8 -14.4242 1.00000
9 -12.7509 1.00000
10 -12.1481 1.00000
11 -11.7542 1.00000
12 -11.3209 1.00000
13 -10.9880 1.00000
14 -10.9238 1.00000
15 -10.6611 1.00000
16 -10.3226 1.00000
17 -9.9498 1.00000
18 -9.7306 1.00000
19 -9.4835 1.00000
20 -8.3088 1.00000
21 -7.5792 1.00000
22 -7.5323 1.00000
23 -7.5123 1.00000
24 -7.2278 1.00000
25 -6.9055 1.00000
26 -6.6807 1.00000
27 -6.3451 1.00000
28 -4.1582 1.00000
29 -2.1051 -0.00000
30 -0.6124 -0.00000
31 -0.4310 -0.00000
32 -0.1949 -0.00000
33 -0.0840 -0.00000
34 0.0078 -0.00000
35 0.0827 -0.00000
36 0.2075 -0.00000
37 0.2845 -0.00000
38 0.3106 -0.00000
39 0.3277 -0.00000
40 0.3532 -0.00000
41 0.3794 -0.00000
42 0.4093 -0.00000
43 0.4143 -0.00000
44 0.4350 -0.00000
45 0.5141 -0.00000
46 0.5434 -0.00000
47 0.5608 -0.00000
48 0.5742 -0.00000
49 0.6136 -0.00000
50 0.6374 -0.00000
51 0.6739 -0.00000
52 0.6811 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4213 1.00000
2 -24.8185 1.00000
3 -24.5688 1.00000
4 -19.3243 1.00000
5 -16.8793 1.00000
6 -16.6858 1.00000
7 -16.1264 1.00000
8 -14.2705 1.00000
9 -12.6789 1.00000
10 -12.0906 1.00000
11 -11.7081 1.00000
12 -11.2098 1.00000
13 -10.9593 1.00000
14 -10.8834 1.00000
15 -10.6322 1.00000
16 -10.2945 1.00000
17 -9.9200 1.00000
18 -9.6849 1.00000
19 -9.3874 1.00000
20 -8.1262 1.00000
21 -7.4619 1.00000
22 -7.3793 1.00000
23 -7.0739 1.00000
24 -6.6750 1.00000
25 -6.6295 1.00000
26 -6.3009 1.00000
27 -3.0281 -0.00000
28 -1.3912 -0.00000
29 -0.5262 -0.00000
30 -0.3826 -0.00000
31 -0.1542 -0.00000
32 -0.0234 -0.00000
33 0.1010 -0.00000
34 0.1419 -0.00000
35 0.2265 -0.00000
36 0.3245 -0.00000
37 0.3298 -0.00000
38 0.4021 -0.00000
39 0.4143 -0.00000
40 0.4441 -0.00000
41 0.4969 -0.00000
42 0.5240 -0.00000
43 0.5341 -0.00000
44 0.5612 -0.00000
45 0.5958 -0.00000
46 0.6051 -0.00000
47 0.6492 -0.00000
48 0.6623 -0.00000
49 0.6818 -0.00000
50 0.7261 -0.00000
51 0.7506 -0.00000
52 0.7740 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.689 27.477 0.010 -0.003 0.001 0.018 -0.006 0.003
27.477 38.351 0.014 -0.004 0.002 0.025 -0.008 0.004
0.010 0.014 4.361 0.001 0.002 8.137 0.001 0.004
-0.003 -0.004 0.001 4.366 0.002 0.001 8.146 0.003
0.001 0.002 0.002 0.002 4.357 0.004 0.003 8.130
0.018 0.025 8.137 0.001 0.004 15.191 0.003 0.008
-0.006 -0.008 0.001 8.146 0.003 0.003 15.208 0.006
0.003 0.004 0.004 0.003 8.130 0.008 0.006 15.178
pseudopotential strength for first ion, spin component: 2
19.635 27.403 0.006 0.014 0.003 0.011 0.026 0.006
27.403 38.248 0.008 0.019 0.005 0.015 0.036 0.008
0.006 0.008 4.341 0.002 0.000 8.099 0.004 0.000
0.014 0.019 0.002 4.335 -0.001 0.004 8.089 -0.002
0.003 0.005 0.000 -0.001 4.342 0.000 -0.002 8.100
0.011 0.015 8.099 0.004 0.000 15.120 0.007 0.001
0.026 0.036 0.004 8.089 -0.002 0.007 15.103 -0.003
0.006 0.008 0.000 -0.002 8.100 0.001 -0.003 15.123
total augmentation occupancy for first ion, spin component: 1
9.320 -4.836 -1.697 1.970 0.018 0.652 -0.690 -0.006
-4.836 2.867 1.072 -1.336 -0.012 -0.378 0.404 0.004
-1.697 1.072 4.670 -0.923 -0.585 -1.476 0.320 0.221
1.970 -1.336 -0.923 2.510 -0.828 0.318 -0.628 0.311
0.018 -0.012 -0.585 -0.828 5.524 0.221 0.311 -1.789
0.652 -0.378 -1.476 0.318 0.221 0.493 -0.119 -0.082
-0.690 0.404 0.320 -0.628 0.311 -0.119 0.185 -0.114
-0.006 0.004 0.221 0.311 -1.789 -0.082 -0.114 0.607
total augmentation occupancy for first ion, spin component: 2
0.523 -0.395 -0.034 0.044 0.003 -0.005 0.027 0.002
-0.395 0.389 0.083 -0.229 -0.021 0.000 -0.002 0.001
-0.034 0.083 0.106 -0.098 -0.011 -0.028 0.005 0.005
0.044 -0.229 -0.098 0.373 0.024 0.005 -0.034 0.002
0.003 -0.021 -0.011 0.024 0.090 0.005 0.003 -0.040
-0.005 0.000 -0.028 0.005 0.005 0.010 -0.001 -0.002
0.027 -0.002 0.005 -0.034 0.003 -0.001 0.006 -0.002
0.002 0.001 0.005 0.002 -0.040 -0.002 -0.002 0.016
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1288.27184 2595.50917 614.55297 70.34392 -678.99203 -537.93814
Hartree 1812.93950 3078.88622 1521.53659 95.60048 -532.37647 -439.15936
E(xc) -213.88039 -213.69304 -214.80419 -0.17831 -0.21873 -0.03131
Local -3661.34479 -6234.21471 -2717.37108 -165.37638 1201.17492 973.31544
n-local -86.54056 -87.54020 -93.59061 0.52534 -5.16791 -3.24503
augment 13.44488 13.74059 15.28245 -0.13977 1.51504 0.89981
Kinetic 841.68130 842.17348 867.67416 1.74229 12.67035 4.63366
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.4840789 -4.1943451 -5.7755654 2.5175878 -1.3948195 -1.5249220
in kB -0.5986908 -0.5600070 -0.7711233 0.3361352 -0.1862290 -0.2035996
external PRESSURE = -0.6432737 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.128E+02 -.232E+01 0.768E+02 -.133E+02 -.170E+01 -.774E+02 0.152E+00 0.381E+01 0.104E+01 0.105E-04 -.638E-04 -.515E-04
-.154E+02 -.684E+02 0.134E+03 0.159E+02 0.683E+02 -.135E+03 0.173E+00 0.408E+00 0.401E+00 0.101E-03 0.298E-04 -.129E-03
-.444E+02 -.209E+03 -.141E+02 0.453E+02 0.211E+03 0.133E+02 -.130E+01 -.155E+01 0.849E+00 0.684E-04 0.111E-03 -.129E-03
0.158E+03 0.154E+03 -.941E+02 -.164E+03 -.156E+03 0.971E+02 0.578E+01 0.212E+01 -.279E+01 0.132E-03 -.811E-04 -.150E-03
-.209E+03 -.414E+02 0.871E+02 0.212E+03 0.454E+02 -.897E+02 -.365E+01 -.373E+01 0.264E+01 0.146E-03 -.827E-05 -.791E-04
0.161E+03 -.158E+03 0.355E+02 -.163E+03 0.163E+03 -.376E+02 0.255E+01 -.550E+01 0.224E+01 0.102E-03 -.174E-04 -.643E-04
0.213E+02 -.553E+01 0.838E+02 -.236E+02 0.496E+01 -.882E+02 0.252E+01 0.774E+00 0.477E+01 0.101E-04 0.798E-05 -.531E-04
0.332E+02 -.693E+02 0.130E+02 -.371E+02 0.727E+02 -.140E+02 0.430E+01 -.343E+01 0.907E+00 -.541E-06 0.636E-04 -.444E-04
-.442E+02 -.488E+02 -.465E+02 0.471E+02 0.500E+02 0.500E+02 -.331E+01 -.159E+01 -.397E+01 0.391E-04 0.415E-04 -.250E-04
0.467E+01 0.780E+02 -.374E+02 -.370E+01 -.831E+02 0.396E+02 -.122E+01 0.503E+01 -.222E+01 0.204E-04 -.557E-04 -.321E-04
0.432E+02 -.940E+01 -.693E+02 -.450E+02 0.128E+02 0.733E+02 0.179E+01 -.343E+01 -.406E+01 0.133E-04 -.161E-04 -.468E-04
0.689E+02 0.332E+02 0.350E+02 -.728E+02 -.337E+02 -.386E+02 0.392E+01 0.375E+00 0.384E+01 0.166E-04 -.301E-04 -.247E-04
0.427E+01 0.350E-01 0.264E+00 -.427E+01 -.356E-01 -.264E+00 0.113E-02 0.761E-03 -.262E-03 -.351E-05 -.833E-06 -.136E-05
-.602E+02 0.179E+02 0.675E+02 0.627E+02 -.195E+02 -.715E+02 -.262E+01 0.167E+01 0.448E+01 0.434E-04 -.712E-05 -.354E-04
-.776E+02 -.343E+02 -.351E+02 0.812E+02 0.369E+02 0.383E+02 -.347E+01 -.258E+01 -.353E+01 0.341E-04 -.271E-05 -.339E-04
0.858E+02 -.105E+02 0.158E+02 -.910E+02 0.962E+01 -.168E+02 0.541E+01 0.799E+00 0.958E+00 0.200E-04 0.108E-04 -.230E-04
0.209E+02 -.675E+02 -.468E+02 -.204E+02 0.713E+02 0.504E+02 -.514E+00 -.389E+01 -.387E+01 0.143E-04 0.186E-05 -.431E-04
0.125E+02 -.409E+02 0.614E+02 -.105E+02 0.424E+02 -.655E+02 -.232E+01 -.162E+01 0.457E+01 0.677E-05 0.105E-04 -.175E-04
-.846E+02 0.230E+03 -.306E+02 0.115E+03 -.247E+03 0.297E+02 -.309E+02 0.171E+02 0.768E+00 0.111E-03 -.108E-03 -.276E-03
-.228E+03 0.198E+03 -.778E+02 0.242E+03 -.228E+03 0.951E+02 -.145E+02 0.314E+02 -.178E+02 0.902E-04 0.102E-03 0.137E-03
0.164E+03 -.169E+01 -.125E+03 -.174E+03 -.191E+02 0.148E+03 0.103E+02 0.211E+02 -.234E+02 0.202E-03 0.712E-04 0.230E-03
-----------------------------------------------------------------------------------------------
0.269E+02 -.572E+02 0.341E+02 0.284E-13 0.711E-14 -.284E-13 -.269E+02 0.572E+02 -.341E+02 0.118E-02 0.587E-04 -.892E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.17028 9.59558 10.20736 -0.344596 -0.208499 0.424371
7.20920 11.42484 9.15657 0.671911 0.289744 0.047327
7.15362 12.67805 9.77491 -0.371692 -0.383986 0.044143
4.69118 7.66752 11.45471 -0.142692 -0.177376 0.195266
8.37109 10.48336 9.49826 0.032664 0.276555 0.073673
4.18468 11.57094 10.27219 0.083239 -0.039511 0.146468
6.69376 11.27139 8.18655 0.222065 0.203351 0.376153
6.30613 13.35502 9.58670 0.427826 -0.025620 -0.134773
7.83723 12.98572 10.59711 -0.367500 -0.422021 -0.422693
4.91898 6.67983 11.88561 -0.242012 -0.043157 -0.066420
4.33959 8.33680 12.25774 -0.080989 -0.067312 -0.065819
3.90570 7.58847 10.67889 0.043631 -0.092958 0.194576
24.64241 9.98279 9.69561 -0.000141 -0.000043 -0.000117
8.89996 10.13840 8.57981 -0.113370 -0.007492 0.411960
9.05964 11.00815 10.18743 0.120257 -0.012792 -0.366556
3.10763 11.40674 10.08011 0.171203 -0.040789 0.035442
4.29002 12.36068 11.04307 -0.016065 -0.033139 -0.274760
4.67222 11.89914 9.32309 -0.269197 -0.178804 0.444345
5.90691 8.13432 10.90506 -0.075451 -0.288152 -0.125198
7.85869 9.34478 10.25298 -0.432337 1.009228 -0.499049
4.74760 10.35846 10.79722 0.683245 0.242773 -0.438340
-----------------------------------------------------------------------------------
total drift: -0.004055 0.003996 -0.004720
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.2114205379 eV
energy without entropy= -111.2172184434 energy(sigma->0) = -111.21335317
d Force = 0.1773004E-01[ 0.156E-01, 0.199E-01] d Energy = 0.1776072E-01-0.307E-04
d Force =-0.7184622E+00[-0.430E+00,-0.101E+01] d Ewald =-0.7180270E+00-0.435E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.017761 1 .order -0.017730 -0.019909 -0.015551
(g-gl).g = 0.129E+00 g.g = 0.244E+00 gl.gl = 0.105E+00
g(Force) = 0.244E+00 g(Stress)= 0.000E+00 ortho =-0.321E-01
gamma = 1.22997
trial = 0.09727
opt step = 0.38908 (harmonic = 0.44445) maximal distance =0.10015805
next E = -111.239143 (d E = -0.04548)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.1976144E+00 (-0.8365787E+01)
number of electron 53.9999960 magnetization 1.9999998
augmentation part 2.3866369 magnetization 0.0476783
free energy = -0.111013798602E+03 energy without entropy= -0.111019596507E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2035323E+00 (-0.2300979E+00)
number of electron 53.9999960 magnetization 1.9999998
augmentation part 2.4064847 magnetization 0.0470249
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8095
0.8095
free energy = -0.111217330944E+03 energy without entropy= -0.111223128850E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 3) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) : 0.1960265E-02 (-0.4365432E-02)
number of electron 53.9999960 magnetization 1.9999998
augmentation part 2.3970708 magnetization 0.0477257
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1809
0.9125 1.4494
free energy = -0.111215370680E+03 energy without entropy= -0.111221168585E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.6781355E-02 (-0.3031846E-02)
number of electron 53.9999960 magnetization 1.9999998
augmentation part 2.3882657 magnetization 0.0486144
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2019
2.0598 0.8567 0.6893
free energy = -0.111208589325E+03 energy without entropy= -0.111214387230E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 5) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.8983349E-02 (-0.5953219E-03)
number of electron 53.9999960 magnetization 1.9999998
augmentation part 2.3904603 magnetization 0.0482585
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1948
2.2573 0.9402 0.9402 0.6416
free energy = -0.111217572674E+03 energy without entropy= -0.111223370579E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 6) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.3944695E-02 (-0.1903447E-03)
number of electron 53.9999960 magnetization 1.9999998
augmentation part 2.3929880 magnetization 0.0480466
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1479
2.3655 1.0010 1.0010 0.7318 0.6405
free energy = -0.111221517368E+03 energy without entropy= -0.111227315274E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 7) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.1787710E-02 (-0.1630759E-04)
number of electron 53.9999960 magnetization 1.9999997
augmentation part 2.3924845 magnetization 0.0481028
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1785
2.3796 1.1992 1.1992 0.8405 0.8405 0.6119
free energy = -0.111223305078E+03 energy without entropy= -0.111229102984E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 8) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2576788E-02 (-0.1161110E-04)
number of electron 53.9999960 magnetization 1.9999997
augmentation part 2.3925213 magnetization 0.0481299
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2029
2.5225 1.6660 1.1299 0.8965 0.8965 0.6912 0.6179
free energy = -0.111225881866E+03 energy without entropy= -0.111231679772E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 9) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1457004E-02 (-0.3250919E-05)
number of electron 53.9999960 magnetization 1.9999997
augmentation part 2.3926497 magnetization 0.0481349
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2059
2.5474 1.8625 0.9252 0.9252 1.0404 1.0404 0.6131 0.6933
free energy = -0.111227338870E+03 energy without entropy= -0.111233136776E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 10) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.9189808E-03 (-0.1407722E-05)
number of electron 53.9999960 magnetization 1.9999997
augmentation part 2.3927264 magnetization 0.0481274
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2099
2.5409 2.0751 1.2128 1.2128 0.8834 0.8834 0.7679 0.6137 0.6990
free energy = -0.111228257851E+03 energy without entropy= -0.111234055756E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 11) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.6457931E-03 (-0.6841003E-06)
number of electron 53.9999960 magnetization 1.9999997
augmentation part 2.3927633 magnetization 0.0481249
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2681
2.5312 2.5312 1.4364 1.4364 0.9005 0.9005 0.8885 0.7795 0.6537 0.6228
free energy = -0.111228903644E+03 energy without entropy= -0.111234701550E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 12) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.7576470E-03 (-0.1438144E-05)
number of electron 53.9999960 magnetization 1.9999997
augmentation part 2.3927644 magnetization 0.0481318
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3474
3.5972 2.5460 1.6998 1.2228 0.9508 0.9508 0.9432 0.9432 0.6979 0.6175
0.6521
free energy = -0.111229661291E+03 energy without entropy= -0.111235459197E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 13) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2861496E-03 (-0.5589768E-06)
number of electron 53.9999960 magnetization 1.9999996
augmentation part 2.3927120 magnetization 0.0481367
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3868
4.1520 2.5138 1.5355 1.5355 1.0983 1.0983 0.9343 0.9343 0.8742 0.7053
0.6213 0.6385
free energy = -0.111229947441E+03 energy without entropy= -0.111235745346E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 14) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1588588E-03 (-0.3043270E-06)
number of electron 53.9999960 magnetization 1.9999996
augmentation part 2.3926916 magnetization 0.0481382
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4221
4.7703 2.4855 1.8394 1.4287 1.4287 0.9822 0.9822 0.9160 0.9160 0.7809
0.6271 0.6271 0.7034
free energy = -0.111230106300E+03 energy without entropy= -0.111235904205E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 15) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.7998499E-04 (-0.1254848E-06)
number of electron 53.9999960 magnetization 1.9999996
augmentation part 2.3926993 magnetization 0.0481379
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4733
5.4126 2.5378 2.0985 1.3642 1.3642 1.2131 1.2131 0.9162 0.9162 0.9290
0.7467 0.6621 0.6168 0.6355
free energy = -0.111230186285E+03 energy without entropy= -0.111235984190E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 16) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.2837290E-04 (-0.8846401E-07)
number of electron 53.9999960 magnetization 1.9999996
augmentation part 2.3927154 magnetization 0.0481357
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5253
6.0472 2.6155 2.3811 1.6097 1.6097 1.0998 1.0998 0.9291 0.9291 0.9585
0.9585 0.7340 0.6616 0.6229 0.6229
free energy = -0.111230214658E+03 energy without entropy= -0.111236012563E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 17) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.5984229E-04 (-0.7052950E-07)
number of electron 53.9999960 magnetization 1.9999996
augmentation part 2.3927239 magnetization 0.0481350
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5592
6.5731 3.0039 2.5135 1.5992 1.5992 1.1536 1.1536 0.9221 0.9221 1.0387
1.0387 0.7866 0.7444 0.6531 0.6226 0.6226
free energy = -0.111230274500E+03 energy without entropy= -0.111236072405E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 18) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1402633E-04 (-0.2822008E-07)
number of electron 53.9999960 magnetization 1.9999996
augmentation part 2.3927212 magnetization 0.0481357
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5834
7.0592 3.3276 2.5099 1.6935 1.3254 1.3254 0.9333 0.9333 1.1859 1.1859
1.1667 0.8614 0.8270 0.6948 0.6432 0.6164 0.6289
free energy = -0.111230288526E+03 energy without entropy= -0.111236086432E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 19) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.5757825E-05 (-0.1414399E-07)
number of electron 53.9999960 magnetization 1.9999996
augmentation part 2.3927212 magnetization 0.0481357
free energy = -0.111230294284E+03 energy without entropy= -0.111236092189E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.1306 2 -59.3200 3 -59.0747 4 -59.2798 5 -59.8928
6 -59.7008 7 -42.4393 8 -42.2311 9 -42.1812 10 -41.6016
11 -41.5078 12 -41.6170 13 -17.3758 14 -41.8952 15 -41.8835
16 -41.9395 17 -41.9116 18 -41.9821 19 -80.2670 20 -80.2965
21 -80.4436
E-fermi : -4.0974 XC(G=0): -0.2548 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4889 1.00000
2 -24.8476 1.00000
3 -24.6021 1.00000
4 -19.4997 1.00000
5 -16.8843 1.00000
6 -16.7300 1.00000
7 -16.2496 1.00000
8 -14.4229 1.00000
9 -12.7060 1.00000
10 -12.1366 1.00000
11 -11.7376 1.00000
12 -11.3516 1.00000
13 -10.9349 1.00000
14 -10.8881 1.00000
15 -10.6908 1.00000
16 -10.2868 1.00000
17 -9.9398 1.00000
18 -9.7714 1.00000
19 -9.5333 1.00000
20 -8.2986 1.00000
21 -7.5922 1.00000
22 -7.5309 1.00000
23 -7.4969 1.00000
24 -7.2151 1.00000
25 -6.9397 1.00000
26 -6.6149 1.00000
27 -6.3917 1.00000
28 -4.2658 1.00000
29 -2.1182 -0.00000
30 -0.5667 -0.00000
31 -0.3265 -0.00000
32 -0.1997 -0.00000
33 -0.0976 -0.00000
34 0.0363 -0.00000
35 0.1292 -0.00000
36 0.2078 -0.00000
37 0.2762 -0.00000
38 0.3131 -0.00000
39 0.3166 -0.00000
40 0.3443 -0.00000
41 0.3695 -0.00000
42 0.4002 -0.00000
43 0.4152 -0.00000
44 0.4404 -0.00000
45 0.5146 -0.00000
46 0.5364 -0.00000
47 0.5534 -0.00000
48 0.5667 -0.00000
49 0.6149 -0.00000
50 0.6338 -0.00000
51 0.6646 -0.00000
52 0.6820 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4096 1.00000
2 -24.7445 1.00000
3 -24.5057 1.00000
4 -19.4121 1.00000
5 -16.8436 1.00000
6 -16.6844 1.00000
7 -16.1644 1.00000
8 -14.2905 1.00000
9 -12.6297 1.00000
10 -12.0809 1.00000
11 -11.6875 1.00000
12 -11.2453 1.00000
13 -10.9072 1.00000
14 -10.8372 1.00000
15 -10.6611 1.00000
16 -10.2594 1.00000
17 -9.9163 1.00000
18 -9.7252 1.00000
19 -9.4484 1.00000
20 -8.1069 1.00000
21 -7.4733 1.00000
22 -7.3573 1.00000
23 -7.0694 1.00000
24 -6.7295 1.00000
25 -6.5527 1.00000
26 -6.3377 1.00000
27 -3.0967 -0.00000
28 -1.4597 -0.00000
29 -0.5060 -0.00000
30 -0.2753 -0.00000
31 -0.1528 -0.00000
32 -0.0192 -0.00000
33 0.1144 -0.00000
34 0.1902 -0.00000
35 0.2236 -0.00000
36 0.3140 -0.00000
37 0.3421 -0.00000
38 0.3994 -0.00000
39 0.4134 -0.00000
40 0.4363 -0.00000
41 0.4835 -0.00000
42 0.5202 -0.00000
43 0.5301 -0.00000
44 0.5649 -0.00000
45 0.5815 -0.00000
46 0.5982 -0.00000
47 0.6562 -0.00000
48 0.6656 -0.00000
49 0.6806 -0.00000
50 0.7157 -0.00000
51 0.7383 -0.00000
52 0.7700 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.685 27.472 0.010 -0.004 0.002 0.018 -0.008 0.004
27.472 38.344 0.013 -0.006 0.003 0.025 -0.011 0.005
0.010 0.013 4.363 0.000 0.002 8.139 0.000 0.004
-0.004 -0.006 0.000 4.367 0.002 0.000 8.147 0.003
0.002 0.003 0.002 0.002 4.358 0.004 0.003 8.131
0.018 0.025 8.139 0.000 0.004 15.195 0.000 0.008
-0.008 -0.011 0.000 8.147 0.003 0.000 15.209 0.005
0.004 0.005 0.004 0.003 8.131 0.008 0.005 15.179
pseudopotential strength for first ion, spin component: 2
19.627 27.391 0.006 0.014 0.005 0.012 0.027 0.008
27.391 38.232 0.009 0.020 0.006 0.016 0.037 0.012
0.006 0.009 4.340 0.001 0.001 8.098 0.002 0.001
0.014 0.020 0.001 4.333 -0.001 0.002 8.085 -0.002
0.005 0.006 0.001 -0.001 4.340 0.001 -0.002 8.098
0.012 0.016 8.098 0.002 0.001 15.119 0.005 0.002
0.027 0.037 0.002 8.085 -0.002 0.005 15.095 -0.004
0.008 0.012 0.001 -0.002 8.098 0.002 -0.004 15.118
total augmentation occupancy for first ion, spin component: 1
9.275 -4.802 -1.833 2.191 0.174 0.709 -0.773 -0.062
-4.802 2.846 1.145 -1.482 -0.123 -0.409 0.452 0.039
-1.833 1.145 4.783 -0.934 -0.448 -1.523 0.327 0.170
2.191 -1.482 -0.934 2.601 -0.737 0.324 -0.653 0.280
0.174 -0.123 -0.448 -0.737 5.278 0.170 0.281 -1.696
0.709 -0.409 -1.523 0.324 0.170 0.512 -0.123 -0.063
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-0.062 0.039 0.170 0.280 -1.696 -0.063 -0.103 0.572
total augmentation occupancy for first ion, spin component: 2
0.538 -0.393 -0.032 0.044 0.007 -0.002 0.027 0.002
-0.393 0.383 0.078 -0.256 -0.035 -0.002 0.002 0.002
-0.032 0.078 0.108 -0.102 -0.014 -0.032 0.006 0.004
0.044 -0.256 -0.102 0.444 0.044 0.005 -0.041 0.001
0.007 -0.035 -0.014 0.044 0.098 0.004 0.002 -0.042
-0.002 -0.002 -0.032 0.005 0.004 0.011 -0.001 -0.002
0.027 0.002 0.006 -0.041 0.002 -0.001 0.007 -0.002
0.002 0.002 0.004 0.001 -0.042 -0.002 -0.002 0.016
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1259.63730 2585.21745 652.21334 82.36417 -673.39808 -531.80135
Hartree 1794.25886 3074.07756 1543.84175 103.66716 -528.02387 -435.60139
E(xc) -213.78714 -213.64991 -214.66207 -0.19273 -0.19228 -0.02967
Local -3614.70012 -6220.03978 -2776.01795 -185.48150 1190.17604 963.24163
n-local -86.50323 -87.28795 -92.61209 0.65041 -5.51859 -3.10157
augment 13.46123 13.80273 15.07136 -0.11889 1.62047 0.88533
Kinetic 841.85088 843.15852 864.75299 2.49199 13.38712 4.70115
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.8380594 -3.7772416 -6.4685264 3.3806136 -1.9491897 -1.7058583
in kB -0.6459524 -0.5043176 -0.8636439 0.4513619 -0.2602456 -0.2277573
external PRESSURE = -0.6713046 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.181E+02 0.514E+00 0.887E+02 -.188E+02 -.502E+01 -.891E+02 0.352E+00 0.471E+01 0.918E+00 0.941E-04 0.309E-05 -.999E-05
-.177E+02 -.674E+02 0.143E+03 0.183E+02 0.673E+02 -.143E+03 0.107E+00 0.578E+00 0.712E+00 -.408E-04 -.349E-05 0.256E-04
-.433E+02 -.211E+03 -.166E+02 0.441E+02 0.212E+03 0.160E+02 -.105E+01 -.141E+01 0.699E+00 -.156E-04 0.381E-04 0.962E-05
0.158E+03 0.154E+03 -.932E+02 -.164E+03 -.156E+03 0.962E+02 0.582E+01 0.215E+01 -.294E+01 -.577E-04 -.212E-04 -.464E-05
-.207E+03 -.371E+02 0.920E+02 0.211E+03 0.409E+02 -.948E+02 -.362E+01 -.344E+01 0.276E+01 -.327E-04 -.150E-03 0.115E-03
0.160E+03 -.153E+03 0.394E+02 -.162E+03 0.158E+03 -.416E+02 0.249E+01 -.530E+01 0.243E+01 -.140E-04 0.571E-04 -.377E-04
0.220E+02 -.541E+01 0.835E+02 -.244E+02 0.478E+01 -.879E+02 0.263E+01 0.770E+00 0.476E+01 -.101E-04 0.112E-05 -.106E-04
0.333E+02 -.697E+02 0.106E+02 -.372E+02 0.730E+02 -.115E+02 0.433E+01 -.341E+01 0.682E+00 -.360E-05 0.647E-05 -.610E-05
-.450E+02 -.487E+02 -.459E+02 0.478E+02 0.497E+02 0.493E+02 -.335E+01 -.153E+01 -.386E+01 -.108E-05 0.211E-05 -.782E-05
0.436E+01 0.783E+02 -.374E+02 -.335E+01 -.835E+02 0.396E+02 -.127E+01 0.507E+01 -.224E+01 -.368E-05 -.140E-04 -.989E-05
0.431E+02 -.913E+01 -.693E+02 -.450E+02 0.126E+02 0.733E+02 0.178E+01 -.347E+01 -.409E+01 0.252E-05 -.254E-05 -.163E-04
0.690E+02 0.329E+02 0.352E+02 -.729E+02 -.333E+02 -.388E+02 0.393E+01 0.364E+00 0.385E+01 0.205E-05 -.539E-05 -.255E-05
0.427E+01 0.352E-01 0.267E+00 -.427E+01 -.358E-01 -.267E+00 0.104E-02 0.730E-03 -.330E-03 -.134E-05 -.587E-06 -.247E-06
-.591E+02 0.206E+02 0.674E+02 0.614E+02 -.224E+02 -.712E+02 -.251E+01 0.184E+01 0.440E+01 0.889E-05 -.169E-04 -.514E-05
-.784E+02 -.349E+02 -.328E+02 0.819E+02 0.375E+02 0.357E+02 -.349E+01 -.264E+01 -.337E+01 0.215E-05 -.933E-05 0.106E-04
0.852E+02 -.967E+01 0.175E+02 -.904E+02 0.875E+01 -.184E+02 0.537E+01 0.835E+00 0.107E+01 0.149E-04 0.617E-05 -.140E-05
0.220E+02 -.689E+02 -.439E+02 -.216E+02 0.729E+02 0.473E+02 -.427E+00 -.406E+01 -.368E+01 0.215E-05 -.625E-05 -.173E-04
0.124E+02 -.376E+02 0.624E+02 -.104E+02 0.388E+02 -.664E+02 -.239E+01 -.132E+01 0.456E+01 -.474E-05 0.497E-05 0.455E-05
-.845E+02 0.233E+03 -.243E+02 0.115E+03 -.251E+03 0.237E+02 -.309E+02 0.173E+02 0.671E+00 0.226E-04 0.601E-04 0.510E-04
-.228E+03 0.187E+03 -.936E+02 0.242E+03 -.216E+03 0.113E+03 -.149E+02 0.297E+02 -.204E+02 0.377E-04 -.136E-03 -.763E-04
0.159E+03 -.930E+01 -.143E+03 -.168E+03 -.913E+01 0.168E+03 0.945E+01 0.188E+02 -.261E+02 -.135E-04 0.115E-04 -.219E-03
-----------------------------------------------------------------------------------------------
0.276E+02 -.556E+02 0.392E+02 -.853E-13 -.210E-12 0.000E+00 -.276E+02 0.556E+02 -.392E+02 -.116E-04 -.175E-03 -.208E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.14754 9.57106 10.19951 -0.361684 0.200566 0.547569
7.21485 11.44313 9.12791 0.699051 0.524241 0.256534
7.14309 12.66728 9.78458 -0.266024 -0.331745 0.065517
4.69083 7.65587 11.45054 -0.144261 -0.162485 0.124635
8.35386 10.48794 9.49670 0.296180 0.397148 -0.001538
4.20350 11.57981 10.26852 0.222077 -0.274133 0.153963
6.67967 11.29003 8.17058 0.189724 0.140623 0.389673
6.28674 13.34697 9.63669 0.488685 -0.073133 -0.201627
7.84749 12.96820 10.59965 -0.487904 -0.493196 -0.512593
4.92399 6.67268 11.87907 -0.256490 -0.155952 -0.018574
4.34576 8.32622 12.25253 -0.100051 -0.031503 -0.023393
3.90456 7.57897 10.67596 0.018673 -0.117114 0.205109
24.64300 9.98357 9.69469 0.000063 0.000154 0.000974
8.86860 10.10104 8.58143 -0.147422 0.038196 0.526373
9.05727 11.03294 10.16056 0.088635 -0.085089 -0.462280
3.13099 11.40652 10.05547 0.196509 -0.083595 0.100132
4.29226 12.40640 11.00329 0.004479 -0.094916 -0.302770
4.71276 11.85349 9.30811 -0.358713 -0.153132 0.602558
5.90367 8.12114 10.89324 -0.135137 -0.617258 0.028454
7.84669 9.39198 10.30963 -0.703013 0.964272 -0.611909
4.76938 10.38575 10.87233 0.756623 0.408050 -0.866806
-----------------------------------------------------------------------------------
total drift: -0.008646 -0.000491 -0.030576
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.2302942840 eV
energy without entropy= -111.2360921894 energy(sigma->0) = -111.23222692
d Force = 0.1650914E-01[-0.136E-01, 0.467E-01] d Energy = 0.1887375E-01-0.236E-02
d Force = 0.1248322E+01[ 0.379E+01,-0.129E+01] d Ewald = 0.1265702E+01-0.174E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3674214E-01 (-0.6886648E+00)
number of electron 53.9999979 magnetization 1.9999996
augmentation part 2.3961160 magnetization 0.0479933
free energy = -0.111267030668E+03 energy without entropy= -0.111272828574E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 2) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1450527E-01 (-0.1543470E-01)
number of electron 53.9999979 magnetization 1.9999996
augmentation part 2.3975811 magnetization 0.0479775
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8904
0.8904
free energy = -0.111281535938E+03 energy without entropy= -0.111287333844E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 3) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.7715803E-03 (-0.3166071E-03)
number of electron 53.9999979 magnetization 1.9999996
augmentation part 2.3972386 magnetization 0.0477592
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1892
0.8971 1.4813
free energy = -0.111282307519E+03 energy without entropy= -0.111288105424E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.1520834E-02 (-0.1787707E-03)
number of electron 53.9999979 magnetization 1.9999997
augmentation part 2.3971396 magnetization 0.0476698
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2338
2.1241 0.9506 0.6268
free energy = -0.111280786684E+03 energy without entropy= -0.111286584590E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1897051E-02 (-0.3993250E-04)
number of electron 53.9999979 magnetization 1.9999997
augmentation part 2.3970867 magnetization 0.0476879
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1769
2.2367 0.9186 0.9186 0.6338
free energy = -0.111282683736E+03 energy without entropy= -0.111288481641E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 6) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.6003810E-03 (-0.1354854E-04)
number of electron 53.9999979 magnetization 1.9999997
augmentation part 2.3970233 magnetization 0.0477245
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1864
2.3741 1.1198 1.1198 0.6902 0.6282
free energy = -0.111283284117E+03 energy without entropy= -0.111289082022E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 7) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.4577956E-03 (-0.1588728E-05)
number of electron 53.9999979 magnetization 1.9999997
augmentation part 2.3970623 magnetization 0.0477344
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1868
2.3673 1.2450 1.2450 0.8280 0.8280 0.6074
free energy = -0.111283741912E+03 energy without entropy= -0.111289539818E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 8) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.4719470E-03 (-0.1543573E-05)
number of electron 53.9999979 magnetization 1.9999997
augmentation part 2.3971261 magnetization 0.0477394
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2019
2.4848 1.6368 1.1887 0.9078 0.9078 0.6191 0.6687
free energy = -0.111284213859E+03 energy without entropy= -0.111290011765E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 9) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2743585E-03 (-0.2864725E-06)
number of electron 53.9999979 magnetization 1.9999997
augmentation part 2.3971125 magnetization 0.0477418
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1933
2.5189 1.6936 1.2413 0.9561 0.9561 0.8929 0.6801 0.6072
free energy = -0.111284488218E+03 energy without entropy= -0.111290286123E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 10) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1992576E-03 (-0.1426313E-06)
number of electron 53.9999979 magnetization 1.9999997
augmentation part 2.3971054 magnetization 0.0477411
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2382
2.5051 2.1410 1.3011 1.3011 0.9134 0.9134 0.7896 0.6084 0.6706
free energy = -0.111284687475E+03 energy without entropy= -0.111290485381E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 11) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1886485E-03 (-0.1364884E-06)
number of electron 53.9999979 magnetization 1.9999997
augmentation part 2.3971081 magnetization 0.0477391
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3028
2.7696 2.5739 1.4540 1.4540 0.9288 0.9288 0.8497 0.8051 0.6155 0.6488
free energy = -0.111284876124E+03 energy without entropy= -0.111290674029E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 12) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.1493437E-03 (-0.1519575E-06)
number of electron 53.9999979 magnetization 1.9999997
augmentation part 2.3971100 magnetization 0.0477368
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3640
3.6036 2.5413 1.5133 1.5133 0.9602 0.9602 0.9751 0.9751 0.7037 0.6132
0.6449
free energy = -0.111285025468E+03 energy without entropy= -0.111290823373E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 13) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.6754049E-04 (-0.8761665E-07)
number of electron 53.9999979 magnetization 1.9999997
augmentation part 2.3971113 magnetization 0.0477361
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4042
4.2456 2.5392 1.6019 1.6019 0.9453 0.9453 1.2073 1.0222 0.8137 0.6791
0.6134 0.6355
free energy = -0.111285093008E+03 energy without entropy= -0.111290890913E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 14) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3441602E-04 (-0.5180084E-07)
number of electron 53.9999979 magnetization 1.9999998
augmentation part 2.3971123 magnetization 0.0477359
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4603
4.9183 2.5093 2.0506 1.4739 1.4739 0.9872 0.9872 0.9468 0.9468 0.7916
0.6542 0.6145 0.6297
free energy = -0.111285127424E+03 energy without entropy= -0.111290925330E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 15) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1769054E-04 (-0.2674340E-07)
number of electron 53.9999979 magnetization 1.9999998
augmentation part 2.3971126 magnetization 0.0477353
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4925
5.4528 2.5295 2.1646 1.5447 1.5447 0.9639 0.9639 1.0771 1.0771 0.9371
0.7539 0.6444 0.6090 0.6323
free energy = -0.111285145115E+03 energy without entropy= -0.111290943020E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 16) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.9560187E-05 (-0.1428255E-07)
number of electron 53.9999979 magnetization 1.9999998
augmentation part 2.3971126 magnetization 0.0477353
free energy = -0.111285154675E+03 energy without entropy= -0.111290952580E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.1086 2 -59.3121 3 -59.0660 4 -59.2790 5 -59.8872
6 -59.7017 7 -42.4311 8 -42.2552 9 -42.1952 10 -41.6185
11 -41.5214 12 -41.6307 13 -17.9638 14 -41.9112 15 -41.9151
16 -41.9358 17 -41.9226 18 -41.9987 19 -80.2701 20 -80.3078
21 -80.4549
E-fermi : -4.0882 XC(G=0): -0.2508 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5050 1.00000
2 -24.8748 1.00000
3 -24.6317 1.00000
4 -19.5324 1.00000
5 -16.8972 1.00000
6 -16.7469 1.00000
7 -16.2660 1.00000
8 -14.4243 1.00000
9 -12.7198 1.00000
10 -12.1607 1.00000
11 -11.7565 1.00000
12 -11.3678 1.00000
13 -10.9446 1.00000
14 -10.9060 1.00000
15 -10.7092 1.00000
16 -10.3062 1.00000
17 -9.9593 1.00000
18 -9.8044 1.00000
19 -9.5323 1.00000
20 -8.3024 1.00000
21 -7.6038 1.00000
22 -7.5309 1.00000
23 -7.4925 1.00000
24 -7.2009 1.00000
25 -6.9564 1.00000
26 -6.6209 1.00000
27 -6.4068 1.00000
28 -4.2565 1.00000
29 -2.0777 -0.00000
30 -0.5616 -0.00000
31 -0.3060 -0.00000
32 -0.1984 -0.00000
33 -0.0925 -0.00000
34 0.0407 -0.00000
35 0.1572 -0.00000
36 0.2103 -0.00000
37 0.2797 -0.00000
38 0.3137 -0.00000
39 0.3224 -0.00000
40 0.3464 -0.00000
41 0.3763 -0.00000
42 0.3976 -0.00000
43 0.4123 -0.00000
44 0.4457 -0.00000
45 0.5163 -0.00000
46 0.5399 -0.00000
47 0.5573 -0.00000
48 0.5750 -0.00000
49 0.6195 -0.00000
50 0.6386 -0.00000
51 0.6752 -0.00000
52 0.6872 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4225 1.00000
2 -24.7703 1.00000
3 -24.5335 1.00000
4 -19.4514 1.00000
5 -16.8563 1.00000
6 -16.7032 1.00000
7 -16.1890 1.00000
8 -14.2974 1.00000
9 -12.6419 1.00000
10 -12.1064 1.00000
11 -11.7058 1.00000
12 -11.2639 1.00000
13 -10.9162 1.00000
14 -10.8518 1.00000
15 -10.6792 1.00000
16 -10.2798 1.00000
17 -9.9362 1.00000
18 -9.7597 1.00000
19 -9.4498 1.00000
20 -8.1058 1.00000
21 -7.4845 1.00000
22 -7.3511 1.00000
23 -7.0674 1.00000
24 -6.7477 1.00000
25 -6.5569 1.00000
26 -6.3503 1.00000
27 -3.0691 -0.00000
28 -1.4461 -0.00000
29 -0.5025 -0.00000
30 -0.2548 -0.00000
31 -0.1524 -0.00000
32 -0.0162 -0.00000
33 0.1231 -0.00000
34 0.2155 -0.00000
35 0.2323 -0.00000
36 0.3242 -0.00000
37 0.3498 -0.00000
38 0.3979 -0.00000
39 0.4115 -0.00000
40 0.4347 -0.00000
41 0.4901 -0.00000
42 0.5213 -0.00000
43 0.5337 -0.00000
44 0.5745 -0.00000
45 0.5940 -0.00000
46 0.6002 -0.00000
47 0.6567 -0.00000
48 0.6636 -0.00000
49 0.7006 -0.00000
50 0.7218 -0.00000
51 0.7507 -0.00000
52 0.7771 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.684 27.471 0.010 -0.004 0.002 0.018 -0.007 0.004
27.471 38.342 0.014 -0.006 0.003 0.025 -0.010 0.005
0.010 0.014 4.363 -0.000 0.002 8.140 -0.000 0.004
-0.004 -0.006 -0.000 4.367 0.002 -0.000 8.147 0.003
0.002 0.003 0.002 0.002 4.358 0.004 0.003 8.131
0.018 0.025 8.140 -0.000 0.004 15.196 -0.000 0.007
-0.007 -0.010 -0.000 8.147 0.003 -0.000 15.210 0.005
0.004 0.005 0.004 0.003 8.131 0.007 0.005 15.181
pseudopotential strength for first ion, spin component: 2
19.625 27.388 0.007 0.015 0.005 0.012 0.029 0.009
27.388 38.228 0.009 0.021 0.007 0.017 0.040 0.012
0.007 0.009 4.340 0.001 0.001 8.098 0.002 0.001
0.015 0.021 0.001 4.333 -0.001 0.002 8.084 -0.003
0.005 0.007 0.001 -0.001 4.340 0.001 -0.003 8.097
0.012 0.017 8.098 0.002 0.001 15.119 0.004 0.002
0.029 0.040 0.002 8.084 -0.003 0.004 15.093 -0.005
0.009 0.012 0.001 -0.003 8.097 0.002 -0.005 15.117
total augmentation occupancy for first ion, spin component: 1
9.326 -4.832 -1.791 2.237 0.186 0.693 -0.788 -0.065
-4.832 2.863 1.117 -1.513 -0.133 -0.400 0.461 0.042
-1.791 1.117 4.815 -0.896 -0.452 -1.536 0.314 0.172
2.237 -1.513 -0.896 2.618 -0.729 0.311 -0.657 0.278
0.186 -0.133 -0.452 -0.729 5.291 0.172 0.279 -1.701
0.693 -0.400 -1.536 0.311 0.172 0.517 -0.118 -0.064
-0.788 0.461 0.314 -0.657 0.279 -0.118 0.195 -0.102
-0.065 0.042 0.172 0.278 -1.701 -0.064 -0.102 0.574
total augmentation occupancy for first ion, spin component: 2
0.548 -0.398 -0.030 0.045 0.007 -0.002 0.027 0.003
-0.398 0.387 0.075 -0.264 -0.038 -0.002 0.003 0.002
-0.030 0.075 0.109 -0.100 -0.015 -0.033 0.007 0.004
0.045 -0.264 -0.100 0.464 0.050 0.005 -0.043 0.000
0.007 -0.038 -0.015 0.050 0.102 0.004 0.001 -0.043
-0.002 -0.002 -0.033 0.005 0.004 0.012 -0.001 -0.002
0.027 0.003 0.007 -0.043 0.001 -0.001 0.007 -0.002
0.003 0.002 0.004 0.000 -0.043 -0.002 -0.002 0.017
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1255.35641 2587.09943 660.31773 84.73424 -670.01814 -531.91581
Hartree 1791.04531 3076.26014 1549.95706 106.89748 -526.56786 -435.54691
E(xc) -213.90615 -213.77266 -214.76964 -0.19990 -0.18383 -0.02996
Local -3607.09470 -6224.05795 -2790.11115 -191.42335 1185.41378 963.15918
n-local -86.65882 -87.51933 -92.71259 0.61512 -5.50773 -3.08774
augment 13.46421 13.83789 15.05587 -0.10505 1.62071 0.88343
Kinetic 842.42798 844.01179 865.26728 2.98660 13.27446 4.83453
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.4216097 -3.1965408 -6.0512917 3.5051336 -1.9686195 -1.7032964
in kB -0.5903502 -0.4267854 -0.8079369 0.4679871 -0.2628398 -0.2274152
external PRESSURE = -0.6083575 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.190E+02 0.272E+01 0.903E+02 -.198E+02 -.721E+01 -.908E+02 0.463E+00 0.467E+01 0.991E+00 0.127E-03 0.431E-05 -.743E-05
-.191E+02 -.671E+02 0.145E+03 0.197E+02 0.670E+02 -.146E+03 0.282E-01 0.585E+00 0.711E+00 0.633E-04 0.337E-04 0.816E-05
-.421E+02 -.212E+03 -.177E+02 0.428E+02 0.213E+03 0.172E+02 -.920E+00 -.131E+01 0.635E+00 0.431E-04 0.321E-04 -.114E-04
0.158E+03 0.153E+03 -.933E+02 -.164E+03 -.155E+03 0.964E+02 0.583E+01 0.215E+01 -.297E+01 0.401E-04 -.491E-04 0.239E-04
-.208E+03 -.358E+02 0.932E+02 0.212E+03 0.396E+02 -.961E+02 -.370E+01 -.339E+01 0.281E+01 0.454E-04 -.267E-04 0.492E-04
0.161E+03 -.152E+03 0.398E+02 -.163E+03 0.157E+03 -.421E+02 0.249E+01 -.529E+01 0.250E+01 0.107E-04 0.109E-03 -.271E-04
0.223E+02 -.532E+01 0.834E+02 -.248E+02 0.466E+01 -.877E+02 0.267E+01 0.776E+00 0.472E+01 0.118E-04 0.103E-04 0.464E-05
0.333E+02 -.700E+02 0.102E+02 -.373E+02 0.734E+02 -.110E+02 0.434E+01 -.345E+01 0.640E+00 0.916E-05 0.151E-04 -.722E-05
-.454E+02 -.488E+02 -.460E+02 0.483E+02 0.499E+02 0.494E+02 -.340E+01 -.153E+01 -.387E+01 0.807E-05 0.345E-05 -.122E-04
0.434E+01 0.784E+02 -.374E+02 -.332E+01 -.837E+02 0.397E+02 -.128E+01 0.510E+01 -.224E+01 0.137E-04 -.269E-04 0.104E-04
0.431E+02 -.923E+01 -.692E+02 -.450E+02 0.127E+02 0.733E+02 0.177E+01 -.349E+01 -.410E+01 0.127E-05 -.448E-05 0.112E-04
0.691E+02 0.327E+02 0.352E+02 -.731E+02 -.332E+02 -.389E+02 0.394E+01 0.362E+00 0.386E+01 0.596E-06 -.993E-05 0.542E-05
0.427E+01 0.352E-01 0.267E+00 -.427E+01 -.358E-01 -.267E+00 0.104E-02 0.729E-03 -.341E-03 0.444E-05 0.146E-06 0.533E-06
-.589E+02 0.216E+02 0.675E+02 0.613E+02 -.235E+02 -.714E+02 -.249E+01 0.192E+01 0.441E+01 0.207E-04 0.281E-05 0.924E-05
-.789E+02 -.351E+02 -.323E+02 0.826E+02 0.377E+02 0.353E+02 -.354E+01 -.269E+01 -.336E+01 0.123E-04 -.480E-05 -.361E-05
0.852E+02 -.949E+01 0.178E+02 -.903E+02 0.855E+01 -.188E+02 0.535E+01 0.831E+00 0.110E+01 -.389E-05 0.209E-04 0.325E-05
0.224E+02 -.695E+02 -.431E+02 -.220E+02 0.735E+02 0.464E+02 -.395E+00 -.413E+01 -.362E+01 -.543E-06 0.166E-04 -.550E-05
0.124E+02 -.370E+02 0.629E+02 -.103E+02 0.382E+02 -.670E+02 -.242E+01 -.127E+01 0.461E+01 0.825E-05 0.160E-04 0.211E-05
-.852E+02 0.233E+03 -.223E+02 0.116E+03 -.251E+03 0.214E+02 -.309E+02 0.175E+02 0.901E+00 0.115E-03 -.512E-04 0.725E-05
-.227E+03 0.185E+03 -.972E+02 0.241E+03 -.213E+03 0.118E+03 -.149E+02 0.293E+02 -.209E+02 0.656E-04 0.886E-04 0.362E-04
0.158E+03 -.105E+02 -.148E+03 -.166E+03 -.729E+01 0.173E+03 0.918E+01 0.182E+02 -.267E+02 0.103E-03 0.772E-04 0.516E-04
-----------------------------------------------------------------------------------------------
0.279E+02 -.548E+02 0.399E+02 0.568E-13 -.153E-12 -.284E-13 -.279E+02 0.548E+02 -.399E+02 0.699E-03 0.257E-03 0.149E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.13895 9.56624 10.20159 -0.320421 0.174083 0.472541
7.22155 11.45179 9.12244 0.628460 0.475721 0.127211
7.13838 12.66201 9.78756 -0.198581 -0.217993 0.087888
4.68966 7.65164 11.45041 -0.135802 -0.157374 0.113248
8.35164 10.49210 9.49629 0.221544 0.408638 -0.044708
4.21002 11.58004 10.26872 0.178239 -0.266867 0.138856
6.67746 11.29589 8.16939 0.200071 0.118218 0.426588
6.28541 13.34434 9.64807 0.429334 -0.052600 -0.232286
7.84648 12.95998 10.59645 -0.443516 -0.464403 -0.429824
4.92335 6.66967 11.87724 -0.264966 -0.201174 0.013915
4.34660 8.32325 12.25101 -0.106518 -0.019354 0.001227
3.90441 7.57564 10.67674 -0.023051 -0.126841 0.178797
24.64315 9.98377 9.69446 0.000076 0.000130 0.000757
8.85941 10.09169 8.58581 -0.110916 0.030546 0.470324
9.05732 11.03870 10.15016 0.170868 -0.049931 -0.393183
3.13849 11.40584 10.04987 0.199423 -0.112706 0.128314
4.29287 12.41748 10.99075 0.017858 -0.102807 -0.271445
4.72052 11.84057 9.30878 -0.328205 -0.107314 0.533854
5.90181 8.11311 10.89040 -0.089646 -0.559219 0.031298
7.83831 9.41140 10.31965 -0.721377 0.851653 -0.533416
4.78068 10.39586 10.88520 0.697124 0.379596 -0.819954
-----------------------------------------------------------------------------------
total drift: -0.008935 0.000109 -0.027227
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.2851546749 eV
energy without entropy= -111.2909525802 energy(sigma->0) = -111.28708731
d Force = 0.5488127E-01[ 0.515E-01, 0.582E-01] d Energy = 0.5486039E-01 0.209E-04
d Force =-0.5705054E+01[-0.556E+01,-0.585E+01] d Ewald =-0.5705346E+01 0.292E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.054860 1 .order -0.054881 -0.058243 -0.051519
(g-gl).g = 0.118E+00 g.g = 0.397E+00 gl.gl = 0.244E+00
g(Force) = 0.397E+00 g(Stress)= 0.000E+00 ortho =-0.467E-01
gamma = 0.48360
trial = 0.15563
opt step = 0.62253 (harmonic = 1.34808) maximal distance =0.07766075
next E = -111.482544 (d E = -0.25225)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.2434138E-01 (-0.6188333E+01)
number of electron 54.0000028 magnetization 1.9999998
augmentation part 2.4047920 magnetization 0.0470806
free energy = -0.111260803732E+03 energy without entropy= -0.111266601638E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 2) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1354599E+00 (-0.1522342E+00)
number of electron 54.0000028 magnetization 1.9999998
augmentation part 2.4167452 magnetization 0.0468651
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8460
0.8460
free energy = -0.111396263678E+03 energy without entropy= -0.111402061583E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.1282622E-02 (-0.3036028E-02)
number of electron 54.0000028 magnetization 1.9999998
augmentation part 2.4113644 magnetization 0.0469676
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2019
0.9028 1.5009
free energy = -0.111394981056E+03 energy without entropy= -0.111400778961E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.5523135E-02 (-0.1941498E-02)
number of electron 54.0000027 magnetization 1.9999999
augmentation part 2.4067027 magnetization 0.0469226
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2080
2.0649 0.9093 0.6497
free energy = -0.111389457921E+03 energy without entropy= -0.111395255826E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.7738383E-02 (-0.3922042E-03)
number of electron 54.0000027 magnetization 1.9999999
augmentation part 2.4076716 magnetization 0.0467956
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1842
2.2407 0.9292 0.9292 0.6377
free energy = -0.111397196305E+03 energy without entropy= -0.111402994210E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3033828E-02 (-0.1232501E-03)
number of electron 54.0000027 magnetization 1.9999999
augmentation part 2.4086366 magnetization 0.0467441
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1648
2.3774 1.0496 1.0496 0.7176 0.6298
free energy = -0.111400230132E+03 energy without entropy= -0.111406028038E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 7) ---------------------------------------
eigenvalue-minimisations : 296
total energy-change (2. order) :-0.1803953E-02 (-0.1190233E-04)
number of electron 54.0000027 magnetization 1.9999999
augmentation part 2.4085465 magnetization 0.0467795
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1809
2.3733 1.2234 1.2234 0.8280 0.8280 0.6095
free energy = -0.111402034085E+03 energy without entropy= -0.111407831991E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 8) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2128104E-02 (-0.1057263E-04)
number of electron 54.0000027 magnetization 1.9999999
augmentation part 2.4087456 magnetization 0.0467890
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1860
2.4884 1.4954 1.2719 0.8757 0.8757 0.6729 0.6218
free energy = -0.111404162189E+03 energy without entropy= -0.111409960094E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 9) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1141796E-02 (-0.1829792E-05)
number of electron 54.0000027 magnetization 1.9999999
augmentation part 2.4087237 magnetization 0.0467952
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1831
2.5132 1.7177 0.8895 0.8895 1.1732 0.9807 0.6089 0.6923
free energy = -0.111405303985E+03 energy without entropy= -0.111411101890E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 10) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.8483558E-03 (-0.1381304E-05)
number of electron 54.0000027 magnetization 1.9999999
augmentation part 2.4087132 magnetization 0.0467970
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1986
2.5263 2.0209 1.2060 1.2060 0.8801 0.8801 0.7921 0.6107 0.6650
free energy = -0.111406152341E+03 energy without entropy= -0.111411950246E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 11) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.5505570E-03 (-0.4522645E-06)
number of electron 54.0000027 magnetization 2.0000000
augmentation part 2.4087461 magnetization 0.0467890
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2489
2.5463 2.4182 1.4149 1.4149 0.8808 0.8808 0.8390 0.8390 0.6273 0.6273
free energy = -0.111406702898E+03 energy without entropy= -0.111412500803E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 12) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.7183905E-03 (-0.9618228E-06)
number of electron 54.0000027 magnetization 2.0000000
augmentation part 2.4087640 magnetization 0.0467778
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3186
3.3637 2.5508 1.5909 1.3124 0.9438 0.9438 0.9189 0.9189 0.7016 0.6124
0.6477
free energy = -0.111407421288E+03 energy without entropy= -0.111413219194E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 13) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2934626E-03 (-0.4005626E-06)
number of electron 54.0000027 magnetization 2.0000000
augmentation part 2.4087535 magnetization 0.0467779
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3491
3.8670 2.5223 1.5148 1.5148 1.0640 1.0640 0.9025 0.9025 0.8930 0.6988
0.6226 0.6226
free energy = -0.111407714751E+03 energy without entropy= -0.111413512656E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 14) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.1876749E-03 (-0.2710276E-06)
number of electron 54.0000027 magnetization 2.0000000
augmentation part 2.4087372 magnetization 0.0467798
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4021
4.6048 2.4999 1.7954 1.3951 1.3951 0.9862 0.9862 0.8941 0.8941 0.8516
0.6844 0.6204 0.6204
free energy = -0.111407902426E+03 energy without entropy= -0.111413700331E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 15) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.9365549E-04 (-0.1379093E-06)
number of electron 54.0000027 magnetization 2.0000000
augmentation part 2.4087383 magnetization 0.0467781
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4342
5.0908 2.5401 1.9578 1.3849 1.3849 1.1473 1.1473 0.8902 0.8902 0.9442
0.7930 0.6149 0.6579 0.6361
free energy = -0.111407996081E+03 energy without entropy= -0.111413793987E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 16) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.5069585E-04 (-0.8768203E-07)
number of electron 54.0000027 magnetization 2.0000000
augmentation part 2.4087467 magnetization 0.0467762
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5177
5.9775 2.6944 2.3997 1.5094 1.5094 1.1669 1.1669 0.8968 0.8968 0.9587
0.9587 0.7277 0.6542 0.6171 0.6312
free energy = -0.111408046777E+03 energy without entropy= -0.111413844682E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 17) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.3785737E-04 (-0.6394831E-07)
number of electron 54.0000027 magnetization 2.0000000
augmentation part 2.4087490 magnetization 0.0467757
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5313
6.5156 2.9314 2.4900 1.5171 1.5171 1.1652 1.1652 0.8947 0.8947 1.0025
1.0025 0.8136 0.7040 0.6153 0.6356 0.6356
free energy = -0.111408084634E+03 energy without entropy= -0.111413882540E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 18) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1815841E-04 (-0.2033105E-07)
number of electron 54.0000027 magnetization 2.0000000
augmentation part 2.4087496 magnetization 0.0467754
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5673
6.9613 3.1348 2.4923 1.3126 1.3126 1.5899 1.4969 0.9036 0.9036 1.0920
1.0346 1.0346 0.8103 0.6871 0.6405 0.6158 0.6221
free energy = -0.111408102793E+03 energy without entropy= -0.111413900698E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 19) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1042542E-04 (-0.1542675E-07)
number of electron 54.0000027 magnetization 2.0000001
augmentation part 2.4087483 magnetization 0.0467752
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6100
7.4017 3.5287 2.4990 2.1811 1.4454 1.4454 1.2346 1.2346 0.9109 0.9109
0.9970 0.9970 0.8762 0.7677 0.6682 0.6509 0.6151 0.6151
free energy = -0.111408113218E+03 energy without entropy= -0.111413911124E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 20) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1200022E-04 (-0.8511194E-08)
number of electron 54.0000027 magnetization 2.0000001
augmentation part 2.4087474 magnetization 0.0467750
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6584
7.7904 4.1641 2.5558 2.4074 1.5163 1.5163 1.2580 1.2580 1.0473 1.0473
0.9088 0.9088 0.9308 0.9308 0.7255 0.6698 0.6444 0.6150 0.6150
free energy = -0.111408125219E+03 energy without entropy= -0.111413923124E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 21) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3718922E-05 (-0.4035718E-08)
number of electron 54.0000027 magnetization 2.0000001
augmentation part 2.4087474 magnetization 0.0467750
free energy = -0.111408128937E+03 energy without entropy= -0.111413926843E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0582 2 -59.2821 3 -59.0325 4 -59.2837 5 -59.8703
6 -59.7054 7 -42.3962 8 -42.3198 9 -42.2302 10 -41.6760
11 -41.5689 12 -41.6787 13 -17.9575 14 -41.9464 15 -42.0089
16 -41.9227 17 -41.9428 18 -42.0440 19 -80.2914 20 -80.3352
21 -80.4820
E-fermi : -4.0821 XC(G=0): -0.2541 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5498 1.00000
2 -24.9404 1.00000
3 -24.7126 1.00000
4 -19.6243 1.00000
5 -16.9332 1.00000
6 -16.7890 1.00000
7 -16.3152 1.00000
8 -14.4218 1.00000
9 -12.7616 1.00000
10 -12.2228 1.00000
11 -11.8078 1.00000
12 -11.4074 1.00000
13 -10.9791 1.00000
14 -10.9562 1.00000
15 -10.7477 1.00000
16 -10.3677 1.00000
17 -10.0269 1.00000
18 -9.8810 1.00000
19 -9.5122 1.00000
20 -8.3105 1.00000
21 -7.6368 1.00000
22 -7.5312 1.00000
23 -7.4774 1.00000
24 -7.1661 1.00000
25 -6.9987 1.00000
26 -6.6399 1.00000
27 -6.4506 1.00000
28 -4.2505 1.00000
29 -1.9522 -0.00000
30 -0.5507 -0.00000
31 -0.2636 -0.00000
32 -0.1944 -0.00000
33 -0.0929 -0.00000
34 0.0438 -0.00000
35 0.2068 -0.00000
36 0.2279 -0.00000
37 0.2752 -0.00000
38 0.3086 -0.00000
39 0.3260 -0.00000
40 0.3358 -0.00000
41 0.3701 -0.00000
42 0.4057 -0.00000
43 0.4183 -0.00000
44 0.4532 -0.00000
45 0.5174 -0.00000
46 0.5393 -0.00000
47 0.5545 -0.00000
48 0.5661 -0.00000
49 0.6284 -0.00000
50 0.6462 -0.00000
51 0.6753 -0.00000
52 0.6923 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4594 1.00000
2 -24.8332 1.00000
3 -24.6090 1.00000
4 -19.5602 1.00000
5 -16.8924 1.00000
6 -16.7513 1.00000
7 -16.2568 1.00000
8 -14.3104 1.00000
9 -12.6796 1.00000
10 -12.1734 1.00000
11 -11.7547 1.00000
12 -11.3115 1.00000
13 -10.9425 1.00000
14 -10.8969 1.00000
15 -10.7191 1.00000
16 -10.3425 1.00000
17 -10.0026 1.00000
18 -9.8420 1.00000
19 -9.4383 1.00000
20 -8.0995 1.00000
21 -7.5198 1.00000
22 -7.3340 1.00000
23 -7.0670 1.00000
24 -6.7940 1.00000
25 -6.5684 1.00000
26 -6.3887 1.00000
27 -2.9899 -0.00000
28 -1.4158 -0.00000
29 -0.4959 -0.00000
30 -0.2144 -0.00000
31 -0.1450 -0.00000
32 -0.0065 -0.00000
33 0.1192 -0.00000
34 0.2273 -0.00000
35 0.2769 -0.00000
36 0.3105 -0.00000
37 0.3812 -0.00000
38 0.3961 -0.00000
39 0.4191 -0.00000
40 0.4480 -0.00000
41 0.4822 -0.00000
42 0.5185 -0.00000
43 0.5282 -0.00000
44 0.5752 -0.00000
45 0.5796 -0.00000
46 0.5997 -0.00000
47 0.6501 -0.00000
48 0.6787 -0.00000
49 0.7156 -0.00000
50 0.7170 -0.00000
51 0.7394 -0.00000
52 0.7748 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.682 27.468 0.010 -0.003 0.002 0.018 -0.006 0.003
27.468 38.338 0.013 -0.004 0.002 0.025 -0.007 0.005
0.010 0.013 4.364 -0.000 0.002 8.141 -0.001 0.003
-0.003 -0.004 -0.000 4.368 0.001 -0.001 8.148 0.002
0.002 0.002 0.002 0.001 4.359 0.003 0.002 8.133
0.018 0.025 8.141 -0.001 0.003 15.199 -0.001 0.006
-0.006 -0.007 -0.001 8.148 0.002 -0.001 15.211 0.005
0.003 0.005 0.003 0.002 8.133 0.006 0.005 15.184
pseudopotential strength for first ion, spin component: 2
19.619 27.380 0.007 0.018 0.005 0.012 0.033 0.010
27.380 38.217 0.009 0.025 0.007 0.017 0.046 0.014
0.007 0.009 4.340 0.001 0.000 8.098 0.002 0.001
0.018 0.025 0.001 4.331 -0.002 0.002 8.081 -0.004
0.005 0.007 0.000 -0.002 4.340 0.001 -0.004 8.097
0.012 0.017 8.098 0.002 0.001 15.118 0.003 0.002
0.033 0.046 0.002 8.081 -0.004 0.003 15.088 -0.006
0.010 0.014 0.001 -0.004 8.097 0.002 -0.006 15.116
total augmentation occupancy for first ion, spin component: 1
9.436 -4.895 -1.658 2.359 0.225 0.644 -0.830 -0.076
-4.895 2.896 1.029 -1.596 -0.165 -0.371 0.486 0.049
-1.658 1.029 4.913 -0.784 -0.446 -1.575 0.275 0.173
2.359 -1.596 -0.784 2.662 -0.702 0.271 -0.666 0.270
0.225 -0.165 -0.446 -0.702 5.283 0.172 0.272 -1.698
0.644 -0.371 -1.575 0.271 0.172 0.531 -0.104 -0.065
-0.830 0.486 0.275 -0.666 0.272 -0.104 0.199 -0.100
-0.076 0.049 0.173 0.270 -1.698 -0.065 -0.100 0.573
total augmentation occupancy for first ion, spin component: 2
0.572 -0.408 -0.025 0.047 0.009 -0.001 0.027 0.004
-0.408 0.392 0.065 -0.285 -0.048 -0.002 0.006 0.002
-0.025 0.065 0.111 -0.094 -0.016 -0.036 0.006 0.004
0.047 -0.285 -0.094 0.518 0.067 0.004 -0.048 -0.001
0.009 -0.048 -0.016 0.067 0.112 0.004 0.000 -0.046
-0.001 -0.002 -0.036 0.004 0.004 0.013 -0.001 -0.002
0.027 0.006 0.006 -0.048 0.000 -0.001 0.007 -0.002
0.004 0.002 0.004 -0.001 -0.046 -0.002 -0.002 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1241.11149 2591.35206 685.65947 91.98665 -658.82998 -532.12790
Hartree 1780.74777 3081.63823 1568.51649 116.33341 -521.56775 -435.29671
E(xc) -214.22471 -214.11028 -215.05449 -0.22229 -0.15720 -0.03073
Local -3582.34104 -6233.69206 -2833.41234 -209.10581 1169.57338 962.75897
n-local -87.17880 -88.13065 -92.96135 0.52513 -5.47039 -3.03520
augment 13.48194 13.92369 14.98950 -0.07263 1.60988 0.86894
Kinetic 844.15064 846.39199 866.45032 4.36316 12.89305 5.15201
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3085778 -1.6828772 -4.8682486 3.8076259 -1.9490045 -1.7106196
in kB -0.4417440 -0.2246890 -0.6499831 0.5083743 -0.2602209 -0.2283930
external PRESSURE = -0.4388054 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.219E+02 0.954E+01 0.949E+02 -.228E+02 -.139E+02 -.958E+02 0.786E+00 0.447E+01 0.117E+01 -.351E-04 -.297E-04 0.330E-04
-.236E+02 -.667E+02 0.154E+03 0.242E+02 0.664E+02 -.155E+03 -.248E+00 0.540E+00 0.692E+00 -.207E-05 -.558E-05 0.463E-05
-.383E+02 -.214E+03 -.209E+02 0.388E+02 0.215E+03 0.207E+02 -.511E+00 -.982E+00 0.432E+00 -.479E-05 -.908E-05 -.123E-04
0.159E+03 0.152E+03 -.936E+02 -.165E+03 -.154E+03 0.968E+02 0.584E+01 0.216E+01 -.307E+01 0.648E-04 0.416E-04 -.230E-04
-.210E+03 -.314E+02 0.967E+02 0.214E+03 0.350E+02 -.999E+02 -.392E+01 -.321E+01 0.295E+01 0.569E-05 0.174E-04 -.150E-04
0.164E+03 -.150E+03 0.408E+02 -.166E+03 0.155E+03 -.434E+02 0.247E+01 -.525E+01 0.269E+01 -.527E-05 -.235E-04 0.237E-04
0.231E+02 -.505E+01 0.831E+02 -.256E+02 0.432E+01 -.871E+02 0.276E+01 0.789E+00 0.461E+01 0.250E-05 0.211E-05 0.521E-05
0.334E+02 -.711E+02 0.877E+01 -.375E+02 0.747E+02 -.960E+01 0.438E+01 -.358E+01 0.510E+00 -.293E-05 0.114E-05 -.135E-05
-.466E+02 -.494E+02 -.462E+02 0.498E+02 0.505E+02 0.499E+02 -.357E+01 -.152E+01 -.388E+01 0.110E-05 -.236E-06 0.441E-07
0.426E+01 0.787E+02 -.374E+02 -.323E+01 -.842E+02 0.398E+02 -.133E+01 0.517E+01 -.224E+01 0.554E-05 0.967E-05 -.303E-05
0.431E+02 -.953E+01 -.690E+02 -.450E+02 0.131E+02 0.732E+02 0.176E+01 -.354E+01 -.412E+01 0.757E-05 0.162E-05 -.764E-05
0.695E+02 0.323E+02 0.354E+02 -.736E+02 -.328E+02 -.392E+02 0.398E+01 0.357E+00 0.391E+01 0.125E-04 0.777E-05 0.647E-05
0.426E+01 0.353E-01 0.268E+00 -.426E+01 -.358E-01 -.269E+00 0.103E-02 0.721E-03 -.391E-03 0.448E-05 -.480E-06 0.111E-06
-.584E+02 0.246E+02 0.677E+02 0.608E+02 -.268E+02 -.718E+02 -.244E+01 0.217E+01 0.443E+01 0.278E-05 0.712E-06 0.235E-06
-.806E+02 -.355E+02 -.307E+02 0.847E+02 0.384E+02 0.339E+02 -.371E+01 -.284E+01 -.333E+01 0.150E-05 -.329E-06 -.149E-05
0.850E+02 -.899E+01 0.189E+02 -.901E+02 0.797E+01 -.199E+02 0.531E+01 0.817E+00 0.121E+01 -.178E-05 -.878E-06 0.361E-05
0.237E+02 -.709E+02 -.406E+02 -.233E+02 0.750E+02 0.438E+02 -.295E+00 -.430E+01 -.343E+01 -.161E-05 -.473E-06 0.194E-05
0.125E+02 -.350E+02 0.643E+02 -.102E+02 0.361E+02 -.687E+02 -.251E+01 -.110E+01 0.474E+01 0.633E-06 0.921E-06 -.290E-06
-.876E+02 0.235E+03 -.161E+02 0.119E+03 -.254E+03 0.145E+02 -.311E+02 0.181E+02 0.158E+01 -.139E-04 0.370E-05 0.101E-04
-.223E+03 0.177E+03 -.108E+03 0.237E+03 -.204E+03 0.130E+03 -.148E+02 0.278E+02 -.225E+02 0.493E-05 -.378E-04 0.263E-05
0.153E+03 -.143E+02 -.160E+03 -.161E+03 -.162E+01 0.188E+03 0.818E+01 0.162E+02 -.284E+02 -.228E-04 -.430E-04 -.488E-05
-----------------------------------------------------------------------------------------------
0.289E+02 -.522E+02 0.421E+02 -.142E-12 -.236E-12 0.000E+00 -.289E+02 0.522E+02 -.421E+02 0.238E-04 -.644E-04 0.227E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.11321 9.55178 10.20784 -0.161757 0.135313 0.310280
7.24167 11.47775 9.10604 0.370444 0.224246 -0.291367
7.12424 12.64620 9.79651 -0.000935 0.196524 0.185261
4.68614 7.63896 11.44999 -0.114510 -0.149642 0.080137
8.34499 10.50459 9.49505 0.018900 0.415868 -0.194290
4.22959 11.58073 10.26935 0.050570 -0.230751 0.119566
6.67084 11.31348 8.16581 0.252504 0.057257 0.531887
6.28142 13.33647 9.68221 0.256864 0.003850 -0.315856
7.84343 12.93531 10.58687 -0.309053 -0.377540 -0.177082
4.92145 6.66063 11.87176 -0.288762 -0.338486 0.111771
4.34912 8.31435 12.24645 -0.124380 0.018520 0.073895
3.90395 7.56565 10.67909 -0.149072 -0.153937 0.099261
24.64362 9.98437 9.69377 0.000407 0.000994 -0.000353
8.83183 10.06363 8.59892 -0.018001 0.011234 0.332484
9.05749 11.05597 10.11896 0.423352 0.048093 -0.190938
3.16099 11.40379 10.03306 0.209796 -0.197421 0.217491
4.29470 12.45071 10.95315 0.060061 -0.162000 -0.209842
4.74381 11.80179 9.31076 -0.238159 0.020771 0.342216
5.89626 8.08901 10.88190 0.052699 -0.381048 0.035236
7.81319 9.46964 10.34970 -0.803477 0.555065 -0.360844
4.81458 10.42617 10.92380 0.512507 0.303091 -0.698914
-----------------------------------------------------------------------------------
total drift: -0.015574 -0.017636 -0.007159
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.4081289374 eV
energy without entropy= -111.4139268428 energy(sigma->0) = -111.41006157
d Force = 0.1225122E+00[ 0.905E-01, 0.155E+00] d Energy = 0.1229743E+00-0.462E-03
d Force =-0.1534339E+02[-0.140E+02,-0.167E+02] d Ewald =-0.1534948E+02 0.610E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.6718759E+00 (-0.2449823E+02)
number of electron 54.0000011 magnetization 2.0000001
augmentation part 2.4117603 magnetization 0.0450450
free energy = -0.110736249346E+03 energy without entropy= -0.110742047251E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 2) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.7257093E+00 (-0.8108638E+00)
number of electron 54.0000009 magnetization 2.0000000
augmentation part 2.4583532 magnetization 0.0434910
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7438
0.7438
free energy = -0.111461958691E+03 energy without entropy= -0.111467756596E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 3) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.2924713E-01 (-0.1859234E-01)
number of electron 54.0000009 magnetization 2.0000000
augmentation part 2.4386589 magnetization 0.0455035
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1727
0.9486 1.3968
free energy = -0.111432711566E+03 energy without entropy= -0.111438509471E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.1503570E-01 (-0.1668543E-01)
number of electron 54.0000009 magnetization 2.0000000
augmentation part 2.4133311 magnetization 0.0475439
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1416
1.9335 0.8271 0.6643
free energy = -0.111417675864E+03 energy without entropy= -0.111423473769E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 5) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.1204583E-01 (-0.2263970E-02)
number of electron 54.0000009 magnetization 2.0000000
augmentation part 2.4177582 magnetization 0.0468866
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1825
2.1910 0.9486 0.9486 0.6417
free energy = -0.111429721693E+03 energy without entropy= -0.111435519598E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4881119E-02 (-0.1281754E-02)
number of electron 54.0000009 magnetization 2.0000000
augmentation part 2.4244989 magnetization 0.0462508
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1464
2.3671 0.9800 0.9800 0.7668 0.6383
free energy = -0.111434602812E+03 energy without entropy= -0.111440400717E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 7) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.2826916E-02 (-0.9944718E-04)
number of electron 54.0000009 magnetization 2.0000000
augmentation part 2.4235093 magnetization 0.0463268
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1654
2.3699 1.0917 1.0917 0.9137 0.9137 0.6121
free energy = -0.111437429728E+03 energy without entropy= -0.111443227633E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 8) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3607515E-02 (-0.5849424E-04)
number of electron 54.0000009 magnetization 2.0000000
augmentation part 2.4236512 magnetization 0.0463072
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1692
2.4955 1.2896 1.2896 0.8856 0.8856 0.7189 0.6193
free energy = -0.111441037242E+03 energy without entropy= -0.111446835148E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 9) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1978923E-02 (-0.6887451E-05)
number of electron 54.0000009 magnetization 2.0000000
augmentation part 2.4236274 magnetization 0.0463169
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1938
2.5079 1.6535 0.9136 0.9136 1.2060 1.0220 0.7216 0.6119
free energy = -0.111443016165E+03 energy without entropy= -0.111448814070E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 10) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1597767E-02 (-0.7327755E-05)
number of electron 54.0000009 magnetization 1.9999999
augmentation part 2.4238616 magnetization 0.0463009
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1720
2.5474 1.8838 0.9245 0.9245 1.0415 1.0415 0.8750 0.6100 0.6995
free energy = -0.111444613932E+03 energy without entropy= -0.111450411837E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 11) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.8736726E-03 (-0.9171257E-06)
number of electron 54.0000009 magnetization 1.9999999
augmentation part 2.4239136 magnetization 0.0462906
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1909
2.5649 2.0904 1.2438 1.2438 0.9083 0.9083 0.9286 0.7502 0.6106 0.6605
free energy = -0.111445487604E+03 energy without entropy= -0.111451285510E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 12) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1026334E-02 (-0.1688051E-05)
number of electron 54.0000009 magnetization 1.9999999
augmentation part 2.4240035 magnetization 0.0462764
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2583
2.7766 2.5984 1.4218 1.3538 0.9352 0.9352 0.9432 0.9432 0.7005 0.6324
0.6013
free energy = -0.111446513938E+03 energy without entropy= -0.111452311844E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 13) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.7708185E-03 (-0.1211040E-05)
number of electron 54.0000009 magnetization 1.9999999
augmentation part 2.4239534 magnetization 0.0462818
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3125
3.5295 2.5376 1.6508 1.2526 1.0583 1.0583 0.9458 0.9458 0.8402 0.7087
0.6101 0.6129
free energy = -0.111447284757E+03 energy without entropy= -0.111453082662E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 14) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.4450398E-03 (-0.8617386E-06)
number of electron 54.0000009 magnetization 1.9999999
augmentation part 2.4238915 magnetization 0.0462812
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3733
4.4230 2.5168 1.8356 1.4787 0.9400 0.9400 1.0040 1.0040 1.0566 0.7582
0.6832 0.6154 0.5968
free energy = -0.111447729797E+03 energy without entropy= -0.111453527702E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 15) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2146555E-03 (-0.4038294E-06)
number of electron 54.0000009 magnetization 1.9999999
augmentation part 2.4238956 magnetization 0.0462769
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4188
5.1017 2.5573 2.0261 1.3151 1.3151 1.0605 1.0605 0.9403 0.9403 0.9088
0.7600 0.6630 0.6206 0.5939
free energy = -0.111447944452E+03 energy without entropy= -0.111453742357E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 16) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1057657E-03 (-0.2037568E-06)
number of electron 54.0000009 magnetization 1.9999999
augmentation part 2.4239176 magnetization 0.0462737
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4953
5.8548 2.6045 2.3713 1.6201 1.6201 1.0290 1.0290 0.9356 0.9356 0.9011
0.9011 0.7533 0.6545 0.6210 0.5979
free energy = -0.111448050218E+03 energy without entropy= -0.111453848123E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 17) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.8712865E-04 (-0.1732524E-06)
number of electron 54.0000009 magnetization 1.9999999
augmentation part 2.4239262 magnetization 0.0462724
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5318
6.4592 2.9524 2.5517 1.6162 1.6162 1.0207 1.0207 0.9449 0.9449 0.9825
0.9825 0.8363 0.7216 0.6364 0.6258 0.5965
free energy = -0.111448137346E+03 energy without entropy= -0.111453935252E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 18) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2814341E-04 (-0.6007812E-07)
number of electron 54.0000009 magnetization 1.9999999
augmentation part 2.4239246 magnetization 0.0462721
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5415
6.8079 3.1381 2.5296 1.7901 1.2173 1.1699 1.1699 1.1319 1.1319 0.9382
0.9382 0.8758 0.8157 0.6960 0.6365 0.6218 0.5962
free energy = -0.111448165490E+03 energy without entropy= -0.111453963395E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 19) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2611577E-04 (-0.3316763E-07)
number of electron 54.0000009 magnetization 1.9999999
augmentation part 2.4239168 magnetization 0.0462722
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6078
7.3560 3.5229 2.4915 2.1935 1.5302 1.5302 1.0589 1.0589 0.9460 0.9460
1.0568 1.0568 0.9197 0.7479 0.6735 0.5954 0.6333 0.6234
free energy = -0.111448191606E+03 energy without entropy= -0.111453989511E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 20) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2554928E-04 (-0.2364294E-07)
number of electron 54.0000009 magnetization 1.9999999
augmentation part 2.4239158 magnetization 0.0462718
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6369
7.7521 4.0364 2.4845 2.4845 1.7312 1.2549 1.1494 1.1494 1.1083 1.1083
0.9423 0.9423 0.8797 0.8200 0.7455 0.6686 0.5933 0.6255 0.6255
free energy = -0.111448217155E+03 energy without entropy= -0.111454015060E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 21) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3195432E-05 (-0.7383892E-08)
number of electron 54.0000009 magnetization 1.9999999
augmentation part 2.4239158 magnetization 0.0462718
free energy = -0.111448220350E+03 energy without entropy= -0.111454018256E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0347 2 -59.1901 3 -58.9289 4 -59.3293 5 -59.8317
6 -59.7194 7 -42.2668 8 -42.4032 9 -42.2612 10 -41.8272
11 -41.6973 12 -41.8127 13 -19.6024 14 -41.9528 15 -42.1843
16 -41.8913 17 -41.9256 18 -42.1172 19 -80.3925 20 -80.3442
21 -80.5104
E-fermi : -4.1632 XC(G=0): -0.2539 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6223 1.00000
2 -25.0028 1.00000
3 -24.8284 1.00000
4 -19.7674 1.00000
5 -16.9927 1.00000
6 -16.8289 1.00000
7 -16.4139 1.00000
8 -14.3766 1.00000
9 -12.8455 1.00000
10 -12.2944 1.00000
11 -11.8673 1.00000
12 -11.4635 1.00000
13 -11.1029 1.00000
14 -10.9986 1.00000
15 -10.7405 1.00000
16 -10.5041 1.00000
17 -10.2017 1.00000
18 -9.9281 1.00000
19 -9.3938 1.00000
20 -8.3201 1.00000
21 -7.6816 1.00000
22 -7.5329 1.00000
23 -7.4413 1.00000
24 -7.2093 1.00000
25 -6.9834 1.00000
26 -6.7066 1.00000
27 -6.4864 1.00000
28 -4.3316 1.00000
29 -1.7126 -0.00000
30 -0.5490 -0.00000
31 -0.2428 -0.00000
32 -0.1743 -0.00000
33 -0.0988 -0.00000
34 0.0432 -0.00000
35 0.2087 -0.00000
36 0.2658 -0.00000
37 0.2698 -0.00000
38 0.3121 -0.00000
39 0.3353 -0.00000
40 0.3455 -0.00000
41 0.3812 -0.00000
42 0.4029 -0.00000
43 0.4219 -0.00000
44 0.4748 -0.00000
45 0.5149 -0.00000
46 0.5377 -0.00000
47 0.5540 -0.00000
48 0.5756 -0.00000
49 0.6303 -0.00000
50 0.6549 -0.00000
51 0.6707 -0.00000
52 0.7044 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5246 1.00000
2 -24.8944 1.00000
3 -24.7131 1.00000
4 -19.7250 1.00000
5 -16.9545 1.00000
6 -16.8008 1.00000
7 -16.3735 1.00000
8 -14.2897 1.00000
9 -12.7572 1.00000
10 -12.2559 1.00000
11 -11.8068 1.00000
12 -11.3836 1.00000
13 -11.0192 1.00000
14 -10.9639 1.00000
15 -10.7157 1.00000
16 -10.4762 1.00000
17 -10.1715 1.00000
18 -9.8993 1.00000
19 -9.3358 1.00000
20 -8.0850 1.00000
21 -7.5741 1.00000
22 -7.3033 1.00000
23 -7.1264 1.00000
24 -6.8161 1.00000
25 -6.6164 1.00000
26 -6.4244 1.00000
27 -2.9027 -0.00000
28 -1.3781 -0.00000
29 -0.5006 -0.00000
30 -0.1887 -0.00000
31 -0.1316 -0.00000
32 0.0003 -0.00000
33 0.1182 -0.00000
34 0.2264 -0.00000
35 0.2951 -0.00000
36 0.3140 -0.00000
37 0.3867 -0.00000
38 0.4170 -0.00000
39 0.4256 -0.00000
40 0.4638 -0.00000
41 0.4803 -0.00000
42 0.5225 -0.00000
43 0.5306 -0.00000
44 0.5745 -0.00000
45 0.5849 -0.00000
46 0.6039 -0.00000
47 0.6474 -0.00000
48 0.6807 -0.00000
49 0.7165 -0.00000
50 0.7413 -0.00000
51 0.7493 -0.00000
52 0.7831 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.684 27.470 0.007 -0.003 0.001 0.014 -0.004 0.001
27.470 38.341 0.010 -0.004 0.001 0.019 -0.006 0.002
0.007 0.010 4.365 -0.001 0.001 8.144 -0.002 0.002
-0.003 -0.004 -0.001 4.369 0.001 -0.002 8.151 0.002
0.001 0.001 0.001 0.001 4.361 0.002 0.002 8.137
0.014 0.019 8.144 -0.002 0.002 15.203 -0.003 0.004
-0.004 -0.006 -0.002 8.151 0.002 -0.003 15.216 0.004
0.001 0.002 0.002 0.002 8.137 0.004 0.004 15.191
pseudopotential strength for first ion, spin component: 2
19.616 27.376 0.005 0.020 0.005 0.010 0.038 0.010
27.376 38.211 0.007 0.028 0.007 0.013 0.052 0.013
0.005 0.007 4.341 0.000 0.000 8.099 0.001 0.001
0.020 0.028 0.000 4.330 -0.003 0.001 8.079 -0.005
0.005 0.007 0.000 -0.003 4.339 0.001 -0.005 8.096
0.010 0.013 8.099 0.001 0.001 15.119 0.001 0.001
0.038 0.052 0.001 8.079 -0.005 0.001 15.084 -0.009
0.010 0.013 0.001 -0.005 8.096 0.001 -0.009 15.114
total augmentation occupancy for first ion, spin component: 1
9.448 -4.892 -1.399 2.527 0.307 0.545 -0.892 -0.104
-4.892 2.887 0.866 -1.710 -0.230 -0.314 0.523 0.064
-1.399 0.866 5.118 -0.576 -0.374 -1.652 0.202 0.150
2.527 -1.710 -0.576 2.719 -0.629 0.198 -0.679 0.247
0.307 -0.230 -0.374 -0.629 5.065 0.149 0.248 -1.617
0.545 -0.314 -1.652 0.198 0.149 0.559 -0.077 -0.057
-0.892 0.523 0.202 -0.679 0.248 -0.077 0.204 -0.091
-0.104 0.064 0.150 0.247 -1.617 -0.057 -0.091 0.542
total augmentation occupancy for first ion, spin component: 2
0.593 -0.410 -0.018 0.048 0.009 0.001 0.025 0.005
-0.410 0.387 0.050 -0.310 -0.063 -0.003 0.011 0.002
-0.018 0.050 0.114 -0.080 -0.016 -0.041 0.006 0.003
0.048 -0.310 -0.080 0.597 0.099 0.003 -0.056 -0.003
0.009 -0.063 -0.016 0.099 0.127 0.003 -0.002 -0.047
0.001 -0.003 -0.041 0.003 0.003 0.016 -0.000 -0.001
0.025 0.011 0.006 -0.056 -0.002 -0.000 0.008 -0.002
0.005 0.002 0.003 -0.003 -0.047 -0.001 -0.002 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1207.01619 2593.61651 740.04440 107.02589 -632.35424 -532.12123
Hartree 1757.54878 3087.17415 1606.20553 133.88910 -509.08511 -434.63501
E(xc) -214.66303 -214.61384 -215.43397 -0.26804 -0.09923 -0.03427
Local -3525.09851 -6242.10663 -2923.40981 -243.43341 1131.86925 961.66661
n-local -88.29023 -88.78437 -93.19180 0.49405 -5.32041 -2.85665
augment 13.53766 14.04351 14.79226 -0.03891 1.55402 0.80955
Kinetic 847.38015 850.17652 867.20225 6.43204 11.82560 5.42610
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.6248426 0.4499911 -2.8469899 4.1007288 -1.6101111 -1.7449010
in kB -0.2169405 0.0600805 -0.3801152 0.5475079 -0.2149736 -0.2329701
external PRESSURE = -0.1789918 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.280E+02 0.233E+02 0.103E+03 -.291E+02 -.269E+02 -.104E+03 0.138E+01 0.395E+01 0.134E+01 0.188E-05 0.613E-04 0.170E-04
-.337E+02 -.677E+02 0.171E+03 0.344E+02 0.668E+02 -.173E+03 -.964E+00 0.169E+00 0.636E+00 -.218E-04 0.127E-04 0.580E-05
-.298E+02 -.218E+03 -.271E+02 0.298E+02 0.219E+03 0.276E+02 0.371E+00 -.150E+00 0.435E-01 -.207E-04 -.184E-05 -.125E-04
0.161E+03 0.148E+03 -.945E+02 -.167E+03 -.151E+03 0.978E+02 0.589E+01 0.220E+01 -.328E+01 -.887E-05 0.245E-04 0.804E-05
-.213E+03 -.208E+02 0.103E+03 0.216E+03 0.239E+02 -.107E+03 -.426E+01 -.281E+01 0.319E+01 -.404E-05 0.593E-05 0.866E-05
0.169E+03 -.144E+03 0.421E+02 -.171E+03 0.149E+03 -.450E+02 0.240E+01 -.503E+01 0.306E+01 0.168E-04 0.916E-05 0.214E-04
0.247E+02 -.455E+01 0.822E+02 -.271E+02 0.372E+01 -.858E+02 0.291E+01 0.804E+00 0.433E+01 0.164E-05 0.715E-05 0.615E-05
0.334E+02 -.732E+02 0.590E+01 -.378E+02 0.770E+02 -.658E+01 0.440E+01 -.380E+01 0.233E+00 -.520E-05 -.135E-05 -.245E-05
-.490E+02 -.505E+02 -.464E+02 0.529E+02 0.518E+02 0.506E+02 -.390E+01 -.150E+01 -.388E+01 0.844E-06 -.156E-05 -.934E-06
0.410E+01 0.794E+02 -.374E+02 -.302E+01 -.854E+02 0.400E+02 -.142E+01 0.532E+01 -.225E+01 0.398E-05 -.179E-04 0.840E-05
0.430E+02 -.102E+02 -.685E+02 -.449E+02 0.139E+02 0.729E+02 0.174E+01 -.364E+01 -.416E+01 -.307E-05 0.166E-04 0.749E-05
0.701E+02 0.315E+02 0.357E+02 -.746E+02 -.321E+02 -.398E+02 0.407E+01 0.347E+00 0.402E+01 -.519E-05 0.580E-05 -.373E-05
0.425E+01 0.353E-01 0.271E+00 -.426E+01 -.358E-01 -.271E+00 0.111E-02 0.657E-03 -.365E-03 0.838E-05 -.120E-05 0.680E-07
-.567E+02 0.305E+02 0.674E+02 0.591E+02 -.332E+02 -.716E+02 -.226E+01 0.264E+01 0.437E+01 0.961E-05 0.951E-06 -.720E-05
-.836E+02 -.361E+02 -.272E+02 0.886E+02 0.394E+02 0.306E+02 -.403E+01 -.314E+01 -.321E+01 0.743E-05 0.685E-05 0.348E-05
0.844E+02 -.800E+01 0.210E+02 -.894E+02 0.685E+01 -.220E+02 0.519E+01 0.788E+00 0.140E+01 -.212E-05 0.668E-05 0.265E-05
0.262E+02 -.729E+02 -.353E+02 -.260E+02 0.770E+02 0.380E+02 -.885E-01 -.453E+01 -.294E+01 0.265E-05 0.265E-05 -.625E-06
0.128E+02 -.306E+02 0.666E+02 -.102E+02 0.316E+02 -.716E+02 -.265E+01 -.718E+00 0.495E+01 0.643E-05 0.747E-05 -.757E-06
-.930E+02 0.237E+03 -.399E+01 0.125E+03 -.257E+03 0.114E+01 -.314E+02 0.192E+02 0.285E+01 0.637E-04 0.680E-04 -.345E-04
-.215E+03 0.162E+03 -.128E+03 0.228E+03 -.186E+03 0.153E+03 -.142E+02 0.238E+02 -.258E+02 0.230E-04 -.548E-04 0.320E-04
0.144E+03 -.218E+02 -.184E+03 -.149E+03 0.101E+02 0.215E+03 0.544E+01 0.119E+02 -.317E+02 0.461E-04 0.277E-05 -.655E-04
-----------------------------------------------------------------------------------------------
0.314E+02 -.458E+02 0.468E+02 0.853E-13 0.320E-13 0.114E-12 -.313E+02 0.458E+02 -.468E+02 0.121E-03 0.160E-03 -.704E-05
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.06172 9.52287 10.22035 0.343824 0.326498 0.205104
7.28190 11.52968 9.07324 -0.307388 -0.664453 -1.238961
7.09596 12.61459 9.81441 0.315859 1.251193 0.522878
4.67910 7.61360 11.44916 -0.099980 -0.130452 0.033975
8.33167 10.52956 9.49257 -0.314610 0.261359 -0.555618
4.26872 11.58210 10.27060 -0.175616 -0.045976 0.155260
6.65758 11.34865 8.15865 0.451669 -0.025793 0.701240
6.27343 13.32071 9.75048 -0.059000 0.082340 -0.441635
7.83734 12.88598 10.56770 -0.036967 -0.211930 0.350749
4.91764 6.64254 11.86079 -0.331629 -0.625582 0.313103
4.35417 8.29656 12.23734 -0.156068 0.094320 0.218648
3.90304 7.54567 10.68379 -0.408285 -0.207227 -0.059641
24.64454 9.98557 9.69239 -0.000633 0.000461 -0.000720
8.77666 10.00753 8.62515 0.089948 0.019542 0.202683
9.05781 11.09051 10.05655 0.938596 0.202536 0.193283
3.20600 11.39968 9.99944 0.228366 -0.362340 0.421280
4.29837 12.51719 10.87795 0.154689 -0.453616 -0.198871
4.79038 11.72425 9.31474 -0.082987 0.235001 0.037759
5.88515 8.04082 10.86488 0.348425 -0.009288 0.000128
7.76295 9.58614 10.40980 -1.070026 0.082414 -0.229884
4.88238 10.48679 11.00100 0.171812 0.180993 -0.630760
-----------------------------------------------------------------------------------
total drift: 0.008445 -0.004715 0.004791
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.4482203503 eV
energy without entropy= -111.4540182557 energy(sigma->0) = -111.45015299
d Force = 0.3294369E-01[-0.115E+00, 0.181E+00] d Energy = 0.4009141E-01-0.715E-02
d Force =-0.2254086E+02[-0.171E+02,-0.280E+02] d Ewald =-0.2255418E+02 0.133E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.6647411E-01 (-0.3757072E+01)
number of electron 53.9999957 magnetization 1.9999999
augmentation part 2.4187199 magnetization 0.0460615
free energy = -0.111381743041E+03 energy without entropy= -0.111387540947E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 2) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7891781E-01 (-0.9048646E-01)
number of electron 53.9999957 magnetization 1.9999999
augmentation part 2.4261571 magnetization 0.0454774
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8270
0.8270
free energy = -0.111460660851E+03 energy without entropy= -0.111466458756E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1622367E-02 (-0.1880215E-02)
number of electron 53.9999957 magnetization 1.9999999
augmentation part 2.4212797 magnetization 0.0460443
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1654
0.9584 1.3723
free energy = -0.111462283217E+03 energy without entropy= -0.111468081123E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.1777114E-02 (-0.1578423E-02)
number of electron 53.9999957 magnetization 1.9999999
augmentation part 2.4173030 magnetization 0.0465270
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1988
2.0353 0.9021 0.6591
free energy = -0.111460506103E+03 energy without entropy= -0.111466304008E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 5) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.4202106E-02 (-0.2761326E-03)
number of electron 53.9999957 magnetization 1.9999999
augmentation part 2.4185331 magnetization 0.0463787
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2008
2.2555 0.9456 0.9456 0.6564
free energy = -0.111464708209E+03 energy without entropy= -0.111470506114E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 6) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.7985220E-03 (-0.1633673E-03)
number of electron 53.9999957 magnetization 1.9999999
augmentation part 2.4198477 magnetization 0.0462069
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1593
2.4005 0.9950 0.9950 0.6475 0.7583
free energy = -0.111465506731E+03 energy without entropy= -0.111471304636E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 7) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.5396498E-03 (-0.1676460E-04)
number of electron 53.9999957 magnetization 1.9999999
augmentation part 2.4194113 magnetization 0.0462158
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1758
2.3879 1.1162 1.1162 0.9038 0.9038 0.6268
free energy = -0.111466046381E+03 energy without entropy= -0.111471844286E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 8) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.6037403E-03 (-0.7267750E-05)
number of electron 53.9999957 magnetization 1.9999999
augmentation part 2.4194549 magnetization 0.0462065
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1928
2.4976 1.4965 1.2348 0.8939 0.8939 0.6913 0.6416
free energy = -0.111466650121E+03 energy without entropy= -0.111472448026E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 9) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.4050140E-03 (-0.1154960E-05)
number of electron 53.9999957 magnetization 1.9999999
augmentation part 2.4194595 magnetization 0.0462110
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1963
2.5344 1.8075 0.9055 0.9055 1.0462 1.0462 0.7029 0.6222
free energy = -0.111467055135E+03 energy without entropy= -0.111472853040E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 10) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.2619765E-03 (-0.1010358E-05)
number of electron 53.9999957 magnetization 1.9999999
augmentation part 2.4194621 magnetization 0.0462162
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1919
2.5429 1.9763 1.0948 1.0948 0.9180 0.9180 0.8833 0.6196 0.6792
free energy = -0.111467317111E+03 energy without entropy= -0.111473115017E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 11) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1836896E-03 (-0.2175368E-06)
number of electron 53.9999957 magnetization 1.9999999
augmentation part 2.4194791 magnetization 0.0462140
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2442
2.5403 2.2149 1.4322 1.4322 0.9079 0.9079 0.8902 0.8269 0.6177 0.6715
free energy = -0.111467500801E+03 energy without entropy= -0.111473298706E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 12) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.3134508E-03 (-0.4932573E-06)
number of electron 53.9999957 magnetization 1.9999999
augmentation part 2.4194997 magnetization 0.0462136
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3062
3.1399 2.5696 1.6562 1.2863 0.9328 0.9328 0.9331 0.9331 0.7040 0.6146
0.6659
free energy = -0.111467814252E+03 energy without entropy= -0.111473612157E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 13) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.1418921E-03 (-0.2516607E-06)
number of electron 53.9999957 magnetization 1.9999999
augmentation part 2.4194832 magnetization 0.0462193
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3303
3.6575 2.5467 1.7657 1.1257 1.1257 0.9201 0.9201 1.1104 0.7938 0.7338
0.6261 0.6386
free energy = -0.111467956144E+03 energy without entropy= -0.111473754049E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 14) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.8993394E-04 (-0.1820931E-06)
number of electron 53.9999957 magnetization 1.9999999
augmentation part 2.4194520 magnetization 0.0462228
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4023
4.4568 2.5006 1.9772 1.3874 1.3874 0.9298 0.9298 0.9609 0.9609 0.7874
0.6963 0.6260 0.6297
free energy = -0.111468046078E+03 energy without entropy= -0.111473843983E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 15) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.6325907E-04 (-0.1155625E-06)
number of electron 53.9999957 magnetization 1.9999999
augmentation part 2.4194487 magnetization 0.0462224
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4399
5.1149 2.5095 2.0472 1.3891 1.3891 1.1464 1.1464 0.9152 0.9152 0.8318
0.8318 0.6728 0.6172 0.6326
free energy = -0.111468109337E+03 energy without entropy= -0.111473907242E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 16) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2612792E-04 (-0.4833970E-07)
number of electron 53.9999957 magnetization 1.9999999
augmentation part 2.4194591 magnetization 0.0462224
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4709
5.6912 2.5095 2.0478 1.4148 1.4148 1.2376 1.2376 0.9165 0.9165 1.0025
1.0025 0.7453 0.6765 0.6252 0.6252
free energy = -0.111468135465E+03 energy without entropy= -0.111473933370E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 17) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2190061E-04 (-0.3446381E-07)
number of electron 53.9999957 magnetization 1.9999999
augmentation part 2.4194673 magnetization 0.0462233
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5388
6.3961 2.5720 2.5720 1.6626 1.6626 1.1838 1.1838 0.9171 0.9171 1.1042
0.8982 0.8982 0.7351 0.6718 0.6233 0.6233
free energy = -0.111468157366E+03 energy without entropy= -0.111473955271E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 18) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1785394E-04 (-0.2031138E-07)
number of electron 53.9999957 magnetization 1.9999999
augmentation part 2.4194653 magnetization 0.0462237
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5692
6.8787 3.0969 2.5161 1.6446 1.6446 1.2849 1.2849 0.9172 0.9172 1.0728
1.0728 0.9472 0.7899 0.7045 0.6582 0.6208 0.6261
free energy = -0.111468175220E+03 energy without entropy= -0.111473973125E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 19) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.6756284E-05 (-0.8378541E-08)
number of electron 53.9999957 magnetization 1.9999999
augmentation part 2.4194653 magnetization 0.0462237
free energy = -0.111468181976E+03 energy without entropy= -0.111473979881E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0315 2 -59.2306 3 -58.9745 4 -59.3058 5 -59.8476
6 -59.7128 7 -42.3269 8 -42.3782 9 -42.2554 10 -41.7626
11 -41.6421 12 -41.7545 13 -17.6098 14 -41.9604 15 -42.1185
16 -41.9043 17 -41.9410 18 -42.0919 19 -80.3441 20 -80.3490
21 -80.5028
E-fermi : -4.1179 XC(G=0): -0.2503 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5957 1.00000
2 -24.9884 1.00000
3 -24.7934 1.00000
4 -19.7190 1.00000
5 -16.9715 1.00000
6 -16.8208 1.00000
7 -16.3759 1.00000
8 -14.4009 1.00000
9 -12.8130 1.00000
10 -12.2752 1.00000
11 -11.8526 1.00000
12 -11.4428 1.00000
13 -11.0527 1.00000
14 -10.9885 1.00000
15 -10.7556 1.00000
16 -10.4495 1.00000
17 -10.1314 1.00000
18 -9.9234 1.00000
19 -9.4517 1.00000
20 -8.3160 1.00000
21 -7.6692 1.00000
22 -7.5321 1.00000
23 -7.4558 1.00000
24 -7.1721 1.00000
25 -7.0060 1.00000
26 -6.6739 1.00000
27 -6.4862 1.00000
28 -4.2863 1.00000
29 -1.8009 -0.00000
30 -0.5516 -0.00000
31 -0.2427 -0.00000
32 -0.1829 -0.00000
33 -0.0919 -0.00000
34 0.0360 -0.00000
35 0.2028 -0.00000
36 0.2581 -0.00000
37 0.2822 -0.00000
38 0.3086 -0.00000
39 0.3159 -0.00000
40 0.3385 -0.00000
41 0.3717 -0.00000
42 0.4098 -0.00000
43 0.4182 -0.00000
44 0.4772 -0.00000
45 0.5117 -0.00000
46 0.5489 -0.00000
47 0.5522 -0.00000
48 0.5847 -0.00000
49 0.6230 -0.00000
50 0.6559 -0.00000
51 0.6727 -0.00000
52 0.7035 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5000 1.00000
2 -24.8803 1.00000
3 -24.6826 1.00000
4 -19.6698 1.00000
5 -16.9320 1.00000
6 -16.7897 1.00000
7 -16.3306 1.00000
8 -14.3057 1.00000
9 -12.7270 1.00000
10 -12.2325 1.00000
11 -11.7954 1.00000
12 -11.3569 1.00000
13 -10.9823 1.00000
14 -10.9479 1.00000
15 -10.7299 1.00000
16 -10.4233 1.00000
17 -10.1031 1.00000
18 -9.8916 1.00000
19 -9.3882 1.00000
20 -8.0891 1.00000
21 -7.5584 1.00000
22 -7.3146 1.00000
23 -7.0926 1.00000
24 -6.8192 1.00000
25 -6.5900 1.00000
26 -6.4236 1.00000
27 -2.9201 -0.00000
28 -1.3910 -0.00000
29 -0.4919 -0.00000
30 -0.1902 -0.00000
31 -0.1370 -0.00000
32 -0.0028 -0.00000
33 0.1273 -0.00000
34 0.2459 -0.00000
35 0.3024 -0.00000
36 0.3209 -0.00000
37 0.3934 -0.00000
38 0.4077 -0.00000
39 0.4438 -0.00000
40 0.4611 -0.00000
41 0.4899 -0.00000
42 0.5132 -0.00000
43 0.5298 -0.00000
44 0.5836 -0.00000
45 0.5994 -0.00000
46 0.6109 -0.00000
47 0.6577 -0.00000
48 0.6787 -0.00000
49 0.7239 -0.00000
50 0.7350 -0.00000
51 0.7431 -0.00000
52 0.7972 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.682 27.468 0.008 -0.003 0.001 0.016 -0.005 0.002
27.468 38.338 0.012 -0.004 0.002 0.022 -0.006 0.003
0.008 0.012 4.365 -0.001 0.001 8.143 -0.001 0.003
-0.003 -0.004 -0.001 4.368 0.001 -0.001 8.150 0.002
0.001 0.002 0.001 0.001 4.361 0.003 0.002 8.136
0.016 0.022 8.143 -0.001 0.003 15.202 -0.003 0.005
-0.005 -0.006 -0.001 8.150 0.002 -0.003 15.214 0.004
0.002 0.003 0.003 0.002 8.136 0.005 0.004 15.188
pseudopotential strength for first ion, spin component: 2
19.616 27.376 0.006 0.020 0.005 0.011 0.037 0.010
27.376 38.211 0.008 0.027 0.007 0.015 0.051 0.014
0.006 0.008 4.341 0.000 0.000 8.098 0.001 0.001
0.020 0.027 0.000 4.330 -0.002 0.001 8.080 -0.004
0.005 0.007 0.000 -0.002 4.339 0.001 -0.004 8.096
0.011 0.015 8.098 0.001 0.001 15.119 0.002 0.001
0.037 0.051 0.001 8.080 -0.004 0.002 15.085 -0.008
0.010 0.014 0.001 -0.004 8.096 0.001 -0.008 15.114
total augmentation occupancy for first ion, spin component: 1
9.478 -4.914 -1.493 2.474 0.277 0.582 -0.872 -0.093
-4.914 2.902 0.925 -1.674 -0.206 -0.335 0.512 0.059
-1.493 0.925 5.040 -0.653 -0.409 -1.623 0.229 0.161
2.474 -1.674 -0.653 2.703 -0.660 0.225 -0.676 0.257
0.277 -0.206 -0.409 -0.660 5.182 0.160 0.259 -1.661
0.582 -0.335 -1.623 0.225 0.160 0.549 -0.087 -0.061
-0.872 0.512 0.229 -0.676 0.259 -0.087 0.203 -0.095
-0.093 0.059 0.161 0.257 -1.661 -0.061 -0.095 0.559
total augmentation occupancy for first ion, spin component: 2
0.588 -0.412 -0.020 0.048 0.009 -0.000 0.026 0.005
-0.412 0.391 0.055 -0.302 -0.057 -0.002 0.009 0.002
-0.020 0.055 0.113 -0.086 -0.016 -0.040 0.006 0.004
0.048 -0.302 -0.086 0.571 0.087 0.004 -0.053 -0.002
0.009 -0.057 -0.016 0.087 0.122 0.003 -0.001 -0.047
-0.000 -0.002 -0.040 0.004 0.003 0.015 -0.001 -0.002
0.026 0.009 0.006 -0.053 -0.001 -0.001 0.008 -0.002
0.005 0.002 0.004 -0.002 -0.047 -0.002 -0.002 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1221.07229 2593.71607 718.42503 101.10636 -643.21951 -532.17530
Hartree 1766.94910 3085.84445 1591.49903 127.28661 -514.29517 -434.89926
E(xc) -214.52690 -214.44896 -215.31875 -0.25047 -0.12240 -0.03225
Local -3548.46998 -6240.54358 -2888.00713 -230.29010 1147.37598 962.10596
n-local -87.86510 -88.61873 -93.15490 0.48959 -5.38677 -2.93734
augment 13.51402 14.01076 14.88469 -0.04629 1.58203 0.83795
Kinetic 846.17566 848.88097 867.15900 5.75125 12.29682 5.37179
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.2067587 -0.2148654 -3.5688789 4.0469552 -1.7690109 -1.7284473
in kB -0.2946349 -0.0286877 -0.4764981 0.5403283 -0.2361891 -0.2307733
external PRESSURE = -0.2666069 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.256E+02 0.180E+02 0.100E+03 -.266E+02 -.220E+02 -.101E+03 0.116E+01 0.416E+01 0.129E+01 -.123E-03 -.188E-04 0.221E-04
-.296E+02 -.670E+02 0.164E+03 0.303E+02 0.664E+02 -.166E+03 -.662E+00 0.350E+00 0.657E+00 0.862E-05 -.162E-04 0.101E-04
-.332E+02 -.217E+03 -.248E+02 0.334E+02 0.218E+03 0.250E+02 0.213E-01 -.497E+00 0.187E+00 -.860E-06 -.324E-04 -.143E-04
0.160E+03 0.150E+03 -.941E+02 -.166E+03 -.152E+03 0.974E+02 0.587E+01 0.218E+01 -.320E+01 0.379E-04 0.442E-04 -.208E-04
-.212E+03 -.252E+02 0.101E+03 0.215E+03 0.285E+02 -.104E+03 -.414E+01 -.297E+01 0.311E+01 -.547E-05 0.934E-04 -.778E-04
0.167E+03 -.146E+03 0.417E+02 -.170E+03 0.151E+03 -.445E+02 0.244E+01 -.513E+01 0.292E+01 0.239E-04 -.894E-04 0.423E-04
0.241E+02 -.474E+01 0.826E+02 -.266E+02 0.393E+01 -.864E+02 0.286E+01 0.800E+00 0.445E+01 0.386E-05 -.307E-05 0.873E-05
0.334E+02 -.724E+02 0.703E+01 -.377E+02 0.762E+02 -.777E+01 0.440E+01 -.372E+01 0.343E+00 0.220E-05 -.386E-05 0.358E-05
-.481E+02 -.501E+02 -.463E+02 0.517E+02 0.513E+02 0.504E+02 -.377E+01 -.151E+01 -.389E+01 -.447E-05 0.230E-05 0.198E-06
0.417E+01 0.791E+02 -.374E+02 -.310E+01 -.849E+02 0.399E+02 -.138E+01 0.526E+01 -.225E+01 0.348E-06 0.279E-04 -.616E-05
0.431E+02 -.992E+01 -.687E+02 -.449E+02 0.136E+02 0.730E+02 0.174E+01 -.360E+01 -.414E+01 0.316E-05 0.744E-05 -.373E-05
0.698E+02 0.318E+02 0.356E+02 -.742E+02 -.324E+02 -.396E+02 0.403E+01 0.351E+00 0.398E+01 0.621E-05 0.125E-04 0.277E-06
0.426E+01 0.353E-01 0.270E+00 -.426E+01 -.358E-01 -.270E+00 0.106E-02 0.687E-03 -.380E-03 -.545E-05 0.232E-05 0.464E-06
-.574E+02 0.283E+02 0.677E+02 0.598E+02 -.307E+02 -.718E+02 -.234E+01 0.246E+01 0.441E+01 -.114E-04 0.114E-04 0.459E-05
-.825E+02 -.359E+02 -.286E+02 0.871E+02 0.391E+02 0.319E+02 -.391E+01 -.302E+01 -.327E+01 -.104E-04 0.703E-07 -.110E-04
0.847E+02 -.838E+01 0.202E+02 -.897E+02 0.728E+01 -.212E+02 0.524E+01 0.800E+00 0.133E+01 0.606E-05 -.108E-04 0.202E-05
0.252E+02 -.722E+02 -.374E+02 -.250E+02 0.764E+02 0.404E+02 -.169E+00 -.447E+01 -.314E+01 0.401E-06 -.102E-04 0.461E-05
0.126E+02 -.324E+02 0.658E+02 -.102E+02 0.334E+02 -.705E+02 -.260E+01 -.873E+00 0.488E+01 -.479E-05 -.111E-04 0.667E-05
-.908E+02 0.237E+03 -.862E+01 0.122E+03 -.256E+03 0.627E+01 -.313E+02 0.188E+02 0.237E+01 -.498E-04 -.236E-04 -.192E-04
-.218E+03 0.168E+03 -.120E+03 0.232E+03 -.193E+03 0.145E+03 -.145E+02 0.255E+02 -.245E+02 -.704E-04 0.109E-03 -.593E-04
0.148E+03 -.189E+02 -.175E+03 -.154E+03 0.554E+01 0.205E+03 0.663E+01 0.136E+02 -.305E+02 -.844E-05 -.200E-04 0.460E-04
-----------------------------------------------------------------------------------------------
0.303E+02 -.485E+02 0.450E+02 -.284E-13 0.266E-13 0.114E-12 -.303E+02 0.485E+02 -.450E+02 -.201E-03 0.713E-04 -.607E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.08173 9.53411 10.21549 0.121077 0.214463 0.203217
7.26626 11.50950 9.08599 -0.022535 -0.278275 -0.855303
7.10695 12.62688 9.80746 0.206823 0.815188 0.371641
4.68184 7.62346 11.44948 -0.101803 -0.139400 0.048647
8.33685 10.51985 9.49353 -0.197233 0.353853 -0.411871
4.25351 11.58157 10.27011 -0.092376 -0.133653 0.131551
6.66273 11.33498 8.16143 0.359964 -0.002071 0.643261
6.27654 13.32684 9.72394 0.058090 0.056340 -0.398621
7.83971 12.90515 10.57515 -0.142854 -0.275066 0.142572
4.91912 6.64957 11.86505 -0.315826 -0.513172 0.233948
4.35221 8.30348 12.24088 -0.144500 0.063916 0.162464
3.90339 7.55344 10.68196 -0.306515 -0.187743 0.002009
24.64418 9.98511 9.69293 -0.000107 -0.000102 -0.000791
8.79810 10.02934 8.61495 0.060469 0.003943 0.229199
9.05769 11.07708 10.08081 0.737748 0.148903 0.046645
3.18850 11.40128 10.01251 0.222030 -0.300285 0.337910
4.29694 12.49135 10.90718 0.115314 -0.313568 -0.188164
4.77227 11.75439 9.31319 -0.138382 0.156076 0.141594
5.88947 8.05955 10.87149 0.232101 -0.154940 0.021662
7.78248 9.54086 10.38644 -0.956548 0.258532 -0.246367
4.85603 10.46323 10.97099 0.305061 0.227062 -0.615203
-----------------------------------------------------------------------------------
total drift: -0.003810 0.006292 0.003740
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.4681819758 eV
energy without entropy= -111.4739798812 energy(sigma->0) = -111.47011461
d Force = 0.2069198E-01[-0.333E-02, 0.447E-01] d Energy = 0.1996163E-01 0.730E-03
d Force = 0.7463911E+01[ 0.829E+01, 0.663E+01] d Ewald = 0.7463806E+01 0.105E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3974715E-01 (-0.1369813E+01)
number of electron 53.9999966 magnetization 1.9999999
augmentation part 2.4241062 magnetization 0.0455022
free energy = -0.111507922369E+03 energy without entropy= -0.111513720274E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2965408E-01 (-0.3408376E-01)
number of electron 53.9999966 magnetization 1.9999999
augmentation part 2.4243483 magnetization 0.0455714
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8700
0.8700
free energy = -0.111537576444E+03 energy without entropy= -0.111543374350E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 3) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.9227254E-03 (-0.7585401E-03)
number of electron 53.9999966 magnetization 1.9999998
augmentation part 2.4236798 magnetization 0.0456471
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1779
1.0076 1.3481
free energy = -0.111538499170E+03 energy without entropy= -0.111544297075E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.5665891E-03 (-0.3785774E-03)
number of electron 53.9999966 magnetization 1.9999998
augmentation part 2.4239092 magnetization 0.0454717
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2455
2.0279 1.0062 0.7024
free energy = -0.111537932581E+03 energy without entropy= -0.111543730486E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 5) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.1529779E-02 (-0.9489962E-04)
number of electron 53.9999966 magnetization 1.9999998
augmentation part 2.4239412 magnetization 0.0454668
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2071
2.2252 0.9756 0.9756 0.6522
free energy = -0.111539462359E+03 energy without entropy= -0.111545260265E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 6) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.3242346E-03 (-0.1999826E-04)
number of electron 53.9999966 magnetization 1.9999998
augmentation part 2.4237264 magnetization 0.0454796
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1878
2.3430 1.1184 1.1184 0.7070 0.6523
free energy = -0.111539786594E+03 energy without entropy= -0.111545584499E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 7) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.5731106E-04 (-0.2024206E-05)
number of electron 53.9999966 magnetization 1.9999998
augmentation part 2.4237821 magnetization 0.0454781
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1971
2.3645 1.2763 1.2763 0.8201 0.8201 0.6255
free energy = -0.111539843905E+03 energy without entropy= -0.111545641810E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 8) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.6693688E-04 (-0.1878801E-05)
number of electron 53.9999966 magnetization 1.9999997
augmentation part 2.4238445 magnetization 0.0454731
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2102
2.5078 1.6190 1.2525 0.8937 0.8937 0.6179 0.6865
free energy = -0.111539910842E+03 energy without entropy= -0.111545708747E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 9) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.6362396E-04 (-0.3659643E-06)
number of electron 53.9999966 magnetization 1.9999997
augmentation part 2.4238306 magnetization 0.0454745
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2085
2.5468 1.8205 0.9681 0.9681 1.1260 0.9319 0.6919 0.6148
free energy = -0.111539974466E+03 energy without entropy= -0.111545772371E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 10) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.5051772E-04 (-0.2071504E-06)
number of electron 53.9999966 magnetization 1.9999997
augmentation part 2.4238257 magnetization 0.0454743
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2566
2.5286 2.1362 1.3626 1.3626 0.9076 0.9076 0.8131 0.6161 0.6748
free energy = -0.111540024984E+03 energy without entropy= -0.111545822889E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 11) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.5479212E-04 (-0.1549818E-06)
number of electron 53.9999966 magnetization 1.9999997
augmentation part 2.4238325 magnetization 0.0454716
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2579
2.4908 2.3978 1.5205 1.4157 0.9209 0.9209 0.8175 0.8175 0.6563 0.6206
free energy = -0.111540079776E+03 energy without entropy= -0.111545877681E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 12) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2364460E-04 (-0.8360226E-07)
number of electron 53.9999966 magnetization 1.9999997
augmentation part 2.4238373 magnetization 0.0454699
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3026
2.6399 2.4314 1.6436 1.6436 0.9530 0.9530 1.0327 1.0327 0.7342 0.6459
0.6185
free energy = -0.111540103420E+03 energy without entropy= -0.111545901326E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 13) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.2899267E-04 (-0.1413746E-06)
number of electron 53.9999966 magnetization 1.9999997
augmentation part 2.4238345 magnetization 0.0454689
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3649
3.4450 2.5332 1.7726 1.7726 0.9683 0.9683 1.1096 0.9636 0.8637 0.7241
0.6177 0.6400
free energy = -0.111540132413E+03 energy without entropy= -0.111545930318E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 14) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1657979E-04 (-0.5679027E-07)
number of electron 53.9999966 magnetization 1.9999997
augmentation part 2.4238381 magnetization 0.0454681
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3565
3.8746 2.5183 1.7017 1.7017 1.0923 1.0923 0.8837 0.8837 0.9828 0.9538
0.6930 0.6229 0.6340
free energy = -0.111540148993E+03 energy without entropy= -0.111545946898E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 15) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.5662589E-05 (-0.3320915E-07)
number of electron 53.9999966 magnetization 1.9999997
augmentation part 2.4238381 magnetization 0.0454681
free energy = -0.111540154655E+03 energy without entropy= -0.111545952561E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0134 2 -59.2031 3 -58.9456 4 -59.3324 5 -59.8720
6 -59.7005 7 -42.5038 8 -42.4168 9 -42.3603 10 -41.7408
11 -41.6414 12 -41.7562 13 -18.0974 14 -42.0146 15 -42.0521
16 -41.9398 17 -41.9692 18 -42.0782 19 -80.3431 20 -80.3785
21 -80.5307
E-fermi : -4.0971 XC(G=0): -0.2560 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6020 1.00000
2 -25.0010 1.00000
3 -24.8483 1.00000
4 -19.6607 1.00000
5 -16.9753 1.00000
6 -16.8510 1.00000
7 -16.3889 1.00000
8 -14.4735 1.00000
9 -12.8347 1.00000
10 -12.2879 1.00000
11 -11.8826 1.00000
12 -11.4167 1.00000
13 -11.0707 1.00000
14 -11.0014 1.00000
15 -10.7939 1.00000
16 -10.4712 1.00000
17 -10.1497 1.00000
18 -9.8627 1.00000
19 -9.5372 1.00000
20 -8.3406 1.00000
21 -7.7104 1.00000
22 -7.5327 1.00000
23 -7.4612 1.00000
24 -7.1982 1.00000
25 -6.9127 1.00000
26 -6.6928 1.00000
27 -6.5182 1.00000
28 -4.2655 1.00000
29 -1.8449 -0.00000
30 -0.5301 -0.00000
31 -0.2283 -0.00000
32 -0.1867 -0.00000
33 -0.0872 -0.00000
34 0.0411 -0.00000
35 0.2006 -0.00000
36 0.2680 -0.00000
37 0.2731 -0.00000
38 0.3091 -0.00000
39 0.3356 -0.00000
40 0.3464 -0.00000
41 0.3855 -0.00000
42 0.4017 -0.00000
43 0.4110 -0.00000
44 0.4749 -0.00000
45 0.5070 -0.00000
46 0.5444 -0.00000
47 0.5542 -0.00000
48 0.5770 -0.00000
49 0.6317 -0.00000
50 0.6445 -0.00000
51 0.6647 -0.00000
52 0.7014 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5039 1.00000
2 -24.8910 1.00000
3 -24.7462 1.00000
4 -19.6160 1.00000
5 -16.9351 1.00000
6 -16.8177 1.00000
7 -16.3439 1.00000
8 -14.3843 1.00000
9 -12.7482 1.00000
10 -12.2465 1.00000
11 -11.8275 1.00000
12 -11.3341 1.00000
13 -10.9914 1.00000
14 -10.9646 1.00000
15 -10.7678 1.00000
16 -10.4465 1.00000
17 -10.1225 1.00000
18 -9.8327 1.00000
19 -9.4780 1.00000
20 -8.1170 1.00000
21 -7.5955 1.00000
22 -7.3296 1.00000
23 -7.1219 1.00000
24 -6.7272 1.00000
25 -6.6077 1.00000
26 -6.4547 1.00000
27 -2.8817 -0.00000
28 -1.4413 -0.00000
29 -0.4755 -0.00000
30 -0.1794 -0.00000
31 -0.1433 -0.00000
32 0.0066 -0.00000
33 0.1209 -0.00000
34 0.2230 -0.00000
35 0.3014 -0.00000
36 0.3165 -0.00000
37 0.3910 -0.00000
38 0.4086 -0.00000
39 0.4147 -0.00000
40 0.4683 -0.00000
41 0.4811 -0.00000
42 0.5177 -0.00000
43 0.5349 -0.00000
44 0.5846 -0.00000
45 0.5914 -0.00000
46 0.6033 -0.00000
47 0.6512 -0.00000
48 0.6706 -0.00000
49 0.7130 -0.00000
50 0.7494 -0.00000
51 0.7535 -0.00000
52 0.7830 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.682 27.467 0.008 -0.002 0.001 0.015 -0.004 0.001
27.467 38.337 0.011 -0.003 0.001 0.021 -0.005 0.002
0.008 0.011 4.365 -0.001 0.001 8.143 -0.001 0.002
-0.002 -0.003 -0.001 4.369 0.001 -0.001 8.151 0.002
0.001 0.001 0.001 0.001 4.362 0.002 0.002 8.138
0.015 0.021 8.143 -0.001 0.002 15.202 -0.003 0.004
-0.004 -0.005 -0.001 8.151 0.002 -0.003 15.215 0.004
0.001 0.002 0.002 0.002 8.138 0.004 0.004 15.192
pseudopotential strength for first ion, spin component: 2
19.616 27.376 0.006 0.020 0.005 0.011 0.038 0.010
27.376 38.211 0.008 0.028 0.007 0.015 0.052 0.013
0.006 0.008 4.341 0.000 0.000 8.099 0.001 0.000
0.020 0.028 0.000 4.331 -0.002 0.001 8.081 -0.005
0.005 0.007 0.000 -0.002 4.340 0.000 -0.005 8.098
0.011 0.015 8.099 0.001 0.000 15.120 0.002 0.001
0.038 0.052 0.001 8.081 -0.005 0.002 15.086 -0.008
0.010 0.013 0.000 -0.005 8.098 0.001 -0.008 15.118
total augmentation occupancy for first ion, spin component: 1
9.683 -5.032 -1.345 2.496 0.426 0.525 -0.881 -0.151
-5.032 2.962 0.833 -1.686 -0.295 -0.302 0.517 0.091
-1.345 0.833 5.089 -0.575 -0.431 -1.641 0.202 0.171
2.496 -1.686 -0.575 2.715 -0.649 0.198 -0.680 0.255
0.426 -0.295 -0.431 -0.649 5.384 0.170 0.256 -1.736
0.525 -0.302 -1.641 0.198 0.170 0.555 -0.077 -0.065
-0.881 0.517 0.202 -0.680 0.256 -0.077 0.204 -0.094
-0.151 0.091 0.171 0.255 -1.736 -0.065 -0.094 0.587
total augmentation occupancy for first ion, spin component: 2
0.589 -0.410 -0.017 0.045 0.013 -0.001 0.026 0.004
-0.410 0.385 0.049 -0.298 -0.063 -0.002 0.008 0.003
-0.017 0.049 0.111 -0.078 -0.017 -0.040 0.005 0.004
0.045 -0.298 -0.078 0.575 0.095 0.003 -0.053 -0.002
0.013 -0.063 -0.017 0.095 0.128 0.003 -0.001 -0.049
-0.001 -0.002 -0.040 0.003 0.003 0.015 -0.000 -0.002
0.026 0.008 0.005 -0.053 -0.001 -0.000 0.008 -0.002
0.004 0.003 0.004 -0.002 -0.049 -0.002 -0.002 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1221.53664 2590.52233 725.71591 103.47804 -640.14519 -530.35310
Hartree 1762.19879 3088.17842 1597.87335 131.95212 -512.66047 -436.01092
E(xc) -214.61819 -214.55381 -215.39781 -0.25695 -0.12313 -0.02618
Local -3542.79981 -6241.15778 -2901.54687 -237.92284 1142.43529 962.15448
n-local -87.80832 -88.85132 -93.50804 0.50729 -5.25298 -2.96378
augment 13.52790 14.08833 14.93523 -0.03500 1.54379 0.82172
Kinetic 845.80789 849.69015 867.86019 5.88819 12.01989 5.32725
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.2109384 -1.1395348 -3.1238828 3.6108536 -2.1828112 -1.0505328
in kB -0.1616782 -0.1521447 -0.4170845 0.4821023 -0.2914376 -0.1402616
external PRESSURE = -0.2436358 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.289E+02 0.220E+02 0.998E+02 -.295E+02 -.256E+02 -.101E+03 0.650E+00 0.374E+01 0.124E+01 0.107E-03 -.367E-04 0.107E-03
-.310E+02 -.712E+02 0.166E+03 0.316E+02 0.715E+02 -.167E+03 -.542E+00 0.551E+00 0.127E+01 0.124E-03 -.205E-03 0.144E-03
-.331E+02 -.214E+03 -.246E+02 0.333E+02 0.215E+03 0.243E+02 0.727E-01 -.835E+00 -.310E+00 0.562E-04 -.194E-03 0.118E-03
0.160E+03 0.149E+03 -.938E+02 -.165E+03 -.151E+03 0.971E+02 0.583E+01 0.213E+01 -.317E+01 -.420E-04 -.136E-03 0.200E-03
-.213E+03 -.230E+02 0.996E+02 0.217E+03 0.263E+02 -.103E+03 -.407E+01 -.298E+01 0.330E+01 0.247E-03 -.191E-03 0.140E-03
0.169E+03 -.146E+03 0.418E+02 -.172E+03 0.151E+03 -.447E+02 0.262E+01 -.514E+01 0.291E+01 -.146E-04 -.703E-04 0.145E-03
0.253E+02 -.467E+01 0.832E+02 -.284E+02 0.371E+01 -.879E+02 0.315E+01 0.861E+00 0.469E+01 0.322E-04 -.455E-04 0.635E-04
0.338E+02 -.725E+02 0.723E+01 -.384E+02 0.764E+02 -.798E+01 0.451E+01 -.375E+01 0.400E+00 0.802E-05 -.642E-04 0.346E-04
-.489E+02 -.497E+02 -.470E+02 0.530E+02 0.510E+02 0.515E+02 -.396E+01 -.145E+01 -.404E+01 0.212E-04 -.683E-04 0.205E-04
0.437E+01 0.787E+02 -.372E+02 -.337E+01 -.843E+02 0.396E+02 -.134E+01 0.521E+01 -.222E+01 0.194E-04 -.528E-04 0.560E-04
0.429E+02 -.101E+02 -.683E+02 -.447E+02 0.137E+02 0.725E+02 0.172E+01 -.358E+01 -.410E+01 -.244E-04 -.106E-04 0.733E-04
0.697E+02 0.316E+02 0.354E+02 -.740E+02 -.321E+02 -.393E+02 0.402E+01 0.353E+00 0.395E+01 -.351E-04 -.241E-04 0.322E-04
0.426E+01 0.353E-01 0.270E+00 -.426E+01 -.358E-01 -.270E+00 0.107E-02 0.669E-03 -.352E-03 0.154E-04 -.567E-05 0.403E-05
-.577E+02 0.297E+02 0.672E+02 0.601E+02 -.324E+02 -.715E+02 -.237E+01 0.260E+01 0.441E+01 0.906E-04 -.600E-04 0.395E-04
-.826E+02 -.350E+02 -.278E+02 0.869E+02 0.379E+02 0.308E+02 -.387E+01 -.290E+01 -.313E+01 0.750E-04 -.757E-04 0.324E-04
0.851E+02 -.802E+01 0.205E+02 -.903E+02 0.685E+01 -.215E+02 0.530E+01 0.827E+00 0.137E+01 -.200E-04 -.344E-05 0.495E-04
0.256E+02 -.729E+02 -.366E+02 -.253E+02 0.773E+02 0.396E+02 -.161E+00 -.458E+01 -.308E+01 -.253E-04 -.487E-04 0.135E-04
0.127E+02 -.320E+02 0.662E+02 -.102E+02 0.331E+02 -.711E+02 -.262E+01 -.830E+00 0.490E+01 -.564E-05 -.289E-04 0.671E-04
-.908E+02 0.238E+03 -.761E+01 0.122E+03 -.257E+03 0.502E+01 -.313E+02 0.191E+02 0.265E+01 0.281E-03 -.176E-03 0.147E-03
-.218E+03 0.163E+03 -.122E+03 0.233E+03 -.187E+03 0.146E+03 -.148E+02 0.244E+02 -.246E+02 0.324E-03 -.963E-04 0.189E-03
0.146E+03 -.190E+02 -.178E+03 -.151E+03 0.621E+01 0.209E+03 0.592E+01 0.129E+02 -.309E+02 0.102E-03 -.282E-04 0.110E-03
-----------------------------------------------------------------------------------------------
0.313E+02 -.465E+02 0.444E+02 -.114E-12 0.142E-12 -.568E-13 -.313E+02 0.465E+02 -.444E+02 0.134E-02 -.162E-02 0.179E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.07519 9.53300 10.22115 -0.032271 0.119954 0.078092
7.27263 11.51335 9.06549 0.069146 0.854808 0.408014
7.10582 12.63584 9.81698 0.221941 -0.354677 -0.630467
4.67887 7.61675 11.45019 -0.047543 -0.188557 0.081410
8.33115 10.53025 9.48590 0.002824 0.320243 -0.086783
4.25847 11.57945 10.27263 0.023644 -0.062455 -0.045877
6.66681 11.34086 8.17150 0.023025 -0.102257 0.028261
6.27621 13.32517 9.72844 -0.098208 0.223882 -0.356614
7.83618 12.89204 10.57443 0.126465 -0.118073 0.454489
4.91294 6.63754 11.86731 -0.335370 -0.353773 0.181343
4.35052 8.30160 12.24219 -0.104362 -0.001980 0.096224
3.89787 7.54679 10.68279 -0.253777 -0.172461 0.028866
24.64434 9.98531 9.69268 -0.000225 0.000430 -0.000591
8.78989 10.01997 8.62338 0.102375 -0.070230 0.121004
9.07067 11.08550 10.07113 0.445615 -0.031544 -0.100683
3.19996 11.39533 10.01278 0.065710 -0.343515 0.332321
4.29958 12.49703 10.89124 0.116378 -0.236168 -0.074693
4.77768 11.74408 9.31634 -0.138083 0.200371 0.063575
5.89167 8.04873 10.86901 0.093779 -0.062868 0.055483
7.75727 9.56498 10.39223 -0.497923 0.295961 -0.255606
4.87277 10.47740 10.97319 0.216860 0.082911 -0.377768
-----------------------------------------------------------------------------------
total drift: -0.000347 -0.005078 0.001935
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.5401546554 eV
energy without entropy= -111.5459525607 energy(sigma->0) = -111.54208729
d Force = 0.7158650E-01[ 0.309E-01, 0.112E+00] d Energy = 0.7197268E-01-0.386E-03
d Force =-0.4561534E+01[-0.448E+01,-0.465E+01] d Ewald =-0.4561565E+01 0.312E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.071973 1 .order -0.071587 -0.112228 -0.030945
(g-gl).g = 0.172E+00 g.g = 0.305E+00 gl.gl = 0.397E+00
g(Force) = 0.305E+00 g(Stress)= 0.000E+00 ortho = 0.919E-02
gamma = 0.43237
trial = 0.36318
opt step = 0.49626 (harmonic = 0.50145) maximal distance =0.03295707
next E = -111.545843 (d E = -0.07766)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.5971677E-03 (-0.1841638E+00)
number of electron 53.9999978 magnetization 1.9999996
augmentation part 2.4256142 magnetization 0.0452335
free energy = -0.111540746161E+03 energy without entropy= -0.111546544066E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 2) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.4510844E-02 (-0.4553560E-02)
number of electron 53.9999978 magnetization 1.9999996
augmentation part 2.4252400 magnetization 0.0452649
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8742
0.8742
free energy = -0.111545257005E+03 energy without entropy= -0.111551054910E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 3) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.5254894E-03 (-0.1065155E-03)
number of electron 53.9999978 magnetization 1.9999996
augmentation part 2.4252548 magnetization 0.0452624
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1715
0.9913 1.3516
free energy = -0.111545782494E+03 energy without entropy= -0.111551580399E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.2147546E-03 (-0.6088988E-04)
number of electron 53.9999978 magnetization 1.9999996
augmentation part 2.4255334 magnetization 0.0451912
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2324
2.0361 0.9830 0.6781
free energy = -0.111545567740E+03 energy without entropy= -0.111551365645E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 5) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.4812778E-03 (-0.1372374E-04)
number of electron 53.9999978 magnetization 1.9999996
augmentation part 2.4254803 magnetization 0.0451938
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1814
2.1880 0.9408 0.9408 0.6563
free energy = -0.111546049017E+03 energy without entropy= -0.111551846923E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 6) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.3128581E-04 (-0.4272433E-05)
number of electron 53.9999978 magnetization 1.9999996
augmentation part 2.4253610 magnetization 0.0452060
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1693
2.3163 1.0876 1.0876 0.7026 0.6522
free energy = -0.111546080303E+03 energy without entropy= -0.111551878208E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 7) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2036401E-04 (-0.4152824E-06)
number of electron 53.9999978 magnetization 1.9999996
augmentation part 2.4253872 magnetization 0.0452030
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1865
2.3393 1.2219 1.2219 0.8567 0.8567 0.6227
free energy = -0.111546100667E+03 energy without entropy= -0.111551898573E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 8) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1601900E-04 (-0.3364290E-06)
number of electron 53.9999978 magnetization 1.9999996
augmentation part 2.4254079 magnetization 0.0452015
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2012
2.4846 1.5380 1.2722 0.9047 0.9047 0.6839 0.6206
free energy = -0.111546116686E+03 energy without entropy= -0.111551914592E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 9) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1670779E-04 (-0.7029696E-07)
number of electron 53.9999978 magnetization 1.9999996
augmentation part 2.4254046 magnetization 0.0452022
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2043
2.5269 1.7620 0.9594 0.9594 1.1753 0.9387 0.6945 0.6178
free energy = -0.111546133394E+03 energy without entropy= -0.111551931299E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 10) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1253694E-04 (-0.3239286E-07)
number of electron 53.9999978 magnetization 1.9999996
augmentation part 2.4254034 magnetization 0.0452020
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2564
2.5363 2.1473 1.3387 1.3387 0.9219 0.9219 0.8112 0.6212 0.6708
free energy = -0.111546145931E+03 energy without entropy= -0.111551943836E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 11) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1586282E-04 (-0.3101339E-07)
number of electron 53.9999978 magnetization 1.9999996
augmentation part 2.4254052 magnetization 0.0452011
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2493
2.5480 2.3223 1.4466 1.4466 0.9116 0.9116 0.8177 0.8177 0.6354 0.6354
free energy = -0.111546161794E+03 energy without entropy= -0.111551959699E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 12) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4916811E-05 (-0.1199801E-07)
number of electron 53.9999978 magnetization 1.9999996
augmentation part 2.4254052 magnetization 0.0452011
free energy = -0.111546166711E+03 energy without entropy= -0.111551964616E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0069 2 -59.1943 3 -58.9366 4 -59.3422 5 -59.8821
6 -59.6961 7 -42.5742 8 -42.4324 9 -42.4008 10 -41.7329
11 -41.6412 12 -41.7567 13 -18.4450 14 -42.0338 15 -42.0289
16 -41.9529 17 -41.9791 18 -42.0734 19 -80.3428 20 -80.3889
21 -80.5407
E-fermi : -4.0898 XC(G=0): -0.2537 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6055 1.00000
2 -25.0096 1.00000
3 -24.8618 1.00000
4 -19.6420 1.00000
5 -16.9772 1.00000
6 -16.8614 1.00000
7 -16.3932 1.00000
8 -14.5009 1.00000
9 -12.8435 1.00000
10 -12.2929 1.00000
11 -11.8933 1.00000
12 -11.4080 1.00000
13 -11.0783 1.00000
14 -11.0055 1.00000
15 -10.8078 1.00000
16 -10.4779 1.00000
17 -10.1558 1.00000
18 -9.8380 1.00000
19 -9.5692 1.00000
20 -8.3510 1.00000
21 -7.7237 1.00000
22 -7.5330 1.00000
23 -7.4636 1.00000
24 -7.2084 1.00000
25 -6.8787 1.00000
26 -6.6991 1.00000
27 -6.5281 1.00000
28 -4.2582 1.00000
29 -1.8644 -0.00000
30 -0.5263 -0.00000
31 -0.2227 -0.00000
32 -0.1875 -0.00000
33 -0.0841 -0.00000
34 0.0410 -0.00000
35 0.2002 -0.00000
36 0.2702 -0.00000
37 0.2751 -0.00000
38 0.3101 -0.00000
39 0.3387 -0.00000
40 0.3490 -0.00000
41 0.3870 -0.00000
42 0.4036 -0.00000
43 0.4087 -0.00000
44 0.4786 -0.00000
45 0.5086 -0.00000
46 0.5483 -0.00000
47 0.5572 -0.00000
48 0.5805 -0.00000
49 0.6343 -0.00000
50 0.6476 -0.00000
51 0.6667 -0.00000
52 0.7054 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5067 1.00000
2 -24.8985 1.00000
3 -24.7632 1.00000
4 -19.5990 1.00000
5 -16.9371 1.00000
6 -16.8269 1.00000
7 -16.3484 1.00000
8 -14.4139 1.00000
9 -12.7568 1.00000
10 -12.2520 1.00000
11 -11.8390 1.00000
12 -11.3268 1.00000
13 -10.9954 1.00000
14 -10.9704 1.00000
15 -10.7815 1.00000
16 -10.4537 1.00000
17 -10.1289 1.00000
18 -9.8087 1.00000
19 -9.5114 1.00000
20 -8.1289 1.00000
21 -7.6074 1.00000
22 -7.3352 1.00000
23 -7.1325 1.00000
24 -6.6953 1.00000
25 -6.6137 1.00000
26 -6.4633 1.00000
27 -2.8688 -0.00000
28 -1.4627 -0.00000
29 -0.4707 -0.00000
30 -0.1754 -0.00000
31 -0.1407 -0.00000
32 0.0115 -0.00000
33 0.1217 -0.00000
34 0.2255 -0.00000
35 0.3039 -0.00000
36 0.3193 -0.00000
37 0.3957 -0.00000
38 0.4119 -0.00000
39 0.4204 -0.00000
40 0.4720 -0.00000
41 0.4850 -0.00000
42 0.5186 -0.00000
43 0.5342 -0.00000
44 0.5900 -0.00000
45 0.5972 -0.00000
46 0.6076 -0.00000
47 0.6530 -0.00000
48 0.6752 -0.00000
49 0.7158 -0.00000
50 0.7514 -0.00000
51 0.7572 -0.00000
52 0.7877 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.682 27.467 0.008 -0.002 0.001 0.015 -0.003 0.001
27.467 38.337 0.011 -0.003 0.001 0.020 -0.004 0.002
0.008 0.011 4.365 -0.001 0.001 8.143 -0.001 0.002
-0.002 -0.003 -0.001 4.369 0.001 -0.001 8.151 0.002
0.001 0.001 0.001 0.001 4.362 0.002 0.002 8.138
0.015 0.020 8.143 -0.001 0.002 15.202 -0.002 0.004
-0.003 -0.004 -0.001 8.151 0.002 -0.002 15.216 0.004
0.001 0.002 0.002 0.002 8.138 0.004 0.004 15.193
pseudopotential strength for first ion, spin component: 2
19.616 27.376 0.006 0.020 0.005 0.010 0.038 0.010
27.376 38.211 0.008 0.028 0.007 0.014 0.053 0.013
0.006 0.008 4.341 0.000 0.000 8.100 0.001 0.000
0.020 0.028 0.000 4.331 -0.003 0.001 8.081 -0.005
0.005 0.007 0.000 -0.003 4.341 0.000 -0.005 8.099
0.010 0.014 8.100 0.001 0.000 15.121 0.002 0.000
0.038 0.053 0.001 8.081 -0.005 0.002 15.087 -0.008
0.010 0.013 0.000 -0.005 8.099 0.000 -0.008 15.119
total augmentation occupancy for first ion, spin component: 1
9.761 -5.077 -1.288 2.504 0.483 0.503 -0.885 -0.173
-5.077 2.986 0.799 -1.690 -0.330 -0.290 0.519 0.104
-1.288 0.799 5.108 -0.546 -0.438 -1.647 0.192 0.174
2.504 -1.690 -0.546 2.720 -0.645 0.188 -0.682 0.254
0.483 -0.330 -0.438 -0.645 5.459 0.173 0.255 -1.764
0.503 -0.290 -1.647 0.188 0.173 0.557 -0.073 -0.067
-0.885 0.519 0.192 -0.682 0.255 -0.073 0.205 -0.093
-0.173 0.104 0.174 0.254 -1.764 -0.067 -0.093 0.598
total augmentation occupancy for first ion, spin component: 2
0.589 -0.409 -0.015 0.043 0.014 -0.001 0.026 0.004
-0.409 0.384 0.047 -0.296 -0.065 -0.002 0.008 0.003
-0.015 0.047 0.110 -0.076 -0.017 -0.040 0.005 0.004
0.043 -0.296 -0.076 0.576 0.098 0.003 -0.053 -0.002
0.014 -0.065 -0.017 0.098 0.131 0.003 -0.001 -0.049
-0.001 -0.002 -0.040 0.003 0.003 0.015 -0.000 -0.002
0.026 0.008 0.005 -0.053 -0.001 -0.000 0.008 -0.002
0.004 0.003 0.004 -0.002 -0.049 -0.002 -0.002 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1221.68095 2589.40022 728.32279 104.32520 -638.99728 -529.62764
Hartree 1760.43828 3089.00079 1600.19767 133.61543 -512.03067 -436.41230
E(xc) -214.65156 -214.59168 -215.42660 -0.25951 -0.12357 -0.02393
Local -3540.66607 -6241.37428 -2906.43936 -240.64913 1140.57501 962.13047
n-local -87.77738 -88.92746 -93.62608 0.51797 -5.20172 -2.97744
augment 13.53235 14.11501 14.95310 -0.03168 1.52922 0.81526
Kinetic 845.68412 849.99107 868.12174 5.93505 11.92303 5.31294
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.8151796 -1.4421846 -2.9525991 3.4533228 -2.3259807 -0.7826528
in kB -0.1088385 -0.1925530 -0.3942156 0.4610696 -0.3105528 -0.1044957
external PRESSURE = -0.2318690 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.301E+02 0.235E+02 0.997E+02 -.306E+02 -.270E+02 -.101E+03 0.453E+00 0.357E+01 0.122E+01 0.424E-03 -.385E-03 0.319E-03
-.315E+02 -.727E+02 0.167E+03 0.322E+02 0.733E+02 -.168E+03 -.491E+00 0.621E+00 0.150E+01 0.169E-03 -.275E-03 0.414E-03
-.331E+02 -.213E+03 -.245E+02 0.332E+02 0.213E+03 0.240E+02 0.889E-01 -.945E+00 -.490E+00 0.127E-03 -.573E-03 0.915E-04
0.159E+03 0.148E+03 -.937E+02 -.165E+03 -.151E+03 0.970E+02 0.582E+01 0.211E+01 -.316E+01 -.337E-04 -.114E-03 0.332E-03
-.214E+03 -.221E+02 0.991E+02 0.218E+03 0.254E+02 -.102E+03 -.404E+01 -.298E+01 0.337E+01 0.465E-03 -.672E-03 0.427E-03
0.170E+03 -.146E+03 0.418E+02 -.173E+03 0.151E+03 -.448E+02 0.269E+01 -.514E+01 0.290E+01 -.298E-03 -.788E-04 0.210E-03
0.257E+02 -.465E+01 0.834E+02 -.291E+02 0.362E+01 -.884E+02 0.326E+01 0.885E+00 0.477E+01 0.695E-04 -.733E-04 0.995E-04
0.340E+02 -.725E+02 0.730E+01 -.387E+02 0.765E+02 -.807E+01 0.455E+01 -.376E+01 0.421E+00 0.350E-05 -.100E-03 0.444E-04
-.492E+02 -.495E+02 -.472E+02 0.534E+02 0.509E+02 0.519E+02 -.404E+01 -.143E+01 -.410E+01 0.548E-04 -.131E-03 0.232E-04
0.445E+01 0.786E+02 -.371E+02 -.347E+01 -.841E+02 0.395E+02 -.132E+01 0.519E+01 -.221E+01 0.866E-05 -.743E-05 0.579E-04
0.428E+02 -.101E+02 -.681E+02 -.446E+02 0.137E+02 0.723E+02 0.171E+01 -.358E+01 -.409E+01 -.322E-04 -.421E-04 0.607E-04
0.697E+02 0.315E+02 0.354E+02 -.739E+02 -.320E+02 -.393E+02 0.402E+01 0.354E+00 0.394E+01 -.342E-04 -.246E-04 0.104E-03
0.426E+01 0.353E-01 0.270E+00 -.426E+01 -.358E-01 -.270E+00 0.108E-02 0.660E-03 -.334E-03 0.825E-05 -.630E-05 0.420E-05
-.577E+02 0.302E+02 0.670E+02 0.602E+02 -.330E+02 -.714E+02 -.238E+01 0.266E+01 0.440E+01 0.191E-03 -.180E-03 0.274E-04
-.827E+02 -.347E+02 -.275E+02 0.869E+02 0.374E+02 0.304E+02 -.386E+01 -.286E+01 -.308E+01 0.171E-03 -.140E-03 0.852E-04
0.852E+02 -.789E+01 0.205E+02 -.905E+02 0.670E+01 -.216E+02 0.532E+01 0.837E+00 0.139E+01 -.583E-04 -.322E-04 0.919E-04
0.258E+02 -.732E+02 -.363E+02 -.255E+02 0.776E+02 0.393E+02 -.158E+00 -.462E+01 -.306E+01 -.767E-04 -.796E-04 0.302E-04
0.128E+02 -.319E+02 0.664E+02 -.103E+02 0.329E+02 -.713E+02 -.263E+01 -.814E+00 0.490E+01 -.429E-04 -.439E-04 0.107E-03
-.908E+02 0.238E+03 -.724E+01 0.122E+03 -.258E+03 0.456E+01 -.313E+02 0.191E+02 0.275E+01 0.469E-03 -.262E-03 0.520E-03
-.219E+03 0.162E+03 -.123E+03 0.233E+03 -.185E+03 0.147E+03 -.149E+02 0.240E+02 -.246E+02 0.865E-03 -.110E-02 0.516E-03
0.145E+03 -.191E+02 -.179E+03 -.150E+03 0.648E+01 0.210E+03 0.565E+01 0.126E+02 -.310E+02 -.332E-03 -.400E-03 0.328E-03
-----------------------------------------------------------------------------------------------
0.317E+02 -.458E+02 0.442E+02 0.568E-13 -.462E-13 -.853E-13 -.317E+02 0.458E+02 -.442E+02 0.212E-02 -.472E-02 0.389E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.07280 9.53260 10.22323 -0.094668 0.081563 0.032364
7.27497 11.51477 9.05798 0.123734 1.247946 0.879628
7.10541 12.63913 9.82047 0.219769 -0.749016 -0.991418
4.67778 7.61430 11.45045 -0.027048 -0.206254 0.093143
8.32906 10.53406 9.48310 0.076967 0.301316 0.029278
4.26029 11.57868 10.27355 0.066279 -0.036176 -0.110975
6.66831 11.34301 8.17518 -0.119284 -0.143901 -0.214975
6.27609 13.32456 9.73009 -0.157353 0.285821 -0.341622
7.83489 12.88723 10.57416 0.231509 -0.062099 0.573748
4.91068 6.63313 11.86813 -0.342182 -0.296464 0.162333
4.34991 8.30092 12.24267 -0.089997 -0.026412 0.072180
3.89585 7.54435 10.68309 -0.234663 -0.167230 0.038504
24.64439 9.98538 9.69259 -0.000413 0.000300 -0.000602
8.78688 10.01654 8.62647 0.115906 -0.097099 0.084648
9.07542 11.08858 10.06759 0.339285 -0.094831 -0.151753
3.20416 11.39315 10.01288 0.007472 -0.360162 0.330046
4.30055 12.49912 10.88540 0.116456 -0.208762 -0.034834
4.77966 11.74031 9.31749 -0.138462 0.216150 0.034628
5.89248 8.04476 10.86810 0.043987 -0.028418 0.067486
7.74803 9.57381 10.39435 -0.321631 0.312275 -0.261670
4.87891 10.48260 10.97400 0.184336 0.031453 -0.290138
-----------------------------------------------------------------------------------
total drift: 0.003894 -0.002566 0.003487
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.5461667105 eV
energy without entropy= -111.5519646159 energy(sigma->0) = -111.54809935
d Force = 0.5859266E-02[ 0.379E-03, 0.113E-01] d Energy = 0.6012055E-02-0.153E-03
d Force =-0.1628949E+01[-0.162E+01,-0.164E+01] d Ewald =-0.1628952E+01 0.284E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3652784E-01 (-0.1132167E+01)
number of electron 54.0000030 magnetization 1.9999996
augmentation part 2.4302685 magnetization 0.0442004
free energy = -0.111582689631E+03 energy without entropy= -0.111588487536E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 2) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2318854E-01 (-0.2789001E-01)
number of electron 54.0000029 magnetization 1.9999996
augmentation part 2.4308678 magnetization 0.0443458
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8935
0.8935
free energy = -0.111605878170E+03 energy without entropy= -0.111611676075E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 3) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) : 0.1009565E-03 (-0.8436162E-03)
number of electron 54.0000029 magnetization 1.9999996
augmentation part 2.4304689 magnetization 0.0442437
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1595
0.9430 1.3761
free energy = -0.111605777214E+03 energy without entropy= -0.111611575119E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.3994919E-03 (-0.4665487E-03)
number of electron 54.0000029 magnetization 1.9999996
augmentation part 2.4310670 magnetization 0.0440267
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1921
1.9451 0.9567 0.6744
free energy = -0.111605377722E+03 energy without entropy= -0.111611175627E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1481019E-02 (-0.8684293E-04)
number of electron 54.0000029 magnetization 1.9999996
augmentation part 2.4309662 magnetization 0.0440634
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1742
2.1124 0.9634 0.9634 0.6578
free energy = -0.111606858740E+03 energy without entropy= -0.111612656646E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4452889E-03 (-0.3912378E-04)
number of electron 54.0000029 magnetization 1.9999997
augmentation part 2.4305844 magnetization 0.0441073
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1875
2.3414 1.0990 1.0990 0.7510 0.6474
free energy = -0.111607304029E+03 energy without entropy= -0.111613101935E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 7) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3248672E-03 (-0.5178853E-05)
number of electron 54.0000029 magnetization 1.9999997
augmentation part 2.4306760 magnetization 0.0440993
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1885
2.3636 1.1745 1.1745 0.8953 0.8953 0.6279
free energy = -0.111607628896E+03 energy without entropy= -0.111613426802E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 8) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2790228E-03 (-0.2463117E-05)
number of electron 54.0000029 magnetization 1.9999997
augmentation part 2.4307728 magnetization 0.0440909
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1884
2.4549 1.3653 1.3653 0.9011 0.9011 0.7058 0.6254
free energy = -0.111607907919E+03 energy without entropy= -0.111613705825E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 9) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.2121403E-03 (-0.4629277E-06)
number of electron 54.0000029 magnetization 1.9999997
augmentation part 2.4307577 magnetization 0.0440894
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2088
2.5115 1.5457 1.5457 0.9165 0.9165 0.9357 0.6843 0.6142
free energy = -0.111608120059E+03 energy without entropy= -0.111613917965E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 10) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.2051981E-03 (-0.3160489E-06)
number of electron 54.0000029 magnetization 1.9999997
augmentation part 2.4307507 magnetization 0.0440889
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2329
2.5416 2.1294 1.1807 1.1807 0.9509 0.9509 0.8775 0.6142 0.6700
free energy = -0.111608325258E+03 energy without entropy= -0.111614123163E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 11) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1407215E-03 (-0.2186761E-06)
number of electron 54.0000029 magnetization 1.9999997
augmentation part 2.4307525 magnetization 0.0440875
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2454
2.5843 2.3256 1.3765 1.3765 0.9203 0.9203 0.8375 0.8375 0.6175 0.6583
free energy = -0.111608465979E+03 energy without entropy= -0.111614263884E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 12) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.1151251E-03 (-0.1776499E-06)
number of electron 54.0000029 magnetization 1.9999997
augmentation part 2.4307504 magnetization 0.0440848
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3302
3.0958 2.5317 1.7053 1.3020 0.9799 0.9799 1.0245 1.0245 0.7151 0.6160
0.6574
free energy = -0.111608581104E+03 energy without entropy= -0.111614379009E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 13) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.9513955E-04 (-0.2226097E-06)
number of electron 54.0000029 magnetization 1.9999997
augmentation part 2.4307536 magnetization 0.0440815
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3947
4.0234 2.5727 1.8025 1.2193 1.2193 1.1985 0.9444 0.9444 0.8558 0.7020
0.6208 0.6327
free energy = -0.111608676244E+03 energy without entropy= -0.111614474149E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 14) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3220368E-04 (-0.8524662E-07)
number of electron 54.0000029 magnetization 1.9999997
augmentation part 2.4307587 magnetization 0.0440808
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4339
4.7574 2.5610 1.7465 1.5265 1.1652 1.1652 0.9618 0.9618 1.0339 0.8374
0.6760 0.6159 0.6323
free energy = -0.111608708447E+03 energy without entropy= -0.111614506353E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 15) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1607705E-04 (-0.5085319E-07)
number of electron 54.0000029 magnetization 1.9999997
augmentation part 2.4307592 magnetization 0.0440802
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5123
5.6907 2.5528 2.0169 1.3426 1.3426 1.4220 1.2620 0.9392 0.9392 0.9815
0.7737 0.6635 0.6137 0.6321
free energy = -0.111608724524E+03 energy without entropy= -0.111614522430E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 16) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1251519E-04 (-0.3861478E-07)
number of electron 54.0000029 magnetization 1.9999997
augmentation part 2.4307577 magnetization 0.0440799
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5739
6.4989 2.5879 2.4006 1.5932 1.5932 1.2461 1.2461 0.9417 0.9417 0.9648
0.9648 0.7304 0.6564 0.6133 0.6299
free energy = -0.111608737040E+03 energy without entropy= -0.111614534945E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 17) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.6697262E-05 (-0.2088196E-07)
number of electron 54.0000029 magnetization 1.9999997
augmentation part 2.4307577 magnetization 0.0440799
free energy = -0.111608743737E+03 energy without entropy= -0.111614541642E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9671 2 -59.1623 3 -58.9228 4 -59.3591 5 -59.9126
6 -59.6880 7 -42.5687 8 -42.3721 9 -42.3325 10 -41.7073
11 -41.6204 12 -41.7245 13 -17.2106 14 -42.0619 15 -41.9961
16 -41.9805 17 -42.0125 18 -42.0888 19 -80.3146 20 -80.4240
21 -80.5705
E-fermi : -4.0434 XC(G=0): -0.2542 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6154 1.00000
2 -25.0582 1.00000
3 -24.8640 1.00000
4 -19.7269 1.00000
5 -16.9949 1.00000
6 -16.8882 1.00000
7 -16.3876 1.00000
8 -14.4736 1.00000
9 -12.8578 1.00000
10 -12.3232 1.00000
11 -11.9167 1.00000
12 -11.4072 1.00000
13 -11.0866 1.00000
14 -11.0228 1.00000
15 -10.8414 1.00000
16 -10.4769 1.00000
17 -10.1659 1.00000
18 -9.8652 1.00000
19 -9.5262 1.00000
20 -8.3498 1.00000
21 -7.7406 1.00000
22 -7.5332 1.00000
23 -7.4860 1.00000
24 -7.2260 1.00000
25 -6.8953 1.00000
26 -6.7084 1.00000
27 -6.5563 1.00000
28 -4.2118 1.00000
29 -1.7647 -0.00000
30 -0.5201 -0.00000
31 -0.2257 -0.00000
32 -0.1833 -0.00000
33 -0.0815 -0.00000
34 0.0417 -0.00000
35 0.2026 -0.00000
36 0.2704 -0.00000
37 0.2762 -0.00000
38 0.3015 -0.00000
39 0.3356 -0.00000
40 0.3557 -0.00000
41 0.3863 -0.00000
42 0.4013 -0.00000
43 0.4212 -0.00000
44 0.4810 -0.00000
45 0.5129 -0.00000
46 0.5444 -0.00000
47 0.5638 -0.00000
48 0.5829 -0.00000
49 0.6277 -0.00000
50 0.6567 -0.00000
51 0.6761 -0.00000
52 0.6991 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5118 1.00000
2 -24.9440 1.00000
3 -24.7719 1.00000
4 -19.6882 1.00000
5 -16.9579 1.00000
6 -16.8533 1.00000
7 -16.3497 1.00000
8 -14.3898 1.00000
9 -12.7696 1.00000
10 -12.2842 1.00000
11 -11.8637 1.00000
12 -11.3304 1.00000
13 -10.9974 1.00000
14 -10.9888 1.00000
15 -10.8144 1.00000
16 -10.4537 1.00000
17 -10.1386 1.00000
18 -9.8363 1.00000
19 -9.4708 1.00000
20 -8.1285 1.00000
21 -7.6253 1.00000
22 -7.3595 1.00000
23 -7.1519 1.00000
24 -6.7387 1.00000
25 -6.6134 1.00000
26 -6.4932 1.00000
27 -2.7741 -0.00000
28 -1.4052 -0.00000
29 -0.4678 -0.00000
30 -0.1731 -0.00000
31 -0.1469 -0.00000
32 0.0170 -0.00000
33 0.1232 -0.00000
34 0.2237 -0.00000
35 0.3027 -0.00000
36 0.3176 -0.00000
37 0.3805 -0.00000
38 0.4186 -0.00000
39 0.4235 -0.00000
40 0.4712 -0.00000
41 0.4848 -0.00000
42 0.5189 -0.00000
43 0.5355 -0.00000
44 0.5796 -0.00000
45 0.5922 -0.00000
46 0.6104 -0.00000
47 0.6567 -0.00000
48 0.6786 -0.00000
49 0.7165 -0.00000
50 0.7455 -0.00000
51 0.7583 -0.00000
52 0.7887 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.680 27.465 0.008 -0.001 0.001 0.014 -0.002 0.001
27.465 38.333 0.011 -0.001 0.001 0.020 -0.002 0.002
0.008 0.011 4.365 -0.001 0.001 8.144 -0.001 0.002
-0.001 -0.001 -0.001 4.369 0.001 -0.001 8.152 0.002
0.001 0.001 0.001 0.001 4.363 0.002 0.002 8.140
0.014 0.020 8.144 -0.001 0.002 15.203 -0.002 0.003
-0.002 -0.002 -0.001 8.152 0.002 -0.002 15.217 0.004
0.001 0.002 0.002 0.002 8.140 0.003 0.004 15.196
pseudopotential strength for first ion, spin component: 2
19.614 27.373 0.006 0.022 0.005 0.011 0.040 0.010
27.373 38.206 0.008 0.030 0.008 0.015 0.056 0.014
0.006 0.008 4.342 0.000 -0.000 8.100 0.001 -0.000
0.022 0.030 0.000 4.331 -0.003 0.001 8.081 -0.005
0.005 0.008 -0.000 -0.003 4.342 -0.000 -0.005 8.100
0.011 0.015 8.100 0.001 -0.000 15.122 0.002 -0.000
0.040 0.056 0.001 8.081 -0.005 0.002 15.087 -0.009
0.010 0.014 -0.000 -0.005 8.100 -0.000 -0.009 15.122
total augmentation occupancy for first ion, spin component: 1
10.008 -5.223 -1.110 2.536 0.617 0.435 -0.896 -0.224
-5.223 3.065 0.690 -1.711 -0.411 -0.251 0.526 0.133
-1.110 0.690 5.163 -0.465 -0.469 -1.668 0.163 0.187
2.536 -1.711 -0.465 2.742 -0.646 0.160 -0.689 0.256
0.617 -0.411 -0.469 -0.646 5.683 0.186 0.257 -1.849
0.435 -0.251 -1.668 0.160 0.186 0.564 -0.063 -0.072
-0.896 0.526 0.163 -0.689 0.257 -0.063 0.207 -0.094
-0.224 0.133 0.187 0.256 -1.849 -0.072 -0.094 0.630
total augmentation occupancy for first ion, spin component: 2
0.599 -0.415 -0.011 0.042 0.016 -0.002 0.027 0.003
-0.415 0.386 0.040 -0.297 -0.070 -0.000 0.008 0.004
-0.011 0.040 0.110 -0.068 -0.016 -0.041 0.005 0.004
0.042 -0.297 -0.068 0.587 0.106 0.002 -0.054 -0.003
0.016 -0.070 -0.016 0.106 0.138 0.003 -0.001 -0.051
-0.002 -0.000 -0.041 0.002 0.003 0.015 -0.000 -0.002
0.027 0.008 0.005 -0.054 -0.001 -0.000 0.008 -0.002
0.003 0.004 0.004 -0.003 -0.051 -0.002 -0.002 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1221.49510 2595.46746 729.46541 106.67817 -634.25269 -531.67167
Hartree 1758.48455 3093.98469 1603.54444 138.22006 -512.02497 -437.70835
E(xc) -214.76678 -214.69057 -215.52765 -0.26505 -0.11231 -0.02021
Local -3538.32722 -6252.12001 -2911.38399 -248.17571 1136.70429 965.23611
n-local -87.49072 -89.05909 -93.81415 0.46568 -5.07618 -2.94662
augment 13.52775 14.14519 14.99705 -0.02457 1.48604 0.80910
Kinetic 845.52613 850.47393 869.30259 6.08938 11.53570 5.44692
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.6070547 -0.8542630 -2.4721604 2.9879637 -1.7401375 -0.8547125
in kB -0.0810508 -0.1140567 -0.3300699 0.3989373 -0.2323341 -0.1141168
external PRESSURE = -0.1750592 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.327E+02 0.279E+02 0.994E+02 -.331E+02 -.311E+02 -.101E+03 0.333E-01 0.300E+01 0.126E+01 0.155E-03 -.948E-04 -.110E-04
-.338E+02 -.723E+02 0.170E+03 0.344E+02 0.726E+02 -.171E+03 -.349E+00 0.280E+00 0.136E+01 -.832E-05 0.134E-05 0.138E-04
-.324E+02 -.217E+03 -.262E+02 0.324E+02 0.218E+03 0.262E+02 0.108E+00 -.626E+00 -.339E+00 0.649E-05 0.162E-04 0.130E-04
0.158E+03 0.147E+03 -.932E+02 -.164E+03 -.150E+03 0.964E+02 0.573E+01 0.210E+01 -.314E+01 0.107E-03 -.516E-05 0.457E-05
-.215E+03 -.200E+02 0.988E+02 0.219E+03 0.233E+02 -.102E+03 -.396E+01 -.305E+01 0.361E+01 -.597E-04 -.924E-04 0.103E-03
0.173E+03 -.146E+03 0.420E+02 -.175E+03 0.152E+03 -.451E+02 0.284E+01 -.516E+01 0.294E+01 -.381E-04 0.148E-03 -.888E-04
0.260E+02 -.392E+01 0.835E+02 -.295E+02 0.280E+01 -.885E+02 0.330E+01 0.992E+00 0.475E+01 -.540E-05 -.576E-06 0.738E-05
0.338E+02 -.726E+02 0.705E+01 -.383E+02 0.764E+02 -.775E+01 0.446E+01 -.370E+01 0.383E+00 -.612E-07 0.184E-05 0.216E-05
-.489E+02 -.492E+02 -.478E+02 0.529E+02 0.505E+02 0.523E+02 -.393E+01 -.135E+01 -.408E+01 0.713E-05 0.238E-05 0.725E-05
0.478E+01 0.781E+02 -.368E+02 -.384E+01 -.834E+02 0.391E+02 -.126E+01 0.514E+01 -.218E+01 0.147E-04 0.944E-05 0.692E-05
0.426E+02 -.103E+02 -.677E+02 -.444E+02 0.138E+02 0.717E+02 0.169E+01 -.356E+01 -.403E+01 0.130E-04 -.137E-04 0.785E-05
0.694E+02 0.312E+02 0.351E+02 -.735E+02 -.317E+02 -.389E+02 0.399E+01 0.349E+00 0.389E+01 0.223E-04 0.254E-05 0.154E-04
0.426E+01 0.353E-01 0.269E+00 -.426E+01 -.358E-01 -.269E+00 0.105E-02 0.654E-03 -.291E-03 0.965E-05 -.466E-06 0.215E-05
-.578E+02 0.315E+02 0.664E+02 0.603E+02 -.344E+02 -.708E+02 -.240E+01 0.278E+01 0.434E+01 0.282E-05 -.643E-06 0.116E-04
-.830E+02 -.336E+02 -.267E+02 0.871E+02 0.362E+02 0.295E+02 -.387E+01 -.276E+01 -.297E+01 0.720E-05 -.101E-05 0.109E-04
0.857E+02 -.740E+01 0.204E+02 -.912E+02 0.615E+01 -.215E+02 0.537E+01 0.887E+00 0.139E+01 -.242E-05 0.120E-04 0.909E-06
0.261E+02 -.738E+02 -.358E+02 -.258E+02 0.784E+02 0.389E+02 -.157E+00 -.471E+01 -.303E+01 0.174E-06 0.180E-04 -.173E-06
0.129E+02 -.318E+02 0.668E+02 -.104E+02 0.329E+02 -.719E+02 -.266E+01 -.808E+00 0.495E+01 0.103E-04 0.847E-05 -.597E-05
-.909E+02 0.239E+03 -.691E+01 0.122E+03 -.259E+03 0.403E+01 -.313E+02 0.192E+02 0.301E+01 0.601E-04 -.307E-04 0.364E-04
-.218E+03 0.158E+03 -.123E+03 0.234E+03 -.181E+03 0.147E+03 -.152E+02 0.232E+02 -.245E+02 -.435E-05 -.484E-04 0.366E-04
0.144E+03 -.191E+02 -.182E+03 -.149E+03 0.705E+01 0.213E+03 0.513E+01 0.120E+02 -.312E+02 0.491E-04 -.394E-04 -.173E-04
-----------------------------------------------------------------------------------------------
0.325E+02 -.442E+02 0.436E+02 0.284E-13 0.178E-13 -.568E-13 -.325E+02 0.442E+02 -.436E+02 0.347E-03 -.107E-03 0.156E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.06648 9.53286 10.22802 -0.308005 -0.176356 -0.140905
7.28155 11.53479 9.05426 0.260584 0.568280 0.377787
7.10754 12.63577 9.81422 0.111792 0.150853 -0.387355
4.67513 7.60633 11.45227 -0.020832 -0.182227 0.075532
8.32574 10.54617 9.47764 0.194216 0.250744 0.256013
4.26501 11.57657 10.27396 0.087084 -0.001983 -0.189601
6.66981 11.34556 8.17998 -0.161472 -0.120823 -0.251470
6.27369 13.32720 9.72887 0.026717 0.144666 -0.313837
7.83535 12.87631 10.58145 0.073508 -0.077769 0.410412
4.90126 6.61983 11.87208 -0.328503 -0.148666 0.108995
4.34738 8.29912 12.24467 -0.045307 -0.114166 -0.005511
3.88839 7.53696 10.68425 -0.130959 -0.146404 0.100114
24.64450 9.98554 9.69239 -0.000423 0.000686 -0.000628
8.78215 10.00802 8.63410 0.069205 -0.069153 0.033061
9.09003 11.09375 10.05808 0.147148 -0.207464 -0.201994
3.21306 11.38365 10.01760 -0.103299 -0.371209 0.305320
4.30416 12.50063 10.87268 0.106817 -0.112683 0.069041
4.78192 11.73535 9.32039 -0.115283 0.245329 -0.103047
5.89477 8.03607 10.86712 -0.103365 0.022469 0.134389
7.72428 9.59661 10.39522 0.135220 0.384415 -0.248038
4.89429 10.49391 10.97173 0.105158 -0.038541 -0.028279
-----------------------------------------------------------------------------------
total drift: 0.004503 -0.011169 0.006794
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.6087437369 eV
energy without entropy= -111.6145416422 energy(sigma->0) = -111.61067637
d Force = 0.6196743E-01[ 0.400E-01, 0.840E-01] d Energy = 0.6257703E-01-0.610E-03
d Force =-0.7024159E+01[-0.698E+01,-0.706E+01] d Ewald =-0.7024033E+01-0.126E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.062577 1 .order -0.061967 -0.083951 -0.039983
(g-gl).g = 0.300E+00 g.g = 0.293E+00 gl.gl = 0.305E+00
g(Force) = 0.293E+00 g(Stress)= 0.000E+00 ortho = 0.285E-02
gamma = 0.98394
trial = 0.28347
opt step = 0.50781 (harmonic = 0.54125) maximal distance =0.04083276
next E = -111.624868 (d E = -0.07870)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3707008E-03 (-0.7108363E+00)
number of electron 54.0000046 magnetization 1.9999998
augmentation part 2.4346205 magnetization 0.0433194
free energy = -0.111609107740E+03 energy without entropy= -0.111614905646E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 2) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1462772E-01 (-0.1753121E-01)
number of electron 54.0000046 magnetization 1.9999998
augmentation part 2.4348946 magnetization 0.0433895
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8960
0.8960
free energy = -0.111623735459E+03 energy without entropy= -0.111629533364E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 3) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.9143020E-04 (-0.4757094E-03)
number of electron 54.0000046 magnetization 1.9999998
augmentation part 2.4347580 magnetization 0.0433262
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1565
0.9496 1.3634
free energy = -0.111623826889E+03 energy without entropy= -0.111629624795E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.1602421E-03 (-0.3117852E-03)
number of electron 54.0000046 magnetization 1.9999998
augmentation part 2.4351966 magnetization 0.0431819
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1867
1.9275 0.9605 0.6722
free energy = -0.111623666647E+03 energy without entropy= -0.111629464553E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 5) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1102007E-02 (-0.5226936E-04)
number of electron 54.0000046 magnetization 1.9999998
augmentation part 2.4351025 magnetization 0.0432180
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1884
2.1164 0.9891 0.9891 0.6592
free energy = -0.111624768654E+03 energy without entropy= -0.111630566560E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2513437E-03 (-0.2791150E-04)
number of electron 54.0000046 magnetization 1.9999998
augmentation part 2.4348031 magnetization 0.0432482
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1847
2.3393 1.0915 1.0915 0.7510 0.6501
free energy = -0.111625019998E+03 energy without entropy= -0.111630817903E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 7) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1778039E-03 (-0.3176085E-05)
number of electron 54.0000046 magnetization 1.9999998
augmentation part 2.4348819 magnetization 0.0432311
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1901
2.3632 1.1569 1.1569 0.9169 0.9169 0.6300
free energy = -0.111625197802E+03 energy without entropy= -0.111630995707E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 8) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1560950E-03 (-0.2788306E-05)
number of electron 54.0000046 magnetization 1.9999998
augmentation part 2.4349716 magnetization 0.0432301
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1813
2.4552 1.3571 1.3571 0.8851 0.8851 0.6961 0.6332
free energy = -0.111625353897E+03 energy without entropy= -0.111631151802E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 9) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1183255E-03 (-0.3185496E-06)
number of electron 54.0000046 magnetization 1.9999998
augmentation part 2.4349547 magnetization 0.0432305
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1955
2.4870 1.5121 1.5121 0.9103 0.9103 0.9139 0.6981 0.6201
free energy = -0.111625472222E+03 energy without entropy= -0.111631270128E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 10) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.1230896E-03 (-0.3056363E-06)
number of electron 54.0000046 magnetization 1.9999998
augmentation part 2.4349407 magnetization 0.0432318
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2101
2.5314 2.0228 0.9356 0.9356 1.1377 1.1377 0.9010 0.6205 0.6683
free energy = -0.111625595312E+03 energy without entropy= -0.111631393217E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 11) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.8077252E-04 (-0.1272038E-06)
number of electron 54.0000046 magnetization 1.9999998
augmentation part 2.4349421 magnetization 0.0432307
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2061
2.5692 2.1565 1.2607 1.2607 0.8978 0.8978 0.8662 0.8662 0.6215 0.6641
free energy = -0.111625676085E+03 energy without entropy= -0.111631473990E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 12) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.6748384E-04 (-0.8745759E-07)
number of electron 54.0000046 magnetization 1.9999999
augmentation part 2.4349411 magnetization 0.0432288
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2973
2.8357 2.5109 1.5528 1.3446 0.9623 0.9623 1.0480 1.0480 0.7331 0.6190
0.6530
free energy = -0.111625743568E+03 energy without entropy= -0.111631541474E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 13) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.7480226E-04 (-0.1640424E-06)
number of electron 54.0000046 magnetization 1.9999999
augmentation part 2.4349445 magnetization 0.0432258
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3612
3.8383 2.5631 1.7978 1.2357 0.9499 0.9499 1.0990 1.0990 0.8321 0.7166
0.6267 0.6267
free energy = -0.111625818371E+03 energy without entropy= -0.111631616276E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 14) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2334364E-04 (-0.5851246E-07)
number of electron 54.0000046 magnetization 1.9999999
augmentation part 2.4349504 magnetization 0.0432251
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3955
4.4639 2.5593 1.7107 1.4723 1.0956 1.0956 0.9900 0.9900 0.9157 0.9157
0.6798 0.6183 0.6350
free energy = -0.111625841714E+03 energy without entropy= -0.111631639620E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 15) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1160569E-04 (-0.3670839E-07)
number of electron 54.0000046 magnetization 1.9999999
augmentation part 2.4349506 magnetization 0.0432246
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4959
5.5473 2.5577 1.9161 1.7023 1.2211 1.2211 0.9564 0.9564 1.1669 0.9976
0.7804 0.6688 0.6141 0.6368
free energy = -0.111625853320E+03 energy without entropy= -0.111631651225E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 16) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1028785E-04 (-0.3530009E-07)
number of electron 54.0000046 magnetization 1.9999999
augmentation part 2.4349493 magnetization 0.0432242
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5445
6.3091 2.5886 2.5012 1.5370 1.5370 1.1312 1.1312 0.9615 0.9615 0.9376
0.9376 0.7297 0.6570 0.6154 0.6325
free energy = -0.111625863608E+03 energy without entropy= -0.111631661513E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 17) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2865805E-05 (-0.1199525E-07)
number of electron 54.0000046 magnetization 1.9999999
augmentation part 2.4349493 magnetization 0.0432242
free energy = -0.111625866474E+03 energy without entropy= -0.111631664379E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9364 2 -59.1386 3 -58.9133 4 -59.3730 5 -59.9387
6 -59.6816 7 -42.5626 8 -42.3260 9 -42.2793 10 -41.6875
11 -41.6046 12 -41.6997 13 -16.7965 14 -42.0817 15 -41.9704
16 -42.0022 17 -42.0386 18 -42.1018 19 -80.2937 20 -80.4499
21 -80.5935
E-fermi : -4.0075 XC(G=0): -0.2543 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6316 1.00000
2 -25.1024 1.00000
3 -24.8488 1.00000
4 -19.7965 1.00000
5 -17.0162 1.00000
6 -16.9064 1.00000
7 -16.3814 1.00000
8 -14.4498 1.00000
9 -12.8716 1.00000
10 -12.3462 1.00000
11 -11.9344 1.00000
12 -11.4080 1.00000
13 -11.0991 1.00000
14 -11.0363 1.00000
15 -10.8669 1.00000
16 -10.4713 1.00000
17 -10.1716 1.00000
18 -9.8870 1.00000
19 -9.4889 1.00000
20 -8.3454 1.00000
21 -7.7553 1.00000
22 -7.5332 1.00000
23 -7.5041 1.00000
24 -7.2402 1.00000
25 -6.9136 1.00000
26 -6.7113 1.00000
27 -6.5768 1.00000
28 -4.1759 1.00000
29 -1.6864 -0.00000
30 -0.5167 -0.00000
31 -0.2278 -0.00000
32 -0.1835 -0.00000
33 -0.0783 -0.00000
34 0.0410 -0.00000
35 0.1977 -0.00000
36 0.2696 -0.00000
37 0.2751 -0.00000
38 0.2987 -0.00000
39 0.3339 -0.00000
40 0.3564 -0.00000
41 0.3872 -0.00000
42 0.4022 -0.00000
43 0.4192 -0.00000
44 0.4828 -0.00000
45 0.5128 -0.00000
46 0.5452 -0.00000
47 0.5643 -0.00000
48 0.5845 -0.00000
49 0.6264 -0.00000
50 0.6597 -0.00000
51 0.6751 -0.00000
52 0.7003 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5252 1.00000
2 -24.9886 1.00000
3 -24.7588 1.00000
4 -19.7608 1.00000
5 -16.9810 1.00000
6 -16.8718 1.00000
7 -16.3474 1.00000
8 -14.3687 1.00000
9 -12.7827 1.00000
10 -12.3088 1.00000
11 -11.8825 1.00000
12 -11.3350 1.00000
13 -11.0068 1.00000
14 -11.0023 1.00000
15 -10.8387 1.00000
16 -10.4484 1.00000
17 -10.1441 1.00000
18 -9.8576 1.00000
19 -9.4348 1.00000
20 -8.1260 1.00000
21 -7.6413 1.00000
22 -7.3791 1.00000
23 -7.1674 1.00000
24 -6.7768 1.00000
25 -6.6098 1.00000
26 -6.5142 1.00000
27 -2.7006 -0.00000
28 -1.3595 -0.00000
29 -0.4630 -0.00000
30 -0.1745 -0.00000
31 -0.1482 -0.00000
32 0.0201 -0.00000
33 0.1243 -0.00000
34 0.2222 -0.00000
35 0.3024 -0.00000
36 0.3185 -0.00000
37 0.3777 -0.00000
38 0.4194 -0.00000
39 0.4269 -0.00000
40 0.4733 -0.00000
41 0.4863 -0.00000
42 0.5196 -0.00000
43 0.5353 -0.00000
44 0.5797 -0.00000
45 0.5922 -0.00000
46 0.6143 -0.00000
47 0.6577 -0.00000
48 0.6800 -0.00000
49 0.7183 -0.00000
50 0.7434 -0.00000
51 0.7589 -0.00000
52 0.7912 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.679 27.463 0.008 -0.000 0.001 0.014 -0.000 0.001
27.463 38.331 0.011 -0.000 0.001 0.020 -0.000 0.002
0.008 0.011 4.365 -0.001 0.001 8.144 -0.001 0.001
-0.000 -0.000 -0.001 4.370 0.001 -0.001 8.152 0.002
0.001 0.001 0.001 0.001 4.364 0.001 0.002 8.142
0.014 0.020 8.144 -0.001 0.001 15.204 -0.002 0.003
-0.000 -0.000 -0.001 8.152 0.002 -0.002 15.218 0.004
0.001 0.002 0.001 0.002 8.142 0.003 0.004 15.199
pseudopotential strength for first ion, spin component: 2
19.612 27.371 0.006 0.023 0.006 0.011 0.042 0.011
27.371 38.203 0.008 0.031 0.008 0.015 0.059 0.015
0.006 0.008 4.342 0.000 -0.000 8.100 0.001 -0.000
0.023 0.031 0.000 4.331 -0.003 0.001 8.081 -0.005
0.006 0.008 -0.000 -0.003 4.343 -0.000 -0.005 8.102
0.011 0.015 8.100 0.001 -0.000 15.123 0.002 -0.001
0.042 0.059 0.001 8.081 -0.005 0.002 15.088 -0.010
0.011 0.015 -0.000 -0.005 8.102 -0.001 -0.010 15.125
total augmentation occupancy for first ion, spin component: 1
10.213 -5.344 -0.961 2.562 0.728 0.378 -0.906 -0.267
-5.344 3.132 0.599 -1.727 -0.479 -0.218 0.533 0.158
-0.961 0.599 5.212 -0.401 -0.489 -1.685 0.140 0.196
2.562 -1.727 -0.401 2.760 -0.647 0.137 -0.695 0.258
0.728 -0.479 -0.489 -0.647 5.866 0.195 0.259 -1.919
0.378 -0.218 -1.685 0.137 0.195 0.570 -0.054 -0.075
-0.906 0.533 0.140 -0.695 0.259 -0.054 0.209 -0.094
-0.267 0.158 0.196 0.258 -1.919 -0.075 -0.094 0.657
total augmentation occupancy for first ion, spin component: 2
0.605 -0.418 -0.007 0.040 0.018 -0.003 0.028 0.003
-0.418 0.387 0.034 -0.297 -0.074 0.000 0.008 0.004
-0.007 0.034 0.110 -0.062 -0.017 -0.041 0.004 0.004
0.040 -0.297 -0.062 0.594 0.112 0.002 -0.055 -0.003
0.018 -0.074 -0.017 0.112 0.142 0.003 -0.001 -0.052
-0.003 0.000 -0.041 0.002 0.003 0.016 -0.000 -0.002
0.028 0.008 0.004 -0.055 -0.001 -0.000 0.008 -0.002
0.003 0.004 0.004 -0.003 -0.052 -0.002 -0.002 0.020
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1221.31459 2600.29861 730.31860 108.45758 -630.43107 -533.30629
Hartree 1756.97115 3097.87117 1606.14349 141.74721 -511.99019 -438.72884
E(xc) -214.85744 -214.76819 -215.60640 -0.26987 -0.10368 -0.01709
Local -3536.48046 -6260.57173 -2915.17523 -253.93659 1133.58156 967.70268
n-local -87.24643 -89.13767 -93.95630 0.43533 -4.97108 -2.92250
augment 13.52498 14.17059 15.03086 -0.02100 1.45185 0.80426
Kinetic 845.42390 850.85856 870.23436 6.18608 11.24644 5.55143
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.4055675 -0.3345185 -2.0664746 2.5987391 -1.2161591 -0.9163569
in kB -0.0541493 -0.0446632 -0.2759049 0.3469701 -0.1623752 -0.1223472
external PRESSURE = -0.1249058 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.349E+02 0.315E+02 0.991E+02 -.350E+02 -.345E+02 -.101E+03 -.321E+00 0.252E+01 0.128E+01 0.162E-03 -.376E-04 -.161E-04
-.357E+02 -.720E+02 0.172E+03 0.363E+02 0.720E+02 -.174E+03 -.245E+00 -.134E-01 0.123E+01 -.253E-04 0.705E-04 0.177E-04
-.319E+02 -.220E+03 -.276E+02 0.318E+02 0.221E+03 0.280E+02 0.125E+00 -.352E+00 -.207E+00 0.155E-04 -.266E-04 -.258E-04
0.157E+03 0.147E+03 -.928E+02 -.163E+03 -.149E+03 0.960E+02 0.567E+01 0.209E+01 -.312E+01 0.301E-04 -.210E-04 0.278E-04
-.216E+03 -.183E+02 0.985E+02 0.220E+03 0.216E+02 -.102E+03 -.390E+01 -.311E+01 0.379E+01 -.799E-04 -.676E-04 0.101E-03
0.175E+03 -.147E+03 0.421E+02 -.177E+03 0.152E+03 -.453E+02 0.296E+01 -.517E+01 0.297E+01 -.177E-04 0.112E-03 -.641E-04
0.263E+02 -.334E+01 0.835E+02 -.298E+02 0.216E+01 -.885E+02 0.332E+01 0.108E+01 0.472E+01 0.161E-05 0.699E-05 0.141E-04
0.337E+02 -.726E+02 0.686E+01 -.379E+02 0.763E+02 -.750E+01 0.439E+01 -.365E+01 0.354E+00 0.675E-05 -.560E-05 -.576E-06
-.486E+02 -.491E+02 -.482E+02 0.524E+02 0.503E+02 0.526E+02 -.384E+01 -.129E+01 -.405E+01 0.391E-05 -.249E-05 -.277E-06
0.503E+01 0.778E+02 -.367E+02 -.414E+01 -.829E+02 0.389E+02 -.121E+01 0.511E+01 -.217E+01 0.820E-05 0.935E-06 0.105E-04
0.425E+02 -.104E+02 -.673E+02 -.442E+02 0.138E+02 0.713E+02 0.167E+01 -.355E+01 -.398E+01 0.553E-05 -.892E-05 0.115E-04
0.692E+02 0.310E+02 0.348E+02 -.732E+02 -.315E+02 -.385E+02 0.397E+01 0.345E+00 0.385E+01 0.110E-04 0.113E-05 0.119E-04
0.425E+01 0.353E-01 0.269E+00 -.426E+01 -.358E-01 -.269E+00 0.101E-02 0.653E-03 -.268E-03 0.747E-05 -.499E-06 0.173E-05
-.578E+02 0.325E+02 0.659E+02 0.603E+02 -.354E+02 -.702E+02 -.240E+01 0.288E+01 0.429E+01 0.102E-04 -.552E-05 -.327E-05
-.833E+02 -.328E+02 -.262E+02 0.872E+02 0.352E+02 0.288E+02 -.388E+01 -.268E+01 -.289E+01 0.174E-04 0.112E-04 0.164E-04
0.861E+02 -.701E+01 0.203E+02 -.917E+02 0.570E+01 -.214E+02 0.541E+01 0.926E+00 0.139E+01 0.954E-05 0.930E-05 0.618E-05
0.263E+02 -.743E+02 -.355E+02 -.261E+02 0.790E+02 0.386E+02 -.156E+00 -.478E+01 -.300E+01 0.221E-05 0.335E-05 -.344E-05
0.130E+02 -.318E+02 0.672E+02 -.105E+02 0.328E+02 -.724E+02 -.268E+01 -.804E+00 0.499E+01 0.878E-05 0.326E-05 0.624E-05
-.909E+02 0.240E+03 -.664E+01 0.122E+03 -.259E+03 0.361E+01 -.313E+02 0.193E+02 0.322E+01 0.665E-04 0.982E-05 0.219E-04
-.218E+03 0.155E+03 -.123E+03 0.234E+03 -.177E+03 0.147E+03 -.154E+02 0.225E+02 -.245E+02 -.965E-04 -.500E-04 0.108E-03
0.143E+03 -.192E+02 -.184E+03 -.147E+03 0.759E+01 0.215E+03 0.468E+01 0.115E+02 -.313E+02 0.528E-04 0.904E-05 -.298E-04
-----------------------------------------------------------------------------------------------
0.332E+02 -.429E+02 0.432E+02 0.568E-13 -.426E-13 -.114E-12 -.331E+02 0.429E+02 -.432E+02 0.200E-03 0.112E-04 0.211E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.06148 9.53307 10.23181 -0.485077 -0.388818 -0.283286
7.28676 11.55064 9.05132 0.369344 -0.046565 -0.076072
7.10923 12.63312 9.80928 0.012662 0.926796 0.147642
4.67304 7.60002 11.45371 -0.020397 -0.168143 0.068051
8.32312 10.55575 9.47332 0.294548 0.197983 0.427791
4.26874 11.57489 10.27429 0.100105 0.028972 -0.249083
6.67099 11.34757 8.18377 -0.188535 -0.098776 -0.277987
6.27179 13.32928 9.72791 0.166591 0.035693 -0.292719
7.83571 12.86767 10.58722 -0.046975 -0.086139 0.280242
4.89380 6.60931 11.87521 -0.316851 -0.033470 0.067541
4.34538 8.29769 12.24625 -0.010606 -0.182943 -0.065684
3.88250 7.53111 10.68517 -0.050413 -0.130382 0.147675
24.64459 9.98566 9.69224 -0.000461 0.001266 -0.000725
8.77841 10.00128 8.64013 0.027824 -0.041551 -0.000243
9.10160 11.09784 10.05056 -0.008137 -0.292963 -0.239099
3.22011 11.37613 10.02133 -0.190790 -0.380708 0.286468
4.30703 12.50182 10.86261 0.098658 -0.036020 0.149318
4.78371 11.73142 9.32267 -0.096676 0.268379 -0.214437
5.89658 8.02918 10.86634 -0.216578 0.066483 0.186464
7.70547 9.61465 10.39591 0.519050 0.445374 -0.242457
4.90646 10.50286 10.96993 0.042715 -0.084470 0.180599
-----------------------------------------------------------------------------------
total drift: 0.004871 -0.023209 0.009002
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.6258664737 eV
energy without entropy= -111.6316643791 energy(sigma->0) = -111.62779911
d Force = 0.1695836E-01[ 0.227E-02, 0.316E-01] d Energy = 0.1712274E-01-0.164E-03
d Force =-0.5503905E+01[-0.548E+01,-0.553E+01] d Ewald =-0.5503832E+01-0.732E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3606984E-01 (-0.6215049E+00)
number of electron 54.0000007 magnetization 1.9999999
augmentation part 2.4378675 magnetization 0.0429708
free energy = -0.111661933453E+03 energy without entropy= -0.111667731358E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1123647E-01 (-0.1354734E-01)
number of electron 54.0000007 magnetization 1.9999999
augmentation part 2.4366871 magnetization 0.0433560
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8799
0.8799
free energy = -0.111673169921E+03 energy without entropy= -0.111678967826E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.3917417E-03 (-0.3920659E-03)
number of electron 54.0000007 magnetization 1.9999999
augmentation part 2.4369230 magnetization 0.0432213
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1782
0.9770 1.3794
free energy = -0.111673561663E+03 energy without entropy= -0.111679359568E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.2095203E-03 (-0.2770568E-03)
number of electron 54.0000007 magnetization 1.9999999
augmentation part 2.4380124 magnetization 0.0430887
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2211
2.0625 0.9462 0.6547
free energy = -0.111673352143E+03 energy without entropy= -0.111679150048E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 5) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.1076196E-02 (-0.5229826E-04)
number of electron 54.0000007 magnetization 1.9999999
augmentation part 2.4378112 magnetization 0.0431209
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1583
2.2413 0.8637 0.8637 0.6644
free energy = -0.111674428338E+03 energy without entropy= -0.111680226244E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.9636275E-04 (-0.3259831E-04)
number of electron 54.0000007 magnetization 1.9999999
augmentation part 2.4373764 magnetization 0.0431591
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1552
2.3823 1.0032 1.0032 0.7390 0.6483
free energy = -0.111674524701E+03 energy without entropy= -0.111680322606E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 7) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2058266E-03 (-0.4282573E-05)
number of electron 54.0000007 magnetization 1.9999999
augmentation part 2.4374429 magnetization 0.0431517
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1477
2.3569 1.0468 1.0468 0.9085 0.9085 0.6190
free energy = -0.111674730528E+03 energy without entropy= -0.111680528433E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 8) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.1386093E-03 (-0.7249004E-06)
number of electron 54.0000007 magnetization 1.9999999
augmentation part 2.4374299 magnetization 0.0431544
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2069
2.4597 1.6828 1.1186 0.9356 0.9356 0.6932 0.6228
free energy = -0.111674869137E+03 energy without entropy= -0.111680667042E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 9) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.1603545E-03 (-0.5080201E-06)
number of electron 54.0000007 magnetization 1.9999999
augmentation part 2.4374445 magnetization 0.0431502
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2003
2.5470 1.9404 0.9258 0.9258 0.9839 0.9839 0.6797 0.6160
free energy = -0.111675029491E+03 energy without entropy= -0.111680827397E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 10) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.8540960E-04 (-0.1981654E-06)
number of electron 54.0000007 magnetization 1.9999999
augmentation part 2.4374653 magnetization 0.0431475
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2257
2.5952 2.0738 1.1990 1.1990 0.9398 0.9398 0.7978 0.6717 0.6152
free energy = -0.111675114901E+03 energy without entropy= -0.111680912806E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 11) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.9392280E-04 (-0.1938623E-06)
number of electron 54.0000007 magnetization 1.9999999
augmentation part 2.4374744 magnetization 0.0431445
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2754
2.7357 2.2619 1.6140 1.3443 0.9326 0.9326 0.8561 0.8051 0.6184 0.6529
free energy = -0.111675208824E+03 energy without entropy= -0.111681006729E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 12) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.6967966E-04 (-0.1915835E-06)
number of electron 54.0000007 magnetization 1.9999999
augmentation part 2.4374714 magnetization 0.0431424
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3571
3.4323 2.4438 1.6336 1.6336 0.9339 0.9339 0.9823 0.9823 0.6886 0.6191
0.6453
free energy = -0.111675278503E+03 energy without entropy= -0.111681076409E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 13) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.3872221E-04 (-0.1339138E-06)
number of electron 54.0000007 magnetization 1.9999999
augmentation part 2.4374677 magnetization 0.0431415
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4429
4.4193 2.5047 1.8051 1.8051 0.9352 0.9352 1.0702 1.0702 0.8384 0.6781
0.6223 0.6316
free energy = -0.111675317226E+03 energy without entropy= -0.111681115131E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 14) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1956940E-04 (-0.8376025E-07)
number of electron 54.0000007 magnetization 1.9999999
augmentation part 2.4374697 magnetization 0.0431399
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5097
5.4121 2.5569 1.9354 1.5953 1.5953 0.9237 0.9237 0.9918 0.9918 0.7837
0.6676 0.6174 0.6322
free energy = -0.111675336795E+03 energy without entropy= -0.111681134700E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 15) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.9348611E-05 (-0.3803661E-07)
number of electron 54.0000007 magnetization 1.9999999
augmentation part 2.4374697 magnetization 0.0431399
free energy = -0.111675346144E+03 energy without entropy= -0.111681144049E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9397 2 -59.1222 3 -58.8964 4 -59.4045 5 -59.9180
6 -59.6963 7 -42.4844 8 -42.3803 9 -42.2462 10 -41.7166
11 -41.6197 12 -41.7038 13 -17.7918 14 -41.9980 15 -42.0300
16 -42.0020 17 -42.0514 18 -42.1532 19 -80.3212 20 -80.4374
21 -80.6167
E-fermi : -4.0168 XC(G=0): -0.2528 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6501 1.00000
2 -25.1256 1.00000
3 -24.8780 1.00000
4 -19.7624 1.00000
5 -17.0408 1.00000
6 -16.9106 1.00000
7 -16.3943 1.00000
8 -14.4260 1.00000
9 -12.8854 1.00000
10 -12.3497 1.00000
11 -11.9336 1.00000
12 -11.4046 1.00000
13 -11.1148 1.00000
14 -11.0560 1.00000
15 -10.8833 1.00000
16 -10.4856 1.00000
17 -10.2114 1.00000
18 -9.8735 1.00000
19 -9.4688 1.00000
20 -8.3605 1.00000
21 -7.7697 1.00000
22 -7.5345 1.00000
23 -7.5010 1.00000
24 -7.2689 1.00000
25 -6.8776 1.00000
26 -6.7350 1.00000
27 -6.5578 1.00000
28 -4.1852 1.00000
29 -1.6605 -0.00000
30 -0.5171 -0.00000
31 -0.2382 -0.00000
32 -0.1723 -0.00000
33 -0.0779 -0.00000
34 0.0431 -0.00000
35 0.1961 -0.00000
36 0.2677 -0.00000
37 0.2819 -0.00000
38 0.3026 -0.00000
39 0.3355 -0.00000
40 0.3615 -0.00000
41 0.3892 -0.00000
42 0.4037 -0.00000
43 0.4183 -0.00000
44 0.4818 -0.00000
45 0.5135 -0.00000
46 0.5425 -0.00000
47 0.5602 -0.00000
48 0.5858 -0.00000
49 0.6259 -0.00000
50 0.6600 -0.00000
51 0.6703 -0.00000
52 0.7088 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5426 1.00000
2 -25.0120 1.00000
3 -24.7866 1.00000
4 -19.7292 1.00000
5 -17.0071 1.00000
6 -16.8766 1.00000
7 -16.3612 1.00000
8 -14.3478 1.00000
9 -12.7971 1.00000
10 -12.3123 1.00000
11 -11.8827 1.00000
12 -11.3359 1.00000
13 -11.0263 1.00000
14 -11.0163 1.00000
15 -10.8545 1.00000
16 -10.4621 1.00000
17 -10.1844 1.00000
18 -9.8474 1.00000
19 -9.4142 1.00000
20 -8.1327 1.00000
21 -7.6594 1.00000
22 -7.3754 1.00000
23 -7.1950 1.00000
24 -6.7600 1.00000
25 -6.6243 1.00000
26 -6.4964 1.00000
27 -2.6830 -0.00000
28 -1.3635 -0.00000
29 -0.4620 -0.00000
30 -0.1864 -0.00000
31 -0.1339 -0.00000
32 0.0234 -0.00000
33 0.1222 -0.00000
34 0.2226 -0.00000
35 0.3054 -0.00000
36 0.3185 -0.00000
37 0.3871 -0.00000
38 0.4194 -0.00000
39 0.4306 -0.00000
40 0.4810 -0.00000
41 0.4917 -0.00000
42 0.5195 -0.00000
43 0.5317 -0.00000
44 0.5803 -0.00000
45 0.5904 -0.00000
46 0.6180 -0.00000
47 0.6585 -0.00000
48 0.6826 -0.00000
49 0.7253 -0.00000
50 0.7439 -0.00000
51 0.7619 -0.00000
52 0.7925 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.680 27.464 0.007 -0.000 0.000 0.013 0.000 0.001
27.464 38.332 0.010 -0.000 0.001 0.018 0.000 0.001
0.007 0.010 4.366 -0.001 0.001 8.145 -0.001 0.001
-0.000 -0.000 -0.001 4.370 0.001 -0.001 8.153 0.002
0.000 0.001 0.001 0.001 4.364 0.001 0.002 8.142
0.013 0.018 8.145 -0.001 0.001 15.205 -0.002 0.002
0.000 0.000 -0.001 8.153 0.002 -0.002 15.219 0.004
0.001 0.001 0.001 0.002 8.142 0.002 0.004 15.200
pseudopotential strength for first ion, spin component: 2
19.613 27.371 0.005 0.023 0.006 0.010 0.043 0.010
27.371 38.204 0.007 0.032 0.008 0.014 0.060 0.014
0.005 0.007 4.342 0.000 -0.000 8.101 0.001 -0.001
0.023 0.032 0.000 4.331 -0.003 0.001 8.081 -0.006
0.006 0.008 -0.000 -0.003 4.342 -0.001 -0.006 8.101
0.010 0.014 8.101 0.001 -0.001 15.123 0.001 -0.001
0.043 0.060 0.001 8.081 -0.006 0.001 15.088 -0.010
0.010 0.014 -0.001 -0.006 8.101 -0.001 -0.010 15.124
total augmentation occupancy for first ion, spin component: 1
10.229 -5.352 -0.863 2.611 0.651 0.340 -0.924 -0.235
-5.352 3.134 0.539 -1.759 -0.436 -0.196 0.544 0.140
-0.863 0.539 5.279 -0.369 -0.497 -1.710 0.129 0.200
2.611 -1.759 -0.369 2.787 -0.669 0.126 -0.704 0.266
0.651 -0.436 -0.497 -0.669 5.797 0.199 0.267 -1.894
0.340 -0.196 -1.710 0.126 0.199 0.580 -0.050 -0.077
-0.924 0.544 0.129 -0.704 0.267 -0.050 0.213 -0.097
-0.235 0.140 0.200 0.266 -1.894 -0.077 -0.097 0.647
total augmentation occupancy for first ion, spin component: 2
0.607 -0.418 -0.005 0.041 0.015 -0.003 0.027 0.005
-0.418 0.387 0.028 -0.299 -0.074 0.001 0.008 0.003
-0.005 0.028 0.110 -0.055 -0.016 -0.042 0.004 0.004
0.041 -0.299 -0.055 0.603 0.115 0.002 -0.056 -0.003
0.015 -0.074 -0.016 0.115 0.143 0.004 -0.002 -0.052
-0.003 0.001 -0.042 0.002 0.004 0.016 -0.000 -0.002
0.027 0.008 0.004 -0.056 -0.002 -0.000 0.008 -0.002
0.005 0.003 0.004 -0.003 -0.052 -0.002 -0.002 0.020
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1216.08022 2602.44818 731.52885 113.88387 -630.39961 -532.96015
Hartree 1753.03361 3098.60617 1607.15964 146.22792 -511.72191 -438.41667
E(xc) -214.85725 -214.78462 -215.61300 -0.26502 -0.10668 -0.01021
Local -3527.10329 -6263.34491 -2917.66776 -263.74461 1132.89287 967.03216
n-local -87.43012 -89.10371 -93.96985 0.43737 -4.89531 -2.93547
augment 13.56075 14.19213 15.05139 -0.04159 1.44269 0.79387
Kinetic 845.08967 850.83553 870.55937 5.79197 11.37505 5.42525
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.6822599 -0.2070856 -2.0071994 2.2899038 -1.4129068 -1.0712148
in kB -0.0910918 -0.0276490 -0.2679908 0.3057360 -0.1886439 -0.1430230
external PRESSURE = -0.1289105 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.345E+02 0.350E+02 0.101E+03 -.349E+02 -.376E+02 -.102E+03 0.197E+00 0.222E+01 0.122E+01 -.213E-04 0.295E-04 0.128E-04
-.367E+02 -.733E+02 0.174E+03 0.372E+02 0.733E+02 -.175E+03 -.340E+00 0.155E-01 0.112E+01 -.913E-05 0.147E-03 0.197E-04
-.318E+02 -.221E+03 -.272E+02 0.318E+02 0.222E+03 0.276E+02 0.268E+00 -.519E+00 -.250E+00 0.430E-04 -.795E-04 -.190E-04
0.156E+03 0.147E+03 -.924E+02 -.162E+03 -.149E+03 0.956E+02 0.562E+01 0.215E+01 -.315E+01 -.175E-04 -.108E-03 0.715E-04
-.217E+03 -.186E+02 0.986E+02 0.221E+03 0.218E+02 -.102E+03 -.395E+01 -.324E+01 0.367E+01 -.641E-07 0.136E-03 -.362E-05
0.175E+03 -.146E+03 0.429E+02 -.178E+03 0.151E+03 -.461E+02 0.298E+01 -.516E+01 0.310E+01 0.519E-04 0.448E-05 -.327E-05
0.264E+02 -.288E+01 0.830E+02 -.298E+02 0.173E+01 -.877E+02 0.330E+01 0.111E+01 0.458E+01 0.202E-04 0.116E-04 0.614E-04
0.342E+02 -.726E+02 0.713E+01 -.386E+02 0.764E+02 -.779E+01 0.449E+01 -.366E+01 0.393E+00 0.278E-04 -.380E-04 0.101E-04
-.484E+02 -.482E+02 -.489E+02 0.521E+02 0.494E+02 0.532E+02 -.381E+01 -.114E+01 -.408E+01 -.264E-04 -.324E-04 -.217E-04
0.539E+01 0.776E+02 -.366E+02 -.450E+01 -.827E+02 0.388E+02 -.115E+01 0.512E+01 -.218E+01 -.724E-06 -.633E-04 0.396E-04
0.424E+02 -.106E+02 -.671E+02 -.441E+02 0.140E+02 0.710E+02 0.166E+01 -.356E+01 -.396E+01 -.252E-04 -.350E-05 0.581E-04
0.691E+02 0.308E+02 0.346E+02 -.731E+02 -.313E+02 -.383E+02 0.396E+01 0.341E+00 0.381E+01 -.449E-04 -.290E-04 -.545E-05
0.425E+01 0.351E-01 0.269E+00 -.425E+01 -.356E-01 -.269E+00 0.108E-02 0.640E-03 -.258E-03 0.140E-04 -.272E-05 0.544E-05
-.575E+02 0.333E+02 0.656E+02 0.598E+02 -.362E+02 -.697E+02 -.233E+01 0.293E+01 0.419E+01 -.458E-05 0.493E-05 0.162E-04
-.841E+02 -.325E+02 -.257E+02 0.883E+02 0.350E+02 0.286E+02 -.403E+01 -.269E+01 -.289E+01 -.130E-04 0.131E-04 0.154E-04
0.862E+02 -.640E+01 0.197E+02 -.917E+02 0.508E+01 -.208E+02 0.540E+01 0.990E+00 0.131E+01 -.499E-04 0.507E-06 0.307E-06
0.265E+02 -.744E+02 -.353E+02 -.262E+02 0.792E+02 0.384E+02 -.155E+00 -.479E+01 -.299E+01 -.492E-05 0.217E-04 0.220E-04
0.131E+02 -.318E+02 0.674E+02 -.105E+02 0.329E+02 -.728E+02 -.270E+01 -.834E+00 0.505E+01 0.215E-04 -.244E-05 -.511E-05
-.922E+02 0.239E+03 -.689E+01 0.123E+03 -.259E+03 0.397E+01 -.314E+02 0.192E+02 0.314E+01 0.545E-04 -.748E-04 0.639E-05
-.215E+03 0.154E+03 -.124E+03 0.230E+03 -.176E+03 0.148E+03 -.148E+02 0.221E+02 -.247E+02 -.303E-04 0.270E-03 0.901E-04
0.141E+03 -.203E+02 -.185E+03 -.146E+03 0.952E+01 0.217E+03 0.430E+01 0.107E+02 -.317E+02 0.358E-03 0.104E-03 0.299E-04
-----------------------------------------------------------------------------------------------
0.325E+02 -.413E+02 0.443E+02 0.568E-13 -.160E-12 -.568E-13 -.325E+02 0.413E+02 -.443E+02 0.343E-03 0.309E-03 0.401E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.04958 9.52709 10.23053 -0.190922 -0.383995 -0.361386
7.29702 11.56331 9.04763 0.158937 0.096703 -0.195091
7.11086 12.64555 9.80744 0.249023 0.574378 0.112784
4.67094 7.59202 11.45601 -0.090913 -0.096180 0.042645
8.32556 10.56699 9.47644 0.225623 -0.051721 0.061119
4.27349 11.57393 10.27062 -0.027742 0.011610 -0.108107
6.66901 11.34771 8.18257 -0.031613 -0.040877 -0.101416
6.27282 13.33161 9.72246 0.053661 0.177388 -0.265642
7.83527 12.85900 10.59654 -0.121702 -0.004455 0.212627
4.88248 6.59989 11.87892 -0.260414 -0.013044 0.057792
4.34353 8.29359 12.24654 -0.005646 -0.214606 -0.070729
3.87671 7.52410 10.68829 0.005510 -0.119208 0.166938
24.64466 9.98579 9.69209 -0.000596 0.001314 -0.000923
8.77569 9.99492 8.64523 -0.024632 0.087812 0.072887
9.11124 11.09665 10.04041 0.113328 -0.163860 -0.078707
3.22304 11.36375 10.02903 -0.138495 -0.331930 0.262772
4.31101 12.50226 10.85647 0.080204 -0.029615 0.151285
4.78369 11.73236 9.32121 -0.051622 0.255870 -0.329352
5.89468 8.02442 10.86864 -0.219910 0.012132 0.219456
7.69780 9.63695 10.39265 0.307549 0.276493 -0.080636
4.91743 10.50910 10.97126 -0.029629 -0.044211 0.231683
-----------------------------------------------------------------------------------
total drift: 0.007325 -0.023934 0.011530
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.6753461436 eV
energy without entropy= -111.6811440490 energy(sigma->0) = -111.67727878
d Force = 0.4955454E-01[ 0.395E-01, 0.596E-01] d Energy = 0.4947967E-01 0.749E-04
d Force = 0.1874592E+01[ 0.197E+01, 0.178E+01] d Ewald = 0.1874597E+01-0.583E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.049480 1 .order -0.049555 -0.059608 -0.039502
(g-gl).g = 0.169E+00 g.g = 0.176E+00 gl.gl = 0.293E+00
g(Force) = 0.176E+00 g(Stress)= 0.000E+00 ortho = 0.101E-01
gamma = 0.57767
trial = 0.32834
opt step = 0.97341 (harmonic = 0.97341) maximal distance =0.06612943
next E = -111.714224 (d E = -0.08836)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.9435565E-02 (-0.2404801E+01)
number of electron 53.9999988 magnetization 1.9999999
augmentation part 2.4419017 magnetization 0.0426034
free energy = -0.111665901230E+03 energy without entropy= -0.111671699135E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 2) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.4335421E-01 (-0.5250838E-01)
number of electron 53.9999987 magnetization 1.9999999
augmentation part 2.4418523 magnetization 0.0431683
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8817
0.8817
free energy = -0.111709255437E+03 energy without entropy= -0.111715053342E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.3375379E-03 (-0.1272530E-02)
number of electron 53.9999987 magnetization 1.9999999
augmentation part 2.4411169 magnetization 0.0431374
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1758
0.9877 1.3640
free energy = -0.111708917899E+03 energy without entropy= -0.111714715804E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.6384971E-03 (-0.8876179E-03)
number of electron 53.9999987 magnetization 1.9999999
augmentation part 2.4422561 magnetization 0.0430541
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2334
2.0639 0.9775 0.6589
free energy = -0.111708279402E+03 energy without entropy= -0.111714077307E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.2637317E-02 (-0.1800234E-03)
number of electron 53.9999987 magnetization 1.9999999
augmentation part 2.4420843 magnetization 0.0430478
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1798
2.2667 0.8952 0.8952 0.6621
free energy = -0.111710916719E+03 energy without entropy= -0.111716714624E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3556512E-03 (-0.9442854E-04)
number of electron 53.9999987 magnetization 1.9999999
augmentation part 2.4414557 magnetization 0.0430770
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1648
2.3880 1.0266 1.0266 0.6564 0.7266
free energy = -0.111711272370E+03 energy without entropy= -0.111717070275E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 7) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.4212022E-03 (-0.1145643E-04)
number of electron 53.9999987 magnetization 1.9999999
augmentation part 2.4415975 magnetization 0.0430576
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1669
2.3626 1.0643 1.0643 0.9427 0.9427 0.6245
free energy = -0.111711693572E+03 energy without entropy= -0.111717491477E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 8) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3510520E-03 (-0.3395864E-05)
number of electron 53.9999987 magnetization 1.9999999
augmentation part 2.4416393 magnetization 0.0430462
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2111
2.4858 1.6942 1.1175 0.9312 0.9312 0.6882 0.6297
free energy = -0.111712044624E+03 energy without entropy= -0.111717842529E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 9) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.3218320E-03 (-0.8490097E-06)
number of electron 53.9999987 magnetization 1.9999999
augmentation part 2.4416486 magnetization 0.0430443
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2066
2.5628 1.9577 0.9194 0.9194 0.9900 0.9900 0.6950 0.6182
free energy = -0.111712366456E+03 energy without entropy= -0.111718164361E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 10) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1964611E-03 (-0.5062450E-06)
number of electron 53.9999987 magnetization 1.9999999
augmentation part 2.4416759 magnetization 0.0430381
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2327
2.6057 2.1297 1.2002 1.2002 0.9346 0.9346 0.7881 0.6844 0.6165
free energy = -0.111712562917E+03 energy without entropy= -0.111718360822E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 11) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1996505E-03 (-0.3841210E-06)
number of electron 53.9999987 magnetization 1.9999999
augmentation part 2.4416793 magnetization 0.0430347
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3051
2.8216 2.3970 1.6587 1.3185 0.9270 0.9270 0.8579 0.8579 0.6208 0.6645
free energy = -0.111712762568E+03 energy without entropy= -0.111718560473E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 12) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1851672E-03 (-0.7647040E-06)
number of electron 53.9999987 magnetization 1.9999999
augmentation part 2.4416765 magnetization 0.0430313
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3943
3.8698 2.5312 1.8600 0.9395 0.9395 1.2259 0.9986 0.9986 0.6223 0.6957
0.6566
free energy = -0.111712947735E+03 energy without entropy= -0.111718745640E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 13) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.6573658E-04 (-0.2445160E-06)
number of electron 53.9999987 magnetization 1.9999998
augmentation part 2.4416838 magnetization 0.0430281
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4421
4.6509 2.5075 1.7414 1.5768 1.2213 0.9365 0.9365 0.9882 0.7846 0.7004
0.6306 0.6306
free energy = -0.111713013471E+03 energy without entropy= -0.111718811377E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 14) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.4064650E-04 (-0.1360080E-06)
number of electron 53.9999987 magnetization 1.9999998
augmentation part 2.4416842 magnetization 0.0430264
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5203
5.4624 2.4829 2.0294 2.0294 1.2144 0.9342 0.9342 0.9553 0.9553 0.8023
0.7051 0.6298 0.6298
free energy = -0.111713054118E+03 energy without entropy= -0.111718852023E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 15) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2698110E-04 (-0.8076441E-07)
number of electron 53.9999987 magnetization 1.9999998
augmentation part 2.4416849 magnetization 0.0430260
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5670
6.1369 2.6122 2.2710 1.6553 1.6553 0.9322 0.9322 1.1172 1.1172 0.8410
0.7485 0.6215 0.6351 0.6630
free energy = -0.111713081099E+03 energy without entropy= -0.111718879004E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 16) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1252514E-04 (-0.3756846E-07)
number of electron 53.9999987 magnetization 1.9999998
augmentation part 2.4416848 magnetization 0.0430257
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6206
6.8536 2.7951 2.3821 1.9381 1.9381 0.9303 0.9303 1.1379 0.9987 0.8826
0.8826 0.7259 0.6634 0.6248 0.6248
free energy = -0.111713093624E+03 energy without entropy= -0.111718891530E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 17) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1135433E-04 (-0.2716483E-07)
number of electron 53.9999987 magnetization 1.9999998
augmentation part 2.4416857 magnetization 0.0430255
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6327
7.2817 3.1148 2.5364 1.7416 1.7416 1.1905 1.1905 1.1730 0.9293 0.9293
0.8416 0.8416 0.7108 0.6499 0.6251 0.6251
free energy = -0.111713104979E+03 energy without entropy= -0.111718902884E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 18) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.6669185E-05 (-0.1232463E-07)
number of electron 53.9999987 magnetization 1.9999998
augmentation part 2.4416857 magnetization 0.0430255
free energy = -0.111713111648E+03 energy without entropy= -0.111718909553E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9566 2 -59.0921 3 -58.8622 4 -59.4695 5 -59.8799
6 -59.7255 7 -42.3310 8 -42.4859 9 -42.1694 10 -41.7757
11 -41.6516 12 -41.7151 13 -17.4428 14 -41.8295 15 -42.1462
16 -41.9969 17 -42.0759 18 -42.2565 19 -80.3808 20 -80.4087
21 -80.6611
E-fermi : -4.0457 XC(G=0): -0.2572 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6889 1.00000
2 -25.1639 1.00000
3 -24.9359 1.00000
4 -19.6943 1.00000
5 -17.0907 1.00000
6 -16.9146 1.00000
7 -16.4186 1.00000
8 -14.3752 1.00000
9 -12.9141 1.00000
10 -12.3548 1.00000
11 -11.9337 1.00000
12 -11.4013 1.00000
13 -11.1462 1.00000
14 -11.0867 1.00000
15 -10.9139 1.00000
16 -10.5160 1.00000
17 -10.2925 1.00000
18 -9.8573 1.00000
19 -9.3967 1.00000
20 -8.3887 1.00000
21 -7.7931 1.00000
22 -7.5371 1.00000
23 -7.5087 1.00000
24 -7.3139 1.00000
25 -6.8206 1.00000
26 -6.7744 1.00000
27 -6.4988 1.00000
28 -4.2141 1.00000
29 -1.6122 -0.00000
30 -0.5180 -0.00000
31 -0.2598 -0.00000
32 -0.1616 -0.00000
33 -0.0842 -0.00000
34 0.0353 -0.00000
35 0.1968 -0.00000
36 0.2621 -0.00000
37 0.2807 -0.00000
38 0.3001 -0.00000
39 0.3268 -0.00000
40 0.3506 -0.00000
41 0.3861 -0.00000
42 0.4052 -0.00000
43 0.4169 -0.00000
44 0.4796 -0.00000
45 0.5098 -0.00000
46 0.5360 -0.00000
47 0.5580 -0.00000
48 0.5846 -0.00000
49 0.6289 -0.00000
50 0.6580 -0.00000
51 0.6696 -0.00000
52 0.7068 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5798 1.00000
2 -25.0511 1.00000
3 -24.8413 1.00000
4 -19.6652 1.00000
5 -17.0587 1.00000
6 -16.8820 1.00000
7 -16.3872 1.00000
8 -14.3018 1.00000
9 -12.8269 1.00000
10 -12.3175 1.00000
11 -11.8843 1.00000
12 -11.3413 1.00000
13 -11.0624 1.00000
14 -11.0369 1.00000
15 -10.8842 1.00000
16 -10.4909 1.00000
17 -10.2658 1.00000
18 -9.8358 1.00000
19 -9.3420 1.00000
20 -8.1486 1.00000
21 -7.6897 1.00000
22 -7.3854 1.00000
23 -7.2326 1.00000
24 -6.7409 1.00000
25 -6.6455 1.00000
26 -6.4372 1.00000
27 -2.6645 -0.00000
28 -1.3706 -0.00000
29 -0.4606 -0.00000
30 -0.2054 -0.00000
31 -0.1256 -0.00000
32 0.0196 -0.00000
33 0.1158 -0.00000
34 0.2203 -0.00000
35 0.2992 -0.00000
36 0.3146 -0.00000
37 0.3874 -0.00000
38 0.4173 -0.00000
39 0.4325 -0.00000
40 0.4752 -0.00000
41 0.4877 -0.00000
42 0.5195 -0.00000
43 0.5269 -0.00000
44 0.5718 -0.00000
45 0.5826 -0.00000
46 0.6195 -0.00000
47 0.6509 -0.00000
48 0.6835 -0.00000
49 0.7198 -0.00000
50 0.7426 -0.00000
51 0.7575 -0.00000
52 0.7879 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.682 27.467 0.006 0.000 -0.000 0.010 0.001 -0.000
27.467 38.337 0.008 0.000 -0.000 0.014 0.001 -0.000
0.006 0.008 4.366 -0.001 0.000 8.146 -0.001 0.000
0.000 0.000 -0.001 4.370 0.001 -0.001 8.153 0.002
-0.000 -0.000 0.000 0.001 4.365 0.000 0.002 8.143
0.010 0.014 8.146 -0.001 0.000 15.206 -0.002 0.001
0.001 0.001 -0.001 8.153 0.002 -0.002 15.221 0.003
-0.000 -0.000 0.000 0.002 8.143 0.001 0.003 15.201
pseudopotential strength for first ion, spin component: 2
19.614 27.373 0.004 0.024 0.005 0.008 0.044 0.010
27.373 38.207 0.006 0.033 0.007 0.011 0.061 0.014
0.004 0.006 4.343 0.000 -0.001 8.102 0.000 -0.001
0.024 0.033 0.000 4.331 -0.003 0.000 8.081 -0.006
0.005 0.007 -0.001 -0.003 4.342 -0.001 -0.006 8.101
0.008 0.011 8.102 0.000 -0.001 15.125 0.001 -0.002
0.044 0.061 0.000 8.081 -0.006 0.001 15.088 -0.011
0.010 0.014 -0.001 -0.006 8.101 -0.002 -0.011 15.124
total augmentation occupancy for first ion, spin component: 1
10.240 -5.356 -0.676 2.701 0.497 0.267 -0.959 -0.173
-5.356 3.132 0.425 -1.817 -0.351 -0.155 0.565 0.104
-0.676 0.425 5.415 -0.306 -0.517 -1.761 0.107 0.208
2.701 -1.817 -0.306 2.838 -0.708 0.104 -0.721 0.281
0.497 -0.351 -0.517 -0.708 5.632 0.207 0.281 -1.833
0.267 -0.155 -1.761 0.104 0.207 0.598 -0.041 -0.081
-0.959 0.565 0.107 -0.721 0.281 -0.041 0.219 -0.103
-0.173 0.104 0.208 0.281 -1.833 -0.081 -0.103 0.624
total augmentation occupancy for first ion, spin component: 2
0.610 -0.418 -0.000 0.043 0.009 -0.003 0.026 0.007
-0.418 0.386 0.018 -0.304 -0.073 0.001 0.009 0.002
-0.000 0.018 0.111 -0.040 -0.013 -0.044 0.003 0.004
0.043 -0.304 -0.040 0.617 0.122 0.001 -0.057 -0.003
0.009 -0.073 -0.013 0.122 0.145 0.004 -0.002 -0.051
-0.003 0.001 -0.044 0.001 0.004 0.017 -0.000 -0.002
0.026 0.009 0.003 -0.057 -0.002 -0.000 0.008 -0.002
0.007 0.002 0.004 -0.003 -0.051 -0.002 -0.002 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1205.45892 2606.61147 733.75190 124.48563 -630.44778 -532.43474
Hartree 1745.32795 3099.73700 1608.91341 154.90041 -511.12756 -437.83560
E(xc) -214.83360 -214.79618 -215.60658 -0.25334 -0.11363 0.00185
Local -3508.41920 -6268.41810 -2922.11382 -282.81030 1131.54851 965.87505
n-local -87.79786 -88.99318 -93.95551 0.42633 -4.73509 -2.96030
augment 13.63302 14.21375 15.08407 -0.08299 1.42406 0.77110
Kinetic 844.44013 850.63501 871.08828 4.96892 11.66214 5.16295
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.2464849 -0.0660771 -1.8941084 1.6346556 -1.7893546 -1.4196890
in kB -0.1664242 -0.0088223 -0.2528915 0.2182507 -0.2389053 -0.1895495
external PRESSURE = -0.1427126 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.338E+02 0.417E+02 0.104E+03 -.346E+02 -.437E+02 -.106E+03 0.124E+01 0.165E+01 0.107E+01 0.526E-04 0.660E-04 -.230E-04
-.388E+02 -.757E+02 0.176E+03 0.391E+02 0.760E+02 -.178E+03 -.540E+00 0.578E-01 0.900E+00 -.791E-05 -.417E-04 0.326E-04
-.318E+02 -.222E+03 -.265E+02 0.319E+02 0.223E+03 0.270E+02 0.555E+00 -.846E+00 -.322E+00 -.802E-05 -.412E-04 0.283E-04
0.154E+03 0.146E+03 -.916E+02 -.160E+03 -.149E+03 0.948E+02 0.552E+01 0.225E+01 -.320E+01 -.270E-04 -.490E-05 0.269E-04
-.219E+03 -.191E+02 0.986E+02 0.223E+03 0.221E+02 -.103E+03 -.407E+01 -.350E+01 0.341E+01 -.733E-05 0.106E-04 0.674E-05
0.177E+03 -.145E+03 0.445E+02 -.180E+03 0.150E+03 -.477E+02 0.300E+01 -.515E+01 0.335E+01 0.289E-04 0.318E-04 -.408E-05
0.267E+02 -.203E+01 0.818E+02 -.297E+02 0.938E+00 -.859E+02 0.325E+01 0.118E+01 0.431E+01 0.332E-05 -.185E-05 0.196E-04
0.351E+02 -.725E+02 0.767E+01 -.400E+02 0.766E+02 -.835E+01 0.469E+01 -.369E+01 0.471E+00 -.613E-06 -.112E-04 0.514E-05
-.479E+02 -.467E+02 -.502E+02 0.514E+02 0.477E+02 0.543E+02 -.371E+01 -.857E+00 -.411E+01 -.782E-06 -.147E-04 0.427E-05
0.611E+01 0.772E+02 -.364E+02 -.523E+01 -.823E+02 0.386E+02 -.103E+01 0.514E+01 -.219E+01 -.156E-05 -.124E-04 0.104E-04
0.423E+02 -.110E+02 -.666E+02 -.439E+02 0.143E+02 0.705E+02 0.165E+01 -.357E+01 -.391E+01 0.116E-05 -.383E-05 0.656E-05
0.689E+02 0.305E+02 0.342E+02 -.727E+02 -.309E+02 -.378E+02 0.395E+01 0.331E+00 0.374E+01 -.127E-05 -.392E-05 0.547E-05
0.425E+01 0.347E-01 0.269E+00 -.425E+01 -.351E-01 -.269E+00 0.125E-02 0.601E-03 -.234E-03 0.110E-04 -.179E-05 0.298E-05
-.568E+02 0.349E+02 0.647E+02 0.588E+02 -.375E+02 -.685E+02 -.217E+01 0.300E+01 0.398E+01 -.632E-05 0.671E-05 0.135E-04
-.858E+02 -.316E+02 -.248E+02 0.905E+02 0.344E+02 0.279E+02 -.434E+01 -.270E+01 -.287E+01 -.663E-05 0.137E-05 0.238E-05
0.864E+02 -.522E+01 0.186E+02 -.918E+02 0.388E+01 -.195E+02 0.536E+01 0.111E+01 0.117E+01 0.438E-05 0.814E-05 0.185E-05
0.268E+02 -.746E+02 -.349E+02 -.266E+02 0.794E+02 0.380E+02 -.156E+00 -.481E+01 -.298E+01 0.584E-05 -.220E-05 -.500E-05
0.133E+02 -.319E+02 0.679E+02 -.105E+02 0.330E+02 -.736E+02 -.273E+01 -.895E+00 0.517E+01 0.102E-04 0.382E-05 0.660E-05
-.946E+02 0.238E+03 -.736E+01 0.126E+03 -.257E+03 0.466E+01 -.315E+02 0.190E+02 0.297E+01 0.372E-04 0.914E-04 -.185E-04
-.208E+03 0.153E+03 -.125E+03 0.221E+03 -.174E+03 0.151E+03 -.137E+02 0.212E+02 -.250E+02 0.734E-04 -.529E-04 -.424E-04
0.139E+03 -.225E+02 -.189E+03 -.142E+03 0.134E+02 0.222E+03 0.348E+01 0.916E+01 -.324E+02 -.276E-04 0.428E-04 -.550E-04
-----------------------------------------------------------------------------------------------
0.312E+02 -.381E+02 0.464E+02 -.284E-13 -.142E-13 0.000E+00 -.312E+02 0.381E+02 -.464E+02 0.133E-03 0.701E-04 0.252E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.02618 9.51534 10.22802 0.406851 -0.360581 -0.509521
7.31717 11.58819 9.04038 -0.264666 0.347221 -0.421078
7.11407 12.66998 9.80382 0.752671 -0.099938 0.084771
4.66682 7.57631 11.46052 -0.242223 0.038754 -0.003528
8.33036 10.58906 9.48257 0.076843 -0.551552 -0.659065
4.28280 11.57205 10.26341 -0.297509 -0.033062 0.186052
6.66512 11.34799 8.18022 0.280663 0.084157 0.221726
6.27485 13.33618 9.71175 -0.186728 0.454974 -0.215250
7.83441 12.84196 10.61484 -0.287515 0.157164 0.051062
4.86024 6.58137 11.88622 -0.150732 0.029987 0.037939
4.33988 8.28553 12.24712 0.004761 -0.278857 -0.080192
3.86535 7.51032 10.69441 0.114777 -0.098367 0.204391
24.64479 9.98604 9.69181 -0.000343 0.000658 -0.000488
8.77034 9.98243 8.65525 -0.120042 0.352309 0.210160
9.13019 11.09433 10.02047 0.370011 0.081910 0.236754
3.22881 11.33942 10.04414 -0.020879 -0.229345 0.216444
4.31884 12.50313 10.84439 0.043537 -0.018834 0.156038
4.78365 11.73419 9.31834 0.040379 0.231892 -0.561048
5.89095 8.01505 10.87315 -0.227747 -0.090157 0.280447
7.68272 9.68078 10.38625 -0.117889 -0.059825 0.240057
4.93898 10.52134 10.97389 -0.174218 0.041493 0.324330
-----------------------------------------------------------------------------------
total drift: 0.001740 -0.010647 -0.000778
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7131116477 eV
energy without entropy= -111.7189095531 energy(sigma->0) = -111.71504428
d Force = 0.3770881E-01[-0.219E-02, 0.776E-01] d Energy = 0.3776550E-01-0.567E-04
d Force = 0.4234693E+01[ 0.460E+01, 0.387E+01] d Ewald = 0.4234943E+01-0.250E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2850488E-01 (-0.5489287E+00)
number of electron 53.9999967 magnetization 1.9999998
augmentation part 2.4426980 magnetization 0.0430487
free energy = -0.111741609860E+03 energy without entropy= -0.111747407765E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 2) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9028918E-02 (-0.1084797E-01)
number of electron 53.9999967 magnetization 1.9999998
augmentation part 2.4402082 magnetization 0.0435615
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9053
0.9053
free energy = -0.111750638779E+03 energy without entropy= -0.111756436684E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.3014703E-03 (-0.2868046E-03)
number of electron 53.9999967 magnetization 1.9999998
augmentation part 2.4405891 magnetization 0.0434909
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2656
0.9243 1.6069
free energy = -0.111750940249E+03 energy without entropy= -0.111756738154E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.4538741E-03 (-0.2100589E-03)
number of electron 53.9999967 magnetization 1.9999998
augmentation part 2.4418472 magnetization 0.0434845
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2717
2.1933 0.9674 0.6543
free energy = -0.111750486375E+03 energy without entropy= -0.111756284280E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 5) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.1019274E-02 (-0.5073898E-04)
number of electron 53.9999967 magnetization 1.9999998
augmentation part 2.4416553 magnetization 0.0434889
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1518
2.2748 0.8457 0.8457 0.6412
free energy = -0.111751505649E+03 energy without entropy= -0.111757303554E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 6) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.8055913E-04 (-0.1328993E-04)
number of electron 53.9999967 magnetization 1.9999998
augmentation part 2.4411937 magnetization 0.0435259
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1646
2.3346 1.0664 1.0664 0.6447 0.7109
free energy = -0.111751586208E+03 energy without entropy= -0.111757384113E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1132699E-03 (-0.2559275E-05)
number of electron 53.9999967 magnetization 1.9999998
augmentation part 2.4411987 magnetization 0.0435263
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1781
2.3215 1.1868 1.1868 0.8795 0.8795 0.6143
free energy = -0.111751699478E+03 energy without entropy= -0.111757497383E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 8) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1202065E-03 (-0.6767885E-06)
number of electron 53.9999967 magnetization 1.9999998
augmentation part 2.4411540 magnetization 0.0435312
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2220
2.4522 1.8821 0.9471 0.9471 1.0372 0.6730 0.6153
free energy = -0.111751819684E+03 energy without entropy= -0.111757617590E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 9) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.9028069E-04 (-0.3343179E-06)
number of electron 53.9999967 magnetization 1.9999998
augmentation part 2.4411629 magnetization 0.0435295
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1961
2.5132 1.9310 1.0378 1.0378 0.8776 0.8776 0.6762 0.6173
free energy = -0.111751909965E+03 energy without entropy= -0.111757707870E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 10) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.4737635E-04 (-0.1382450E-06)
number of electron 53.9999967 magnetization 1.9999998
augmentation part 2.4411928 magnetization 0.0435266
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2436
2.5600 2.0144 1.3272 1.3272 0.9303 0.9303 0.8255 0.6176 0.6600
free energy = -0.111751957341E+03 energy without entropy= -0.111757755247E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 11) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.7460419E-04 (-0.2051646E-06)
number of electron 53.9999967 magnetization 1.9999998
augmentation part 2.4412174 magnetization 0.0435250
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2417
2.6637 2.2178 1.3980 1.3980 0.9145 0.9145 0.8262 0.8262 0.6293 0.6293
free energy = -0.111752031945E+03 energy without entropy= -0.111757829851E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 12) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2522967E-04 (-0.6499713E-07)
number of electron 53.9999967 magnetization 1.9999998
augmentation part 2.4412193 magnetization 0.0435254
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2864
2.8544 2.2543 1.5529 1.5529 1.0838 1.0838 0.9115 0.9115 0.6874 0.6291
0.6291
free energy = -0.111752057175E+03 energy without entropy= -0.111757855080E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 13) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.3566807E-04 (-0.1277363E-06)
number of electron 53.9999967 magnetization 1.9999998
augmentation part 2.4411998 magnetization 0.0435272
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3963
4.0375 2.5010 1.7787 1.3391 1.3391 1.1420 0.9099 0.9099 0.8714 0.6788
0.6240 0.6240
free energy = -0.111752092843E+03 energy without entropy= -0.111757890748E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 14) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1701712E-04 (-0.6721742E-07)
number of electron 53.9999967 magnetization 1.9999998
augmentation part 2.4411989 magnetization 0.0435267
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4168
4.6771 2.5548 1.9207 1.2643 1.2643 1.0852 1.0852 0.9363 0.9363 0.7712
0.6729 0.6252 0.6252
free energy = -0.111752109860E+03 energy without entropy= -0.111757907766E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 15) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2674981E-05 (-0.2527755E-07)
number of electron 53.9999967 magnetization 1.9999998
augmentation part 2.4411989 magnetization 0.0435267
free energy = -0.111752112535E+03 energy without entropy= -0.111757910441E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9760 2 -59.0783 3 -58.8575 4 -59.4807 5 -59.8772
6 -59.7179 7 -42.3453 8 -42.4055 9 -42.2092 10 -41.7849
11 -41.6817 12 -41.7511 13 -17.6978 14 -41.8960 15 -42.1028
16 -41.9938 17 -42.0629 18 -42.1968 19 -80.4045 20 -80.4137
21 -80.6279
E-fermi : -4.1003 XC(G=0): -0.2557 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6735 1.00000
2 -25.1396 1.00000
3 -24.9550 1.00000
4 -19.6638 1.00000
5 -17.0722 1.00000
6 -16.8977 1.00000
7 -16.4319 1.00000
8 -14.3649 1.00000
9 -12.9050 1.00000
10 -12.3230 1.00000
11 -11.9283 1.00000
12 -11.4040 1.00000
13 -11.1357 1.00000
14 -11.0639 1.00000
15 -10.9203 1.00000
16 -10.5292 1.00000
17 -10.3212 1.00000
18 -9.8444 1.00000
19 -9.4135 1.00000
20 -8.3725 1.00000
21 -7.7770 1.00000
22 -7.5372 1.00000
23 -7.5005 1.00000
24 -7.3166 1.00000
25 -6.8031 1.00000
26 -6.7836 1.00000
27 -6.4776 1.00000
28 -4.2687 1.00000
29 -1.5915 -0.00000
30 -0.5095 -0.00000
31 -0.2617 -0.00000
32 -0.1601 -0.00000
33 -0.0835 -0.00000
34 0.0401 -0.00000
35 0.1930 -0.00000
36 0.2566 -0.00000
37 0.2766 -0.00000
38 0.3072 -0.00000
39 0.3293 -0.00000
40 0.3586 -0.00000
41 0.3884 -0.00000
42 0.4125 -0.00000
43 0.4165 -0.00000
44 0.4850 -0.00000
45 0.5149 -0.00000
46 0.5354 -0.00000
47 0.5625 -0.00000
48 0.5855 -0.00000
49 0.6267 -0.00000
50 0.6499 -0.00000
51 0.6664 -0.00000
52 0.7095 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5639 1.00000
2 -25.0255 1.00000
3 -24.8580 1.00000
4 -19.6362 1.00000
5 -17.0389 1.00000
6 -16.8677 1.00000
7 -16.4014 1.00000
8 -14.2942 1.00000
9 -12.8171 1.00000
10 -12.2868 1.00000
11 -11.8774 1.00000
12 -11.3453 1.00000
13 -11.0329 1.00000
14 -11.0301 1.00000
15 -10.8912 1.00000
16 -10.5033 1.00000
17 -10.2945 1.00000
18 -9.8226 1.00000
19 -9.3601 1.00000
20 -8.1277 1.00000
21 -7.6773 1.00000
22 -7.3743 1.00000
23 -7.2324 1.00000
24 -6.7282 1.00000
25 -6.6565 1.00000
26 -6.4171 1.00000
27 -2.7007 -0.00000
28 -1.3760 -0.00000
29 -0.4488 -0.00000
30 -0.2076 -0.00000
31 -0.1231 -0.00000
32 0.0196 -0.00000
33 0.1179 -0.00000
34 0.2184 -0.00000
35 0.3003 -0.00000
36 0.3166 -0.00000
37 0.3893 -0.00000
38 0.4156 -0.00000
39 0.4316 -0.00000
40 0.4814 -0.00000
41 0.4923 -0.00000
42 0.5234 -0.00000
43 0.5324 -0.00000
44 0.5718 -0.00000
45 0.5846 -0.00000
46 0.6220 -0.00000
47 0.6538 -0.00000
48 0.6712 -0.00000
49 0.7200 -0.00000
50 0.7429 -0.00000
51 0.7603 -0.00000
52 0.7897 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.683 27.469 0.005 -0.000 -0.000 0.009 -0.000 0.000
27.469 38.339 0.006 -0.000 -0.000 0.012 -0.000 0.000
0.005 0.006 4.366 -0.001 0.000 8.145 -0.001 0.000
-0.000 -0.000 -0.001 4.370 0.001 -0.001 8.153 0.002
-0.000 -0.000 0.000 0.001 4.365 0.000 0.002 8.143
0.009 0.012 8.145 -0.001 0.000 15.206 -0.002 0.001
-0.000 -0.000 -0.001 8.153 0.002 -0.002 15.221 0.004
0.000 0.000 0.000 0.002 8.143 0.001 0.004 15.201
pseudopotential strength for first ion, spin component: 2
19.615 27.375 0.004 0.023 0.006 0.007 0.043 0.011
27.375 38.209 0.005 0.032 0.008 0.010 0.060 0.015
0.004 0.005 4.342 -0.000 -0.001 8.101 -0.000 -0.001
0.023 0.032 -0.000 4.331 -0.003 -0.000 8.081 -0.006
0.006 0.008 -0.001 -0.003 4.342 -0.001 -0.006 8.100
0.007 0.010 8.101 -0.000 -0.001 15.124 -0.000 -0.002
0.043 0.060 -0.000 8.081 -0.006 -0.000 15.087 -0.011
0.011 0.015 -0.001 -0.006 8.100 -0.002 -0.011 15.122
total augmentation occupancy for first ion, spin component: 1
10.131 -5.289 -0.647 2.712 0.552 0.256 -0.964 -0.193
-5.289 3.092 0.408 -1.826 -0.388 -0.150 0.568 0.116
-0.647 0.408 5.388 -0.313 -0.452 -1.751 0.111 0.184
2.712 -1.826 -0.313 2.843 -0.681 0.108 -0.722 0.270
0.552 -0.388 -0.452 -0.681 5.528 0.183 0.271 -1.794
0.256 -0.150 -1.751 0.108 0.183 0.594 -0.042 -0.071
-0.964 0.568 0.111 -0.722 0.271 -0.042 0.220 -0.099
-0.193 0.116 0.184 0.270 -1.794 -0.071 -0.099 0.609
total augmentation occupancy for first ion, spin component: 2
0.608 -0.415 0.000 0.042 0.010 -0.002 0.026 0.007
-0.415 0.382 0.015 -0.306 -0.076 0.001 0.011 0.003
0.000 0.015 0.110 -0.035 -0.011 -0.044 0.003 0.004
0.042 -0.306 -0.035 0.625 0.128 0.001 -0.058 -0.004
0.010 -0.076 -0.011 0.128 0.146 0.003 -0.003 -0.051
-0.002 0.001 -0.044 0.001 0.003 0.017 -0.000 -0.002
0.026 0.011 0.003 -0.058 -0.003 -0.000 0.008 -0.002
0.007 0.003 0.004 -0.004 -0.051 -0.002 -0.002 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1197.00054 2601.58533 739.86921 132.94175 -628.00857 -531.85728
Hartree 1739.43210 3096.69325 1610.77250 159.39135 -510.33443 -438.08382
E(xc) -214.78021 -214.75426 -215.54514 -0.24709 -0.10975 0.00370
Local -3494.22679 -6260.81667 -2929.44793 -295.15980 1128.49677 965.69404
n-local -87.88421 -89.05462 -93.84422 0.55985 -4.73267 -2.91951
augment 13.65727 14.24520 15.05022 -0.11306 1.41261 0.75443
Kinetic 844.12942 850.74018 870.33908 4.18532 11.66158 5.05322
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.7277402 -0.4174454 -1.8621461 1.5583141 -1.6144736 -1.3552227
in kB -0.2306788 -0.0557351 -0.2486240 0.2080580 -0.2155561 -0.1809423
external PRESSURE = -0.1783460 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.349E+02 0.443E+02 0.107E+03 -.358E+02 -.461E+02 -.108E+03 0.124E+01 0.159E+01 0.110E+01 0.416E-04 -.950E-04 0.233E-05
-.397E+02 -.763E+02 0.177E+03 0.401E+02 0.766E+02 -.179E+03 -.415E+00 -.658E-01 0.909E+00 0.153E-03 0.247E-04 -.553E-04
-.321E+02 -.223E+03 -.269E+02 0.321E+02 0.224E+03 0.272E+02 0.364E+00 -.854E+00 -.488E+00 0.147E-03 -.777E-04 -.381E-04
0.154E+03 0.146E+03 -.910E+02 -.160E+03 -.148E+03 0.943E+02 0.555E+01 0.223E+01 -.320E+01 -.282E-04 -.218E-03 0.570E-05
-.219E+03 -.187E+02 0.990E+02 0.223E+03 0.219E+02 -.103E+03 -.411E+01 -.339E+01 0.361E+01 0.119E-03 -.471E-04 -.154E-04
0.177E+03 -.144E+03 0.458E+02 -.180E+03 0.149E+03 -.490E+02 0.313E+01 -.507E+01 0.331E+01 -.187E-04 -.347E-04 -.840E-06
0.270E+02 -.145E+01 0.815E+02 -.300E+02 0.321E+00 -.856E+02 0.328E+01 0.127E+01 0.428E+01 0.246E-04 -.204E-04 -.372E-05
0.352E+02 -.719E+02 0.797E+01 -.398E+02 0.758E+02 -.862E+01 0.462E+01 -.356E+01 0.508E+00 0.246E-04 -.559E-04 -.165E-05
-.476E+02 -.460E+02 -.511E+02 0.511E+02 0.470E+02 0.554E+02 -.370E+01 -.775E+00 -.423E+01 0.896E-05 -.446E-04 -.384E-04
0.642E+01 0.771E+02 -.363E+02 -.556E+01 -.821E+02 0.385E+02 -.978E+00 0.513E+01 -.220E+01 0.780E-05 -.732E-04 -.432E-05
0.423E+02 -.113E+02 -.666E+02 -.440E+02 0.147E+02 0.706E+02 0.164E+01 -.361E+01 -.394E+01 -.113E-04 -.322E-04 0.845E-05
0.690E+02 0.304E+02 0.343E+02 -.729E+02 -.309E+02 -.379E+02 0.399E+01 0.342E+00 0.376E+01 -.280E-04 -.586E-04 -.222E-04
0.425E+01 0.342E-01 0.269E+00 -.425E+01 -.346E-01 -.269E+00 0.126E-02 0.568E-03 -.249E-03 0.200E-05 -.771E-05 0.471E-05
-.568E+02 0.357E+02 0.647E+02 0.590E+02 -.386E+02 -.688E+02 -.221E+01 0.312E+01 0.404E+01 0.404E-04 -.422E-04 -.218E-04
-.858E+02 -.310E+02 -.244E+02 0.904E+02 0.336E+02 0.274E+02 -.432E+01 -.263E+01 -.281E+01 0.226E-04 -.248E-04 -.675E-05
0.865E+02 -.454E+01 0.181E+02 -.920E+02 0.317E+01 -.190E+02 0.538E+01 0.119E+01 0.111E+01 0.333E-05 -.244E-04 -.167E-06
0.267E+02 -.747E+02 -.346E+02 -.265E+02 0.795E+02 0.377E+02 -.182E+00 -.482E+01 -.297E+01 0.514E-05 -.514E-04 -.183E-04
0.135E+02 -.318E+02 0.677E+02 -.109E+02 0.329E+02 -.731E+02 -.267E+01 -.910E+00 0.508E+01 -.217E-05 -.229E-04 0.142E-04
-.959E+02 0.237E+03 -.803E+01 0.127E+03 -.256E+03 0.565E+01 -.315E+02 0.188E+02 0.260E+01 0.185E-04 -.449E-03 0.138E-03
-.205E+03 0.150E+03 -.127E+03 0.218E+03 -.171E+03 0.152E+03 -.133E+02 0.202E+02 -.256E+02 -.847E-05 0.175E-03 0.186E-03
0.136E+03 -.232E+02 -.190E+03 -.139E+03 0.145E+02 0.223E+03 0.283E+01 0.865E+01 -.327E+02 0.122E-03 0.808E-04 0.239E-03
-----------------------------------------------------------------------------------------------
0.314E+02 -.369E+02 0.478E+02 0.853E-13 -.355E-14 0.284E-13 -.314E+02 0.369E+02 -.478E+02 0.644E-03 -.110E-02 0.372E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.02014 9.50591 10.22109 0.382484 -0.220503 -0.369679
7.32334 11.60345 9.03230 -0.049702 0.177041 -0.286943
7.12406 12.67996 9.80314 0.366939 -0.037980 -0.101443
4.66220 7.56960 11.46253 -0.204802 0.000856 0.027843
8.33342 10.59286 9.47789 -0.035510 -0.248411 -0.459056
4.28367 11.57082 10.26224 -0.170016 -0.025510 0.089026
6.66653 11.34907 8.18166 0.252160 0.144197 0.168635
6.27365 13.34342 9.70443 0.039900 0.325137 -0.138318
7.83076 12.83599 10.62375 -0.191459 0.222497 0.108169
4.84840 6.57328 11.88997 -0.110973 0.053354 0.024991
4.33827 8.27870 12.24648 -0.035470 -0.231552 -0.014392
3.86148 7.50293 10.69951 0.069821 -0.087616 0.134994
24.64485 9.98616 9.69168 -0.000004 0.000185 -0.000110
8.76655 9.98074 8.66220 -0.045348 0.236390 0.013987
9.14301 11.09420 10.01408 0.244246 0.024442 0.179906
3.23119 11.32575 10.05348 -0.035485 -0.178405 0.179453
4.32289 12.50331 10.84067 0.006477 -0.010756 0.148629
4.78409 11.73766 9.31067 -0.064423 0.165303 -0.389219
5.88667 8.00977 10.87838 -0.165769 -0.084057 0.230221
7.67452 9.70004 10.38605 -0.173587 -0.169011 0.256442
4.94681 10.52739 10.97877 -0.079480 -0.055602 0.196863
-----------------------------------------------------------------------------------
total drift: -0.005428 -0.000812 -0.010325
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7521125352 eV
energy without entropy= -111.7579104406 energy(sigma->0) = -111.75404517
d Force = 0.3917011E-01[ 0.297E-01, 0.486E-01] d Energy = 0.3900089E-01 0.169E-03
d Force = 0.7366988E+01[ 0.748E+01, 0.726E+01] d Ewald = 0.7367076E+01-0.884E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.039001 1 .order -0.039170 -0.048604 -0.029736
(g-gl).g = 0.219E+00 g.g = 0.211E+00 gl.gl = 0.176E+00
g(Force) = 0.211E+00 g(Stress)= 0.000E+00 ortho =-0.339E-02
gamma = 1.24864
trial = 0.23512
opt step = 0.67317 (harmonic = 0.60568) maximal distance =0.05516080
next E = -111.778718 (d E = -0.06561)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.1092991E-01 (-0.1906591E+01)
number of electron 53.9999937 magnetization 1.9999998
augmentation part 2.4416876 magnetization 0.0436450
free energy = -0.111741179951E+03 energy without entropy= -0.111746977857E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 2) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.3071657E-01 (-0.3813800E-01)
number of electron 53.9999937 magnetization 1.9999998
augmentation part 2.4387482 magnetization 0.0445424
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9029
0.9029
free energy = -0.111771896521E+03 energy without entropy= -0.111777694426E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 3) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) : 0.2915740E-03 (-0.8186485E-03)
number of electron 53.9999937 magnetization 1.9999998
augmentation part 2.4386578 magnetization 0.0445012
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2345
0.9473 1.5217
free energy = -0.111771604947E+03 energy without entropy= -0.111777402852E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.8946890E-03 (-0.6239224E-03)
number of electron 53.9999937 magnetization 1.9999999
augmentation part 2.4401269 magnetization 0.0446054
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2794
2.1856 1.0053 0.6472
free energy = -0.111770710258E+03 energy without entropy= -0.111776508163E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2295727E-02 (-0.1603350E-03)
number of electron 53.9999937 magnetization 1.9999999
augmentation part 2.4399888 magnetization 0.0445985
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1643
2.2755 0.8715 0.8715 0.6388
free energy = -0.111773005985E+03 energy without entropy= -0.111778803890E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2162064E-03 (-0.3253973E-04)
number of electron 53.9999937 magnetization 1.9999999
augmentation part 2.4393315 magnetization 0.0446535
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1899
2.3447 1.1292 1.1292 0.6958 0.6507
free energy = -0.111773222191E+03 energy without entropy= -0.111779020097E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2208677E-03 (-0.7792072E-05)
number of electron 53.9999937 magnetization 1.9999999
augmentation part 2.4393237 magnetization 0.0446530
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1935
2.3386 1.2452 1.2452 0.8591 0.8591 0.6137
free energy = -0.111773443059E+03 energy without entropy= -0.111779240965E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 8) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2334956E-03 (-0.1638620E-05)
number of electron 53.9999937 magnetization 1.9999999
augmentation part 2.4393034 magnetization 0.0446557
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2331
2.4614 1.8941 0.9795 0.9795 1.0264 0.6751 0.6156
free energy = -0.111773676555E+03 energy without entropy= -0.111779474460E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 9) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1899640E-03 (-0.9047968E-06)
number of electron 53.9999937 magnetization 1.9999999
augmentation part 2.4393361 magnetization 0.0446538
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2048
2.5266 1.9721 1.0532 1.0532 0.8673 0.8673 0.6820 0.6166
free energy = -0.111773866519E+03 energy without entropy= -0.111779664424E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 10) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.8976495E-04 (-0.2864377E-06)
number of electron 53.9999937 magnetization 1.9999999
augmentation part 2.4393644 magnetization 0.0446494
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2629
2.5412 2.1049 1.3309 1.3309 0.9801 0.9801 0.8107 0.6161 0.6717
free energy = -0.111773956284E+03 energy without entropy= -0.111779754189E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 11) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1640871E-03 (-0.6331833E-06)
number of electron 53.9999937 magnetization 1.9999999
augmentation part 2.4393893 magnetization 0.0446492
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2577
2.6482 2.3487 1.4072 1.4072 0.9669 0.9669 0.7816 0.7816 0.6239 0.6451
free energy = -0.111774120371E+03 energy without entropy= -0.111779918276E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 12) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4473993E-04 (-0.1957197E-06)
number of electron 53.9999937 magnetization 1.9999999
augmentation part 2.4393949 magnetization 0.0446491
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2733
2.8604 2.3330 1.4189 1.4189 0.9669 0.9669 1.0478 1.0478 0.6211 0.6623
0.6623
free energy = -0.111774165111E+03 energy without entropy= -0.111779963016E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 13) ---------------------------------------
eigenvalue-minimisations : 172
total energy-change (2. order) :-0.6396869E-04 (-0.3224488E-06)
number of electron 53.9999937 magnetization 1.9999999
augmentation part 2.4393721 magnetization 0.0446504
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4056
4.1536 2.4826 1.8132 1.3423 1.3423 0.9631 0.9631 0.9781 0.8828 0.6889
0.6285 0.6285
free energy = -0.111774229079E+03 energy without entropy= -0.111780026985E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 14) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3396074E-04 (-0.2050327E-06)
number of electron 53.9999937 magnetization 1.9999999
augmentation part 2.4393705 magnetization 0.0446511
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4190
4.7558 2.5456 1.9450 1.1864 1.1864 1.0421 1.0421 1.0309 1.0309 0.7316
0.6942 0.6278 0.6278
free energy = -0.111774263040E+03 energy without entropy= -0.111780060946E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 15) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.6554301E-05 (-0.6681072E-07)
number of electron 53.9999937 magnetization 1.9999999
augmentation part 2.4393705 magnetization 0.0446511
free energy = -0.111774269594E+03 energy without entropy= -0.111780067500E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0202 2 -59.0541 3 -58.8470 4 -59.5039 5 -59.8711
6 -59.7050 7 -42.3662 8 -42.2568 9 -42.2717 10 -41.8035
11 -41.7405 12 -41.8218 13 -18.7676 14 -42.0237 15 -42.0221
16 -41.9852 17 -42.0392 18 -42.0901 19 -80.4526 20 -80.4172
21 -80.5655
E-fermi : -4.2074 XC(G=0): -0.2597 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6471 1.00000
2 -25.0877 1.00000
3 -24.9834 1.00000
4 -19.6046 1.00000
5 -17.0539 1.00000
6 -16.8496 1.00000
7 -16.4553 1.00000
8 -14.3400 1.00000
9 -12.8960 1.00000
10 -12.2550 1.00000
11 -11.9105 1.00000
12 -11.4200 1.00000
13 -11.1233 1.00000
14 -11.0176 1.00000
15 -10.9264 1.00000
16 -10.5492 1.00000
17 -10.3688 1.00000
18 -9.8212 1.00000
19 -9.4218 1.00000
20 -8.3440 1.00000
21 -7.7460 1.00000
22 -7.5375 1.00000
23 -7.4849 1.00000
24 -7.3208 1.00000
25 -6.8181 1.00000
26 -6.7578 1.00000
27 -6.4249 1.00000
28 -4.3758 1.00000
29 -1.5570 -0.00000
30 -0.5035 -0.00000
31 -0.2740 -0.00000
32 -0.1580 -0.00000
33 -0.0814 -0.00000
34 0.0398 -0.00000
35 0.1871 -0.00000
36 0.2458 -0.00000
37 0.2683 -0.00000
38 0.3082 -0.00000
39 0.3272 -0.00000
40 0.3597 -0.00000
41 0.3862 -0.00000
42 0.4121 -0.00000
43 0.4159 -0.00000
44 0.4844 -0.00000
45 0.5118 -0.00000
46 0.5272 -0.00000
47 0.5586 -0.00000
48 0.5838 -0.00000
49 0.6217 -0.00000
50 0.6408 -0.00000
51 0.6640 -0.00000
52 0.7061 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5365 1.00000
2 -24.9717 1.00000
3 -24.8811 1.00000
4 -19.5796 1.00000
5 -17.0194 1.00000
6 -16.8225 1.00000
7 -16.4260 1.00000
8 -14.2736 1.00000
9 -12.8062 1.00000
10 -12.2218 1.00000
11 -11.8556 1.00000
12 -11.3613 1.00000
13 -11.0201 1.00000
14 -10.9849 1.00000
15 -10.8959 1.00000
16 -10.5205 1.00000
17 -10.3419 1.00000
18 -9.7972 1.00000
19 -9.3711 1.00000
20 -8.0905 1.00000
21 -7.6542 1.00000
22 -7.3528 1.00000
23 -7.2314 1.00000
24 -6.7099 1.00000
25 -6.6729 1.00000
26 -6.3667 1.00000
27 -2.7844 -0.00000
28 -1.3828 -0.00000
29 -0.4418 -0.00000
30 -0.2182 -0.00000
31 -0.1203 -0.00000
32 0.0239 -0.00000
33 0.1132 -0.00000
34 0.2111 -0.00000
35 0.2953 -0.00000
36 0.3111 -0.00000
37 0.3835 -0.00000
38 0.4092 -0.00000
39 0.4286 -0.00000
40 0.4833 -0.00000
41 0.4906 -0.00000
42 0.5208 -0.00000
43 0.5298 -0.00000
44 0.5623 -0.00000
45 0.5777 -0.00000
46 0.6203 -0.00000
47 0.6472 -0.00000
48 0.6641 -0.00000
49 0.7139 -0.00000
50 0.7367 -0.00000
51 0.7579 -0.00000
52 0.7827 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.686 27.474 0.003 -0.002 0.000 0.006 -0.002 0.000
27.474 38.346 0.004 -0.002 0.000 0.008 -0.003 0.000
0.003 0.004 4.366 -0.001 0.000 8.145 -0.001 0.000
-0.002 -0.002 -0.001 4.370 0.001 -0.001 8.153 0.002
0.000 0.000 0.000 0.001 4.364 0.000 0.002 8.142
0.006 0.008 8.145 -0.001 0.000 15.205 -0.003 0.001
-0.002 -0.003 -0.001 8.153 0.002 -0.003 15.221 0.004
0.000 0.000 0.000 0.002 8.142 0.001 0.004 15.201
pseudopotential strength for first ion, spin component: 2
19.617 27.378 0.002 0.022 0.006 0.004 0.041 0.011
27.378 38.213 0.003 0.030 0.008 0.006 0.057 0.016
0.002 0.003 4.342 -0.000 -0.000 8.100 -0.001 -0.001
0.022 0.030 -0.000 4.331 -0.003 -0.001 8.080 -0.006
0.006 0.008 -0.000 -0.003 4.341 -0.001 -0.006 8.099
0.004 0.006 8.100 -0.001 -0.001 15.122 -0.001 -0.002
0.041 0.057 -0.001 8.080 -0.006 -0.001 15.086 -0.010
0.011 0.016 -0.001 -0.006 8.099 -0.002 -0.010 15.120
total augmentation occupancy for first ion, spin component: 1
9.904 -5.149 -0.601 2.722 0.638 0.238 -0.969 -0.225
-5.149 3.011 0.380 -1.835 -0.448 -0.140 0.571 0.136
-0.601 0.380 5.328 -0.328 -0.336 -1.728 0.118 0.140
2.722 -1.835 -0.328 2.847 -0.629 0.116 -0.723 0.250
0.638 -0.448 -0.336 -0.629 5.318 0.139 0.251 -1.716
0.238 -0.140 -1.728 0.116 0.139 0.585 -0.045 -0.055
-0.969 0.571 0.118 -0.723 0.251 -0.045 0.220 -0.091
-0.225 0.136 0.140 0.250 -1.716 -0.055 -0.091 0.580
total augmentation occupancy for first ion, spin component: 2
0.603 -0.407 0.001 0.041 0.010 -0.002 0.024 0.007
-0.407 0.374 0.009 -0.310 -0.081 0.000 0.013 0.004
0.001 0.009 0.109 -0.025 -0.008 -0.045 0.002 0.003
0.041 -0.310 -0.025 0.637 0.138 0.002 -0.060 -0.005
0.010 -0.081 -0.008 0.138 0.149 0.002 -0.004 -0.050
-0.002 0.000 -0.045 0.002 0.002 0.017 -0.000 -0.001
0.024 0.013 0.002 -0.060 -0.004 -0.000 0.009 -0.002
0.007 0.004 0.003 -0.005 -0.050 -0.001 -0.002 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1180.94561 2592.16022 751.04772 148.54496 -623.27601 -530.90345
Hartree 1728.42228 3090.77009 1613.99562 167.65053 -508.75201 -438.57199
E(xc) -214.65942 -214.65444 -215.41119 -0.23435 -0.10258 0.00649
Local -3467.53219 -6246.28679 -2942.62857 -317.93494 1122.57285 965.48141
n-local -88.03754 -89.14613 -93.59584 0.80426 -4.72727 -2.84230
augment 13.69924 14.30079 14.97918 -0.16809 1.38913 0.72298
Kinetic 843.55552 850.79661 868.82810 2.69885 11.63015 4.82698
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6623526 -1.1155030 -1.8408274 1.3612339 -1.2657469 -1.2798690
in kB -0.3554634 -0.1489361 -0.2457777 0.1817448 -0.1689959 -0.1708814
external PRESSURE = -0.2500591 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.368E+02 0.490E+02 0.112E+03 -.377E+02 -.504E+02 -.113E+03 0.129E+01 0.147E+01 0.119E+01 -.391E-04 -.801E-07 0.645E-04
-.414E+02 -.775E+02 0.179E+03 0.419E+02 0.776E+02 -.180E+03 -.204E+00 -.300E+00 0.924E+00 0.223E-03 0.117E-03 -.590E-04
-.330E+02 -.224E+03 -.274E+02 0.327E+02 0.225E+03 0.278E+02 0.306E-01 -.864E+00 -.790E+00 0.197E-03 -.178E-03 -.669E-04
0.153E+03 0.146E+03 -.900E+02 -.159E+03 -.148E+03 0.932E+02 0.561E+01 0.218E+01 -.319E+01 -.147E-03 -.408E-03 0.752E-04
-.218E+03 -.179E+02 0.997E+02 0.222E+03 0.214E+02 -.104E+03 -.416E+01 -.317E+01 0.397E+01 0.165E-03 0.382E-05 -.262E-04
0.177E+03 -.143E+03 0.482E+02 -.180E+03 0.148E+03 -.515E+02 0.334E+01 -.492E+01 0.323E+01 0.933E-04 -.194E-03 0.136E-03
0.275E+02 -.357E+00 0.808E+02 -.307E+02 -.816E+00 -.850E+02 0.334E+01 0.143E+01 0.421E+01 0.400E-04 -.223E-04 0.284E-05
0.353E+02 -.708E+02 0.851E+01 -.394E+02 0.743E+02 -.907E+01 0.450E+01 -.334E+01 0.570E+00 0.444E-04 -.126E-03 0.255E-05
-.468E+02 -.448E+02 -.527E+02 0.504E+02 0.457E+02 0.574E+02 -.364E+01 -.614E+00 -.445E+01 -.753E-05 -.918E-04 -.814E-04
0.702E+01 0.768E+02 -.362E+02 -.617E+01 -.818E+02 0.384E+02 -.885E+00 0.512E+01 -.221E+01 0.744E-05 -.166E-03 0.814E-05
0.422E+02 -.118E+02 -.666E+02 -.440E+02 0.153E+02 0.707E+02 0.164E+01 -.368E+01 -.399E+01 -.355E-04 -.331E-04 0.387E-04
0.691E+02 0.303E+02 0.343E+02 -.732E+02 -.307E+02 -.380E+02 0.406E+01 0.362E+00 0.378E+01 -.858E-04 -.113E-03 -.580E-04
0.425E+01 0.334E-01 0.269E+00 -.425E+01 -.337E-01 -.270E+00 0.128E-02 0.495E-03 -.266E-03 0.381E-05 -.151E-04 0.822E-05
-.568E+02 0.373E+02 0.647E+02 0.592E+02 -.407E+02 -.692E+02 -.227E+01 0.335E+01 0.414E+01 0.641E-04 -.720E-04 -.444E-04
-.858E+02 -.298E+02 -.236E+02 0.901E+02 0.323E+02 0.264E+02 -.429E+01 -.251E+01 -.269E+01 0.213E-04 -.368E-04 -.984E-05
0.867E+02 -.328E+01 0.172E+02 -.921E+02 0.186E+01 -.180E+02 0.538E+01 0.134E+01 0.998E+00 0.299E-04 -.506E-04 0.109E-04
0.266E+02 -.748E+02 -.342E+02 -.264E+02 0.797E+02 0.373E+02 -.232E+00 -.483E+01 -.295E+01 0.240E-04 -.131E-03 -.369E-04
0.139E+02 -.317E+02 0.672E+02 -.116E+02 0.326E+02 -.722E+02 -.256E+01 -.934E+00 0.493E+01 -.321E-05 -.488E-04 0.560E-04
-.981E+02 0.234E+03 -.924E+01 0.130E+03 -.253E+03 0.746E+01 -.315E+02 0.184E+02 0.191E+01 0.207E-04 -.741E-03 0.307E-03
-.199E+03 0.146E+03 -.129E+03 0.212E+03 -.165E+03 0.156E+03 -.125E+02 0.183E+02 -.265E+02 -.874E-04 0.462E-03 0.443E-03
0.132E+03 -.246E+02 -.192E+03 -.133E+03 0.166E+02 0.226E+03 0.160E+01 0.773E+01 -.333E+02 0.208E-03 0.405E-03 0.521E-03
-----------------------------------------------------------------------------------------------
0.315E+02 -.346E+02 0.503E+02 0.853E-13 0.711E-13 0.568E-13 -.315E+02 0.346E+02 -.503E+02 0.736E-03 -.144E-02 0.129E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.00890 9.48832 10.20819 0.387176 0.045558 -0.082056
7.33483 11.63188 9.01726 0.313767 -0.151977 -0.056356
7.14268 12.69857 9.80187 -0.305736 0.084089 -0.433126
4.65359 7.55710 11.46628 -0.139856 -0.075894 0.094710
8.33911 10.59992 9.46916 -0.231507 0.313622 -0.070328
4.28528 11.56853 10.26006 0.043676 -0.013399 -0.076259
6.66916 11.35108 8.18435 0.209166 0.261036 0.078092
6.27143 13.35691 9.69080 0.443983 0.103153 0.007485
7.82395 12.82486 10.64035 -0.034049 0.330773 0.199999
4.82635 6.55821 11.89696 -0.038283 0.099040 -0.001030
4.33528 8.26597 12.24527 -0.112203 -0.140130 0.109069
3.85427 7.48917 10.70902 -0.017574 -0.067435 0.003098
24.64496 9.98638 9.69143 -0.000682 -0.000090 -0.000852
8.75948 9.97759 8.67514 0.096573 0.000221 -0.364336
9.16690 11.09396 10.00218 0.008405 -0.077222 0.079197
3.23564 11.30027 10.07087 -0.049781 -0.079573 0.110301
4.33045 12.50364 10.83373 -0.064593 0.002878 0.133216
4.78491 11.74411 9.29638 -0.248324 0.043006 -0.084839
5.87869 7.99992 10.88813 -0.053868 -0.064545 0.128776
7.65924 9.73594 10.38570 -0.287920 -0.372875 0.274408
4.96140 10.53865 10.98785 0.081632 -0.240236 -0.049166
-----------------------------------------------------------------------------------
total drift: 0.008345 0.004301 0.002848
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7742695945 eV
energy without entropy= -111.7800674998 energy(sigma->0) = -111.77620223
d Force = 0.2238803E-01[-0.106E-01, 0.554E-01] d Energy = 0.2215706E-01 0.231E-03
d Force = 0.1430076E+02[ 0.147E+02, 0.139E+02] d Ewald = 0.1430164E+02-0.880E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.4822185E-03 (-0.4936920E-01)
number of electron 53.9999935 magnetization 1.9999999
augmentation part 2.4391475 magnetization 0.0445999
free energy = -0.111773780822E+03 energy without entropy= -0.111779578727E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1084463E-02 (-0.1006154E-02)
number of electron 53.9999935 magnetization 1.9999999
augmentation part 2.4403642 magnetization 0.0444428
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8860
0.8860
free energy = -0.111774865284E+03 energy without entropy= -0.111780663190E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 3) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1788148E-03 (-0.2292518E-04)
number of electron 53.9999935 magnetization 1.9999999
augmentation part 2.4400308 magnetization 0.0444863
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2399
0.9108 1.5691
free energy = -0.111775044099E+03 energy without entropy= -0.111780842005E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 4) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) : 0.1335219E-03 (-0.2442074E-04)
number of electron 53.9999935 magnetization 1.9999999
augmentation part 2.4394668 magnetization 0.0444725
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2423
2.1680 0.9188 0.6399
free energy = -0.111774910577E+03 energy without entropy= -0.111780708483E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 5) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.2006895E-03 (-0.4978733E-05)
number of electron 53.9999935 magnetization 1.9999999
augmentation part 2.4395696 magnetization 0.0444675
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1600
2.2651 0.8667 0.8667 0.6416
free energy = -0.111775111267E+03 energy without entropy= -0.111780909172E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 6) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.5320887E-05 (-0.1743163E-05)
number of electron 53.9999935 magnetization 1.9999999
augmentation part 2.4395696 magnetization 0.0444675
free energy = -0.111775116588E+03 energy without entropy= -0.111780914493E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0121 2 -59.0574 3 -58.8483 4 -59.5011 5 -59.8718
6 -59.7061 7 -42.3628 8 -42.2794 9 -42.2623 10 -41.8015
11 -41.7316 12 -41.8112 13 -16.8111 14 -42.0034 15 -42.0350
16 -41.9864 17 -42.0424 18 -42.1062 19 -80.4446 20 -80.4175
21 -80.5746
E-fermi : -4.1897 XC(G=0): -0.2499 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6511 1.00000
2 -25.0960 1.00000
3 -24.9800 1.00000
4 -19.6138 1.00000
5 -17.0555 1.00000
6 -16.8582 1.00000
7 -16.4520 1.00000
8 -14.3441 1.00000
9 -12.8967 1.00000
10 -12.2662 1.00000
11 -11.9140 1.00000
12 -11.4167 1.00000
13 -11.1250 1.00000
14 -11.0244 1.00000
15 -10.9256 1.00000
16 -10.5468 1.00000
17 -10.3624 1.00000
18 -9.8244 1.00000
19 -9.4222 1.00000
20 -8.3481 1.00000
21 -7.7508 1.00000
22 -7.5375 1.00000
23 -7.4873 1.00000
24 -7.3205 1.00000
25 -6.8133 1.00000
26 -6.7639 1.00000
27 -6.4344 1.00000
28 -4.3581 1.00000
29 -1.5617 -0.00000
30 -0.5057 -0.00000
31 -0.2730 -0.00000
32 -0.1482 -0.00000
33 -0.0826 -0.00000
34 0.0361 -0.00000
35 0.1998 -0.00000
36 0.2562 -0.00000
37 0.2746 -0.00000
38 0.3023 -0.00000
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40 0.3598 -0.00000
41 0.3845 -0.00000
42 0.4060 -0.00000
43 0.4287 -0.00000
44 0.4912 -0.00000
45 0.5137 -0.00000
46 0.5207 -0.00000
47 0.5624 -0.00000
48 0.6092 -0.00000
49 0.6275 -0.00000
50 0.6609 -0.00000
51 0.6651 -0.00000
52 0.7070 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5407 1.00000
2 -24.9802 1.00000
3 -24.8787 1.00000
4 -19.5884 1.00000
5 -17.0211 1.00000
6 -16.8309 1.00000
7 -16.4226 1.00000
8 -14.2771 1.00000
9 -12.8073 1.00000
10 -12.2324 1.00000
11 -11.8598 1.00000
12 -11.3582 1.00000
13 -11.0218 1.00000
14 -10.9909 1.00000
15 -10.8956 1.00000
16 -10.5187 1.00000
17 -10.3355 1.00000
18 -9.8008 1.00000
19 -9.3710 1.00000
20 -8.0960 1.00000
21 -7.6578 1.00000
22 -7.3561 1.00000
23 -7.2319 1.00000
24 -6.7105 1.00000
25 -6.6724 1.00000
26 -6.3758 1.00000
27 -2.7691 -0.00000
28 -1.3814 -0.00000
29 -0.4556 -0.00000
30 -0.1944 -0.00000
31 -0.1279 -0.00000
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33 0.1208 -0.00000
34 0.2313 -0.00000
35 0.3061 -0.00000
36 0.3352 -0.00000
37 0.3898 -0.00000
38 0.4382 -0.00000
39 0.4446 -0.00000
40 0.4812 -0.00000
41 0.4868 -0.00000
42 0.5280 -0.00000
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44 0.5840 -0.00000
45 0.5953 -0.00000
46 0.6356 -0.00000
47 0.6690 -0.00000
48 0.6998 -0.00000
49 0.7376 -0.00000
50 0.7466 -0.00000
51 0.7651 -0.00000
52 0.7965 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.686 27.473 0.003 -0.001 0.000 0.006 -0.002 0.000
27.473 38.345 0.005 -0.002 0.000 0.008 -0.003 0.000
0.003 0.005 4.366 -0.001 0.000 8.145 -0.001 0.000
-0.001 -0.002 -0.001 4.370 0.001 -0.001 8.153 0.002
0.000 0.000 0.000 0.001 4.364 0.000 0.002 8.142
0.006 0.008 8.145 -0.001 0.000 15.205 -0.003 0.001
-0.002 -0.003 -0.001 8.153 0.002 -0.003 15.221 0.004
0.000 0.000 0.000 0.002 8.142 0.001 0.004 15.201
pseudopotential strength for first ion, spin component: 2
19.617 27.377 0.003 0.022 0.006 0.005 0.041 0.011
27.377 38.213 0.004 0.031 0.008 0.007 0.057 0.016
0.003 0.004 4.342 -0.000 -0.000 8.101 -0.001 -0.001
0.022 0.031 -0.000 4.331 -0.003 -0.001 8.080 -0.006
0.006 0.008 -0.000 -0.003 4.341 -0.001 -0.006 8.099
0.005 0.007 8.101 -0.001 -0.001 15.123 -0.001 -0.002
0.041 0.057 -0.001 8.080 -0.006 -0.001 15.086 -0.010
0.011 0.016 -0.001 -0.006 8.099 -0.002 -0.010 15.120
total augmentation occupancy for first ion, spin component: 1
9.941 -5.173 -0.608 2.721 0.626 0.241 -0.968 -0.220
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-0.608 0.385 5.339 -0.325 -0.354 -1.732 0.117 0.147
2.721 -1.834 -0.325 2.846 -0.638 0.115 -0.723 0.253
0.626 -0.439 -0.354 -0.638 5.353 0.146 0.254 -1.729
0.241 -0.142 -1.732 0.115 0.146 0.587 -0.045 -0.057
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total augmentation occupancy for first ion, spin component: 2
0.604 -0.409 0.001 0.041 0.010 -0.002 0.024 0.007
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0.041 -0.309 -0.027 0.635 0.136 0.002 -0.060 -0.005
0.010 -0.080 -0.008 0.136 0.149 0.002 -0.004 -0.050
-0.002 0.000 -0.045 0.002 0.002 0.017 -0.000 -0.001
0.024 0.013 0.003 -0.060 -0.004 -0.000 0.009 -0.002
0.007 0.004 0.003 -0.005 -0.050 -0.001 -0.002 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1183.55362 2593.68135 749.27016 146.04969 -624.05302 -531.04584
Hartree 1730.19334 3091.73625 1613.49837 166.33368 -509.01562 -438.49158
E(xc) -214.68072 -214.67248 -215.43459 -0.23656 -0.10364 0.00612
Local -3471.84707 -6248.64806 -2940.55373 -314.29417 1123.54472 965.50427
n-local -88.01090 -89.13592 -93.63893 0.76625 -4.72630 -2.85615
augment 13.69242 14.29271 14.99109 -0.15932 1.39284 0.72820
Kinetic 843.64645 850.79986 869.07913 2.93954 11.63623 4.86600
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5087218 -1.0021474 -1.8443590 1.3991104 -1.3247951 -1.2889802
in kB -0.3349514 -0.1338015 -0.2462492 0.1868019 -0.1768797 -0.1720979
external PRESSURE = -0.2383340 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.365E+02 0.482E+02 0.111E+03 -.374E+02 -.497E+02 -.112E+03 0.128E+01 0.149E+01 0.118E+01 -.111E-02 0.266E-02 0.115E-02
-.411E+02 -.773E+02 0.179E+03 0.416E+02 0.774E+02 -.180E+03 -.236E+00 -.263E+00 0.923E+00 -.358E-02 -.843E-03 0.367E-02
-.328E+02 -.224E+03 -.273E+02 0.326E+02 0.225E+03 0.277E+02 0.853E-01 -.863E+00 -.743E+00 -.461E-02 -.134E-03 0.274E-02
0.153E+03 0.146E+03 -.901E+02 -.159E+03 -.148E+03 0.934E+02 0.560E+01 0.218E+01 -.319E+01 0.212E-02 0.275E-02 -.340E-04
-.218E+03 -.181E+02 0.996E+02 0.222E+03 0.215E+02 -.104E+03 -.415E+01 -.321E+01 0.391E+01 -.266E-02 0.370E-02 0.193E-02
0.177E+03 -.143E+03 0.478E+02 -.180E+03 0.148E+03 -.511E+02 0.331E+01 -.495E+01 0.324E+01 0.164E-02 0.150E-02 -.135E-03
0.275E+02 -.532E+00 0.810E+02 -.306E+02 -.634E+00 -.851E+02 0.333E+01 0.141E+01 0.422E+01 -.419E-03 0.351E-03 0.543E-03
0.353E+02 -.710E+02 0.842E+01 -.394E+02 0.745E+02 -.900E+01 0.452E+01 -.337E+01 0.561E+00 -.291E-03 -.174E-03 0.416E-03
-.469E+02 -.450E+02 -.525E+02 0.505E+02 0.460E+02 0.571E+02 -.365E+01 -.641E+00 -.441E+01 -.577E-03 0.731E-04 0.513E-03
0.692E+01 0.768E+02 -.362E+02 -.607E+01 -.819E+02 0.384E+02 -.900E+00 0.512E+01 -.221E+01 0.337E-03 -.472E-03 0.433E-03
0.422E+02 -.117E+02 -.666E+02 -.440E+02 0.152E+02 0.707E+02 0.164E+01 -.367E+01 -.398E+01 0.181E-03 0.112E-02 0.593E-03
0.691E+02 0.303E+02 0.343E+02 -.731E+02 -.308E+02 -.380E+02 0.404E+01 0.358E+00 0.378E+01 -.308E-03 0.376E-03 -.552E-03
0.425E+01 0.335E-01 0.269E+00 -.425E+01 -.339E-01 -.270E+00 0.127E-02 0.496E-03 -.253E-03 0.713E-05 0.228E-04 -.902E-06
-.568E+02 0.371E+02 0.647E+02 0.592E+02 -.403E+02 -.691E+02 -.226E+01 0.331E+01 0.413E+01 -.169E-03 0.419E-03 -.649E-04
-.858E+02 -.300E+02 -.237E+02 0.902E+02 0.325E+02 0.265E+02 -.429E+01 -.253E+01 -.271E+01 -.372E-03 0.624E-03 0.166E-03
0.867E+02 -.348E+01 0.173E+02 -.921E+02 0.207E+01 -.182E+02 0.538E+01 0.132E+01 0.102E+01 0.559E-03 0.421E-03 0.117E-03
0.266E+02 -.748E+02 -.342E+02 -.264E+02 0.796E+02 0.373E+02 -.224E+00 -.483E+01 -.295E+01 0.349E-03 -.219E-04 -.325E-03
0.138E+02 -.317E+02 0.673E+02 -.115E+02 0.327E+02 -.724E+02 -.258E+01 -.931E+00 0.495E+01 0.155E-04 0.425E-03 0.667E-03
-.977E+02 0.235E+03 -.905E+01 0.129E+03 -.253E+03 0.717E+01 -.315E+02 0.185E+02 0.202E+01 0.243E-02 0.874E-02 -.362E-02
-.200E+03 0.147E+03 -.128E+03 0.213E+03 -.166E+03 0.155E+03 -.127E+02 0.187E+02 -.264E+02 -.800E-03 -.550E-02 -.864E-03
0.133E+03 -.244E+02 -.192E+03 -.134E+03 0.163E+02 0.225E+03 0.180E+01 0.787E+01 -.332E+02 -.218E-02 -.130E-02 -.336E-02
-----------------------------------------------------------------------------------------------
0.315E+02 -.350E+02 0.499E+02 0.853E-13 -.128E-12 0.568E-13 -.315E+02 0.349E+02 -.499E+02 -.944E-02 0.147E-01 0.398E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.01071 9.49115 10.21027 0.385637 0.001758 -0.128788
7.33298 11.62731 9.01968 0.258054 -0.097729 -0.091803
7.13968 12.69557 9.80207 -0.199021 0.064096 -0.382186
4.65498 7.55911 11.46568 -0.151816 -0.062216 0.084049
8.33819 10.59878 9.47056 -0.200263 0.223879 -0.134855
4.28502 11.56890 10.26041 0.010919 -0.014688 -0.051471
6.66873 11.35075 8.18392 0.214963 0.241969 0.091710
6.27178 13.35474 9.69299 0.380381 0.137262 -0.016316
7.82505 12.82665 10.63768 -0.057927 0.314512 0.186269
4.82990 6.56064 11.89584 -0.050508 0.091894 0.003068
4.33576 8.26802 12.24547 -0.100043 -0.155477 0.088690
3.85543 7.49139 10.70749 -0.003274 -0.070648 0.024941
24.64494 9.98635 9.69147 -0.000861 -0.000077 -0.000685
8.76062 9.97809 8.67306 0.073073 0.040041 -0.302314
9.16306 11.09400 10.00409 0.046350 -0.061384 0.094911
3.23492 11.30437 10.06807 -0.049202 -0.095899 0.121397
4.32923 12.50359 10.83484 -0.053398 0.000906 0.135803
4.78478 11.74307 9.29868 -0.220038 0.062521 -0.132720
5.87998 8.00151 10.88656 -0.071456 -0.068883 0.145638
7.66170 9.73016 10.38575 -0.268201 -0.340919 0.274208
4.95905 10.53683 10.98639 0.056631 -0.210918 -0.009546
-----------------------------------------------------------------------------------
total drift: 0.012240 0.003920 -0.000005
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7751165877 eV
energy without entropy= -111.7809144931 energy(sigma->0) = -111.77704922
d Force = 0.8524146E-03[-0.468E-05, 0.171E-02] d Energy = 0.8469932E-03 0.542E-05
d Force =-0.2351620E+01[-0.234E+01,-0.236E+01] d Ewald =-0.2351625E+01 0.436E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 1) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1554713E-01 (-0.1277929E+00)
number of electron 53.9999945 magnetization 1.9999999
augmentation part 2.4383179 magnetization 0.0444536
free energy = -0.111790658398E+03 energy without entropy= -0.111796456304E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 2) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2679084E-02 (-0.3237755E-02)
number of electron 53.9999945 magnetization 1.9999999
augmentation part 2.4365134 magnetization 0.0445790
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9225
0.9225
free energy = -0.111793337482E+03 energy without entropy= -0.111799135388E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 3) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.6158965E-04 (-0.1026459E-03)
number of electron 53.9999945 magnetization 1.9999999
augmentation part 2.4370254 magnetization 0.0445241
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2828
0.9634 1.6022
free energy = -0.111793399072E+03 energy without entropy= -0.111799196977E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1187435E-03 (-0.6328317E-04)
number of electron 53.9999945 magnetization 1.9999999
augmentation part 2.4372855 magnetization 0.0445864
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2414
2.0786 0.9839 0.6618
free energy = -0.111793280328E+03 energy without entropy= -0.111799078234E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.2491253E-03 (-0.1320978E-04)
number of electron 53.9999945 magnetization 1.9999999
augmentation part 2.4372314 magnetization 0.0445822
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2158
2.2443 0.9988 0.9988 0.6212
free energy = -0.111793529454E+03 energy without entropy= -0.111799327359E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 6) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1784896E-04 (-0.2785450E-05)
number of electron 53.9999945 magnetization 1.9999999
augmentation part 2.4371518 magnetization 0.0445940
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2105
2.3671 1.1756 1.1756 0.6671 0.6671
free energy = -0.111793547303E+03 energy without entropy= -0.111799345208E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 7) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.8046209E-05 (-0.3650045E-06)
number of electron 53.9999945 magnetization 1.9999999
augmentation part 2.4371518 magnetization 0.0445940
free energy = -0.111793555349E+03 energy without entropy= -0.111799353254E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0005 2 -59.0681 3 -58.8673 4 -59.4804 5 -59.9051
6 -59.7043 7 -42.3924 8 -42.3268 9 -42.2034 10 -41.8073
11 -41.7342 12 -41.8173 13 -17.3675 14 -42.0139 15 -42.0234
16 -41.9753 17 -42.0259 18 -42.0942 19 -80.4177 20 -80.4344
21 -80.5403
E-fermi : -4.2080 XC(G=0): -0.2651 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6167 1.00000
2 -25.0526 1.00000
3 -24.9398 1.00000
4 -19.6445 1.00000
5 -17.0457 1.00000
6 -16.8508 1.00000
7 -16.4671 1.00000
8 -14.3480 1.00000
9 -12.8762 1.00000
10 -12.2681 1.00000
11 -11.8980 1.00000
12 -11.4071 1.00000
13 -11.1121 1.00000
14 -11.0065 1.00000
15 -10.9069 1.00000
16 -10.5324 1.00000
17 -10.3503 1.00000
18 -9.8261 1.00000
19 -9.4065 1.00000
20 -8.3686 1.00000
21 -7.7653 1.00000
22 -7.5370 1.00000
23 -7.4907 1.00000
24 -7.3064 1.00000
25 -6.8010 1.00000
26 -6.7603 1.00000
27 -6.4512 1.00000
28 -4.3764 1.00000
29 -1.5865 -0.00000
30 -0.5176 -0.00000
31 -0.2704 -0.00000
32 -0.1633 -0.00000
33 -0.0865 -0.00000
34 0.0274 -0.00000
35 0.1801 -0.00000
36 0.2419 -0.00000
37 0.2559 -0.00000
38 0.2900 -0.00000
39 0.3194 -0.00000
40 0.3485 -0.00000
41 0.3787 -0.00000
42 0.4092 -0.00000
43 0.4165 -0.00000
44 0.4816 -0.00000
45 0.5011 -0.00000
46 0.5370 -0.00000
47 0.5537 -0.00000
48 0.5722 -0.00000
49 0.6254 -0.00000
50 0.6376 -0.00000
51 0.6641 -0.00000
52 0.7025 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5060 1.00000
2 -24.9371 1.00000
3 -24.8374 1.00000
4 -19.6199 1.00000
5 -17.0114 1.00000
6 -16.8240 1.00000
7 -16.4381 1.00000
8 -14.2827 1.00000
9 -12.7861 1.00000
10 -12.2361 1.00000
11 -11.8415 1.00000
12 -11.3483 1.00000
13 -11.0143 1.00000
14 -10.9699 1.00000
15 -10.8769 1.00000
16 -10.5040 1.00000
17 -10.3238 1.00000
18 -9.8019 1.00000
19 -9.3553 1.00000
20 -8.1197 1.00000
21 -7.6661 1.00000
22 -7.3594 1.00000
23 -7.2207 1.00000
24 -6.6971 1.00000
25 -6.6684 1.00000
26 -6.3937 1.00000
27 -2.7853 -0.00000
28 -1.4100 -0.00000
29 -0.4466 -0.00000
30 -0.2108 -0.00000
31 -0.1292 -0.00000
32 0.0164 -0.00000
33 0.1126 -0.00000
34 0.2103 -0.00000
35 0.2809 -0.00000
36 0.3051 -0.00000
37 0.3861 -0.00000
38 0.4128 -0.00000
39 0.4479 -0.00000
40 0.4629 -0.00000
41 0.4818 -0.00000
42 0.5057 -0.00000
43 0.5208 -0.00000
44 0.5586 -0.00000
45 0.5649 -0.00000
46 0.6193 -0.00000
47 0.6377 -0.00000
48 0.6723 -0.00000
49 0.7071 -0.00000
50 0.7235 -0.00000
51 0.7521 -0.00000
52 0.7803 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.685 27.471 0.003 -0.002 0.000 0.006 -0.003 0.001
27.471 38.342 0.004 -0.003 0.000 0.008 -0.005 0.001
0.003 0.004 4.366 -0.001 0.000 8.144 -0.001 0.000
-0.002 -0.003 -0.001 4.370 0.001 -0.001 8.153 0.002
0.000 0.000 0.000 0.001 4.364 0.000 0.002 8.143
0.006 0.008 8.144 -0.001 0.000 15.204 -0.003 0.001
-0.003 -0.005 -0.001 8.153 0.002 -0.003 15.220 0.004
0.001 0.001 0.000 0.002 8.143 0.001 0.004 15.201
pseudopotential strength for first ion, spin component: 2
19.616 27.375 0.003 0.021 0.006 0.005 0.040 0.012
27.375 38.210 0.004 0.030 0.009 0.007 0.056 0.016
0.003 0.004 4.341 -0.000 -0.000 8.100 -0.001 -0.001
0.021 0.030 -0.000 4.331 -0.003 -0.001 8.080 -0.006
0.006 0.009 -0.000 -0.003 4.341 -0.001 -0.006 8.099
0.005 0.007 8.100 -0.001 -0.001 15.122 -0.001 -0.001
0.040 0.056 -0.001 8.080 -0.006 -0.001 15.085 -0.010
0.012 0.016 -0.001 -0.006 8.099 -0.001 -0.010 15.120
total augmentation occupancy for first ion, spin component: 1
9.942 -5.171 -0.568 2.719 0.742 0.225 -0.969 -0.266
-5.171 3.022 0.361 -1.833 -0.509 -0.133 0.571 0.160
-0.568 0.361 5.278 -0.321 -0.306 -1.709 0.116 0.129
2.719 -1.833 -0.321 2.848 -0.609 0.114 -0.724 0.243
0.742 -0.509 -0.306 -0.609 5.416 0.128 0.244 -1.752
0.225 -0.133 -1.709 0.114 0.128 0.578 -0.044 -0.050
-0.969 0.571 0.116 -0.724 0.244 -0.044 0.220 -0.088
-0.266 0.160 0.129 0.243 -1.752 -0.050 -0.088 0.594
total augmentation occupancy for first ion, spin component: 2
0.603 -0.406 0.002 0.039 0.013 -0.002 0.024 0.005
-0.406 0.372 0.009 -0.308 -0.083 0.001 0.013 0.004
0.002 0.009 0.109 -0.025 -0.007 -0.044 0.003 0.002
0.039 -0.308 -0.025 0.638 0.139 0.002 -0.061 -0.005
0.013 -0.083 -0.007 0.139 0.151 0.002 -0.004 -0.051
-0.002 0.001 -0.044 0.002 0.002 0.017 -0.000 -0.001
0.024 0.013 0.003 -0.061 -0.004 -0.000 0.009 -0.002
0.005 0.004 0.002 -0.005 -0.051 -0.001 -0.002 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1180.60870 2590.66840 750.60503 148.26361 -624.60226 -530.34209
Hartree 1726.61600 3090.45459 1614.13761 168.30420 -510.11969 -438.78592
E(xc) -214.64579 -214.62243 -215.38090 -0.24174 -0.10269 0.00687
Local -3465.24131 -6244.57916 -2942.53931 -318.65711 1125.21403 965.21338
n-local -87.77706 -89.16771 -93.51392 0.88155 -4.72784 -2.83928
augment 13.68174 14.29746 14.96158 -0.16838 1.39184 0.72019
Kinetic 843.51132 850.68859 868.51215 2.77737 11.76986 4.93153
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.3022425 -1.3161179 -2.2736181 1.1594958 -1.1767553 -1.0953234
in kB -0.3073834 -0.1757212 -0.3035616 0.1548098 -0.1571142 -0.1462419
external PRESSURE = -0.2622221 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.379E+02 0.494E+02 0.112E+03 -.386E+02 -.508E+02 -.114E+03 0.808E+00 0.131E+01 0.116E+01 0.408E-02 0.195E-02 -.434E-02
-.420E+02 -.777E+02 0.179E+03 0.424E+02 0.780E+02 -.180E+03 -.232E+00 -.260E+00 0.984E+00 0.519E-02 0.224E-02 -.688E-02
-.330E+02 -.224E+03 -.270E+02 0.328E+02 0.224E+03 0.274E+02 0.227E+00 -.853E+00 -.619E+00 0.267E-02 0.356E-02 -.658E-02
0.153E+03 0.146E+03 -.897E+02 -.159E+03 -.148E+03 0.929E+02 0.562E+01 0.217E+01 -.318E+01 0.154E-02 -.584E-03 -.221E-02
-.218E+03 -.164E+02 0.983E+02 0.222E+03 0.197E+02 -.102E+03 -.406E+01 -.325E+01 0.396E+01 0.456E-02 0.488E-02 -.752E-02
0.177E+03 -.142E+03 0.480E+02 -.180E+03 0.147E+03 -.512E+02 0.332E+01 -.489E+01 0.323E+01 0.147E-02 0.252E-02 -.289E-02
0.277E+02 -.475E+00 0.809E+02 -.309E+02 -.731E+00 -.852E+02 0.339E+01 0.142E+01 0.424E+01 0.152E-02 0.726E-03 -.439E-03
0.354E+02 -.711E+02 0.832E+01 -.397E+02 0.747E+02 -.892E+01 0.456E+01 -.343E+01 0.544E+00 0.880E-03 0.590E-03 -.971E-03
-.463E+02 -.447E+02 -.526E+02 0.497E+02 0.456E+02 0.569E+02 -.354E+01 -.613E+00 -.437E+01 0.956E-03 0.603E-03 -.812E-03
0.699E+01 0.769E+02 -.362E+02 -.612E+01 -.820E+02 0.385E+02 -.900E+00 0.515E+01 -.222E+01 0.107E-03 -.456E-03 -.137E-03
0.422E+02 -.118E+02 -.667E+02 -.440E+02 0.154E+02 0.708E+02 0.164E+01 -.369E+01 -.401E+01 -.146E-03 -.699E-04 -.127E-04
0.691E+02 0.303E+02 0.344E+02 -.732E+02 -.307E+02 -.382E+02 0.406E+01 0.363E+00 0.380E+01 -.214E-03 -.153E-03 -.614E-03
0.425E+01 0.329E-01 0.269E+00 -.425E+01 -.333E-01 -.270E+00 0.123E-02 0.502E-03 -.261E-03 -.874E-04 0.597E-05 -.163E-04
-.567E+02 0.372E+02 0.644E+02 0.590E+02 -.405E+02 -.687E+02 -.226E+01 0.331E+01 0.409E+01 0.833E-03 0.746E-03 -.979E-03
-.857E+02 -.295E+02 -.237E+02 0.899E+02 0.318E+02 0.264E+02 -.427E+01 -.246E+01 -.269E+01 0.865E-03 0.603E-03 -.112E-02
0.866E+02 -.321E+01 0.170E+02 -.920E+02 0.179E+01 -.178E+02 0.537E+01 0.135E+01 0.977E+00 -.877E-04 0.521E-03 -.682E-03
0.265E+02 -.746E+02 -.342E+02 -.264E+02 0.794E+02 0.373E+02 -.225E+00 -.481E+01 -.295E+01 0.472E-03 0.112E-02 -.381E-03
0.140E+02 -.317E+02 0.672E+02 -.117E+02 0.326E+02 -.722E+02 -.254E+01 -.942E+00 0.494E+01 0.108E-02 0.704E-03 -.124E-02
-.976E+02 0.234E+03 -.953E+01 0.129E+03 -.252E+03 0.783E+01 -.314E+02 0.183E+02 0.179E+01 0.554E-02 -.120E-02 -.294E-02
-.202E+03 0.145E+03 -.128E+03 0.215E+03 -.163E+03 0.155E+03 -.131E+02 0.181E+02 -.264E+02 -.326E-02 0.201E-02 -.206E-02
0.132E+03 -.249E+02 -.192E+03 -.134E+03 0.169E+02 0.225E+03 0.168E+01 0.784E+01 -.333E+02 0.597E-02 0.408E-02 -.349E-02
-----------------------------------------------------------------------------------------------
0.318E+02 -.341E+02 0.501E+02 -.568E-13 0.213E-13 -.853E-13 -.319E+02 0.341E+02 -.500E+02 0.339E-01 0.244E-01 -.463E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.01432 9.48785 10.20591 0.114512 -0.065728 0.007949
7.33900 11.63124 9.01546 0.170087 0.002447 -0.018051
7.14025 12.70005 9.79614 0.074430 0.008821 -0.138988
4.65109 7.55581 11.46764 -0.080435 -0.024614 0.052731
8.33629 10.60345 9.46690 -0.032417 0.049128 0.043796
4.28549 11.56825 10.25923 0.037912 -0.040453 -0.002129
6.67243 11.35474 8.18579 0.168855 0.216040 -0.009244
6.27703 13.35934 9.69017 0.270736 0.195630 -0.058991
7.82289 12.82923 10.64360 -0.183563 0.284706 -0.005618
4.82497 6.55915 11.89721 -0.033874 0.030902 0.025770
4.33371 8.26330 12.24656 -0.129382 -0.110460 0.128719
3.85401 7.48773 10.70967 -0.046664 -0.066153 -0.013999
24.64495 9.98639 9.69141 -0.000735 0.000288 -0.001300
8.76036 9.97809 8.67101 0.019872 0.064954 -0.243556
9.16827 11.09304 10.00325 -0.074952 -0.111480 0.042126
3.23503 11.29811 10.07317 -0.027662 -0.067724 0.108079
4.32987 12.50366 10.83555 -0.059504 -0.039318 0.101447
4.78166 11.74523 9.29400 -0.235489 0.033785 -0.072718
5.87740 7.99861 10.89058 -0.049897 -0.008270 0.082747
7.65482 9.73188 10.38977 0.022806 -0.171813 0.106728
4.96266 10.53583 10.98797 0.075364 -0.180689 -0.135498
-----------------------------------------------------------------------------------
total drift: 0.009390 -0.003585 0.012540
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7935553490 eV
energy without entropy= -111.7993532544 energy(sigma->0) = -111.79548798
d Force = 0.1850480E-01[ 0.127E-01, 0.243E-01] d Energy = 0.1843876E-01 0.660E-04
d Force = 0.4623156E+01[ 0.462E+01, 0.463E+01] d Ewald = 0.4623160E+01-0.387E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.018439 1 .order -0.018505 -0.024286 -0.012724
(g-gl).g = 0.567E-01 g.g = 0.787E-01 gl.gl = 0.211E+00
g(Force) = 0.787E-01 g(Stress)= 0.000E+00 ortho = 0.664E-04
gamma = 0.26887
trial = 0.30864
opt step = 0.67586 (harmonic = 0.64830) maximal distance =0.01318127
next E = -111.801014 (d E = -0.02590)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2931101E-02 (-0.1809923E+00)
number of electron 53.9999964 magnetization 1.9999999
augmentation part 2.4354641 magnetization 0.0446056
free energy = -0.111796478404E+03 energy without entropy= -0.111802276309E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.3704121E-02 (-0.4625784E-02)
number of electron 53.9999964 magnetization 2.0000000
augmentation part 2.4333807 magnetization 0.0447689
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9259
0.9259
free energy = -0.111800182525E+03 energy without entropy= -0.111805980430E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 3) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) : 0.2169153E-04 (-0.1389690E-03)
number of electron 53.9999964 magnetization 2.0000000
augmentation part 2.4339324 magnetization 0.0447183
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2871
0.9682 1.6059
free energy = -0.111800160834E+03 energy without entropy= -0.111805958739E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 4) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) : 0.1573123E-03 (-0.9211360E-04)
number of electron 53.9999964 magnetization 2.0000000
augmentation part 2.4342452 magnetization 0.0447900
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2426
2.0736 0.9876 0.6666
free energy = -0.111800003521E+03 energy without entropy= -0.111805801427E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3253538E-03 (-0.1865383E-04)
number of electron 53.9999964 magnetization 2.0000000
augmentation part 2.4341726 magnetization 0.0447813
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2183
2.2458 1.0029 1.0029 0.6216
free energy = -0.111800328875E+03 energy without entropy= -0.111806126780E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3432314E-04 (-0.4554382E-05)
number of electron 53.9999964 magnetization 2.0000000
augmentation part 2.4340712 magnetization 0.0447979
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2076
2.3747 1.1726 1.1726 0.6590 0.6590
free energy = -0.111800363198E+03 energy without entropy= -0.111806161104E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 7) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1953692E-04 (-0.4769582E-06)
number of electron 53.9999964 magnetization 2.0000000
augmentation part 2.4340831 magnetization 0.0448015
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2206
2.3591 1.2910 1.2910 0.8893 0.8893 0.6040
free energy = -0.111800382735E+03 energy without entropy= -0.111806180640E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 8) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.2296160E-04 (-0.5669023E-06)
number of electron 53.9999964 magnetization 2.0000000
augmentation part 2.4340952 magnetization 0.0448059
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2162
2.4729 1.4243 1.4243 0.9512 0.9512 0.6084 0.6807
free energy = -0.111800405697E+03 energy without entropy= -0.111806203602E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 9) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2242114E-04 (-0.1399368E-06)
number of electron 53.9999964 magnetization 2.0000000
augmentation part 2.4340969 magnetization 0.0448081
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2017
2.5056 1.5317 1.5317 0.9432 0.9432 0.8662 0.6841 0.6082
free energy = -0.111800428118E+03 energy without entropy= -0.111806226023E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 10) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.1760968E-04 (-0.1475023E-06)
number of electron 53.9999964 magnetization 2.0000000
augmentation part 2.4340968 magnetization 0.0448104
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2843
2.5747 2.2010 1.4290 1.2721 0.9953 0.9953 0.8222 0.6080 0.6610
free energy = -0.111800445728E+03 energy without entropy= -0.111806243633E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 11) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2557485E-04 (-0.1641715E-06)
number of electron 53.9999964 magnetization 2.0000000
augmentation part 2.4340849 magnetization 0.0448134
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3005
2.7694 2.3597 1.4433 1.4433 1.0248 1.0248 0.9157 0.7699 0.6167 0.6375
free energy = -0.111800471302E+03 energy without entropy= -0.111806269208E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 12) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1107883E-04 (-0.6903957E-07)
number of electron 53.9999964 magnetization 2.0000000
augmentation part 2.4340809 magnetization 0.0448148
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4175
3.7586 2.4803 1.6443 1.6443 1.0981 1.0981 0.9538 0.9538 0.7061 0.6119
0.6428
free energy = -0.111800482381E+03 energy without entropy= -0.111806280287E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 13) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.1068048E-04 (-0.8833121E-07)
number of electron 53.9999964 magnetization 2.0000000
augmentation part 2.4340842 magnetization 0.0448163
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4847
4.8961 2.5741 1.6260 1.5571 1.0984 1.0984 1.0809 1.0809 0.8606 0.6946
0.6133 0.6360
free energy = -0.111800493062E+03 energy without entropy= -0.111806290967E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 14) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.7296441E-05 (-0.3609001E-07)
number of electron 53.9999964 magnetization 2.0000000
augmentation part 2.4340842 magnetization 0.0448163
free energy = -0.111800500358E+03 energy without entropy= -0.111806298263E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9849 2 -59.0836 3 -58.8921 4 -59.4510 5 -59.9473
6 -59.6990 7 -42.4313 8 -42.3873 9 -42.1377 10 -41.8083
11 -41.7307 12 -41.8190 13 -17.0813 14 -42.0316 15 -42.0136
16 -41.9584 17 -42.0034 18 -42.0774 19 -80.3832 20 -80.4538
21 -80.4966
E-fermi : -4.2285 XC(G=0): -0.2652 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5759 1.00000
2 -25.0020 1.00000
3 -24.8866 1.00000
4 -19.6844 1.00000
5 -17.0358 1.00000
6 -16.8382 1.00000
7 -16.4803 1.00000
8 -14.3548 1.00000
9 -12.8503 1.00000
10 -12.2750 1.00000
11 -11.8757 1.00000
12 -11.3944 1.00000
13 -11.0998 1.00000
14 -10.9821 1.00000
15 -10.8808 1.00000
16 -10.5108 1.00000
17 -10.3312 1.00000
18 -9.8305 1.00000
19 -9.3890 1.00000
20 -8.3944 1.00000
21 -7.7784 1.00000
22 -7.5361 1.00000
23 -7.4966 1.00000
24 -7.2858 1.00000
25 -6.7839 1.00000
26 -6.7552 1.00000
27 -6.4657 1.00000
28 -4.3969 1.00000
29 -1.6199 -0.00000
30 -0.5144 -0.00000
31 -0.2619 -0.00000
32 -0.1700 -0.00000
33 -0.0925 -0.00000
34 0.0289 -0.00000
35 0.1770 -0.00000
36 0.2472 -0.00000
37 0.2555 -0.00000
38 0.2969 -0.00000
39 0.3181 -0.00000
40 0.3500 -0.00000
41 0.3830 -0.00000
42 0.4028 -0.00000
43 0.4086 -0.00000
44 0.4824 -0.00000
45 0.4995 -0.00000
46 0.5347 -0.00000
47 0.5556 -0.00000
48 0.5743 -0.00000
49 0.6108 -0.00000
50 0.6447 -0.00000
51 0.6618 -0.00000
52 0.6985 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4645 1.00000
2 -24.8873 1.00000
3 -24.7823 1.00000
4 -19.6608 1.00000
5 -17.0017 1.00000
6 -16.8120 1.00000
7 -16.4518 1.00000
8 -14.2914 1.00000
9 -12.7593 1.00000
10 -12.2450 1.00000
11 -11.8165 1.00000
12 -11.3353 1.00000
13 -11.0103 1.00000
14 -10.9404 1.00000
15 -10.8501 1.00000
16 -10.4820 1.00000
17 -10.3051 1.00000
18 -9.8052 1.00000
19 -9.3378 1.00000
20 -8.1512 1.00000
21 -7.6707 1.00000
22 -7.3662 1.00000
23 -7.2020 1.00000
24 -6.6862 1.00000
25 -6.6548 1.00000
26 -6.4095 1.00000
27 -2.8040 -0.00000
28 -1.4478 -0.00000
29 -0.4557 -0.00000
30 -0.1962 -0.00000
31 -0.1426 -0.00000
32 0.0146 -0.00000
33 0.1173 -0.00000
34 0.2089 -0.00000
35 0.2854 -0.00000
36 0.3167 -0.00000
37 0.3726 -0.00000
38 0.4229 -0.00000
39 0.4409 -0.00000
40 0.4666 -0.00000
41 0.4791 -0.00000
42 0.5162 -0.00000
43 0.5196 -0.00000
44 0.5646 -0.00000
45 0.5753 -0.00000
46 0.6125 -0.00000
47 0.6476 -0.00000
48 0.6675 -0.00000
49 0.7122 -0.00000
50 0.7224 -0.00000
51 0.7524 -0.00000
52 0.7789 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.683 27.469 0.003 -0.003 0.001 0.006 -0.005 0.001
27.469 38.339 0.004 -0.004 0.001 0.008 -0.007 0.002
0.003 0.004 4.365 -0.001 0.000 8.144 -0.001 0.000
-0.003 -0.004 -0.001 4.370 0.001 -0.001 8.152 0.003
0.001 0.001 0.000 0.001 4.365 0.000 0.003 8.143
0.006 0.008 8.144 -0.001 0.000 15.203 -0.003 0.001
-0.005 -0.007 -0.001 8.152 0.003 -0.003 15.219 0.005
0.001 0.002 0.000 0.003 8.143 0.001 0.005 15.201
pseudopotential strength for first ion, spin component: 2
19.614 27.373 0.002 0.021 0.007 0.005 0.039 0.012
27.373 38.207 0.003 0.029 0.009 0.006 0.054 0.017
0.002 0.003 4.341 -0.000 -0.000 8.099 -0.001 -0.001
0.021 0.029 -0.000 4.330 -0.003 -0.001 8.080 -0.005
0.007 0.009 -0.000 -0.003 4.341 -0.001 -0.005 8.099
0.005 0.006 8.099 -0.001 -0.001 15.120 -0.001 -0.001
0.039 0.054 -0.001 8.080 -0.005 -0.001 15.085 -0.010
0.012 0.017 -0.001 -0.005 8.099 -0.001 -0.010 15.121
total augmentation occupancy for first ion, spin component: 1
9.946 -5.171 -0.520 2.718 0.883 0.206 -0.971 -0.321
-5.171 3.019 0.333 -1.832 -0.593 -0.122 0.572 0.192
-0.520 0.333 5.208 -0.315 -0.249 -1.682 0.115 0.107
2.718 -1.832 -0.315 2.850 -0.574 0.113 -0.725 0.230
0.883 -0.593 -0.249 -0.574 5.495 0.106 0.230 -1.781
0.206 -0.122 -1.682 0.113 0.106 0.568 -0.044 -0.042
-0.971 0.572 0.115 -0.725 0.230 -0.044 0.220 -0.083
-0.321 0.192 0.107 0.230 -1.781 -0.042 -0.083 0.605
total augmentation occupancy for first ion, spin component: 2
0.601 -0.403 0.003 0.037 0.016 -0.002 0.024 0.004
-0.403 0.369 0.007 -0.307 -0.086 0.001 0.013 0.006
0.003 0.007 0.108 -0.023 -0.006 -0.044 0.002 0.002
0.037 -0.307 -0.023 0.642 0.143 0.002 -0.062 -0.005
0.016 -0.086 -0.006 0.143 0.154 0.002 -0.004 -0.052
-0.002 0.001 -0.044 0.002 0.002 0.017 -0.000 -0.001
0.024 0.013 0.002 -0.062 -0.004 -0.000 0.009 -0.002
0.004 0.006 0.002 -0.005 -0.052 -0.001 -0.002 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1177.09456 2587.12859 752.17444 150.89647 -625.22806 -529.49212
Hartree 1722.36005 3088.88652 1614.89517 170.63312 -511.40616 -439.14291
E(xc) -214.60514 -214.56335 -215.31797 -0.24797 -0.10164 0.00735
Local -3457.36739 -6239.72561 -2944.88127 -323.82042 1127.14075 964.86561
n-local -87.50067 -89.20956 -93.35390 1.02181 -4.72784 -2.81675
augment 13.66875 14.30226 14.92552 -0.17899 1.39051 0.71024
Kinetic 843.36566 850.56033 867.83752 2.58715 11.92194 5.00942
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.0400377 -1.6766664 -2.7763379 0.8911818 -1.0104959 -0.8591567
in kB -0.2723752 -0.2238597 -0.3706821 0.1189859 -0.1349161 -0.1147101
external PRESSURE = -0.2889724 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.397E+02 0.509E+02 0.114E+03 -.401E+02 -.522E+02 -.115E+03 0.232E+00 0.110E+01 0.113E+01 0.158E-03 0.396E-04 -.997E-04
-.430E+02 -.782E+02 0.178E+03 0.433E+02 0.786E+02 -.179E+03 -.238E+00 -.253E+00 0.106E+01 0.150E-03 0.209E-04 -.157E-03
-.331E+02 -.223E+03 -.265E+02 0.331E+02 0.224E+03 0.271E+02 0.392E+00 -.842E+00 -.475E+00 0.156E-03 0.237E-03 -.108E-04
0.153E+03 0.145E+03 -.892E+02 -.159E+03 -.147E+03 0.924E+02 0.564E+01 0.216E+01 -.318E+01 -.592E-04 0.683E-04 -.948E-04
-.217E+03 -.145E+02 0.969E+02 0.221E+03 0.177E+02 -.101E+03 -.394E+01 -.331E+01 0.401E+01 0.180E-03 -.192E-03 0.372E-04
0.176E+03 -.142E+03 0.482E+02 -.179E+03 0.147E+03 -.513E+02 0.332E+01 -.483E+01 0.322E+01 0.833E-05 0.802E-04 -.127E-03
0.281E+02 -.405E+00 0.809E+02 -.314E+02 -.847E+00 -.852E+02 0.346E+01 0.144E+01 0.425E+01 -.232E-05 -.130E-04 -.998E-04
0.355E+02 -.713E+02 0.818E+01 -.400E+02 0.750E+02 -.882E+01 0.461E+01 -.349E+01 0.524E+00 0.545E-05 0.581E-04 -.264E-04
-.457E+02 -.444E+02 -.527E+02 0.488E+02 0.452E+02 0.567E+02 -.341E+01 -.582E+00 -.431E+01 0.625E-04 0.469E-04 -.434E-05
0.707E+01 0.770E+02 -.363E+02 -.618E+01 -.822E+02 0.385E+02 -.900E+00 0.518E+01 -.223E+01 0.644E-05 0.594E-04 -.631E-04
0.422E+02 -.119E+02 -.667E+02 -.440E+02 0.156E+02 0.709E+02 0.163E+01 -.372E+01 -.404E+01 0.305E-04 0.303E-05 -.901E-04
0.691E+02 0.303E+02 0.345E+02 -.733E+02 -.307E+02 -.384E+02 0.407E+01 0.369E+00 0.383E+01 0.498E-04 0.288E-04 -.482E-06
0.425E+01 0.323E-01 0.269E+00 -.425E+01 -.327E-01 -.270E+00 0.116E-02 0.509E-03 -.288E-03 -.608E-05 -.425E-05 0.239E-06
-.566E+02 0.374E+02 0.639E+02 0.589E+02 -.406E+02 -.682E+02 -.226E+01 0.331E+01 0.404E+01 0.828E-04 -.336E-04 -.682E-04
-.856E+02 -.288E+02 -.236E+02 0.896E+02 0.310E+02 0.263E+02 -.424E+01 -.238E+01 -.266E+01 0.982E-04 0.716E-05 -.113E-04
0.866E+02 -.288E+01 0.166E+02 -.920E+02 0.146E+01 -.174E+02 0.536E+01 0.139E+01 0.930E+00 0.488E-04 0.242E-04 -.255E-04
0.265E+02 -.744E+02 -.342E+02 -.263E+02 0.791E+02 0.372E+02 -.225E+00 -.477E+01 -.294E+01 0.891E-05 -.686E-06 -.459E-04
0.143E+02 -.316E+02 0.671E+02 -.120E+02 0.326E+02 -.720E+02 -.249E+01 -.955E+00 0.492E+01 -.142E-04 0.636E-05 -.346E-05
-.975E+02 0.233E+03 -.101E+02 0.129E+03 -.251E+03 0.859E+01 -.313E+02 0.181E+02 0.151E+01 0.170E-04 0.107E-03 -.110E-03
-.203E+03 0.142E+03 -.128E+03 0.217E+03 -.160E+03 0.154E+03 -.135E+02 0.174E+02 -.264E+02 0.125E-04 -.643E-04 0.557E-04
0.132E+03 -.256E+02 -.192E+03 -.133E+03 0.177E+02 0.225E+03 0.153E+01 0.781E+01 -.334E+02 0.105E-03 -.223E-04 -.137E-03
-----------------------------------------------------------------------------------------------
0.323E+02 -.331E+02 0.502E+02 0.000E+00 0.426E-13 0.853E-13 -.323E+02 0.331E+02 -.502E+02 0.110E-02 0.456E-03 -.108E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.01862 9.48392 10.20072 -0.219483 -0.141066 0.164841
7.34616 11.63591 9.01044 0.060221 0.127796 0.065443
7.14092 12.70538 9.78908 0.391675 -0.062678 0.144227
4.64646 7.55189 11.46998 0.002403 0.019418 0.012407
8.33403 10.60901 9.46254 0.175701 -0.154579 0.248488
4.28604 11.56747 10.25783 0.065583 -0.071622 0.057175
6.67683 11.35948 8.18803 0.113589 0.185073 -0.128667
6.28326 13.36481 9.68681 0.138537 0.267715 -0.108863
7.82033 12.83229 10.65064 -0.323337 0.251505 -0.228620
4.81911 6.55738 11.89884 -0.014020 -0.041977 0.053451
4.33126 8.25767 12.24786 -0.163921 -0.057410 0.177010
3.85233 7.48338 10.71225 -0.097743 -0.061303 -0.059490
24.64495 9.98644 9.69134 -0.000329 0.000262 -0.001287
8.76006 9.97809 8.66857 -0.042221 0.094802 -0.175219
9.17448 11.09190 10.00225 -0.216793 -0.167530 -0.019239
3.23516 11.29067 10.07925 -0.000642 -0.034210 0.092920
4.33063 12.50376 10.83639 -0.066591 -0.086293 0.062308
4.77794 11.74779 9.28842 -0.252793 -0.000539 -0.002291
5.87434 7.99518 10.89536 -0.023940 0.063646 0.006715
7.64662 9.73394 10.39455 0.379012 0.015439 -0.075466
4.96695 10.53463 10.98984 0.095093 -0.146448 -0.285841
-----------------------------------------------------------------------------------
total drift: 0.001063 -0.002858 0.011159
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.8005003581 eV
energy without entropy= -111.8062982635 energy(sigma->0) = -111.80243299
d Force = 0.6968251E-02[-0.120E-02, 0.151E-01] d Energy = 0.6945009E-02 0.232E-04
d Force = 0.5484483E+01[ 0.548E+01, 0.549E+01] d Ewald = 0.5484488E+01-0.414E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1626096E-01 (-0.1122083E+00)
number of electron 53.9999977 magnetization 2.0000000
augmentation part 2.4349197 magnetization 0.0447497
free energy = -0.111816754018E+03 energy without entropy= -0.111822551924E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1856941E-02 (-0.2005431E-02)
number of electron 53.9999977 magnetization 2.0000000
augmentation part 2.4338132 magnetization 0.0449040
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9988
0.9988
free energy = -0.111818610960E+03 energy without entropy= -0.111824408865E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 3) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.5439065E-04 (-0.7041914E-04)
number of electron 53.9999977 magnetization 2.0000000
augmentation part 2.4340747 magnetization 0.0448588
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3783
0.8982 1.8584
free energy = -0.111818665350E+03 energy without entropy= -0.111824463256E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.1554771E-03 (-0.4271961E-04)
number of electron 53.9999977 magnetization 2.0000000
augmentation part 2.4343438 magnetization 0.0448374
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2719
2.1988 0.9708 0.6461
free energy = -0.111818509873E+03 energy without entropy= -0.111824307778E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.3267833E-03 (-0.8383214E-05)
number of electron 53.9999977 magnetization 2.0000000
augmentation part 2.4342585 magnetization 0.0448393
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2388
2.2754 1.0292 1.0292 0.6215
free energy = -0.111818836656E+03 energy without entropy= -0.111824634562E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 6) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1903937E-04 (-0.1285807E-05)
number of electron 53.9999977 magnetization 2.0000000
augmentation part 2.4341358 magnetization 0.0448482
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2496
2.3676 1.2363 1.2363 0.7768 0.6312
free energy = -0.111818855696E+03 energy without entropy= -0.111824653601E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 7) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3151299E-04 (-0.4191458E-06)
number of electron 53.9999977 magnetization 2.0000000
augmentation part 2.4341409 magnetization 0.0448482
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2326
2.4010 1.3316 1.3316 0.8809 0.8364 0.6140
free energy = -0.111818887209E+03 energy without entropy= -0.111824685114E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 8) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1841886E-04 (-0.1248658E-06)
number of electron 53.9999977 magnetization 2.0000000
augmentation part 2.4341530 magnetization 0.0448488
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2403
2.4685 1.4666 1.3063 1.0708 1.0708 0.6848 0.6145
free energy = -0.111818905628E+03 energy without entropy= -0.111824703533E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 9) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1931960E-04 (-0.4567295E-07)
number of electron 53.9999977 magnetization 2.0000001
augmentation part 2.4341550 magnetization 0.0448499
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2717
2.5026 1.6746 1.6746 1.0267 1.0267 0.9877 0.6671 0.6139
free energy = -0.111818924947E+03 energy without entropy= -0.111824722853E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 10) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1285910E-04 (-0.2319599E-07)
number of electron 53.9999977 magnetization 2.0000001
augmentation part 2.4341581 magnetization 0.0448497
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2876
2.5239 1.8230 1.8230 1.0761 1.0761 1.1618 0.8233 0.6130 0.6684
free energy = -0.111818937806E+03 energy without entropy= -0.111824735712E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 11) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1116440E-04 (-0.1264045E-07)
number of electron 53.9999977 magnetization 2.0000001
augmentation part 2.4341580 magnetization 0.0448498
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3008
2.6188 2.0881 1.5884 1.5884 1.0829 1.0829 0.9376 0.7466 0.6153 0.6594
free energy = -0.111818948971E+03 energy without entropy= -0.111824746876E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 12) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.6843225E-05 (-0.7812089E-08)
number of electron 53.9999977 magnetization 2.0000001
augmentation part 2.4341580 magnetization 0.0448498
free energy = -0.111818955814E+03 energy without entropy= -0.111824753719E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9812 2 -59.0737 3 -58.8844 4 -59.4562 5 -59.9422
6 -59.7086 7 -42.4355 8 -42.3474 9 -42.1629 10 -41.8175
11 -41.7358 12 -41.8231 13 -17.5123 14 -41.9959 15 -42.0322
16 -41.9458 17 -41.9977 18 -42.0772 19 -80.3872 20 -80.4438
21 -80.4990
E-fermi : -4.2372 XC(G=0): -0.2551 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5666 1.00000
2 -24.9839 1.00000
3 -24.8844 1.00000
4 -19.6895 1.00000
5 -17.0392 1.00000
6 -16.8348 1.00000
7 -16.4863 1.00000
8 -14.3504 1.00000
9 -12.8539 1.00000
10 -12.2504 1.00000
11 -11.8696 1.00000
12 -11.3985 1.00000
13 -11.1019 1.00000
14 -10.9807 1.00000
15 -10.8715 1.00000
16 -10.5157 1.00000
17 -10.3332 1.00000
18 -9.8198 1.00000
19 -9.3792 1.00000
20 -8.3970 1.00000
21 -7.7778 1.00000
22 -7.5365 1.00000
23 -7.4969 1.00000
24 -7.2864 1.00000
25 -6.7916 1.00000
26 -6.7599 1.00000
27 -6.4600 1.00000
28 -4.4056 1.00000
29 -1.6118 -0.00000
30 -0.5209 -0.00000
31 -0.2684 -0.00000
32 -0.1638 -0.00000
33 -0.0905 -0.00000
34 0.0334 -0.00000
35 0.1857 -0.00000
36 0.2486 -0.00000
37 0.2650 -0.00000
38 0.3037 -0.00000
39 0.3216 -0.00000
40 0.3566 -0.00000
41 0.3877 -0.00000
42 0.4012 -0.00000
43 0.4184 -0.00000
44 0.4906 -0.00000
45 0.5081 -0.00000
46 0.5415 -0.00000
47 0.5578 -0.00000
48 0.5773 -0.00000
49 0.6369 -0.00000
50 0.6521 -0.00000
51 0.6806 -0.00000
52 0.7121 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4552 1.00000
2 -24.8685 1.00000
3 -24.7801 1.00000
4 -19.6664 1.00000
5 -17.0056 1.00000
6 -16.8088 1.00000
7 -16.4580 1.00000
8 -14.2886 1.00000
9 -12.7626 1.00000
10 -12.2202 1.00000
11 -11.8113 1.00000
12 -11.3390 1.00000
13 -11.0137 1.00000
14 -10.9392 1.00000
15 -10.8411 1.00000
16 -10.4867 1.00000
17 -10.3072 1.00000
18 -9.7932 1.00000
19 -9.3280 1.00000
20 -8.1520 1.00000
21 -7.6707 1.00000
22 -7.3662 1.00000
23 -7.2035 1.00000
24 -6.6931 1.00000
25 -6.6620 1.00000
26 -6.4043 1.00000
27 -2.8075 -0.00000
28 -1.4456 -0.00000
29 -0.4555 -0.00000
30 -0.2095 -0.00000
31 -0.1304 -0.00000
32 0.0132 -0.00000
33 0.1261 -0.00000
34 0.2201 -0.00000
35 0.2971 -0.00000
36 0.3174 -0.00000
37 0.3829 -0.00000
38 0.4219 -0.00000
39 0.4520 -0.00000
40 0.4785 -0.00000
41 0.4843 -0.00000
42 0.5226 -0.00000
43 0.5262 -0.00000
44 0.5667 -0.00000
45 0.5751 -0.00000
46 0.6333 -0.00000
47 0.6500 -0.00000
48 0.6871 -0.00000
49 0.7302 -0.00000
50 0.7368 -0.00000
51 0.7580 -0.00000
52 0.7811 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.683 27.468 0.003 -0.003 0.001 0.005 -0.005 0.001
27.468 38.339 0.004 -0.004 0.001 0.007 -0.007 0.002
0.003 0.004 4.365 -0.001 0.000 8.144 -0.001 0.000
-0.003 -0.004 -0.001 4.370 0.001 -0.001 8.152 0.003
0.001 0.001 0.000 0.001 4.365 0.000 0.003 8.143
0.005 0.007 8.144 -0.001 0.000 15.203 -0.003 0.001
-0.005 -0.007 -0.001 8.152 0.003 -0.003 15.219 0.005
0.001 0.002 0.000 0.003 8.143 0.001 0.005 15.201
pseudopotential strength for first ion, spin component: 2
19.614 27.373 0.002 0.020 0.006 0.004 0.038 0.012
27.373 38.206 0.003 0.028 0.009 0.006 0.053 0.017
0.002 0.003 4.341 -0.000 -0.000 8.099 -0.001 -0.001
0.020 0.028 -0.000 4.330 -0.003 -0.001 8.080 -0.005
0.006 0.009 -0.000 -0.003 4.341 -0.001 -0.005 8.099
0.004 0.006 8.099 -0.001 -0.001 15.120 -0.001 -0.001
0.038 0.053 -0.001 8.080 -0.005 -0.001 15.085 -0.010
0.012 0.017 -0.001 -0.005 8.099 -0.001 -0.010 15.120
total augmentation occupancy for first ion, spin component: 1
9.964 -5.180 -0.494 2.747 0.848 0.196 -0.983 -0.308
-5.180 3.024 0.317 -1.850 -0.572 -0.117 0.579 0.184
-0.494 0.317 5.226 -0.313 -0.247 -1.689 0.114 0.107
2.747 -1.850 -0.313 2.866 -0.577 0.112 -0.730 0.231
0.848 -0.572 -0.247 -0.577 5.483 0.106 0.231 -1.776
0.196 -0.117 -1.689 0.112 0.106 0.571 -0.044 -0.042
-0.983 0.579 0.114 -0.730 0.231 -0.044 0.222 -0.083
-0.308 0.184 0.107 0.231 -1.776 -0.042 -0.083 0.603
total augmentation occupancy for first ion, spin component: 2
0.601 -0.402 0.004 0.036 0.015 -0.002 0.024 0.004
-0.402 0.367 0.005 -0.307 -0.085 0.001 0.014 0.005
0.004 0.005 0.108 -0.021 -0.005 -0.044 0.002 0.002
0.036 -0.307 -0.021 0.645 0.142 0.002 -0.062 -0.005
0.015 -0.085 -0.005 0.142 0.153 0.002 -0.004 -0.052
-0.002 0.001 -0.044 0.002 0.002 0.017 -0.000 -0.001
0.024 0.014 0.002 -0.062 -0.004 -0.000 0.009 -0.002
0.004 0.005 0.002 -0.005 -0.052 -0.001 -0.002 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1172.89966 2586.55369 753.04027 153.53450 -625.73866 -528.34175
Hartree 1720.01653 3088.04600 1614.28953 172.63935 -512.44479 -438.62617
E(xc) -214.60796 -214.55800 -215.30259 -0.24784 -0.10065 0.00990
Local -3451.09900 -6238.30427 -2944.87620 -328.35016 1128.79255 963.32966
n-local -87.52853 -89.18077 -93.33637 1.03439 -4.72106 -2.84413
augment 13.67912 14.30251 14.91822 -0.18720 1.38817 0.70583
Kinetic 843.62982 850.49522 867.50132 2.39576 11.96295 5.05771
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.0662147 -1.7014682 -2.8216816 0.8187934 -0.8614944 -0.7089500
in kB -0.2758702 -0.2271711 -0.3767362 0.1093210 -0.1150222 -0.0946553
external PRESSURE = -0.2932592 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.390E+02 0.518E+02 0.115E+03 -.395E+02 -.530E+02 -.116E+03 0.342E+00 0.103E+01 0.104E+01 -.534E-03 0.844E-05 0.108E-03
-.436E+02 -.780E+02 0.179E+03 0.439E+02 0.783E+02 -.180E+03 -.240E+00 -.252E+00 0.110E+01 -.419E-03 0.105E-03 0.930E-04
-.329E+02 -.223E+03 -.262E+02 0.328E+02 0.224E+03 0.268E+02 0.295E+00 -.708E+00 -.470E+00 -.452E-03 0.172E-03 0.115E-03
0.153E+03 0.145E+03 -.888E+02 -.159E+03 -.147E+03 0.920E+02 0.565E+01 0.216E+01 -.317E+01 -.454E-03 -.466E-04 0.661E-04
-.216E+03 -.137E+02 0.964E+02 0.220E+03 0.168E+02 -.100E+03 -.394E+01 -.335E+01 0.393E+01 -.289E-03 0.673E-04 -.415E-04
0.175E+03 -.142E+03 0.479E+02 -.179E+03 0.147E+03 -.510E+02 0.330E+01 -.484E+01 0.321E+01 -.314E-03 0.323E-06 0.260E-03
0.282E+02 -.441E+00 0.808E+02 -.316E+02 -.822E+00 -.852E+02 0.348E+01 0.144E+01 0.425E+01 -.972E-04 0.279E-04 0.106E-04
0.353E+02 -.712E+02 0.821E+01 -.397E+02 0.749E+02 -.886E+01 0.455E+01 -.349E+01 0.518E+00 -.104E-03 0.579E-04 0.381E-04
-.452E+02 -.445E+02 -.531E+02 0.483E+02 0.454E+02 0.574E+02 -.338E+01 -.614E+00 -.440E+01 -.798E-04 0.811E-04 0.520E-04
0.713E+01 0.770E+02 -.363E+02 -.624E+01 -.823E+02 0.386E+02 -.893E+00 0.519E+01 -.224E+01 -.961E-04 -.317E-04 0.116E-04
0.423E+02 -.119E+02 -.667E+02 -.441E+02 0.156E+02 0.709E+02 0.164E+01 -.370E+01 -.405E+01 -.120E-03 0.551E-05 0.203E-04
0.690E+02 0.303E+02 0.346E+02 -.732E+02 -.307E+02 -.385E+02 0.407E+01 0.380E+00 0.384E+01 -.973E-04 -.120E-04 0.211E-04
0.424E+01 0.314E-01 0.270E+00 -.425E+01 -.318E-01 -.270E+00 0.118E-02 0.503E-03 -.294E-03 0.115E-04 -.590E-05 0.554E-05
-.563E+02 0.373E+02 0.639E+02 0.584E+02 -.404E+02 -.680E+02 -.222E+01 0.326E+01 0.402E+01 -.343E-04 -.117E-04 -.197E-04
-.857E+02 -.286E+02 -.237E+02 0.899E+02 0.309E+02 0.264E+02 -.429E+01 -.238E+01 -.268E+01 -.134E-04 0.331E-04 0.474E-05
0.866E+02 -.269E+01 0.162E+02 -.919E+02 0.127E+01 -.170E+02 0.534E+01 0.141E+01 0.890E+00 -.763E-04 -.618E-05 0.545E-04
0.265E+02 -.743E+02 -.342E+02 -.264E+02 0.789E+02 0.372E+02 -.211E+00 -.476E+01 -.294E+01 -.789E-04 0.197E-04 0.606E-04
0.145E+02 -.317E+02 0.671E+02 -.123E+02 0.327E+02 -.720E+02 -.244E+01 -.975E+00 0.493E+01 -.961E-04 0.192E-04 0.395E-04
-.975E+02 0.233E+03 -.108E+02 0.129E+03 -.251E+03 0.947E+01 -.313E+02 0.180E+02 0.132E+01 -.662E-03 -.154E-03 -.305E-04
-.203E+03 0.141E+03 -.128E+03 0.217E+03 -.159E+03 0.154E+03 -.135E+02 0.172E+02 -.265E+02 -.622E-03 -.772E-04 -.128E-03
0.131E+03 -.263E+02 -.191E+03 -.133E+03 0.185E+02 0.224E+03 0.145E+01 0.772E+01 -.333E+02 -.859E-03 0.216E-03 0.348E-03
-----------------------------------------------------------------------------------------------
0.323E+02 -.327E+02 0.508E+02 0.000E+00 -.320E-13 0.171E-12 -.323E+02 0.327E+02 -.508E+02 -.549E-02 0.468E-03 0.109E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.01852 9.47861 10.19926 -0.154470 -0.124987 0.157219
7.35272 11.64160 9.00755 0.076037 0.038012 0.096593
7.14763 12.70856 9.78583 0.181102 0.113376 0.136708
4.64287 7.54913 11.47200 0.005876 0.031995 -0.000013
8.33503 10.61092 9.46306 0.151968 -0.272906 0.143423
4.28752 11.56573 10.25764 0.005060 -0.085007 0.080004
6.68207 11.36611 8.18774 0.096776 0.176403 -0.173005
6.29034 13.37332 9.68246 0.200130 0.195314 -0.126158
7.81322 12.83867 10.65254 -0.208837 0.231726 -0.154637
4.81430 6.55533 11.90096 0.001783 -0.069098 0.057200
4.32675 8.25236 12.25167 -0.165867 -0.041707 0.166403
3.84947 7.47900 10.71334 -0.091645 -0.048835 -0.054307
24.64496 9.98648 9.69127 -0.000593 0.000263 -0.001287
8.75916 9.97959 8.66389 -0.077140 0.131385 -0.087857
9.17591 11.08836 10.00116 -0.161941 -0.131616 0.020591
3.23526 11.28431 10.08547 0.039231 -0.009889 0.090903
4.33017 12.50246 10.83804 -0.053538 -0.125265 0.042609
4.77104 11.74979 9.28402 -0.233160 -0.017546 0.027352
5.87156 7.99349 10.89920 -0.025863 0.032904 0.014353
7.64619 9.73578 10.39710 0.367142 0.040398 -0.135286
4.97182 10.53138 10.98680 0.047948 -0.064922 -0.300806
-----------------------------------------------------------------------------------
total drift: 0.006505 -0.003053 0.010368
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.8189558139 eV
energy without entropy= -111.8247537193 energy(sigma->0) = -111.82088845
d Force = 0.1849429E-01[ 0.163E-01, 0.207E-01] d Energy = 0.1845546E-01 0.388E-04
d Force = 0.3903953E+01[ 0.392E+01, 0.389E+01] d Ewald = 0.3903929E+01 0.237E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.018455 1 .order -0.018494 -0.020702 -0.016287
(g-gl).g = 0.691E-01 g.g = 0.661E-01 gl.gl = 0.787E-01
g(Force) = 0.661E-01 g(Stress)= 0.000E+00 ortho =-0.328E-02
gamma = 0.87800
trial = 0.32751
opt step = 1.31003 (harmonic = 1.53564) maximal distance =0.03405985
next E = -111.849035 (d E = -0.04853)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1468098E-01 (-0.1008420E+01)
number of electron 53.9999995 magnetization 2.0000001
augmentation part 2.4357458 magnetization 0.0446233
free energy = -0.111833629946E+03 energy without entropy= -0.111839427852E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 2) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1367690E-01 (-0.1818222E-01)
number of electron 53.9999995 magnetization 2.0000001
augmentation part 2.4338649 magnetization 0.0448704
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9857
0.9857
free energy = -0.111847306846E+03 energy without entropy= -0.111853104751E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 3) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) : 0.7977060E-03 (-0.5757721E-03)
number of electron 53.9999995 magnetization 2.0000001
augmentation part 2.4339530 magnetization 0.0448851
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3608
0.9231 1.7984
free energy = -0.111846509140E+03 energy without entropy= -0.111852307045E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 4) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) : 0.3849744E-03 (-0.3904506E-03)
number of electron 53.9999995 magnetization 2.0000001
augmentation part 2.4344717 magnetization 0.0449634
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2729
2.1945 0.9862 0.6380
free energy = -0.111846124166E+03 energy without entropy= -0.111851922071E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 5) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1456207E-02 (-0.7556908E-04)
number of electron 53.9999995 magnetization 2.0000001
augmentation part 2.4343398 magnetization 0.0449519
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2307
2.2721 1.0165 1.0165 0.6177
free energy = -0.111847580373E+03 energy without entropy= -0.111853378278E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 6) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1169844E-03 (-0.1271070E-04)
number of electron 53.9999995 magnetization 2.0000001
augmentation part 2.4339876 magnetization 0.0449673
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2419
2.3551 1.2187 1.2187 0.7886 0.6282
free energy = -0.111847697357E+03 energy without entropy= -0.111853495262E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 7) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1432656E-03 (-0.2334643E-05)
number of electron 53.9999995 magnetization 2.0000001
augmentation part 2.4340580 magnetization 0.0449579
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2412
2.3985 1.4371 1.0718 1.0718 0.8551 0.6132
free energy = -0.111847840623E+03 energy without entropy= -0.111853638528E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 8) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.8530748E-04 (-0.6945379E-06)
number of electron 53.9999995 magnetization 2.0000001
augmentation part 2.4341061 magnetization 0.0449584
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2398
2.4974 1.7233 1.0267 1.0267 1.0881 0.7011 0.6155
free energy = -0.111847925930E+03 energy without entropy= -0.111853723836E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 9) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.8210809E-04 (-0.2197548E-06)
number of electron 53.9999995 magnetization 2.0000001
augmentation part 2.4341005 magnetization 0.0449625
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2487
2.5396 1.5702 1.5702 1.0235 1.0235 0.9771 0.6151 0.6705
free energy = -0.111848008038E+03 energy without entropy= -0.111853805944E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 10) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.6022039E-04 (-0.1227275E-06)
number of electron 53.9999995 magnetization 2.0000001
augmentation part 2.4340974 magnetization 0.0449637
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2626
2.5575 1.7742 1.7742 1.1511 0.9947 0.9947 0.8362 0.6135 0.6672
free energy = -0.111848068259E+03 energy without entropy= -0.111853866164E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 11) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4903769E-04 (-0.7425040E-07)
number of electron 53.9999995 magnetization 2.0000001
augmentation part 2.4340979 magnetization 0.0449637
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2751
2.6245 2.0857 1.4672 1.4672 1.0499 1.0499 0.9432 0.7909 0.6162 0.6562
free energy = -0.111848117296E+03 energy without entropy= -0.111853915202E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 12) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.4193888E-04 (-0.6387127E-07)
number of electron 53.9999995 magnetization 2.0000001
augmentation part 2.4340966 magnetization 0.0449639
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3406
2.8662 2.2227 1.8391 1.8391 0.9966 0.9966 1.0499 0.9561 0.7151 0.6167
0.6488
free energy = -0.111848159235E+03 energy without entropy= -0.111853957141E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 13) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.4326438E-04 (-0.8022292E-07)
number of electron 53.9999995 magnetization 2.0000001
augmentation part 2.4340929 magnetization 0.0449638
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3730
3.5493 2.4864 1.8801 1.2581 1.2581 1.0793 1.0793 0.9686 0.9686 0.6910
0.6169 0.6406
free energy = -0.111848202500E+03 energy without entropy= -0.111854000405E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 14) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1894515E-04 (-0.4223073E-07)
number of electron 53.9999995 magnetization 2.0000001
augmentation part 2.4340911 magnetization 0.0449637
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4775
4.7006 2.5509 1.8094 1.6015 1.6015 1.0153 1.0153 1.1859 1.0254 0.7815
0.6757 0.6191 0.6254
free energy = -0.111848221445E+03 energy without entropy= -0.111854019350E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 15) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1239155E-04 (-0.3004168E-07)
number of electron 53.9999995 magnetization 2.0000001
augmentation part 2.4340931 magnetization 0.0449637
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4804
5.3188 2.5451 1.8733 1.8733 1.0814 1.0814 1.1456 1.1456 0.9748 0.9748
0.7935 0.6750 0.6214 0.6214
free energy = -0.111848233836E+03 energy without entropy= -0.111854031742E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 16) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.5325784E-05 (-0.1105183E-07)
number of electron 53.9999995 magnetization 2.0000001
augmentation part 2.4340931 magnetization 0.0449637
free energy = -0.111848239162E+03 energy without entropy= -0.111854037067E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9711 2 -59.0456 3 -58.8637 4 -59.4718 5 -59.9269
6 -59.7388 7 -42.4492 8 -42.2283 9 -42.2344 10 -41.8454
11 -41.7508 12 -41.8355 13 -17.9178 14 -41.8901 15 -42.0877
16 -41.9065 17 -41.9817 18 -42.0744 19 -80.3992 20 -80.4125
21 -80.5071
E-fermi : -4.2635 XC(G=0): -0.2629 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5425 1.00000
2 -24.9268 1.00000
3 -24.8754 1.00000
4 -19.7044 1.00000
5 -17.0504 1.00000
6 -16.8235 1.00000
7 -16.5024 1.00000
8 -14.3383 1.00000
9 -12.8648 1.00000
10 -12.1786 1.00000
11 -11.8508 1.00000
12 -11.4119 1.00000
13 -11.1057 1.00000
14 -10.9754 1.00000
15 -10.8430 1.00000
16 -10.5299 1.00000
17 -10.3364 1.00000
18 -9.7942 1.00000
19 -9.3356 1.00000
20 -8.4044 1.00000
21 -7.7758 1.00000
22 -7.5375 1.00000
23 -7.4984 1.00000
24 -7.2849 1.00000
25 -6.8157 1.00000
26 -6.7728 1.00000
27 -6.4407 1.00000
28 -4.4319 1.00000
29 -1.5893 -0.00000
30 -0.5309 -0.00000
31 -0.2797 -0.00000
32 -0.1530 -0.00000
33 -0.0917 -0.00000
34 0.0300 -0.00000
35 0.1808 -0.00000
36 0.2450 -0.00000
37 0.2553 -0.00000
38 0.2955 -0.00000
39 0.3158 -0.00000
40 0.3540 -0.00000
41 0.3818 -0.00000
42 0.3949 -0.00000
43 0.4126 -0.00000
44 0.4896 -0.00000
45 0.5071 -0.00000
46 0.5274 -0.00000
47 0.5487 -0.00000
48 0.5795 -0.00000
49 0.6152 -0.00000
50 0.6430 -0.00000
51 0.6737 -0.00000
52 0.7000 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4312 1.00000
2 -24.8093 1.00000
3 -24.7706 1.00000
4 -19.6828 1.00000
5 -17.0177 1.00000
6 -16.7982 1.00000
7 -16.4750 1.00000
8 -14.2811 1.00000
9 -12.7723 1.00000
10 -12.1475 1.00000
11 -11.7952 1.00000
12 -11.3517 1.00000
13 -11.0212 1.00000
14 -10.9347 1.00000
15 -10.8131 1.00000
16 -10.5006 1.00000
17 -10.3111 1.00000
18 -9.7627 1.00000
19 -9.2847 1.00000
20 -8.1548 1.00000
21 -7.6703 1.00000
22 -7.3668 1.00000
23 -7.2040 1.00000
24 -6.7158 1.00000
25 -6.6817 1.00000
26 -6.3858 1.00000
27 -2.8200 -0.00000
28 -1.4395 -0.00000
29 -0.4727 -0.00000
30 -0.2171 -0.00000
31 -0.1218 -0.00000
32 0.0183 -0.00000
33 0.1199 -0.00000
34 0.2126 -0.00000
35 0.2893 -0.00000
36 0.3072 -0.00000
37 0.3767 -0.00000
38 0.4186 -0.00000
39 0.4418 -0.00000
40 0.4782 -0.00000
41 0.4790 -0.00000
42 0.5192 -0.00000
43 0.5217 -0.00000
44 0.5598 -0.00000
45 0.5760 -0.00000
46 0.6188 -0.00000
47 0.6511 -0.00000
48 0.6679 -0.00000
49 0.7233 -0.00000
50 0.7260 -0.00000
51 0.7513 -0.00000
52 0.7763 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.682 27.467 0.002 -0.004 0.000 0.004 -0.006 0.001
27.467 38.337 0.003 -0.005 0.001 0.005 -0.008 0.001
0.002 0.003 4.365 -0.001 0.000 8.144 -0.001 0.000
-0.004 -0.005 -0.001 4.370 0.001 -0.001 8.153 0.002
0.000 0.001 0.000 0.001 4.364 0.000 0.002 8.143
0.004 0.005 8.144 -0.001 0.000 15.203 -0.002 0.000
-0.006 -0.008 -0.001 8.153 0.002 -0.002 15.219 0.004
0.001 0.001 0.000 0.002 8.143 0.000 0.004 15.201
pseudopotential strength for first ion, spin component: 2
19.613 27.372 0.002 0.020 0.006 0.003 0.037 0.012
27.372 38.205 0.003 0.028 0.009 0.005 0.052 0.016
0.002 0.003 4.341 -0.000 -0.000 8.099 -0.001 -0.001
0.020 0.028 -0.000 4.330 -0.003 -0.001 8.080 -0.005
0.006 0.009 -0.000 -0.003 4.341 -0.001 -0.005 8.099
0.003 0.005 8.099 -0.001 -0.001 15.121 -0.002 -0.002
0.037 0.052 -0.001 8.080 -0.005 -0.002 15.084 -0.010
0.012 0.016 -0.001 -0.005 8.099 -0.002 -0.010 15.120
total augmentation occupancy for first ion, spin component: 1
10.015 -5.208 -0.415 2.834 0.741 0.166 -1.018 -0.267
-5.208 3.037 0.269 -1.904 -0.505 -0.100 0.600 0.160
-0.415 0.269 5.282 -0.306 -0.245 -1.711 0.113 0.106
2.834 -1.904 -0.306 2.916 -0.589 0.111 -0.748 0.234
0.741 -0.505 -0.245 -0.589 5.444 0.106 0.235 -1.762
0.166 -0.100 -1.711 0.111 0.106 0.578 -0.043 -0.042
-1.018 0.600 0.113 -0.748 0.235 -0.043 0.229 -0.085
-0.267 0.160 0.106 0.234 -1.762 -0.042 -0.085 0.597
total augmentation occupancy for first ion, spin component: 2
0.600 -0.400 0.006 0.035 0.012 -0.002 0.023 0.005
-0.400 0.363 -0.000 -0.308 -0.081 0.001 0.015 0.005
0.006 -0.000 0.108 -0.013 -0.003 -0.044 0.002 0.002
0.035 -0.308 -0.013 0.655 0.139 0.001 -0.063 -0.005
0.012 -0.081 -0.003 0.139 0.151 0.002 -0.004 -0.051
-0.002 0.001 -0.044 0.001 0.002 0.017 -0.001 -0.001
0.023 0.015 0.002 -0.063 -0.004 -0.001 0.009 -0.002
0.005 0.005 0.002 -0.005 -0.051 -0.001 -0.002 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1160.25959 2584.74840 755.62968 161.40997 -627.20111 -525.09625
Hartree 1712.98075 3085.41165 1612.43624 178.64570 -515.52075 -437.12935
E(xc) -214.60867 -214.53427 -215.24939 -0.24744 -0.09793 0.01684
Local -3432.24906 -6233.83349 -2944.81309 -341.89888 1133.65480 958.95166
n-local -87.61531 -89.09253 -93.28624 1.07155 -4.69823 -2.92268
augment 13.70993 14.30158 14.89585 -0.21115 1.38046 0.69207
Kinetic 844.39002 850.26485 866.46367 1.82285 12.07515 5.21644
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.1885945 -1.7896687 -2.9791379 0.5925910 -0.4076067 -0.2712707
in kB -0.2922097 -0.2389472 -0.3977589 0.0791196 -0.0544215 -0.0362186
external PRESSURE = -0.3096386 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.367E+02 0.547E+02 0.119E+03 -.374E+02 -.556E+02 -.120E+03 0.674E+00 0.809E+00 0.768E+00 0.121E-03 -.472E-04 -.194E-04
-.453E+02 -.772E+02 0.179E+03 0.456E+02 0.772E+02 -.180E+03 -.253E+00 -.256E+00 0.122E+01 0.378E-04 -.742E-04 0.810E-04
-.325E+02 -.223E+03 -.255E+02 0.321E+02 0.224E+03 0.260E+02 0.107E-01 -.303E+00 -.458E+00 0.308E-04 -.331E-04 0.415E-04
0.153E+03 0.144E+03 -.878E+02 -.159E+03 -.146E+03 0.909E+02 0.568E+01 0.216E+01 -.313E+01 -.516E-04 -.546E-04 0.306E-04
-.214E+03 -.113E+02 0.951E+02 0.218E+03 0.141E+02 -.989E+02 -.396E+01 -.346E+01 0.368E+01 -.879E-04 -.456E-04 0.866E-04
0.174E+03 -.142E+03 0.472E+02 -.177E+03 0.146E+03 -.502E+02 0.325E+01 -.487E+01 0.317E+01 -.552E-04 0.107E-03 -.552E-04
0.286E+02 -.545E+00 0.805E+02 -.321E+02 -.750E+00 -.850E+02 0.356E+01 0.145E+01 0.426E+01 0.521E-05 -.119E-04 0.199E-04
0.349E+02 -.709E+02 0.830E+01 -.389E+02 0.744E+02 -.898E+01 0.438E+01 -.346E+01 0.498E+00 -.503E-06 0.521E-05 0.758E-05
-.436E+02 -.448E+02 -.546E+02 0.470E+02 0.457E+02 0.593E+02 -.327E+01 -.712E+00 -.468E+01 -.864E-05 -.116E-04 -.452E-05
0.733E+01 0.770E+02 -.363E+02 -.640E+01 -.824E+02 0.386E+02 -.873E+00 0.522E+01 -.227E+01 -.240E-04 -.274E-04 0.134E-04
0.423E+02 -.119E+02 -.667E+02 -.442E+02 0.155E+02 0.710E+02 0.165E+01 -.365E+01 -.409E+01 -.278E-04 -.581E-05 0.292E-04
0.687E+02 0.304E+02 0.347E+02 -.729E+02 -.308E+02 -.386E+02 0.405E+01 0.412E+00 0.384E+01 -.368E-04 -.214E-04 -.636E-06
0.424E+01 0.289E-01 0.270E+00 -.424E+01 -.293E-01 -.270E+00 0.126E-02 0.486E-03 -.278E-03 0.740E-05 -.428E-05 0.285E-05
-.553E+02 0.370E+02 0.639E+02 0.572E+02 -.399E+02 -.677E+02 -.212E+01 0.314E+01 0.397E+01 -.410E-04 0.191E-04 0.377E-04
-.863E+02 -.279E+02 -.238E+02 0.907E+02 0.303E+02 0.267E+02 -.443E+01 -.237E+01 -.273E+01 -.571E-04 -.854E-05 -.818E-05
0.864E+02 -.214E+01 0.150E+02 -.915E+02 0.738E+00 -.157E+02 0.527E+01 0.146E+01 0.771E+00 -.412E-04 0.447E-05 0.348E-05
0.266E+02 -.737E+02 -.343E+02 -.264E+02 0.782E+02 0.372E+02 -.169E+00 -.470E+01 -.293E+01 -.148E-04 0.322E-04 0.137E-04
0.153E+02 -.319E+02 0.671E+02 -.132E+02 0.329E+02 -.720E+02 -.228E+01 -.103E+01 0.496E+01 0.517E-05 0.940E-05 -.531E-05
-.975E+02 0.232E+03 -.128E+02 0.129E+03 -.250E+03 0.121E+02 -.311E+02 0.178E+02 0.742E+00 -.335E-04 0.307E-04 0.274E-04
-.202E+03 0.139E+03 -.128E+03 0.216E+03 -.155E+03 0.155E+03 -.135E+02 0.164E+02 -.269E+02 -.647E-04 0.129E-03 -.400E-04
0.130E+03 -.284E+02 -.188E+03 -.132E+03 0.211E+02 0.221E+03 0.122E+01 0.745E+01 -.332E+02 0.140E-03 -.645E-04 -.149E-04
-----------------------------------------------------------------------------------------------
0.323E+02 -.315E+02 0.525E+02 -.284E-13 0.249E-13 0.142E-12 -.322E+02 0.315E+02 -.525E+02 -.198E-03 -.723E-04 0.247E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.01821 9.46269 10.19488 0.042728 -0.079699 0.140397
7.37240 11.65864 8.99886 0.124951 -0.246680 0.184014
7.16778 12.71811 9.77609 -0.419102 0.649626 0.120541
4.63211 7.54084 11.47807 0.009730 0.072239 -0.031858
8.33804 10.61665 9.46460 0.064931 -0.613491 -0.171351
4.29193 11.56051 10.25705 -0.173735 -0.131812 0.135934
6.69780 11.38602 8.18688 0.047419 0.151805 -0.308170
6.31155 13.39887 9.66940 0.376173 -0.016623 -0.180774
7.79188 12.85779 10.65824 0.116464 0.171791 0.064962
4.79986 6.54919 11.90732 0.049999 -0.151717 0.068404
4.31324 8.23643 12.26312 -0.170311 0.003566 0.133950
3.84088 7.46587 10.71659 -0.072105 -0.011788 -0.038597
24.64496 9.98661 9.69105 -0.000633 -0.000202 -0.001585
8.75646 9.98408 8.64985 -0.174614 0.234844 0.168369
9.18022 11.07774 9.99790 0.009016 -0.024943 0.141569
3.23553 11.26520 10.10413 0.166002 0.065024 0.082957
4.32879 12.49859 10.84297 -0.012849 -0.241392 -0.016872
4.75034 11.75578 9.27082 -0.180822 -0.071747 0.126950
5.86323 7.98842 10.91075 -0.031929 -0.054477 0.038447
7.64491 9.74133 10.40474 0.330990 0.108473 -0.314506
4.98641 10.52162 10.97766 -0.102301 0.187203 -0.342779
-----------------------------------------------------------------------------------
total drift: 0.007231 0.006288 0.015900
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.8482391621 eV
energy without entropy= -111.8540370674 energy(sigma->0) = -111.85017180
d Force = 0.2936467E-01[ 0.987E-02, 0.489E-01] d Energy = 0.2928335E-01 0.813E-04
d Force = 0.1185641E+02[ 0.120E+02, 0.117E+02] d Ewald = 0.1185584E+02 0.577E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1810756E-01 (-0.1045629E+00)
number of electron 53.9999992 magnetization 2.0000001
augmentation part 2.4363117 magnetization 0.0449329
free energy = -0.111866341394E+03 energy without entropy= -0.111872139299E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 2) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1740340E-02 (-0.2037134E-02)
number of electron 53.9999992 magnetization 2.0000001
augmentation part 2.4357621 magnetization 0.0450185
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9965
0.9965
free energy = -0.111868081734E+03 energy without entropy= -0.111873879639E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.9659562E-04 (-0.9135225E-04)
number of electron 53.9999992 magnetization 2.0000000
augmentation part 2.4356439 magnetization 0.0450163
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3591
0.9746 1.7436
free energy = -0.111868178329E+03 energy without entropy= -0.111873976235E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 4) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) : 0.1714180E-03 (-0.3743337E-04)
number of electron 53.9999992 magnetization 2.0000000
augmentation part 2.4360761 magnetization 0.0449606
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3018
2.1607 1.0395 0.7051
free energy = -0.111868006911E+03 energy without entropy= -0.111873804817E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 5) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.2712289E-03 (-0.8505660E-05)
number of electron 53.9999992 magnetization 2.0000000
augmentation part 2.4360408 magnetization 0.0449750
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2425
2.2945 1.0195 1.0195 0.6366
free energy = -0.111868278140E+03 energy without entropy= -0.111874076046E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 6) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.6338862E-04 (-0.1256358E-05)
number of electron 53.9999992 magnetization 2.0000000
augmentation part 2.4358941 magnetization 0.0449677
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2734
2.3878 1.2820 1.2820 0.7818 0.6333
free energy = -0.111868341529E+03 energy without entropy= -0.111874139434E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 7) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) : 0.1078505E-05 (-0.5543624E-06)
number of electron 53.9999992 magnetization 2.0000000
augmentation part 2.4358941 magnetization 0.0449677
free energy = -0.111868340450E+03 energy without entropy= -0.111874138356E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9833 2 -59.0401 3 -58.8506 4 -59.4879 5 -59.9178
6 -59.7364 7 -42.4148 8 -42.2761 9 -42.2266 10 -41.8372
11 -41.7516 12 -41.8386 13 -16.3549 14 -41.9257 15 -42.0648
16 -41.9171 17 -41.9817 18 -42.0582 19 -80.4193 20 -80.4158
21 -80.5160
E-fermi : -4.2654 XC(G=0): -0.2597 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5606 1.00000
2 -24.9478 1.00000
3 -24.8999 1.00000
4 -19.6620 1.00000
5 -17.0614 1.00000
6 -16.8257 1.00000
7 -16.5110 1.00000
8 -14.3329 1.00000
9 -12.8785 1.00000
10 -12.1696 1.00000
11 -11.8707 1.00000
12 -11.4266 1.00000
13 -11.1068 1.00000
14 -10.9754 1.00000
15 -10.8555 1.00000
16 -10.5445 1.00000
17 -10.3461 1.00000
18 -9.7970 1.00000
19 -9.3331 1.00000
20 -8.3926 1.00000
21 -7.7646 1.00000
22 -7.5378 1.00000
23 -7.4930 1.00000
24 -7.2903 1.00000
25 -6.8313 1.00000
26 -6.7562 1.00000
27 -6.4362 1.00000
28 -4.4337 1.00000
29 -1.5996 -0.00000
30 -0.5312 -0.00000
31 -0.2775 -0.00000
32 -0.1431 -0.00000
33 -0.0854 -0.00000
34 0.0269 -0.00000
35 0.1842 -0.00000
36 0.2383 -0.00000
37 0.2600 -0.00000
38 0.3075 -0.00000
39 0.3113 -0.00000
40 0.3457 -0.00000
41 0.3877 -0.00000
42 0.3954 -0.00000
43 0.4210 -0.00000
44 0.4928 -0.00000
45 0.5042 -0.00000
46 0.5382 -0.00000
47 0.5533 -0.00000
48 0.5646 -0.00000
49 0.6336 -0.00000
50 0.6462 -0.00000
51 0.6758 -0.00000
52 0.7037 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4494 1.00000
2 -24.8301 1.00000
3 -24.7950 1.00000
4 -19.6406 1.00000
5 -17.0284 1.00000
6 -16.8002 1.00000
7 -16.4833 1.00000
8 -14.2761 1.00000
9 -12.7866 1.00000
10 -12.1392 1.00000
11 -11.8150 1.00000
12 -11.3659 1.00000
13 -11.0176 1.00000
14 -10.9390 1.00000
15 -10.8252 1.00000
16 -10.5147 1.00000
17 -10.3210 1.00000
18 -9.7673 1.00000
19 -9.2807 1.00000
20 -8.1399 1.00000
21 -7.6625 1.00000
22 -7.3603 1.00000
23 -7.2093 1.00000
24 -6.7150 1.00000
25 -6.6838 1.00000
26 -6.3811 1.00000
27 -2.8220 -0.00000
28 -1.4510 -0.00000
29 -0.4529 -0.00000
30 -0.2181 -0.00000
31 -0.1111 -0.00000
32 0.0249 -0.00000
33 0.1142 -0.00000
34 0.2182 -0.00000
35 0.2876 -0.00000
36 0.3173 -0.00000
37 0.3778 -0.00000
38 0.4263 -0.00000
39 0.4590 -0.00000
40 0.4705 -0.00000
41 0.4773 -0.00000
42 0.5139 -0.00000
43 0.5170 -0.00000
44 0.5589 -0.00000
45 0.5737 -0.00000
46 0.6278 -0.00000
47 0.6420 -0.00000
48 0.6941 -0.00000
49 0.7204 -0.00000
50 0.7227 -0.00000
51 0.7429 -0.00000
52 0.7777 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.683 27.469 0.002 -0.003 0.000 0.003 -0.006 0.001
27.469 38.339 0.002 -0.005 0.001 0.005 -0.008 0.001
0.002 0.002 4.365 -0.001 0.000 8.144 -0.001 0.000
-0.003 -0.005 -0.001 4.370 0.001 -0.001 8.153 0.002
0.000 0.001 0.000 0.001 4.364 0.000 0.002 8.143
0.003 0.005 8.144 -0.001 0.000 15.204 -0.002 0.000
-0.006 -0.008 -0.001 8.153 0.002 -0.002 15.220 0.004
0.001 0.001 0.000 0.002 8.143 0.000 0.004 15.201
pseudopotential strength for first ion, spin component: 2
19.614 27.373 0.002 0.020 0.006 0.003 0.038 0.012
27.373 38.207 0.002 0.028 0.009 0.004 0.053 0.016
0.002 0.002 4.341 -0.001 -0.001 8.100 -0.001 -0.001
0.020 0.028 -0.001 4.330 -0.003 -0.001 8.080 -0.005
0.006 0.009 -0.001 -0.003 4.341 -0.001 -0.005 8.099
0.003 0.004 8.100 -0.001 -0.001 15.121 -0.002 -0.002
0.038 0.053 -0.001 8.080 -0.005 -0.002 15.085 -0.010
0.012 0.016 -0.001 -0.005 8.099 -0.002 -0.010 15.120
total augmentation occupancy for first ion, spin component: 1
10.005 -5.203 -0.402 2.843 0.687 0.161 -1.021 -0.246
-5.203 3.034 0.261 -1.911 -0.473 -0.097 0.602 0.148
-0.402 0.261 5.302 -0.312 -0.247 -1.718 0.115 0.107
2.843 -1.911 -0.312 2.917 -0.597 0.114 -0.749 0.237
0.687 -0.473 -0.247 -0.597 5.407 0.107 0.238 -1.748
0.161 -0.097 -1.718 0.114 0.107 0.581 -0.043 -0.043
-1.021 0.602 0.115 -0.749 0.238 -0.043 0.229 -0.086
-0.246 0.148 0.107 0.237 -1.748 -0.043 -0.086 0.592
total augmentation occupancy for first ion, spin component: 2
0.599 -0.400 0.006 0.036 0.011 -0.002 0.023 0.005
-0.400 0.364 -0.002 -0.309 -0.079 0.001 0.015 0.005
0.006 -0.002 0.108 -0.010 -0.003 -0.045 0.002 0.002
0.036 -0.309 -0.010 0.655 0.137 0.001 -0.063 -0.005
0.011 -0.079 -0.003 0.137 0.149 0.002 -0.004 -0.051
-0.002 0.001 -0.045 0.001 0.002 0.017 -0.001 -0.001
0.023 0.015 0.002 -0.063 -0.004 -0.001 0.009 -0.002
0.005 0.005 0.002 -0.005 -0.051 -0.001 -0.002 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1157.90241 2584.17967 754.98325 161.75599 -628.92426 -525.34409
Hartree 1711.47335 3084.39071 1611.22795 179.31948 -516.15105 -436.91497
E(xc) -214.62007 -214.54411 -215.25075 -0.24848 -0.10211 0.01761
Local -3428.34189 -6232.28163 -2942.89011 -343.00902 1135.77692 958.88514
n-local -87.76736 -89.13898 -93.38965 1.07347 -4.67198 -2.96390
augment 13.72507 14.31627 14.91228 -0.21283 1.37709 0.69556
Kinetic 844.55564 850.19343 866.44110 1.81766 12.08134 5.36653
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.1287046 -1.9404841 -3.0217986 0.4962732 -0.6140491 -0.2581232
in kB -0.2842135 -0.2590833 -0.4034548 0.0662598 -0.0819846 -0.0344633
external PRESSURE = -0.3155839 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.356E+02 0.554E+02 0.119E+03 -.363E+02 -.562E+02 -.120E+03 0.876E+00 0.810E+00 0.798E+00 -.384E-02 -.204E-02 0.303E-02
-.458E+02 -.777E+02 0.178E+03 0.462E+02 0.778E+02 -.179E+03 -.355E+00 -.149E+00 0.119E+01 -.122E-02 -.833E-04 -.624E-03
-.326E+02 -.222E+03 -.247E+02 0.323E+02 0.222E+03 0.251E+02 0.109E+00 -.425E+00 -.464E+00 -.221E-02 0.274E-02 0.716E-03
0.153E+03 0.143E+03 -.876E+02 -.159E+03 -.145E+03 0.907E+02 0.570E+01 0.213E+01 -.310E+01 -.631E-03 -.300E-03 0.908E-03
-.214E+03 -.112E+02 0.956E+02 0.218E+03 0.142E+02 -.994E+02 -.400E+01 -.331E+01 0.374E+01 -.783E-03 -.285E-02 -.144E-03
0.174E+03 -.142E+03 0.471E+02 -.177E+03 0.147E+03 -.502E+02 0.330E+01 -.487E+01 0.313E+01 -.161E-02 -.405E-02 0.399E-02
0.285E+02 -.805E+00 0.803E+02 -.320E+02 -.451E+00 -.848E+02 0.355E+01 0.141E+01 0.425E+01 -.513E-03 -.308E-03 -.158E-03
0.351E+02 -.711E+02 0.853E+01 -.393E+02 0.747E+02 -.927E+01 0.445E+01 -.353E+01 0.526E+00 -.234E-03 0.166E-03 0.279E-03
-.432E+02 -.446E+02 -.547E+02 0.466E+02 0.455E+02 0.595E+02 -.325E+01 -.704E+00 -.471E+01 -.627E-03 0.250E-03 0.237E-03
0.737E+01 0.769E+02 -.363E+02 -.646E+01 -.822E+02 0.386E+02 -.863E+00 0.520E+01 -.226E+01 -.157E-03 0.226E-03 0.101E-04
0.424E+02 -.118E+02 -.667E+02 -.442E+02 0.154E+02 0.709E+02 0.166E+01 -.362E+01 -.409E+01 -.178E-03 0.409E-04 0.103E-03
0.686E+02 0.304E+02 0.347E+02 -.727E+02 -.308E+02 -.386E+02 0.404E+01 0.424E+00 0.383E+01 -.713E-04 -.466E-04 0.383E-03
0.424E+01 0.283E-01 0.270E+00 -.424E+01 -.287E-01 -.271E+00 0.128E-02 0.480E-03 -.275E-03 0.553E-04 -.231E-04 0.213E-04
-.552E+02 0.370E+02 0.643E+02 0.573E+02 -.400E+02 -.682E+02 -.213E+01 0.315E+01 0.404E+01 -.517E-04 -.848E-03 -.171E-03
-.862E+02 -.279E+02 -.239E+02 0.907E+02 0.303E+02 0.267E+02 -.441E+01 -.237E+01 -.274E+01 0.124E-03 -.416E-03 0.311E-03
0.866E+02 -.201E+01 0.147E+02 -.917E+02 0.581E+00 -.154E+02 0.530E+01 0.148E+01 0.753E+00 -.133E-04 -.499E-03 0.638E-03
0.266E+02 -.737E+02 -.344E+02 -.264E+02 0.782E+02 0.373E+02 -.168E+00 -.471E+01 -.293E+01 -.488E-03 -.557E-03 0.627E-03
0.155E+02 -.320E+02 0.672E+02 -.134E+02 0.330E+02 -.720E+02 -.223E+01 -.105E+01 0.496E+01 -.593E-03 -.525E-03 0.481E-03
-.977E+02 0.231E+03 -.135E+02 0.129E+03 -.249E+03 0.130E+02 -.311E+02 0.178E+02 0.638E+00 -.195E-02 -.351E-02 0.359E-02
-.201E+03 0.139E+03 -.129E+03 0.214E+03 -.155E+03 0.156E+03 -.133E+02 0.163E+02 -.271E+02 -.202E-02 -.426E-02 0.343E-02
0.129E+03 -.282E+02 -.186E+03 -.130E+03 0.210E+02 0.219E+03 0.103E+01 0.743E+01 -.331E+02 -.295E-02 -.359E-02 0.205E-02
-----------------------------------------------------------------------------------------------
0.318E+02 -.313E+02 0.527E+02 0.568E-13 -.213E-13 0.853E-13 -.318E+02 0.314E+02 -.526E+02 -.200E-01 -.205E-01 0.197E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.01851 9.45769 10.19496 0.128721 -0.026641 0.104906
7.37881 11.66102 8.99817 -0.008269 -0.041239 0.277727
7.16945 12.72647 9.77455 -0.199621 0.268967 -0.003625
4.62930 7.53926 11.47942 -0.021359 0.016872 0.012126
8.33943 10.61271 9.46349 0.046618 -0.379942 -0.081281
4.29157 11.55793 10.25811 -0.147727 -0.089565 0.075856
6.70245 11.39273 8.18390 0.087579 0.154881 -0.275323
6.32062 13.40559 9.66428 0.209487 0.094194 -0.218617
7.78718 12.86446 10.66036 0.147015 0.172700 0.087280
4.79642 6.54618 11.90964 0.048550 -0.110911 0.044176
4.30808 8.23218 12.26739 -0.154580 -0.002162 0.096719
3.83793 7.46223 10.71712 -0.050723 0.001287 -0.023998
24.64496 9.98664 9.69098 -0.000419 -0.000297 -0.002000
8.75417 9.98739 8.64758 -0.121372 0.138189 0.087403
9.18145 11.07466 9.99829 0.009894 -0.045062 0.113965
3.23709 11.26065 10.10989 0.104415 0.056774 0.072457
4.32830 12.49539 10.84414 -0.006231 -0.228658 -0.006885
4.74315 11.75675 9.26841 -0.173517 -0.078184 0.149324
5.86071 7.98658 10.91419 -0.014621 -0.060635 0.052739
7.64752 9.74379 10.40399 0.202947 0.005494 -0.277208
4.98941 10.52067 10.97214 -0.086788 0.153939 -0.285740
-----------------------------------------------------------------------------------
total drift: 0.002742 0.008293 0.024368
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.8683404503 eV
energy without entropy= -111.8741383556 energy(sigma->0) = -111.87027309
d Force = 0.2017013E-01[ 0.169E-01, 0.235E-01] d Energy = 0.2010129E-01 0.688E-04
d Force = 0.3572415E+01[ 0.358E+01, 0.357E+01] d Ewald = 0.3572394E+01 0.205E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.020101 1 .order -0.020170 -0.023490 -0.016850
(g-gl).g = 0.943E-01 g.g = 0.113E+00 gl.gl = 0.661E-01
g(Force) = 0.113E+00 g(Stress)= 0.000E+00 ortho = 0.100E-01
gamma = 1.42721
trial = 0.18509
opt step = 0.74037 (harmonic = 0.65478) maximal distance =0.03625448
next E = -111.895081 (d E = -0.04684)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 1) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.7157953E-02 (-0.9413588E+00)
number of electron 54.0000006 magnetization 2.0000000
augmentation part 2.4418231 magnetization 0.0448460
free energy = -0.111875499481E+03 energy without entropy= -0.111881297387E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 2) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1276024E-01 (-0.1854167E-01)
number of electron 54.0000006 magnetization 2.0000000
augmentation part 2.4413566 magnetization 0.0450135
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9792
0.9792
free energy = -0.111888259718E+03 energy without entropy= -0.111894057624E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 3) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) : 0.5552378E-03 (-0.7269947E-03)
number of electron 54.0000006 magnetization 2.0000000
augmentation part 2.4405536 magnetization 0.0450831
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3305
1.0294 1.6316
free energy = -0.111887704480E+03 energy without entropy= -0.111893502386E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 4) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.6173553E-03 (-0.3114825E-03)
number of electron 54.0000006 magnetization 2.0000000
augmentation part 2.4415689 magnetization 0.0449988
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3039
2.1256 1.0930 0.6930
free energy = -0.111887087125E+03 energy without entropy= -0.111892885030E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1355278E-02 (-0.7401842E-04)
number of electron 54.0000006 magnetization 2.0000000
augmentation part 2.4415830 magnetization 0.0450123
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2561
2.2977 1.0456 1.0456 0.6356
free energy = -0.111888442403E+03 energy without entropy= -0.111894240308E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 6) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3072332E-03 (-0.1024981E-04)
number of electron 54.0000006 magnetization 2.0000000
augmentation part 2.4411244 magnetization 0.0450215
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2726
2.3861 1.2855 1.2855 0.7660 0.6398
free energy = -0.111888749636E+03 energy without entropy= -0.111894547541E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 7) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3749411E-04 (-0.2892958E-05)
number of electron 54.0000006 magnetization 2.0000000
augmentation part 2.4411147 magnetization 0.0450262
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2338
2.4317 1.3756 1.3756 0.8034 0.8034 0.6133
free energy = -0.111888787130E+03 energy without entropy= -0.111894585035E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 8) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.8495433E-04 (-0.5298946E-06)
number of electron 54.0000006 magnetization 2.0000000
augmentation part 2.4411592 magnetization 0.0450207
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2543
2.5336 1.6611 1.2566 1.0148 1.0148 0.6853 0.6142
free energy = -0.111888872084E+03 energy without entropy= -0.111894669990E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 9) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.7841319E-04 (-0.5809561E-06)
number of electron 54.0000006 magnetization 2.0000000
augmentation part 2.4412086 magnetization 0.0450173
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2313
2.5863 1.8762 1.1372 1.0186 1.0186 0.9290 0.6127 0.6722
free energy = -0.111888950497E+03 energy without entropy= -0.111894748403E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 10) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.4797997E-04 (-0.2270786E-06)
number of electron 54.0000006 magnetization 2.0000000
augmentation part 2.4412194 magnetization 0.0450155
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2884
2.6745 2.0796 1.1922 1.1922 1.1857 1.1857 0.8007 0.6134 0.6712
free energy = -0.111888998477E+03 energy without entropy= -0.111894796383E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 11) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.7665009E-04 (-0.3038735E-06)
number of electron 54.0000006 magnetization 2.0000000
augmentation part 2.4412128 magnetization 0.0450126
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2969
2.7898 2.2562 1.4714 1.4714 1.0234 1.0234 0.8303 0.8303 0.6146 0.6585
free energy = -0.111889075128E+03 energy without entropy= -0.111894873033E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 12) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.4556800E-04 (-0.1984895E-06)
number of electron 54.0000006 magnetization 2.0000000
augmentation part 2.4412107 magnetization 0.0450113
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3765
3.3774 2.4710 1.5850 1.5850 1.1237 1.1237 0.9564 0.9564 0.7013 0.6149
0.6465
free energy = -0.111889120696E+03 energy without entropy= -0.111894918601E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 13) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.4536636E-04 (-0.2371068E-06)
number of electron 54.0000006 magnetization 2.0000000
augmentation part 2.4412138 magnetization 0.0450096
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4757
4.7939 2.5629 1.8202 1.4720 1.1370 1.1370 1.0512 0.8926 0.8926 0.6958
0.6170 0.6365
free energy = -0.111889166062E+03 energy without entropy= -0.111894963967E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 14) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1811711E-04 (-0.1027718E-06)
number of electron 54.0000006 magnetization 2.0000000
augmentation part 2.4412189 magnetization 0.0450087
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4759
5.3099 2.5607 1.7924 1.5329 1.0607 1.0607 1.1340 1.1340 0.9238 0.7743
0.6706 0.6080 0.6244
free energy = -0.111889184179E+03 energy without entropy= -0.111894982084E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 15) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.8467230E-05 (-0.3738208E-07)
number of electron 54.0000006 magnetization 2.0000000
augmentation part 2.4412189 magnetization 0.0450087
free energy = -0.111889192646E+03 energy without entropy= -0.111894990552E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0218 2 -59.0221 3 -58.8109 4 -59.5405 5 -59.8859
6 -59.7314 7 -42.3073 8 -42.4245 9 -42.1964 10 -41.8192
11 -41.7597 12 -41.8537 13 -19.3362 14 -42.0307 15 -41.9921
16 -41.9514 17 -41.9838 18 -42.0087 19 -80.4842 20 -80.4227
21 -80.5514
E-fermi : -4.2726 XC(G=0): -0.2661 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6188 1.00000
2 -25.0121 1.00000
3 -24.9755 1.00000
4 -19.5327 1.00000
5 -17.0963 1.00000
6 -16.8329 1.00000
7 -16.5367 1.00000
8 -14.3165 1.00000
9 -12.9222 1.00000
10 -12.1386 1.00000
11 -11.9317 1.00000
12 -11.4747 1.00000
13 -11.1131 1.00000
14 -10.9733 1.00000
15 -10.8915 1.00000
16 -10.5905 1.00000
17 -10.3774 1.00000
18 -9.8140 1.00000
19 -9.3075 1.00000
20 -8.3577 1.00000
21 -7.7315 1.00000
22 -7.5391 1.00000
23 -7.4781 1.00000
24 -7.3082 1.00000
25 -6.8804 1.00000
26 -6.7084 1.00000
27 -6.4162 1.00000
28 -4.4409 1.00000
29 -1.6284 -0.00000
30 -0.5238 -0.00000
31 -0.2860 -0.00000
32 -0.1438 -0.00000
33 -0.0798 -0.00000
34 0.0251 -0.00000
35 0.1802 -0.00000
36 0.2404 -0.00000
37 0.2532 -0.00000
38 0.2979 -0.00000
39 0.3124 -0.00000
40 0.3484 -0.00000
41 0.3820 -0.00000
42 0.3918 -0.00000
43 0.4141 -0.00000
44 0.4934 -0.00000
45 0.5054 -0.00000
46 0.5174 -0.00000
47 0.5445 -0.00000
48 0.5759 -0.00000
49 0.6208 -0.00000
50 0.6390 -0.00000
51 0.6727 -0.00000
52 0.6915 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5078 1.00000
2 -24.8954 1.00000
3 -24.8690 1.00000
4 -19.5120 1.00000
5 -17.0622 1.00000
6 -16.8068 1.00000
7 -16.5087 1.00000
8 -14.2605 1.00000
9 -12.8323 1.00000
10 -12.1096 1.00000
11 -11.8764 1.00000
12 -11.4127 1.00000
13 -11.0138 1.00000
14 -10.9469 1.00000
15 -10.8591 1.00000
16 -10.5594 1.00000
17 -10.3528 1.00000
18 -9.7888 1.00000
19 -9.2510 1.00000
20 -8.0958 1.00000
21 -7.6406 1.00000
22 -7.3418 1.00000
23 -7.2255 1.00000
24 -6.7595 1.00000
25 -6.6471 1.00000
26 -6.3604 1.00000
27 -2.8299 -0.00000
28 -1.4844 -0.00000
29 -0.4602 -0.00000
30 -0.2290 -0.00000
31 -0.1058 -0.00000
32 0.0265 -0.00000
33 0.1139 -0.00000
34 0.2128 -0.00000
35 0.2864 -0.00000
36 0.3011 -0.00000
37 0.3807 -0.00000
38 0.4185 -0.00000
39 0.4414 -0.00000
40 0.4728 -0.00000
41 0.4801 -0.00000
42 0.5145 -0.00000
43 0.5186 -0.00000
44 0.5576 -0.00000
45 0.5732 -0.00000
46 0.6194 -0.00000
47 0.6436 -0.00000
48 0.6729 -0.00000
49 0.7166 -0.00000
50 0.7269 -0.00000
51 0.7444 -0.00000
52 0.7752 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.687 27.474 0.001 -0.003 0.000 0.002 -0.004 0.001
27.474 38.347 0.001 -0.003 0.001 0.002 -0.006 0.002
0.001 0.001 4.366 -0.001 -0.000 8.145 -0.001 -0.000
-0.003 -0.003 -0.001 4.370 0.001 -0.001 8.154 0.002
0.000 0.001 -0.000 0.001 4.365 -0.000 0.002 8.143
0.002 0.002 8.145 -0.001 -0.000 15.205 -0.002 -0.000
-0.004 -0.006 -0.001 8.154 0.002 -0.002 15.221 0.004
0.001 0.002 -0.000 0.002 8.143 -0.000 0.004 15.201
pseudopotential strength for first ion, spin component: 2
19.618 27.378 0.001 0.021 0.006 0.002 0.040 0.011
27.378 38.214 0.002 0.029 0.009 0.003 0.055 0.016
0.001 0.002 4.342 -0.001 -0.001 8.100 -0.001 -0.001
0.021 0.029 -0.001 4.331 -0.003 -0.001 8.080 -0.005
0.006 0.009 -0.001 -0.003 4.341 -0.001 -0.005 8.099
0.002 0.003 8.100 -0.001 -0.001 15.123 -0.002 -0.002
0.040 0.055 -0.001 8.080 -0.005 -0.002 15.086 -0.010
0.011 0.016 -0.001 -0.005 8.099 -0.002 -0.010 15.120
total augmentation occupancy for first ion, spin component: 1
9.976 -5.188 -0.363 2.871 0.526 0.147 -1.030 -0.183
-5.188 3.027 0.235 -1.931 -0.376 -0.089 0.608 0.111
-0.363 0.235 5.365 -0.331 -0.255 -1.743 0.122 0.111
2.871 -1.931 -0.331 2.923 -0.621 0.121 -0.751 0.245
0.526 -0.376 -0.255 -0.621 5.299 0.111 0.246 -1.708
0.147 -0.089 -1.743 0.121 0.111 0.591 -0.046 -0.044
-1.030 0.608 0.122 -0.751 0.246 -0.046 0.230 -0.089
-0.183 0.111 0.111 0.245 -1.708 -0.044 -0.089 0.577
total augmentation occupancy for first ion, spin component: 2
0.598 -0.400 0.007 0.038 0.008 -0.002 0.023 0.006
-0.400 0.365 -0.007 -0.311 -0.075 0.001 0.015 0.004
0.007 -0.007 0.109 -0.001 -0.001 -0.045 0.001 0.002
0.038 -0.311 -0.001 0.656 0.131 0.001 -0.063 -0.005
0.008 -0.075 -0.001 0.131 0.145 0.002 -0.004 -0.050
-0.002 0.001 -0.045 0.001 0.002 0.017 -0.001 -0.001
0.023 0.015 0.001 -0.063 -0.004 -0.001 0.009 -0.002
0.006 0.004 0.002 -0.005 -0.050 -0.001 -0.002 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1150.84906 2582.30674 753.13473 162.82550 -634.03737 -526.14162
Hartree 1706.93451 3081.24050 1607.62663 181.33077 -517.98791 -436.31286
E(xc) -214.65025 -214.56961 -215.25165 -0.25136 -0.11427 0.01910
Local -3416.60743 -6227.35256 -2937.21151 -346.35718 1142.04243 958.77838
n-local -88.20550 -89.24701 -93.68143 1.06732 -4.60097 -3.07512
augment 13.77025 14.36026 14.96155 -0.21683 1.36672 0.70651
Kinetic 845.04857 849.99417 866.37878 1.80291 12.10834 5.80848
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.9166376 -2.3233631 -3.0987414 0.2011300 -1.2230277 -0.2171330
in kB -0.2558994 -0.3102033 -0.4137278 0.0268538 -0.1632923 -0.0289905
external PRESSURE = -0.3266102 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.322E+02 0.574E+02 0.120E+03 -.333E+02 -.581E+02 -.121E+03 0.146E+01 0.827E+00 0.880E+00 0.200E-03 0.593E-04 -.145E-03
-.476E+02 -.792E+02 0.174E+03 0.478E+02 0.795E+02 -.175E+03 -.654E+00 0.165E+00 0.110E+01 -.290E-04 0.292E-04 0.122E-03
-.330E+02 -.218E+03 -.224E+02 0.331E+02 0.218E+03 0.226E+02 0.415E+00 -.797E+00 -.475E+00 -.210E-04 -.255E-03 0.553E-05
0.154E+03 0.142E+03 -.872E+02 -.160E+03 -.144E+03 0.903E+02 0.575E+01 0.207E+01 -.301E+01 -.144E-03 -.292E-03 0.192E-03
-.213E+03 -.111E+02 0.971E+02 0.217E+03 0.143E+02 -.101E+03 -.411E+01 -.288E+01 0.391E+01 -.156E-03 0.126E-03 0.645E-04
0.174E+03 -.143E+03 0.469E+02 -.178E+03 0.148E+03 -.500E+02 0.345E+01 -.490E+01 0.303E+01 -.714E-04 0.318E-03 -.143E-03
0.283E+02 -.158E+01 0.798E+02 -.316E+02 0.433E+00 -.841E+02 0.352E+01 0.131E+01 0.419E+01 0.274E-04 0.389E-05 0.104E-03
0.355E+02 -.715E+02 0.923E+01 -.404E+02 0.757E+02 -.102E+02 0.464E+01 -.376E+01 0.616E+00 0.183E-04 -.103E-03 0.296E-04
-.422E+02 -.441E+02 -.553E+02 0.456E+02 0.450E+02 0.603E+02 -.317E+01 -.676E+00 -.480E+01 -.724E-04 -.777E-04 -.716E-04
0.750E+01 0.765E+02 -.361E+02 -.662E+01 -.817E+02 0.384E+02 -.834E+00 0.513E+01 -.224E+01 -.572E-05 -.162E-03 0.901E-04
0.424E+02 -.116E+02 -.666E+02 -.442E+02 0.151E+02 0.707E+02 0.168E+01 -.352E+01 -.409E+01 -.731E-04 0.693E-05 0.152E-03
0.683E+02 0.305E+02 0.347E+02 -.723E+02 -.309E+02 -.385E+02 0.401E+01 0.461E+00 0.381E+01 -.115E-03 -.713E-04 -.426E-04
0.424E+01 0.264E-01 0.270E+00 -.424E+01 -.268E-01 -.271E+00 0.138E-02 0.443E-03 -.236E-03 0.556E-05 -.912E-05 0.273E-05
-.551E+02 0.368E+02 0.655E+02 0.573E+02 -.402E+02 -.699E+02 -.218E+01 0.318E+01 0.428E+01 -.789E-04 0.314E-04 0.734E-04
-.861E+02 -.279E+02 -.241E+02 0.904E+02 0.302E+02 0.268E+02 -.434E+01 -.237E+01 -.274E+01 -.136E-03 -.150E-04 -.183E-04
0.870E+02 -.162E+01 0.139E+02 -.925E+02 0.105E+00 -.145E+02 0.537E+01 0.155E+01 0.698E+00 -.518E-04 0.298E-04 0.876E-05
0.265E+02 -.737E+02 -.346E+02 -.264E+02 0.782E+02 0.375E+02 -.163E+00 -.473E+01 -.294E+01 -.149E-04 0.401E-04 0.991E-05
0.161E+02 -.323E+02 0.673E+02 -.142E+02 0.333E+02 -.720E+02 -.210E+01 -.109E+01 0.495E+01 0.308E-04 0.287E-04 0.286E-05
-.983E+02 0.230E+03 -.156E+02 0.129E+03 -.247E+03 0.154E+02 -.310E+02 0.179E+02 0.332E+00 0.227E-03 -.155E-03 0.164E-04
-.197E+03 0.139E+03 -.131E+03 0.209E+03 -.155E+03 0.158E+03 -.127E+02 0.157E+02 -.278E+02 0.185E-03 0.387E-03 -.133E-03
0.126E+03 -.277E+02 -.183E+03 -.127E+03 0.204E+02 0.216E+03 0.467E+00 0.736E+01 -.328E+02 0.172E-03 0.266E-03 -.190E-03
-----------------------------------------------------------------------------------------------
0.305E+02 -.309E+02 0.531E+02 -.284E-13 -.142E-12 0.284E-13 -.305E+02 0.309E+02 -.531E+02 -.103E-03 0.186E-03 0.130E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.01941 9.44272 10.19519 0.381699 0.135917 -0.020538
7.39803 11.66816 8.99609 -0.398658 0.546538 0.533841
7.17447 12.75158 9.76992 0.493205 -0.867127 -0.326977
4.62088 7.53451 11.48347 -0.118896 -0.139190 0.149558
8.34359 10.60090 9.46015 -0.000919 0.329838 0.194343
4.29048 11.55019 10.26127 -0.068408 0.039240 -0.117410
6.71640 11.41285 8.17495 0.207813 0.160685 -0.176674
6.34781 13.42575 9.64890 -0.316363 0.458365 -0.345328
7.77309 12.88448 10.66670 0.228681 0.176023 0.148966
4.78611 6.53716 11.91660 0.043733 0.008888 -0.026159
4.29262 8.21943 12.28021 -0.107649 -0.019769 -0.014735
3.82907 7.45132 10.71871 0.012549 0.040535 0.021050
24.64494 9.98674 9.69075 -0.000396 -0.000715 -0.002093
8.74732 9.99730 8.64077 0.040736 -0.157485 -0.170903
9.18516 11.06542 9.99944 0.014063 -0.105296 0.030566
3.24176 11.24698 10.12717 -0.080601 0.030059 0.044581
4.32685 12.48580 10.84767 0.013457 -0.191020 0.024510
4.72161 11.75967 9.26116 -0.155752 -0.101021 0.226579
5.85313 7.98103 10.92453 0.032239 -0.081826 0.101148
7.65535 9.75118 10.40173 -0.183526 -0.316066 -0.151718
4.99844 10.51781 10.95559 -0.037007 0.053428 -0.122608
-----------------------------------------------------------------------------------
total drift: 0.002036 0.016710 0.026579
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.8891926462 eV
energy without entropy= -111.8949905516 energy(sigma->0) = -111.89112528
d Force = 0.2089066E-01[-0.877E-02, 0.506E-01] d Energy = 0.2085220E-01 0.385E-04
d Force = 0.1077540E+02[ 0.108E+02, 0.107E+02] d Ewald = 0.1077484E+02 0.557E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.8152025E-02 (-0.6694285E-01)
number of electron 54.0000016 magnetization 2.0000000
augmentation part 2.4432151 magnetization 0.0449369
free energy = -0.111897336204E+03 energy without entropy= -0.111903134109E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 2) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1240997E-02 (-0.1265783E-02)
number of electron 54.0000016 magnetization 2.0000000
augmentation part 2.4426202 magnetization 0.0449993
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0217
1.0217
free energy = -0.111898577201E+03 energy without entropy= -0.111904375106E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 3) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.1573321E-03 (-0.5201819E-04)
number of electron 54.0000016 magnetization 2.0000000
augmentation part 2.4426823 magnetization 0.0449834
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4320
0.9207 1.9433
free energy = -0.111898734533E+03 energy without entropy= -0.111904532438E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.1182820E-03 (-0.2669822E-04)
number of electron 54.0000016 magnetization 2.0000000
augmentation part 2.4431006 magnetization 0.0449365
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2950
2.2424 0.9414 0.7012
free energy = -0.111898616251E+03 energy without entropy= -0.111904414156E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2398597E-03 (-0.5041992E-05)
number of electron 54.0000016 magnetization 2.0000000
augmentation part 2.4430028 magnetization 0.0449556
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2345
2.3216 0.9853 0.9853 0.6458
free energy = -0.111898856110E+03 energy without entropy= -0.111904654016E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 6) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3391683E-04 (-0.1775755E-05)
number of electron 54.0000016 magnetization 2.0000000
augmentation part 2.4428112 magnetization 0.0449614
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2115
2.3790 1.1587 1.1587 0.7167 0.6447
free energy = -0.111898890027E+03 energy without entropy= -0.111904687933E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 7) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1182101E-04 (-0.2138056E-06)
number of electron 54.0000016 magnetization 2.0000000
augmentation part 2.4428297 magnetization 0.0449604
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2201
2.4001 1.2410 1.2410 0.9086 0.9086 0.6216
free energy = -0.111898901848E+03 energy without entropy= -0.111904699754E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 8) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1151809E-04 (-0.1187390E-06)
number of electron 54.0000016 magnetization 2.0000000
augmentation part 2.4428549 magnetization 0.0449593
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2340
2.5098 1.5635 1.2941 0.9714 0.9714 0.7107 0.6173
free energy = -0.111898913366E+03 energy without entropy= -0.111904711272E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 9) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1334337E-04 (-0.3591627E-07)
number of electron 54.0000016 magnetization 2.0000000
augmentation part 2.4428620 magnetization 0.0449580
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2321
2.5514 1.5523 1.5523 0.9606 0.9606 0.9673 0.6959 0.6164
free energy = -0.111898926710E+03 energy without entropy= -0.111904724615E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 10) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.4982098E-05 (-0.1195052E-07)
number of electron 54.0000016 magnetization 2.0000000
augmentation part 2.4428620 magnetization 0.0449580
free energy = -0.111898931692E+03 energy without entropy= -0.111904729597E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0274 2 -59.0158 3 -58.8037 4 -59.5480 5 -59.8844
6 -59.7245 7 -42.2750 8 -42.4117 9 -42.1809 10 -41.8167
11 -41.7586 12 -41.8531 13 -17.1175 14 -42.0442 15 -41.9878
16 -41.9579 17 -41.9848 18 -42.0046 19 -80.4897 20 -80.4310
21 -80.5541
E-fermi : -4.2694 XC(G=0): -0.2571 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6271 1.00000
2 -25.0282 1.00000
3 -24.9853 1.00000
4 -19.5270 1.00000
5 -17.1050 1.00000
6 -16.8334 1.00000
7 -16.5402 1.00000
8 -14.3039 1.00000
9 -12.9287 1.00000
10 -12.1298 1.00000
11 -11.9426 1.00000
12 -11.4872 1.00000
13 -11.1144 1.00000
14 -10.9745 1.00000
15 -10.8990 1.00000
16 -10.5972 1.00000
17 -10.3816 1.00000
18 -9.8293 1.00000
19 -9.2897 1.00000
20 -8.3450 1.00000
21 -7.7211 1.00000
22 -7.5391 1.00000
23 -7.4735 1.00000
24 -7.3104 1.00000
25 -6.8858 1.00000
26 -6.7125 1.00000
27 -6.4185 1.00000
28 -4.4377 1.00000
29 -1.6080 -0.00000
30 -0.5259 -0.00000
31 -0.2865 -0.00000
32 -0.1402 -0.00000
33 -0.0798 -0.00000
34 0.0283 -0.00000
35 0.1847 -0.00000
36 0.2406 -0.00000
37 0.2574 -0.00000
38 0.3014 -0.00000
39 0.3116 -0.00000
40 0.3465 -0.00000
41 0.3858 -0.00000
42 0.4008 -0.00000
43 0.4255 -0.00000
44 0.5016 -0.00000
45 0.5106 -0.00000
46 0.5357 -0.00000
47 0.5568 -0.00000
48 0.5716 -0.00000
49 0.6384 -0.00000
50 0.6447 -0.00000
51 0.6820 -0.00000
52 0.7023 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5157 1.00000
2 -24.9107 1.00000
3 -24.8797 1.00000
4 -19.5065 1.00000
5 -17.0708 1.00000
6 -16.8072 1.00000
7 -16.5122 1.00000
8 -14.2480 1.00000
9 -12.8393 1.00000
10 -12.1006 1.00000
11 -11.8878 1.00000
12 -11.4251 1.00000
13 -11.0155 1.00000
14 -10.9486 1.00000
15 -10.8661 1.00000
16 -10.5661 1.00000
17 -10.3571 1.00000
18 -9.8037 1.00000
19 -9.2322 1.00000
20 -8.0815 1.00000
21 -7.6335 1.00000
22 -7.3359 1.00000
23 -7.2283 1.00000
24 -6.7645 1.00000
25 -6.6527 1.00000
26 -6.3631 1.00000
27 -2.8246 -0.00000
28 -1.4664 -0.00000
29 -0.4517 -0.00000
30 -0.2306 -0.00000
31 -0.1055 -0.00000
32 0.0255 -0.00000
33 0.1217 -0.00000
34 0.2187 -0.00000
35 0.2958 -0.00000
36 0.3118 -0.00000
37 0.3833 -0.00000
38 0.4194 -0.00000
39 0.4562 -0.00000
40 0.4764 -0.00000
41 0.4872 -0.00000
42 0.5205 -0.00000
43 0.5245 -0.00000
44 0.5669 -0.00000
45 0.5760 -0.00000
46 0.6288 -0.00000
47 0.6458 -0.00000
48 0.6954 -0.00000
49 0.7285 -0.00000
50 0.7324 -0.00000
51 0.7512 -0.00000
52 0.7786 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.687 27.475 0.001 -0.002 0.001 0.002 -0.004 0.001
27.475 38.348 0.001 -0.003 0.001 0.002 -0.005 0.002
0.001 0.001 4.366 -0.001 -0.000 8.145 -0.001 -0.000
-0.002 -0.003 -0.001 4.370 0.001 -0.001 8.154 0.002
0.001 0.001 -0.000 0.001 4.365 -0.000 0.002 8.143
0.002 0.002 8.145 -0.001 -0.000 15.205 -0.002 -0.000
-0.004 -0.005 -0.001 8.154 0.002 -0.002 15.221 0.004
0.001 0.002 -0.000 0.002 8.143 -0.000 0.004 15.201
pseudopotential strength for first ion, spin component: 2
19.618 27.379 0.001 0.021 0.006 0.002 0.040 0.012
27.379 38.215 0.002 0.030 0.009 0.003 0.056 0.016
0.001 0.002 4.342 -0.001 -0.001 8.100 -0.001 -0.001
0.021 0.030 -0.001 4.331 -0.003 -0.001 8.080 -0.005
0.006 0.009 -0.001 -0.003 4.341 -0.001 -0.005 8.099
0.002 0.003 8.100 -0.001 -0.001 15.123 -0.002 -0.002
0.040 0.056 -0.001 8.080 -0.005 -0.002 15.086 -0.010
0.012 0.016 -0.001 -0.005 8.099 -0.002 -0.010 15.121
total augmentation occupancy for first ion, spin component: 1
9.974 -5.188 -0.341 2.871 0.512 0.138 -1.029 -0.177
-5.188 3.027 0.221 -1.932 -0.368 -0.084 0.608 0.108
-0.341 0.221 5.367 -0.334 -0.251 -1.744 0.123 0.109
2.871 -1.932 -0.334 2.920 -0.624 0.122 -0.750 0.246
0.512 -0.368 -0.251 -0.624 5.296 0.109 0.247 -1.708
0.138 -0.084 -1.744 0.122 0.109 0.591 -0.046 -0.043
-1.029 0.608 0.123 -0.750 0.247 -0.046 0.230 -0.089
-0.177 0.108 0.109 0.246 -1.708 -0.043 -0.089 0.577
total augmentation occupancy for first ion, spin component: 2
0.598 -0.400 0.007 0.039 0.008 -0.002 0.023 0.006
-0.400 0.365 -0.008 -0.311 -0.074 0.001 0.015 0.003
0.007 -0.008 0.109 0.001 -0.000 -0.045 0.001 0.002
0.039 -0.311 0.001 0.655 0.130 0.001 -0.063 -0.005
0.008 -0.074 -0.000 0.130 0.144 0.002 -0.004 -0.050
-0.002 0.001 -0.045 0.001 0.002 0.017 -0.001 -0.001
0.023 0.015 0.001 -0.063 -0.004 -0.001 0.009 -0.002
0.006 0.003 0.002 -0.005 -0.050 -0.001 -0.002 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1149.23423 2582.63125 751.98097 163.49167 -634.79461 -526.34443
Hartree 1706.14239 3080.85261 1606.27675 181.93672 -518.71937 -436.08703
E(xc) -214.66964 -214.58028 -215.25933 -0.25329 -0.11494 0.01977
Local -3414.33299 -6227.13830 -2934.63437 -347.63454 1143.61759 958.63042
n-local -88.25051 -89.30675 -93.76826 1.07354 -4.57636 -3.08336
augment 13.77619 14.36744 14.97535 -0.21886 1.36128 0.70970
Kinetic 845.21424 849.97584 866.44344 1.78605 12.06463 5.89192
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.9419463 -2.2540345 -3.0412867 0.1812790 -1.1617621 -0.2630142
in kB -0.2592785 -0.3009469 -0.4060567 0.0242034 -0.1551124 -0.0351163
external PRESSURE = -0.3220941 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.316E+02 0.582E+02 0.120E+03 -.327E+02 -.588E+02 -.120E+03 0.150E+01 0.782E+00 0.938E+00 -.452E-04 -.416E-03 0.586E-03
-.479E+02 -.787E+02 0.174E+03 0.482E+02 0.789E+02 -.174E+03 -.678E+00 0.144E+00 0.101E+01 -.196E-03 -.295E-03 0.263E-03
-.330E+02 -.218E+03 -.224E+02 0.330E+02 0.218E+03 0.227E+02 0.400E+00 -.742E+00 -.406E+00 -.266E-03 -.102E-03 0.271E-03
0.154E+03 0.142E+03 -.870E+02 -.160E+03 -.144E+03 0.901E+02 0.576E+01 0.206E+01 -.299E+01 -.330E-03 -.835E-04 0.550E-03
-.213E+03 -.111E+02 0.975E+02 0.217E+03 0.144E+02 -.101E+03 -.415E+01 -.282E+01 0.394E+01 -.231E-03 -.569E-03 0.342E-03
0.174E+03 -.143E+03 0.468E+02 -.178E+03 0.148E+03 -.499E+02 0.348E+01 -.492E+01 0.301E+01 -.230E-03 -.264E-03 0.619E-03
0.281E+02 -.174E+01 0.797E+02 -.314E+02 0.627E+00 -.840E+02 0.348E+01 0.128E+01 0.418E+01 -.745E-05 -.442E-04 0.544E-04
0.353E+02 -.715E+02 0.939E+01 -.403E+02 0.757E+02 -.104E+02 0.461E+01 -.378E+01 0.627E+00 -.449E-04 0.424E-04 0.602E-04
-.418E+02 -.442E+02 -.554E+02 0.452E+02 0.450E+02 0.604E+02 -.312E+01 -.691E+00 -.481E+01 -.767E-04 -.222E-04 0.127E-03
0.751E+01 0.765E+02 -.361E+02 -.663E+01 -.816E+02 0.383E+02 -.833E+00 0.512E+01 -.224E+01 -.445E-04 0.441E-04 0.657E-04
0.424E+02 -.116E+02 -.665E+02 -.442E+02 0.151E+02 0.706E+02 0.168E+01 -.350E+01 -.409E+01 -.441E-04 -.225E-04 0.962E-04
0.682E+02 0.305E+02 0.347E+02 -.722E+02 -.309E+02 -.385E+02 0.400E+01 0.467E+00 0.381E+01 -.142E-04 -.285E-04 0.168E-03
0.424E+01 0.259E-01 0.270E+00 -.424E+01 -.263E-01 -.271E+00 0.139E-02 0.436E-03 -.226E-03 0.498E-05 -.958E-05 0.824E-05
-.549E+02 0.367E+02 0.657E+02 0.572E+02 -.401E+02 -.702E+02 -.218E+01 0.317E+01 0.432E+01 0.727E-05 -.145E-03 0.314E-04
-.861E+02 -.278E+02 -.241E+02 0.905E+02 0.301E+02 0.269E+02 -.434E+01 -.237E+01 -.275E+01 -.135E-04 -.125E-03 0.841E-04
0.872E+02 -.151E+01 0.136E+02 -.927E+02 -.336E-01 -.143E+02 0.540E+01 0.157E+01 0.677E+00 -.360E-04 -.860E-04 0.172E-03
0.265E+02 -.737E+02 -.347E+02 -.263E+02 0.783E+02 0.377E+02 -.165E+00 -.473E+01 -.295E+01 -.506E-04 -.845E-04 0.168E-03
0.163E+02 -.324E+02 0.674E+02 -.143E+02 0.334E+02 -.722E+02 -.207E+01 -.110E+01 0.497E+01 -.508E-04 -.670E-04 0.135E-03
-.982E+02 0.229E+03 -.162E+02 0.129E+03 -.247E+03 0.161E+02 -.309E+02 0.179E+02 0.248E+00 -.378E-04 -.266E-03 0.678E-03
-.196E+03 0.139E+03 -.131E+03 0.209E+03 -.155E+03 0.159E+03 -.127E+02 0.157E+02 -.279E+02 -.489E-03 -.103E-02 0.942E-03
0.126E+03 -.275E+02 -.182E+03 -.126E+03 0.201E+02 0.214E+03 0.332E+00 0.737E+01 -.327E+02 -.322E-03 -.604E-03 0.124E-02
-----------------------------------------------------------------------------------------------
0.305E+02 -.308E+02 0.531E+02 0.142E-12 -.156E-12 -.142E-12 -.305E+02 0.308E+02 -.531E+02 -.252E-02 -.418E-02 0.666E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.02119 9.43915 10.19517 0.371694 0.138317 -0.035329
7.40171 11.67232 8.99767 -0.413690 0.387208 0.384269
7.17783 12.75499 9.76733 0.469415 -0.736849 -0.195594
4.61809 7.53264 11.48518 -0.127728 -0.151207 0.160276
8.34474 10.59898 9.46001 -0.034741 0.454151 0.206052
4.28990 11.54822 10.26167 -0.059521 0.056086 -0.138382
6.72107 11.41903 8.17179 0.251475 0.175091 -0.118330
6.35401 13.43313 9.64329 -0.306385 0.435442 -0.358766
7.77014 12.89069 10.66904 0.228153 0.157402 0.121046
4.78346 6.53472 11.91841 0.042053 0.022935 -0.035281
4.28793 8.21585 12.28367 -0.095626 -0.023934 -0.039262
3.82669 7.44849 10.71923 0.027551 0.047835 0.033830
24.64494 9.98676 9.69068 -0.000130 -0.000713 -0.002113
8.74559 9.99940 8.63821 0.059007 -0.190158 -0.198291
9.18624 11.06246 9.99989 0.031494 -0.108476 0.026624
3.24272 11.24335 10.13210 -0.131675 0.022881 0.035223
4.32650 12.48240 10.84873 0.017699 -0.165352 0.036909
4.71506 11.76006 9.26008 -0.137590 -0.097243 0.210385
5.85118 7.97918 10.92778 0.039375 -0.067976 0.106775
7.65676 9.75194 10.40050 -0.223209 -0.368659 -0.117021
5.00077 10.51724 10.95055 -0.007622 0.013218 -0.083019
-----------------------------------------------------------------------------------
total drift: -0.003458 0.016609 0.027205
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.8989316917 eV
energy without entropy= -111.9047295971 energy(sigma->0) = -111.90086433
d Force = 0.9729299E-02[ 0.870E-02, 0.108E-01] d Energy = 0.9739046E-02-0.975E-05
d Force = 0.2444189E+01[ 0.245E+01, 0.243E+01] d Ewald = 0.2444183E+01 0.547E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.009739 1 .order -0.009729 -0.010757 -0.008701
(g-gl).g = 0.206E+00 g.g = 0.158E+00 gl.gl = 0.113E+00
g(Force) = 0.158E+00 g(Stress)= 0.000E+00 ortho =-0.158E-01
gamma = 1.83248
trial = 0.08326
opt step = 0.33302 (harmonic = 0.43564) maximal distance =0.02951904
next E = -111.917337 (d E = -0.02814)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 1) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.7148450E-02 (-0.6026842E+00)
number of electron 54.0000039 magnetization 2.0000000
augmentation part 2.4483554 magnetization 0.0447159
free energy = -0.111906075160E+03 energy without entropy= -0.111911873065E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 2) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.8312329E-02 (-0.1133830E-01)
number of electron 54.0000039 magnetization 2.0000000
augmentation part 2.4473858 magnetization 0.0448898
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0247
1.0247
free energy = -0.111914387489E+03 energy without entropy= -0.111920185394E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1403479E-03 (-0.4604882E-03)
number of electron 54.0000039 magnetization 2.0000000
augmentation part 2.4471404 magnetization 0.0448785
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4301
0.9295 1.9306
free energy = -0.111914527837E+03 energy without entropy= -0.111920325742E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.2871388E-03 (-0.2232269E-03)
number of electron 54.0000039 magnetization 2.0000000
augmentation part 2.4482458 magnetization 0.0447403
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3002
2.2373 0.9615 0.7020
free energy = -0.111914240698E+03 energy without entropy= -0.111920038604E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 5) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1080698E-02 (-0.4387839E-04)
number of electron 54.0000039 magnetization 2.0000000
augmentation part 2.4480456 magnetization 0.0447940
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2331
2.3210 0.9833 0.9833 0.6449
free energy = -0.111915321396E+03 energy without entropy= -0.111921119301E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 6) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1718843E-03 (-0.1289688E-04)
number of electron 54.0000039 magnetization 2.0000000
augmentation part 2.4475242 magnetization 0.0448137
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2170
2.3802 1.1692 1.1692 0.7258 0.6407
free energy = -0.111915493280E+03 energy without entropy= -0.111921291186E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 7) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.5843919E-04 (-0.1546276E-05)
number of electron 54.0000039 magnetization 2.0000000
augmentation part 2.4475718 magnetization 0.0448093
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2212
2.4021 1.2621 1.2621 0.8904 0.8904 0.6203
free energy = -0.111915551719E+03 energy without entropy= -0.111921349625E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 8) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.5948544E-04 (-0.7710411E-06)
number of electron 54.0000039 magnetization 2.0000000
augmentation part 2.4476330 magnetization 0.0448022
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2383
2.5192 1.6738 1.2013 0.9777 0.9777 0.7038 0.6144
free energy = -0.111915611205E+03 energy without entropy= -0.111921409110E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 9) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.5828116E-04 (-0.2540043E-06)
number of electron 54.0000039 magnetization 2.0000000
augmentation part 2.4476569 magnetization 0.0447997
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2353
2.5674 1.7899 1.2940 0.9577 0.9577 1.0123 0.6896 0.6143
free energy = -0.111915669486E+03 energy without entropy= -0.111921467391E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 10) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3241854E-04 (-0.9136135E-07)
number of electron 54.0000039 magnetization 2.0000000
augmentation part 2.4476728 magnetization 0.0447972
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2591
2.6145 1.9107 1.4663 1.0242 1.0242 1.1807 0.8294 0.6156 0.6662
free energy = -0.111915701905E+03 energy without entropy= -0.111921499810E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 11) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3846579E-04 (-0.6625619E-07)
number of electron 54.0000039 magnetization 2.0000000
augmentation part 2.4476728 magnetization 0.0447959
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2373
2.6465 1.9399 1.3891 1.3891 0.9503 0.9503 0.9288 0.9029 0.6153 0.6608
free energy = -0.111915740370E+03 energy without entropy= -0.111921538276E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 12) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2653756E-04 (-0.4528331E-07)
number of electron 54.0000039 magnetization 2.0000000
augmentation part 2.4476645 magnetization 0.0447948
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3327
2.8762 2.3088 1.6975 1.6975 1.0308 1.0308 1.0250 0.9898 0.7411 0.6167
0.6453
free energy = -0.111915766908E+03 energy without entropy= -0.111921564813E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 13) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3269197E-04 (-0.6806514E-07)
number of electron 54.0000039 magnetization 2.0000000
augmentation part 2.4476589 magnetization 0.0447936
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3450
3.4144 2.5272 1.6034 1.6034 1.1347 1.1347 0.9473 0.9473 0.8821 0.6933
0.6189 0.6336
free energy = -0.111915799600E+03 energy without entropy= -0.111921597505E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 14) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1144341E-04 (-0.2436861E-07)
number of electron 54.0000039 magnetization 2.0000001
augmentation part 2.4476655 magnetization 0.0447929
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4010
4.0040 2.5284 1.6036 1.6036 1.3977 1.3977 1.0038 1.0038 0.8790 0.8790
0.6666 0.6151 0.6307
free energy = -0.111915811043E+03 energy without entropy= -0.111921608949E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 15) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1026346E-04 (-0.2409574E-07)
number of electron 54.0000039 magnetization 2.0000001
augmentation part 2.4476736 magnetization 0.0447920
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4606
4.9858 2.5230 1.9640 1.7806 1.1925 1.1925 1.1980 0.9856 0.9856 0.9099
0.8183 0.6645 0.6156 0.6324
free energy = -0.111915821307E+03 energy without entropy= -0.111921619212E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 16) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.5522006E-05 (-0.1105022E-07)
number of electron 54.0000039 magnetization 2.0000001
augmentation part 2.4476736 magnetization 0.0447920
free energy = -0.111915826829E+03 energy without entropy= -0.111921624734E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0450 2 -58.9959 3 -58.7818 4 -59.5719 5 -59.8796
6 -59.7047 7 -42.1767 8 -42.3714 9 -42.1305 10 -41.8101
11 -41.7565 12 -41.8519 13 -17.2723 14 -42.0824 15 -41.9740
16 -41.9772 17 -41.9881 18 -41.9909 19 -80.5062 20 -80.4554
21 -80.5620
E-fermi : -4.2599 XC(G=0): -0.2613 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6526 1.00000
2 -25.0780 1.00000
3 -25.0115 1.00000
4 -19.5091 1.00000
5 -17.1311 1.00000
6 -16.8344 1.00000
7 -16.5499 1.00000
8 -14.2656 1.00000
9 -12.9473 1.00000
10 -12.1037 1.00000
11 -11.9743 1.00000
12 -11.5235 1.00000
13 -11.1177 1.00000
14 -10.9783 1.00000
15 -10.9203 1.00000
16 -10.6169 1.00000
17 -10.3934 1.00000
18 -9.8733 1.00000
19 -9.2350 1.00000
20 -8.3078 1.00000
21 -7.6895 1.00000
22 -7.5393 1.00000
23 -7.4578 1.00000
24 -7.3169 1.00000
25 -6.9021 1.00000
26 -6.7238 1.00000
27 -6.4235 1.00000
28 -4.4283 1.00000
29 -1.5453 -0.00000
30 -0.5229 -0.00000
31 -0.2911 -0.00000
32 -0.1411 -0.00000
33 -0.0771 -0.00000
34 0.0268 -0.00000
35 0.1809 -0.00000
36 0.2423 -0.00000
37 0.2572 -0.00000
38 0.2919 -0.00000
39 0.3110 -0.00000
40 0.3488 -0.00000
41 0.3837 -0.00000
42 0.4001 -0.00000
43 0.4175 -0.00000
44 0.4991 -0.00000
45 0.5070 -0.00000
46 0.5248 -0.00000
47 0.5545 -0.00000
48 0.5780 -0.00000
49 0.6216 -0.00000
50 0.6468 -0.00000
51 0.6822 -0.00000
52 0.6936 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5404 1.00000
2 -24.9596 1.00000
3 -24.9073 1.00000
4 -19.4892 1.00000
5 -17.0962 1.00000
6 -16.8078 1.00000
7 -16.5220 1.00000
8 -14.2099 1.00000
9 -12.8598 1.00000
10 -12.0727 1.00000
11 -11.9214 1.00000
12 -11.4612 1.00000
13 -11.0202 1.00000
14 -10.9542 1.00000
15 -10.8852 1.00000
16 -10.5856 1.00000
17 -10.3695 1.00000
18 -9.8463 1.00000
19 -9.1740 1.00000
20 -8.0388 1.00000
21 -7.6120 1.00000
22 -7.3162 1.00000
23 -7.2366 1.00000
24 -6.7803 1.00000
25 -6.6679 1.00000
26 -6.3693 1.00000
27 -2.8099 -0.00000
28 -1.4109 -0.00000
29 -0.4564 -0.00000
30 -0.2337 -0.00000
31 -0.1039 -0.00000
32 0.0252 -0.00000
33 0.1217 -0.00000
34 0.2169 -0.00000
35 0.2930 -0.00000
36 0.3051 -0.00000
37 0.3793 -0.00000
38 0.4217 -0.00000
39 0.4485 -0.00000
40 0.4786 -0.00000
41 0.4846 -0.00000
42 0.5230 -0.00000
43 0.5269 -0.00000
44 0.5643 -0.00000
45 0.5790 -0.00000
46 0.6221 -0.00000
47 0.6492 -0.00000
48 0.6779 -0.00000
49 0.7239 -0.00000
50 0.7319 -0.00000
51 0.7527 -0.00000
52 0.7796 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.689 27.477 0.000 -0.002 0.001 0.001 -0.003 0.002
27.477 38.350 0.001 -0.002 0.001 0.001 -0.003 0.003
0.000 0.001 4.366 -0.000 -0.000 8.145 -0.001 -0.000
-0.002 -0.002 -0.000 4.371 0.001 -0.001 8.154 0.002
0.001 0.001 -0.000 0.001 4.365 -0.000 0.002 8.143
0.001 0.001 8.145 -0.001 -0.000 15.205 -0.002 -0.001
-0.003 -0.003 -0.001 8.154 0.002 -0.002 15.221 0.004
0.002 0.003 -0.000 0.002 8.143 -0.001 0.004 15.201
pseudopotential strength for first ion, spin component: 2
19.620 27.381 0.001 0.022 0.007 0.002 0.041 0.012
27.381 38.218 0.001 0.031 0.009 0.003 0.057 0.017
0.001 0.001 4.342 -0.001 -0.001 8.100 -0.001 -0.001
0.022 0.031 -0.001 4.331 -0.003 -0.001 8.080 -0.005
0.007 0.009 -0.001 -0.003 4.341 -0.001 -0.005 8.099
0.002 0.003 8.100 -0.001 -0.001 15.123 -0.003 -0.002
0.041 0.057 -0.001 8.080 -0.005 -0.003 15.086 -0.009
0.012 0.017 -0.001 -0.005 8.099 -0.002 -0.009 15.121
total augmentation occupancy for first ion, spin component: 1
9.967 -5.185 -0.274 2.866 0.470 0.113 -1.026 -0.160
-5.185 3.026 0.179 -1.933 -0.342 -0.070 0.606 0.099
-0.274 0.179 5.371 -0.341 -0.239 -1.746 0.127 0.105
2.866 -1.933 -0.341 2.912 -0.631 0.126 -0.747 0.248
0.470 -0.342 -0.239 -0.631 5.288 0.105 0.249 -1.705
0.113 -0.070 -1.746 0.126 0.105 0.592 -0.047 -0.042
-1.026 0.606 0.127 -0.747 0.249 -0.047 0.229 -0.090
-0.160 0.099 0.105 0.248 -1.705 -0.042 -0.090 0.576
total augmentation occupancy for first ion, spin component: 2
0.598 -0.401 0.008 0.040 0.008 -0.001 0.023 0.006
-0.401 0.367 -0.012 -0.312 -0.073 0.001 0.015 0.003
0.008 -0.012 0.109 0.008 0.002 -0.045 0.001 0.001
0.040 -0.312 0.008 0.654 0.127 0.001 -0.062 -0.005
0.008 -0.073 0.002 0.127 0.142 0.001 -0.004 -0.050
-0.001 0.001 -0.045 0.001 0.001 0.017 -0.001 -0.001
0.023 0.015 0.001 -0.062 -0.004 -0.001 0.009 -0.002
0.006 0.003 0.001 -0.005 -0.050 -0.001 -0.002 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1144.42879 2583.48580 748.48713 165.53190 -637.00799 -527.02356
Hartree 1703.73798 3079.58940 1602.23947 183.76444 -520.86107 -435.43430
E(xc) -214.72367 -214.60845 -215.27901 -0.25898 -0.11690 0.02128
Local -3407.50844 -6226.26971 -2926.89936 -351.51581 1148.23205 958.27437
n-local -88.37358 -89.46222 -94.01887 1.08514 -4.50647 -3.10628
augment 13.79367 14.38884 15.01591 -0.22499 1.34429 0.71951
Kinetic 845.68494 849.90611 866.61790 1.73972 11.93813 6.14457
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.0161778 -2.0260891 -2.8926797 0.1214161 -0.9779575 -0.4044052
in kB -0.2691895 -0.2705128 -0.3862155 0.0162108 -0.1305718 -0.0539941
external PRESSURE = -0.3086393 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.299E+02 0.603E+02 0.119E+03 -.312E+02 -.608E+02 -.120E+03 0.162E+01 0.658E+00 0.111E+01 0.626E-04 0.367E-04 -.282E-04
-.490E+02 -.772E+02 0.172E+03 0.492E+02 0.770E+02 -.173E+03 -.746E+00 0.790E-01 0.738E+00 -.246E-04 0.238E-05 0.489E-04
-.327E+02 -.218E+03 -.226E+02 0.327E+02 0.218E+03 0.230E+02 0.362E+00 -.573E+00 -.197E+00 -.202E-04 -.524E-04 0.212E-04
0.154E+03 0.141E+03 -.865E+02 -.160E+03 -.143E+03 0.896E+02 0.578E+01 0.205E+01 -.294E+01 -.156E-03 -.128E-03 0.165E-03
-.212E+03 -.112E+02 0.985E+02 0.216E+03 0.147E+02 -.102E+03 -.425E+01 -.267E+01 0.402E+01 -.388E-04 0.195E-04 0.327E-04
0.174E+03 -.144E+03 0.466E+02 -.178E+03 0.149E+03 -.497E+02 0.357E+01 -.495E+01 0.295E+01 -.227E-04 0.121E-03 -.993E-05
0.276E+02 -.220E+01 0.795E+02 -.306E+02 0.120E+01 -.836E+02 0.337E+01 0.122E+01 0.413E+01 0.622E-05 0.648E-06 0.343E-04
0.350E+02 -.715E+02 0.987E+01 -.398E+02 0.757E+02 -.109E+02 0.452E+01 -.382E+01 0.661E+00 -.370E-05 -.173E-04 0.132E-04
-.406E+02 -.442E+02 -.558E+02 0.438E+02 0.451E+02 0.607E+02 -.297E+01 -.736E+00 -.483E+01 -.126E-04 -.132E-04 -.161E-06
0.753E+01 0.763E+02 -.360E+02 -.666E+01 -.813E+02 0.382E+02 -.829E+00 0.510E+01 -.223E+01 -.146E-04 -.229E-04 0.352E-04
0.425E+02 -.115E+02 -.663E+02 -.443E+02 0.149E+02 0.703E+02 0.170E+01 -.344E+01 -.409E+01 -.218E-04 -.204E-04 0.461E-04
0.680E+02 0.304E+02 0.348E+02 -.718E+02 -.309E+02 -.385E+02 0.397E+01 0.483E+00 0.380E+01 -.178E-04 -.215E-04 0.307E-04
0.423E+01 0.244E-01 0.271E+00 -.423E+01 -.247E-01 -.271E+00 0.140E-02 0.417E-03 -.203E-03 0.347E-06 -.426E-05 0.236E-05
-.545E+02 0.364E+02 0.665E+02 0.568E+02 -.399E+02 -.712E+02 -.217E+01 0.314E+01 0.443E+01 -.957E-05 0.942E-06 0.143E-04
-.862E+02 -.276E+02 -.243E+02 0.906E+02 0.299E+02 0.271E+02 -.434E+01 -.237E+01 -.277E+01 -.183E-04 -.487E-06 0.529E-05
0.876E+02 -.117E+01 0.128E+02 -.933E+02 -.452E+00 -.135E+02 0.546E+01 0.162E+01 0.616E+00 0.418E-05 0.979E-05 0.215E-04
0.264E+02 -.737E+02 -.350E+02 -.262E+02 0.784E+02 0.381E+02 -.168E+00 -.475E+01 -.299E+01 0.889E-06 0.477E-05 0.745E-05
0.167E+02 -.327E+02 0.676E+02 -.148E+02 0.337E+02 -.725E+02 -.199E+01 -.114E+01 0.501E+01 0.125E-04 0.972E-05 0.229E-04
-.981E+02 0.227E+03 -.181E+02 0.129E+03 -.245E+03 0.182E+02 -.307E+02 0.178E+02 -.211E-02 -.870E-04 -.553E-04 0.126E-03
-.194E+03 0.140E+03 -.131E+03 0.206E+03 -.156E+03 0.159E+03 -.125E+02 0.154E+02 -.282E+02 -.380E-04 0.752E-04 -.205E-04
0.123E+03 -.267E+02 -.179E+03 -.123E+03 0.192E+02 0.211E+03 -.823E-01 0.739E+01 -.323E+02 0.324E-04 0.653E-04 -.566E-04
-----------------------------------------------------------------------------------------------
0.303E+02 -.305E+02 0.530E+02 0.284E-13 0.462E-13 -.568E-13 -.303E+02 0.306E+02 -.530E+02 -.366E-03 0.106E-04 0.512E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.02653 9.42844 10.19511 0.336119 0.153625 -0.082447
7.41274 11.68479 9.00239 -0.450399 -0.103324 -0.068423
7.18791 12.76523 9.75957 0.398927 -0.327079 0.211697
4.60972 7.52705 11.49031 -0.152319 -0.186525 0.191886
8.34816 10.59322 9.45959 -0.125965 0.818506 0.238306
4.28818 11.54231 10.26287 -0.034617 0.106118 -0.203782
6.73507 11.43755 8.16228 0.378991 0.214460 0.055172
6.37261 13.45527 9.62646 -0.271838 0.363587 -0.397247
7.76127 12.90932 10.67606 0.222515 0.100200 0.028698
4.77549 6.52739 11.92384 0.036533 0.064965 -0.062239
4.27389 8.20509 12.29406 -0.059499 -0.036397 -0.113253
3.81954 7.43999 10.72080 0.071866 0.070061 0.072522
24.64492 9.98683 9.69048 0.000196 -0.000480 -0.001974
8.74043 10.00567 8.63054 0.111307 -0.285411 -0.280213
9.18947 11.05358 10.00121 0.083427 -0.117648 0.014165
3.24560 11.23245 10.14688 -0.284447 0.000124 0.009898
4.32546 12.47219 10.85193 0.030094 -0.088263 0.074940
4.69543 11.76124 9.25684 -0.087551 -0.086582 0.167428
5.84532 7.97363 10.93752 0.058872 -0.023526 0.120980
7.66100 9.75421 10.39681 -0.346199 -0.527930 -0.009057
5.00777 10.51553 10.93543 0.083988 -0.108481 0.032943
-----------------------------------------------------------------------------------
total drift: -0.010333 0.011569 0.024423
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.9158268287 eV
energy without entropy= -111.9216247341 energy(sigma->0) = -111.91775946
d Force = 0.1683106E-01[ 0.756E-02, 0.261E-01] d Energy = 0.1689514E-01-0.641E-04
d Force = 0.7444783E+01[ 0.753E+01, 0.736E+01] d Ewald = 0.7444651E+01 0.131E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.6446228E-03 (-0.1001426E+00)
number of electron 54.0000046 magnetization 2.0000001
augmentation part 2.4499465 magnetization 0.0446952
free energy = -0.111915176684E+03 energy without entropy= -0.111920974589E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 2) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1722024E-02 (-0.1884135E-02)
number of electron 54.0000046 magnetization 2.0000001
augmentation part 2.4493076 magnetization 0.0447716
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0244
1.0244
free energy = -0.111916898708E+03 energy without entropy= -0.111922696613E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 3) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.1883025E-03 (-0.7667845E-04)
number of electron 54.0000046 magnetization 2.0000001
augmentation part 2.4493417 magnetization 0.0447553
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4348
0.9229 1.9467
free energy = -0.111917087011E+03 energy without entropy= -0.111922884916E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.1509210E-03 (-0.3901368E-04)
number of electron 54.0000046 magnetization 2.0000001
augmentation part 2.4498457 magnetization 0.0446991
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2974
2.2431 0.9475 0.7015
free energy = -0.111916936090E+03 energy without entropy= -0.111922733995E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 5) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.3296325E-03 (-0.7563966E-05)
number of electron 54.0000046 magnetization 2.0000001
augmentation part 2.4497344 magnetization 0.0447243
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2348
2.3223 0.9856 0.9856 0.6458
free energy = -0.111917265722E+03 energy without entropy= -0.111923063628E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.4409338E-04 (-0.2395319E-05)
number of electron 54.0000046 magnetization 2.0000001
augmentation part 2.4495032 magnetization 0.0447312
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2154
2.3804 1.1654 1.1654 0.7210 0.6447
free energy = -0.111917309816E+03 energy without entropy= -0.111923107721E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 7) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1481059E-04 (-0.3009622E-06)
number of electron 54.0000046 magnetization 2.0000001
augmentation part 2.4495244 magnetization 0.0447302
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2239
2.4018 1.2567 1.2567 0.9031 0.9031 0.6217
free energy = -0.111917324626E+03 energy without entropy= -0.111923122531E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 8) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1596679E-04 (-0.1596596E-06)
number of electron 54.0000046 magnetization 2.0000001
augmentation part 2.4495519 magnetization 0.0447290
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2389
2.5131 1.6153 1.2639 0.9776 0.9776 0.7069 0.6178
free energy = -0.111917340593E+03 energy without entropy= -0.111923138498E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 9) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1610690E-04 (-0.4890324E-07)
number of electron 54.0000046 magnetization 2.0000001
augmentation part 2.4495612 magnetization 0.0447275
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2354
2.5555 1.6402 1.4680 0.9670 0.9670 0.9765 0.6916 0.6176
free energy = -0.111917356700E+03 energy without entropy= -0.111923154605E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 10) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.7005861E-05 (-0.1712985E-07)
number of electron 54.0000046 magnetization 2.0000001
augmentation part 2.4495612 magnetization 0.0447275
free energy = -0.111917363706E+03 energy without entropy= -0.111923161611E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0527 2 -58.9884 3 -58.7738 4 -59.5813 5 -59.8783
6 -59.6973 7 -42.1375 8 -42.3555 9 -42.1094 10 -41.8071
11 -41.7552 12 -41.8511 13 -17.0991 14 -42.0980 15 -41.9691
16 -41.9852 17 -41.9900 18 -41.9850 19 -80.5127 20 -80.4656
21 -80.5655
E-fermi : -4.2564 XC(G=0): -0.2559 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6634 1.00000
2 -25.0987 1.00000
3 -25.0212 1.00000
4 -19.5025 1.00000
5 -17.1417 1.00000
6 -16.8350 1.00000
7 -16.5536 1.00000
8 -14.2506 1.00000
9 -12.9546 1.00000
10 -12.0942 1.00000
11 -11.9868 1.00000
12 -11.5380 1.00000
13 -11.1190 1.00000
14 -10.9804 1.00000
15 -10.9285 1.00000
16 -10.6244 1.00000
17 -10.3977 1.00000
18 -9.8912 1.00000
19 -9.2130 1.00000
20 -8.2934 1.00000
21 -7.6769 1.00000
22 -7.5393 1.00000
23 -7.4508 1.00000
24 -7.3193 1.00000
25 -6.9087 1.00000
26 -6.7287 1.00000
27 -6.4251 1.00000
28 -4.4248 1.00000
29 -1.5203 -0.00000
30 -0.5254 -0.00000
31 -0.2919 -0.00000
32 -0.1356 -0.00000
33 -0.0767 -0.00000
34 0.0287 -0.00000
35 0.1852 -0.00000
36 0.2390 -0.00000
37 0.2586 -0.00000
38 0.3007 -0.00000
39 0.3116 -0.00000
40 0.3467 -0.00000
41 0.3857 -0.00000
42 0.4026 -0.00000
43 0.4280 -0.00000
44 0.5031 -0.00000
45 0.5098 -0.00000
46 0.5372 -0.00000
47 0.5576 -0.00000
48 0.5734 -0.00000
49 0.6394 -0.00000
50 0.6462 -0.00000
51 0.6880 -0.00000
52 0.7017 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5508 1.00000
2 -24.9802 1.00000
3 -24.9172 1.00000
4 -19.4829 1.00000
5 -17.1065 1.00000
6 -16.8082 1.00000
7 -16.5257 1.00000
8 -14.1949 1.00000
9 -12.8679 1.00000
10 -12.0620 1.00000
11 -11.9351 1.00000
12 -11.4756 1.00000
13 -11.0220 1.00000
14 -10.9572 1.00000
15 -10.8924 1.00000
16 -10.5930 1.00000
17 -10.3740 1.00000
18 -9.8637 1.00000
19 -9.1505 1.00000
20 -8.0222 1.00000
21 -7.6033 1.00000
22 -7.3076 1.00000
23 -7.2399 1.00000
24 -6.7868 1.00000
25 -6.6742 1.00000
26 -6.3714 1.00000
27 -2.8044 -0.00000
28 -1.3885 -0.00000
29 -0.4489 -0.00000
30 -0.2380 -0.00000
31 -0.0990 -0.00000
32 0.0246 -0.00000
33 0.1231 -0.00000
34 0.2187 -0.00000
35 0.2983 -0.00000
36 0.3114 -0.00000
37 0.3828 -0.00000
38 0.4175 -0.00000
39 0.4579 -0.00000
40 0.4776 -0.00000
41 0.4888 -0.00000
42 0.5225 -0.00000
43 0.5264 -0.00000
44 0.5676 -0.00000
45 0.5765 -0.00000
46 0.6302 -0.00000
47 0.6470 -0.00000
48 0.6972 -0.00000
49 0.7283 -0.00000
50 0.7332 -0.00000
51 0.7506 -0.00000
52 0.7803 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.689 27.478 0.000 -0.001 0.001 0.000 -0.002 0.002
27.478 38.352 0.000 -0.002 0.002 0.001 -0.003 0.003
0.000 0.000 4.366 -0.000 -0.000 8.145 -0.001 -0.000
-0.001 -0.002 -0.000 4.371 0.001 -0.001 8.154 0.002
0.001 0.002 -0.000 0.001 4.365 -0.000 0.002 8.143
0.000 0.001 8.145 -0.001 -0.000 15.205 -0.001 -0.001
-0.002 -0.003 -0.001 8.154 0.002 -0.001 15.221 0.004
0.002 0.003 -0.000 0.002 8.143 -0.001 0.004 15.202
pseudopotential strength for first ion, spin component: 2
19.620 27.382 0.001 0.022 0.007 0.002 0.042 0.013
27.382 38.219 0.001 0.031 0.009 0.003 0.058 0.017
0.001 0.001 4.342 -0.001 -0.001 8.100 -0.001 -0.001
0.022 0.031 -0.001 4.331 -0.003 -0.001 8.080 -0.005
0.007 0.009 -0.001 -0.003 4.341 -0.001 -0.005 8.099
0.002 0.003 8.100 -0.001 -0.001 15.123 -0.003 -0.002
0.042 0.058 -0.001 8.080 -0.005 -0.003 15.086 -0.009
0.013 0.017 -0.001 -0.005 8.099 -0.002 -0.009 15.121
total augmentation occupancy for first ion, spin component: 1
9.963 -5.184 -0.247 2.864 0.453 0.103 -1.024 -0.154
-5.184 3.026 0.162 -1.932 -0.331 -0.064 0.606 0.095
-0.247 0.162 5.373 -0.344 -0.235 -1.746 0.128 0.104
2.864 -1.932 -0.344 2.908 -0.633 0.127 -0.745 0.249
0.453 -0.331 -0.235 -0.633 5.284 0.104 0.250 -1.704
0.103 -0.064 -1.746 0.127 0.104 0.592 -0.048 -0.041
-1.024 0.606 0.128 -0.745 0.250 -0.048 0.228 -0.091
-0.154 0.095 0.104 0.249 -1.704 -0.041 -0.091 0.575
total augmentation occupancy for first ion, spin component: 2
0.599 -0.402 0.009 0.041 0.008 -0.001 0.023 0.006
-0.402 0.368 -0.014 -0.312 -0.072 0.002 0.015 0.003
0.009 -0.014 0.109 0.011 0.002 -0.045 0.001 0.001
0.041 -0.312 0.011 0.653 0.125 0.001 -0.062 -0.005
0.008 -0.072 0.002 0.125 0.142 0.001 -0.003 -0.050
-0.001 0.002 -0.045 0.001 0.001 0.017 -0.001 -0.001
0.023 0.015 0.001 -0.062 -0.003 -0.001 0.009 -0.002
0.006 0.003 0.001 -0.005 -0.050 -0.001 -0.002 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1142.48895 2583.78142 747.04905 166.38116 -637.88499 -527.33053
Hartree 1702.74638 3079.03144 1600.59939 184.51331 -521.71148 -435.17742
E(xc) -214.74362 -214.61796 -215.28527 -0.26126 -0.11770 0.02177
Local -3404.72840 -6225.81751 -2923.74440 -353.11847 1150.06490 958.16513
n-local -88.42700 -89.53119 -94.12015 1.09055 -4.47727 -3.11321
augment 13.80088 14.39776 15.03304 -0.22755 1.33728 0.72344
Kinetic 845.86709 849.87271 866.68113 1.72291 11.88919 6.24758
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.0515703 -1.9391833 -2.8430648 0.1006373 -0.9000760 -0.4632370
in kB -0.2739149 -0.2589096 -0.3795912 0.0134366 -0.1201734 -0.0618490
external PRESSURE = -0.3041386 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.292E+02 0.612E+02 0.119E+03 -.305E+02 -.616E+02 -.120E+03 0.167E+01 0.607E+00 0.119E+01 -.829E-04 -.502E-03 0.716E-03
-.494E+02 -.766E+02 0.171E+03 0.497E+02 0.762E+02 -.172E+03 -.774E+00 0.529E-01 0.627E+00 -.229E-03 -.383E-03 0.324E-03
-.326E+02 -.218E+03 -.226E+02 0.326E+02 0.218E+03 0.231E+02 0.343E+00 -.502E+00 -.112E+00 -.307E-03 -.142E-03 0.326E-03
0.154E+03 0.140E+03 -.863E+02 -.160E+03 -.142E+03 0.894E+02 0.580E+01 0.204E+01 -.292E+01 -.351E-03 -.342E-04 0.616E-03
-.212E+03 -.113E+02 0.989E+02 0.216E+03 0.148E+02 -.103E+03 -.429E+01 -.261E+01 0.406E+01 -.258E-03 -.672E-03 0.412E-03
0.175E+03 -.144E+03 0.465E+02 -.178E+03 0.150E+03 -.496E+02 0.361E+01 -.496E+01 0.293E+01 -.256E-03 -.366E-03 0.748E-03
0.274E+02 -.239E+01 0.794E+02 -.303E+02 0.143E+01 -.834E+02 0.333E+01 0.119E+01 0.412E+01 -.107E-04 -.585E-04 0.639E-04
0.348E+02 -.716E+02 0.101E+02 -.396E+02 0.757E+02 -.112E+02 0.448E+01 -.383E+01 0.674E+00 -.500E-04 0.486E-04 0.695E-04
-.401E+02 -.442E+02 -.560E+02 0.432E+02 0.451E+02 0.608E+02 -.290E+01 -.753E+00 -.484E+01 -.870E-04 -.292E-04 0.151E-03
0.754E+01 0.762E+02 -.360E+02 -.667E+01 -.812E+02 0.381E+02 -.828E+00 0.509E+01 -.222E+01 -.476E-04 0.693E-04 0.704E-04
0.425E+02 -.115E+02 -.662E+02 -.443E+02 0.149E+02 0.702E+02 0.171E+01 -.341E+01 -.409E+01 -.409E-04 -.165E-04 0.984E-04
0.678E+02 0.304E+02 0.348E+02 -.717E+02 -.308E+02 -.386E+02 0.395E+01 0.489E+00 0.380E+01 -.635E-05 -.193E-04 0.197E-03
0.423E+01 0.238E-01 0.271E+00 -.423E+01 -.241E-01 -.271E+00 0.141E-02 0.412E-03 -.194E-03 0.488E-05 -.103E-04 0.973E-05
-.543E+02 0.363E+02 0.668E+02 0.566E+02 -.398E+02 -.715E+02 -.216E+01 0.313E+01 0.447E+01 0.117E-04 -.168E-03 0.404E-04
-.862E+02 -.275E+02 -.244E+02 0.906E+02 0.298E+02 0.272E+02 -.434E+01 -.236E+01 -.278E+01 -.850E-05 -.150E-03 0.102E-03
0.877E+02 -.103E+01 0.125E+02 -.936E+02 -.623E+00 -.131E+02 0.548E+01 0.164E+01 0.590E+00 -.376E-04 -.111E-03 0.203E-03
0.264E+02 -.737E+02 -.351E+02 -.262E+02 0.784E+02 0.382E+02 -.169E+00 -.476E+01 -.300E+01 -.570E-04 -.111E-03 0.200E-03
0.169E+02 -.328E+02 0.677E+02 -.151E+02 0.338E+02 -.726E+02 -.195E+01 -.116E+01 0.502E+01 -.594E-04 -.909E-04 0.160E-03
-.980E+02 0.227E+03 -.189E+02 0.129E+03 -.244E+03 0.191E+02 -.306E+02 0.178E+02 -.103E+00 -.274E-04 -.228E-03 0.784E-03
-.193E+03 0.140E+03 -.131E+03 0.205E+03 -.156E+03 0.160E+03 -.124E+02 0.153E+02 -.283E+02 -.616E-03 -.126E-02 0.116E-02
0.122E+03 -.263E+02 -.177E+03 -.122E+03 0.188E+02 0.209E+03 -.253E+00 0.740E+01 -.321E+02 -.373E-03 -.781E-03 0.151E-02
-----------------------------------------------------------------------------------------------
0.302E+02 -.304E+02 0.530E+02 -.284E-13 -.355E-14 0.853E-13 -.302E+02 0.304E+02 -.530E+02 -.289E-02 -.502E-02 0.796E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.02870 9.42407 10.19509 0.323285 0.157120 -0.097934
7.41724 11.68987 9.00431 -0.462235 -0.307345 -0.254942
7.19202 12.76941 9.75641 0.365759 -0.150122 0.382866
4.60630 7.52477 11.49241 -0.162317 -0.201538 0.205864
8.34955 10.59087 9.45942 -0.159565 0.967849 0.251702
4.28748 11.53990 10.26336 -0.025127 0.127480 -0.234574
6.74078 11.44510 8.15841 0.429745 0.229248 0.125298
6.38019 13.46429 9.61960 -0.255987 0.332433 -0.411739
7.75766 12.91691 10.67892 0.218700 0.076432 -0.012419
4.77224 6.52441 11.92605 0.034257 0.082141 -0.073088
4.26817 8.20071 12.29829 -0.044656 -0.041421 -0.143271
3.81662 7.43652 10.72143 0.089799 0.079140 0.088542
24.64492 9.98686 9.69039 0.000302 -0.000356 -0.001692
8.73833 10.00823 8.62741 0.131838 -0.323137 -0.313211
9.19078 11.04996 10.00175 0.104567 -0.121262 0.008771
3.24677 11.22800 10.15290 -0.346113 -0.009590 0.000746
4.32504 12.46803 10.85324 0.035394 -0.056727 0.090950
4.68743 11.76173 9.25552 -0.069206 -0.082580 0.152570
5.84294 7.97136 10.94149 0.066584 -0.005263 0.126904
7.66273 9.75514 10.39531 -0.397900 -0.593797 0.036743
5.01062 10.51483 10.92927 0.122876 -0.158704 0.071914
-----------------------------------------------------------------------------------
total drift: -0.012519 0.009006 0.018645
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.9173637057 eV
energy without entropy= -111.9231616110 energy(sigma->0) = -111.91929634
d Force = 0.1568098E-02[ 0.562E-04, 0.308E-02] d Energy = 0.1536877E-02 0.312E-04
d Force = 0.3082301E+01[ 0.310E+01, 0.307E+01] d Ewald = 0.3082293E+01 0.771E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 1) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2091813E-01 (-0.1067350E+00)
number of electron 54.0000040 magnetization 2.0000001
augmentation part 2.4502796 magnetization 0.0445867
free energy = -0.111938274832E+03 energy without entropy= -0.111944072737E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2023101E-02 (-0.2272321E-02)
number of electron 54.0000040 magnetization 2.0000001
augmentation part 2.4488420 magnetization 0.0446138
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9864
0.9864
free energy = -0.111940297932E+03 energy without entropy= -0.111946095838E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2131859E-03 (-0.8277619E-04)
number of electron 54.0000040 magnetization 2.0000001
augmentation part 2.4490738 magnetization 0.0445866
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4116
0.9119 1.9112
free energy = -0.111940511118E+03 energy without entropy= -0.111946309024E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.1507204E-03 (-0.4838953E-04)
number of electron 54.0000040 magnetization 2.0000001
augmentation part 2.4495189 magnetization 0.0445442
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2886
2.2487 0.9269 0.6902
free energy = -0.111940360398E+03 energy without entropy= -0.111946158303E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 5) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.3298066E-03 (-0.9474309E-05)
number of electron 54.0000040 magnetization 2.0000001
augmentation part 2.4494089 magnetization 0.0445585
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2457
2.3377 1.0030 1.0030 0.6391
free energy = -0.111940690205E+03 energy without entropy= -0.111946488110E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.4133328E-04 (-0.3535003E-05)
number of electron 54.0000040 magnetization 2.0000001
augmentation part 2.4492622 magnetization 0.0445638
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1953
2.4019 1.1038 1.1038 0.6937 0.6735
free energy = -0.111940731538E+03 energy without entropy= -0.111946529443E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 7) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.5835519E-05 (-0.3617528E-06)
number of electron 54.0000040 magnetization 2.0000001
augmentation part 2.4492622 magnetization 0.0445638
free energy = -0.111940737373E+03 energy without entropy= -0.111946535279E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0383 2 -58.9909 3 -58.7862 4 -59.5734 5 -59.8918
6 -59.6904 7 -42.1806 8 -42.2837 9 -42.1348 10 -41.8204
11 -41.7572 12 -41.8491 13 -17.2170 14 -42.0318 15 -42.0097
16 -41.9742 17 -41.9924 18 -42.0123 19 -80.4862 20 -80.4723
21 -80.5503
E-fermi : -4.2435 XC(G=0): -0.2587 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6419 1.00000
2 -25.0844 1.00000
3 -24.9858 1.00000
4 -19.5196 1.00000
5 -17.1421 1.00000
6 -16.8342 1.00000
7 -16.5522 1.00000
8 -14.2591 1.00000
9 -12.9440 1.00000
10 -12.0838 1.00000
11 -11.9681 1.00000
12 -11.5308 1.00000
13 -11.1157 1.00000
14 -10.9801 1.00000
15 -10.9212 1.00000
16 -10.6151 1.00000
17 -10.3895 1.00000
18 -9.8724 1.00000
19 -9.2301 1.00000
20 -8.3052 1.00000
21 -7.6846 1.00000
22 -7.5391 1.00000
23 -7.4511 1.00000
24 -7.3113 1.00000
25 -6.8970 1.00000
26 -6.7285 1.00000
27 -6.4312 1.00000
28 -4.4119 1.00000
29 -1.5248 -0.00000
30 -0.5329 -0.00000
31 -0.2994 -0.00000
32 -0.1412 -0.00000
33 -0.0757 -0.00000
34 0.0263 -0.00000
35 0.1862 -0.00000
36 0.2394 -0.00000
37 0.2496 -0.00000
38 0.2852 -0.00000
39 0.3163 -0.00000
40 0.3489 -0.00000
41 0.3778 -0.00000
42 0.4113 -0.00000
43 0.4273 -0.00000
44 0.4941 -0.00000
45 0.5026 -0.00000
46 0.5400 -0.00000
47 0.5617 -0.00000
48 0.5798 -0.00000
49 0.6394 -0.00000
50 0.6462 -0.00000
51 0.6852 -0.00000
52 0.7081 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5287 1.00000
2 -24.9661 1.00000
3 -24.8824 1.00000
4 -19.5004 1.00000
5 -17.1071 1.00000
6 -16.8074 1.00000
7 -16.5244 1.00000
8 -14.2046 1.00000
9 -12.8570 1.00000
10 -12.0487 1.00000
11 -11.9195 1.00000
12 -11.4688 1.00000
13 -11.0225 1.00000
14 -10.9544 1.00000
15 -10.8864 1.00000
16 -10.5844 1.00000
17 -10.3663 1.00000
18 -9.8436 1.00000
19 -9.1688 1.00000
20 -8.0339 1.00000
21 -7.6074 1.00000
22 -7.3094 1.00000
23 -7.2337 1.00000
24 -6.7744 1.00000
25 -6.6744 1.00000
26 -6.3777 1.00000
27 -2.7904 -0.00000
28 -1.3918 -0.00000
29 -0.4529 -0.00000
30 -0.2442 -0.00000
31 -0.1055 -0.00000
32 0.0200 -0.00000
33 0.1212 -0.00000
34 0.2079 -0.00000
35 0.2923 -0.00000
36 0.3023 -0.00000
37 0.3927 -0.00000
38 0.4090 -0.00000
39 0.4506 -0.00000
40 0.4722 -0.00000
41 0.4869 -0.00000
42 0.5110 -0.00000
43 0.5271 -0.00000
44 0.5616 -0.00000
45 0.5716 -0.00000
46 0.6336 -0.00000
47 0.6400 -0.00000
48 0.6827 -0.00000
49 0.7170 -0.00000
50 0.7375 -0.00000
51 0.7555 -0.00000
52 0.7784 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.688 27.476 0.000 -0.001 0.001 0.000 -0.002 0.003
27.476 38.349 0.000 -0.002 0.002 0.001 -0.003 0.004
0.000 0.000 4.365 -0.000 -0.000 8.144 -0.001 -0.000
-0.001 -0.002 -0.000 4.370 0.001 -0.001 8.153 0.002
0.001 0.002 -0.000 0.001 4.365 -0.000 0.002 8.143
0.000 0.001 8.144 -0.001 -0.000 15.204 -0.001 -0.001
-0.002 -0.003 -0.001 8.153 0.002 -0.001 15.221 0.004
0.003 0.004 -0.000 0.002 8.143 -0.001 0.004 15.201
pseudopotential strength for first ion, spin component: 2
19.619 27.380 0.001 0.022 0.007 0.002 0.042 0.013
27.380 38.216 0.002 0.031 0.010 0.003 0.058 0.018
0.001 0.002 4.342 -0.001 -0.001 8.100 -0.001 -0.001
0.022 0.031 -0.001 4.331 -0.003 -0.001 8.080 -0.005
0.007 0.010 -0.001 -0.003 4.341 -0.001 -0.005 8.099
0.002 0.003 8.100 -0.001 -0.001 15.122 -0.003 -0.002
0.042 0.058 -0.001 8.080 -0.005 -0.003 15.085 -0.009
0.013 0.018 -0.001 -0.005 8.099 -0.002 -0.009 15.121
total augmentation occupancy for first ion, spin component: 1
10.001 -5.206 -0.193 2.860 0.499 0.082 -1.023 -0.172
-5.206 3.037 0.130 -1.930 -0.359 -0.052 0.605 0.105
-0.193 0.130 5.353 -0.336 -0.223 -1.739 0.126 0.100
2.860 -1.930 -0.336 2.908 -0.629 0.125 -0.745 0.248
0.499 -0.359 -0.223 -0.629 5.351 0.100 0.249 -1.729
0.082 -0.052 -1.739 0.125 0.100 0.589 -0.047 -0.040
-1.023 0.605 0.126 -0.745 0.249 -0.047 0.228 -0.090
-0.172 0.105 0.100 0.248 -1.729 -0.040 -0.090 0.585
total augmentation occupancy for first ion, spin component: 2
0.599 -0.402 0.010 0.040 0.009 -0.002 0.023 0.006
-0.402 0.367 -0.016 -0.311 -0.072 0.002 0.014 0.003
0.010 -0.016 0.109 0.014 0.003 -0.045 0.001 0.001
0.040 -0.311 0.014 0.652 0.125 0.001 -0.062 -0.005
0.009 -0.072 0.003 0.125 0.142 0.001 -0.003 -0.050
-0.002 0.002 -0.045 0.001 0.001 0.017 -0.001 -0.001
0.023 0.014 0.001 -0.062 -0.003 -0.001 0.009 -0.002
0.006 0.003 0.001 -0.005 -0.050 -0.001 -0.002 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1141.30067 2583.10867 745.07242 168.26107 -638.84395 -525.05628
Hartree 1701.40375 3078.77015 1598.67211 185.75467 -522.88222 -434.54336
E(xc) -214.74282 -214.59979 -215.26700 -0.26481 -0.11901 0.02749
Local -3402.28326 -6224.91296 -2919.79062 -356.09233 1152.23465 955.58798
n-local -88.26877 -89.56773 -94.15293 1.13364 -4.45185 -3.12168
augment 13.79739 14.39937 15.04973 -0.23442 1.33317 0.71806
Kinetic 845.78893 849.76556 866.57285 1.61378 11.93541 6.10376
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.0599644 -2.0925647 -2.8993027 0.1715988 -0.7937976 -0.2840384
in kB -0.2750357 -0.2793883 -0.3870998 0.0229110 -0.1059837 -0.0379233
external PRESSURE = -0.3138413 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.295E+02 0.623E+02 0.119E+03 -.307E+02 -.627E+02 -.120E+03 0.146E+01 0.417E+00 0.120E+01 0.685E-03 0.402E-02 -.312E-04
-.487E+02 -.763E+02 0.171E+03 0.490E+02 0.759E+02 -.171E+03 -.647E+00 0.673E-01 0.702E+00 0.509E-02 0.459E-02 -.324E-02
-.327E+02 -.218E+03 -.230E+02 0.326E+02 0.218E+03 0.235E+02 0.170E+00 -.384E+00 -.152E+00 0.789E-02 0.324E-02 -.251E-02
0.154E+03 0.140E+03 -.860E+02 -.160E+03 -.142E+03 0.890E+02 0.580E+01 0.207E+01 -.293E+01 -.130E-02 -.131E-02 0.199E-02
-.211E+03 -.114E+02 0.979E+02 0.215E+03 0.148E+02 -.102E+03 -.429E+01 -.283E+01 0.392E+01 0.415E-02 0.756E-02 -.111E-02
0.175E+03 -.144E+03 0.462E+02 -.178E+03 0.149E+03 -.493E+02 0.359E+01 -.499E+01 0.295E+01 0.962E-03 0.184E-03 0.480E-03
0.272E+02 -.263E+01 0.797E+02 -.302E+02 0.165E+01 -.838E+02 0.334E+01 0.118E+01 0.419E+01 0.100E-02 0.106E-02 -.493E-03
0.344E+02 -.713E+02 0.105E+02 -.389E+02 0.753E+02 -.115E+02 0.437E+01 -.378E+01 0.708E+00 0.952E-03 0.938E-03 -.584E-03
-.397E+02 -.443E+02 -.561E+02 0.429E+02 0.452E+02 0.610E+02 -.287E+01 -.791E+00 -.488E+01 0.123E-02 0.469E-03 -.307E-03
0.747E+01 0.763E+02 -.359E+02 -.659E+01 -.814E+02 0.381E+02 -.844E+00 0.512E+01 -.223E+01 -.399E-03 -.328E-03 0.422E-03
0.426E+02 -.116E+02 -.661E+02 -.444E+02 0.150E+02 0.701E+02 0.171E+01 -.342E+01 -.409E+01 -.529E-03 0.160E-03 0.680E-03
0.677E+02 0.303E+02 0.350E+02 -.716E+02 -.307E+02 -.387E+02 0.394E+01 0.483E+00 0.382E+01 -.712E-03 -.251E-03 0.251E-03
0.423E+01 0.231E-01 0.271E+00 -.423E+01 -.234E-01 -.271E+00 0.139E-02 0.415E-03 -.189E-03 -.464E-04 0.693E-05 0.946E-05
-.539E+02 0.362E+02 0.665E+02 0.561E+02 -.394E+02 -.711E+02 -.209E+01 0.308E+01 0.439E+01 0.899E-03 0.942E-03 -.552E-03
-.864E+02 -.272E+02 -.245E+02 0.909E+02 0.294E+02 0.273E+02 -.440E+01 -.234E+01 -.280E+01 0.595E-03 0.122E-02 -.394E-04
0.877E+02 -.891E+00 0.121E+02 -.935E+02 -.762E+00 -.126E+02 0.547E+01 0.165E+01 0.549E+00 -.236E-04 0.359E-03 0.402E-04
0.264E+02 -.736E+02 -.353E+02 -.262E+02 0.784E+02 0.385E+02 -.173E+00 -.476E+01 -.303E+01 0.133E-03 0.311E-03 0.204E-03
0.171E+02 -.329E+02 0.679E+02 -.152E+02 0.340E+02 -.729E+02 -.194E+01 -.118E+01 0.508E+01 0.415E-03 0.354E-03 -.387E-03
-.974E+02 0.226E+03 -.198E+02 0.128E+03 -.244E+03 0.202E+02 -.304E+02 0.178E+02 -.252E+00 0.210E-02 -.750E-03 0.450E-02
-.194E+03 0.140E+03 -.130E+03 0.206E+03 -.156E+03 0.158E+03 -.126E+02 0.154E+02 -.280E+02 -.537E-03 0.652E-03 -.917E-03
0.122E+03 -.265E+02 -.176E+03 -.122E+03 0.190E+02 0.208E+03 -.315E+00 0.737E+01 -.320E+02 0.529E-02 0.198E-02 -.385E-02
-----------------------------------------------------------------------------------------------
0.307E+02 -.301E+02 0.528E+02 -.284E-13 -.178E-13 0.853E-13 -.308E+02 0.301E+02 -.528E+02 0.279E-01 0.254E-01 -.544E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.03311 9.42121 10.19434 0.182442 0.065801 -0.083151
7.41797 11.69228 9.00420 -0.332949 -0.269573 -0.139390
7.19852 12.77215 9.75633 0.075794 0.079718 0.305513
4.60195 7.52117 11.49586 -0.097557 -0.123068 0.134270
8.34966 10.59587 9.46113 -0.166419 0.640926 0.031362
4.28664 11.53863 10.26207 -0.075525 0.052086 -0.131438
6.74923 11.45376 8.15576 0.356740 0.197594 0.055272
6.38529 13.47508 9.61022 -0.066005 0.171931 -0.368034
7.75595 12.92448 10.68147 0.252643 0.050456 0.012756
4.76950 6.52226 11.92754 0.036344 0.033844 -0.050550
4.26255 8.19636 12.30114 -0.044795 -0.030335 -0.133750
3.81460 7.43391 10.72268 0.085463 0.076309 0.089934
24.64491 9.98689 9.69030 0.000300 -0.000194 -0.001445
8.73736 10.00819 8.62221 0.058289 -0.184413 -0.127295
9.19277 11.04572 10.00231 0.141037 -0.069971 0.055860
3.24529 11.22383 10.15846 -0.323948 0.001967 -0.004328
4.32491 12.46377 10.85512 0.039146 -0.029944 0.093132
4.67953 11.76156 9.25543 -0.025828 -0.061591 0.064497
5.84123 7.96924 10.94609 0.041810 0.023243 0.120824
7.66138 9.75160 10.39419 -0.239950 -0.494694 0.011147
5.01416 10.51302 10.92412 0.102968 -0.130093 0.064813
-----------------------------------------------------------------------------------
total drift: -0.012470 0.005674 0.013619
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.9407373734 eV
energy without entropy= -111.9465352787 energy(sigma->0) = -111.94267001
d Force = 0.2342220E-01[ 0.192E-01, 0.276E-01] d Energy = 0.2337367E-01 0.485E-04
d Force = 0.3837602E+01[ 0.385E+01, 0.383E+01] d Ewald = 0.3837610E+01-0.776E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.023374 1 .order -0.023422 -0.027648 -0.019196
(g-gl).g = 0.967E-01 g.g = 0.180E+00 gl.gl = 0.158E+00
g(Force) = 0.180E+00 g(Stress)= 0.000E+00 ortho = 0.553E-03
gamma = 0.61159
trial = 0.15356
opt step = 0.55158 (harmonic = 0.50233) maximal distance =0.03874811
next E = -111.964769 (d E = -0.04741)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.9186251E-02 (-0.7166789E+00)
number of electron 54.0000005 magnetization 2.0000001
augmentation part 2.4505773 magnetization 0.0442163
free energy = -0.111949917789E+03 energy without entropy= -0.111955715694E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1131467E-01 (-0.1534528E-01)
number of electron 54.0000005 magnetization 2.0000001
augmentation part 2.4476621 magnetization 0.0442421
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9902
0.9902
free energy = -0.111961232463E+03 energy without entropy= -0.111967030368E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 3) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.5350245E-04 (-0.4966015E-03)
number of electron 54.0000005 magnetization 2.0000001
augmentation part 2.4479279 magnetization 0.0442012
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3986
0.9226 1.8746
free energy = -0.111961285965E+03 energy without entropy= -0.111967083870E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.3495388E-03 (-0.3113606E-03)
number of electron 54.0000005 magnetization 2.0000001
augmentation part 2.4488655 magnetization 0.0441362
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2901
2.2371 0.9431 0.6902
free energy = -0.111960936426E+03 energy without entropy= -0.111966734332E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1154097E-02 (-0.5839083E-04)
number of electron 54.0000005 magnetization 2.0000001
augmentation part 2.4486470 magnetization 0.0441668
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2620
2.3499 1.0302 1.0302 0.6378
free energy = -0.111962090523E+03 energy without entropy= -0.111967888429E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1649109E-03 (-0.2341110E-04)
number of electron 54.0000005 magnetization 2.0000001
augmentation part 2.4483163 magnetization 0.0441777
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1947
2.4053 1.1078 1.1078 0.6764 0.6764
free energy = -0.111962255434E+03 energy without entropy= -0.111968053339E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 7) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3212857E-04 (-0.2136393E-05)
number of electron 54.0000005 magnetization 2.0000001
augmentation part 2.4483707 magnetization 0.0441746
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2328
2.4036 1.1972 1.1972 0.9866 0.9866 0.6260
free energy = -0.111962287563E+03 energy without entropy= -0.111968085468E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 8) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.5499359E-04 (-0.2631155E-05)
number of electron 54.0000005 magnetization 2.0000001
augmentation part 2.4484167 magnetization 0.0441813
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2282
2.5182 1.6990 1.2010 0.9274 0.9274 0.6952 0.6288
free energy = -0.111962342556E+03 energy without entropy= -0.111968140462E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 9) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.5657210E-04 (-0.3348946E-06)
number of electron 54.0000005 magnetization 2.0000001
augmentation part 2.4484163 magnetization 0.0441821
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2050
2.5617 1.7280 1.3090 0.8972 0.8972 0.9056 0.7180 0.6235
free energy = -0.111962399128E+03 energy without entropy= -0.111968197034E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 10) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3338079E-04 (-0.3240739E-06)
number of electron 54.0000005 magnetization 2.0000001
augmentation part 2.4484135 magnetization 0.0441795
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2234
2.5759 1.7836 1.4831 0.9658 0.9658 1.0254 0.9261 0.6215 0.6635
free energy = -0.111962432509E+03 energy without entropy= -0.111968230415E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 11) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.4834249E-04 (-0.1659725E-06)
number of electron 54.0000005 magnetization 2.0000001
augmentation part 2.4483985 magnetization 0.0441813
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2953
2.6056 2.3273 1.7322 0.9591 0.9591 1.2480 1.0019 0.8447 0.6250 0.6497
free energy = -0.111962480852E+03 energy without entropy= -0.111968278757E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 12) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.5579625E-04 (-0.2416995E-06)
number of electron 54.0000005 magnetization 2.0000001
augmentation part 2.4483904 magnetization 0.0441841
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3750
3.5950 2.5690 1.7336 1.3202 0.9888 0.9888 0.9593 0.9593 0.7489 0.6228
0.6394
free energy = -0.111962536648E+03 energy without entropy= -0.111968334553E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 13) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2788774E-04 (-0.1621070E-06)
number of electron 54.0000005 magnetization 2.0000001
augmentation part 2.4483883 magnetization 0.0441851
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4153
4.3143 2.5755 1.6513 1.4590 1.1394 1.1394 0.9717 0.9717 0.8410 0.6880
0.6165 0.6165
free energy = -0.111962564536E+03 energy without entropy= -0.111968362441E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 14) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2089946E-04 (-0.6920752E-07)
number of electron 54.0000005 magnetization 2.0000001
augmentation part 2.4483947 magnetization 0.0441855
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4783
5.1059 2.5475 1.7695 1.7695 0.9841 0.9841 1.1758 1.1349 0.9075 0.9075
0.6867 0.6227 0.6227
free energy = -0.111962585435E+03 energy without entropy= -0.111968383340E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 15) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1480375E-04 (-0.5540683E-07)
number of electron 54.0000005 magnetization 2.0000001
augmentation part 2.4483969 magnetization 0.0441859
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5304
5.7814 2.5919 2.2008 1.5302 1.3675 1.1918 1.1918 0.9832 0.9832 0.8477
0.8477 0.6688 0.6195 0.6195
free energy = -0.111962600239E+03 energy without entropy= -0.111968398144E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 16) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.9553875E-05 (-0.2476250E-07)
number of electron 54.0000005 magnetization 2.0000001
augmentation part 2.4483969 magnetization 0.0441859
free energy = -0.111962609793E+03 energy without entropy= -0.111968407698E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9973 2 -59.0033 3 -58.8232 4 -59.5435 5 -59.9317
6 -59.6705 7 -42.2971 8 -42.1066 9 -42.2057 10 -41.8449
11 -41.7520 12 -41.8323 13 -17.1157 14 -41.8728 15 -42.1201
16 -41.9406 17 -41.9950 18 -42.0812 19 -80.4110 20 -80.4869
21 -80.5098
E-fermi : -4.2053 XC(G=0): -0.2678 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5870 1.00000
2 -25.0447 1.00000
3 -24.8845 1.00000
4 -19.5687 1.00000
5 -17.1391 1.00000
6 -16.8297 1.00000
7 -16.5448 1.00000
8 -14.2846 1.00000
9 -12.9158 1.00000
10 -12.0616 1.00000
11 -11.9161 1.00000
12 -11.5103 1.00000
13 -11.1136 1.00000
14 -10.9724 1.00000
15 -10.8933 1.00000
16 -10.5826 1.00000
17 -10.3616 1.00000
18 -9.8347 1.00000
19 -9.2623 1.00000
20 -8.3355 1.00000
21 -7.6989 1.00000
22 -7.5383 1.00000
23 -7.4484 1.00000
24 -7.2843 1.00000
25 -6.8575 1.00000
26 -6.7373 1.00000
27 -6.4366 1.00000
28 -4.3737 1.00000
29 -1.5413 -0.00000
30 -0.5329 -0.00000
31 -0.2938 -0.00000
32 -0.1440 -0.00000
33 -0.0796 -0.00000
34 0.0267 -0.00000
35 0.1698 -0.00000
36 0.2380 -0.00000
37 0.2521 -0.00000
38 0.2828 -0.00000
39 0.3113 -0.00000
40 0.3477 -0.00000
41 0.3786 -0.00000
42 0.3981 -0.00000
43 0.4124 -0.00000
44 0.4798 -0.00000
45 0.4961 -0.00000
46 0.5292 -0.00000
47 0.5533 -0.00000
48 0.5693 -0.00000
49 0.6113 -0.00000
50 0.6453 -0.00000
51 0.6759 -0.00000
52 0.6941 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4724 1.00000
2 -24.9271 1.00000
3 -24.7821 1.00000
4 -19.5505 1.00000
5 -17.1046 1.00000
6 -16.8030 1.00000
7 -16.5172 1.00000
8 -14.2336 1.00000
9 -12.8283 1.00000
10 -12.0210 1.00000
11 -11.8733 1.00000
12 -11.4495 1.00000
13 -11.0379 1.00000
14 -10.9317 1.00000
15 -10.8622 1.00000
16 -10.5537 1.00000
17 -10.3394 1.00000
18 -9.8016 1.00000
19 -9.2047 1.00000
20 -8.0669 1.00000
21 -7.6102 1.00000
22 -7.3114 1.00000
23 -7.2103 1.00000
24 -6.7328 1.00000
25 -6.6841 1.00000
26 -6.3834 1.00000
27 -2.7531 -0.00000
28 -1.4046 -0.00000
29 -0.4690 -0.00000
30 -0.2327 -0.00000
31 -0.1095 -0.00000
32 0.0167 -0.00000
33 0.1156 -0.00000
34 0.2057 -0.00000
35 0.2886 -0.00000
36 0.3053 -0.00000
37 0.3777 -0.00000
38 0.4167 -0.00000
39 0.4417 -0.00000
40 0.4667 -0.00000
41 0.4793 -0.00000
42 0.5153 -0.00000
43 0.5212 -0.00000
44 0.5585 -0.00000
45 0.5727 -0.00000
46 0.6154 -0.00000
47 0.6492 -0.00000
48 0.6642 -0.00000
49 0.7127 -0.00000
50 0.7304 -0.00000
51 0.7532 -0.00000
52 0.7729 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.684 27.470 0.000 -0.002 0.002 0.000 -0.002 0.004
27.470 38.340 0.000 -0.002 0.003 0.001 -0.003 0.006
0.000 0.000 4.365 -0.000 -0.000 8.143 -0.000 -0.000
-0.002 -0.002 -0.000 4.370 0.001 -0.000 8.152 0.002
0.002 0.003 -0.000 0.001 4.364 -0.000 0.002 8.142
0.000 0.001 8.143 -0.000 -0.000 15.202 -0.001 -0.001
-0.002 -0.003 -0.000 8.152 0.002 -0.001 15.218 0.004
0.004 0.006 -0.000 0.002 8.142 -0.001 0.004 15.200
pseudopotential strength for first ion, spin component: 2
19.615 27.374 0.001 0.022 0.007 0.002 0.041 0.014
27.374 38.208 0.002 0.031 0.010 0.003 0.058 0.019
0.001 0.002 4.341 -0.001 -0.001 8.099 -0.001 -0.001
0.022 0.031 -0.001 4.330 -0.003 -0.001 8.079 -0.005
0.007 0.010 -0.001 -0.003 4.341 -0.001 -0.005 8.100
0.002 0.003 8.099 -0.001 -0.001 15.120 -0.003 -0.002
0.041 0.058 -0.001 8.079 -0.005 -0.003 15.084 -0.009
0.014 0.019 -0.001 -0.005 8.100 -0.002 -0.009 15.121
total augmentation occupancy for first ion, spin component: 1
10.105 -5.266 -0.052 2.848 0.626 0.027 -1.020 -0.221
-5.266 3.068 0.044 -1.922 -0.434 -0.021 0.603 0.134
-0.052 0.044 5.303 -0.313 -0.193 -1.720 0.118 0.089
2.848 -1.922 -0.313 2.907 -0.617 0.118 -0.745 0.243
0.626 -0.434 -0.193 -0.617 5.532 0.089 0.245 -1.797
0.027 -0.021 -1.720 0.118 0.089 0.582 -0.044 -0.036
-1.020 0.603 0.118 -0.745 0.245 -0.044 0.228 -0.089
-0.221 0.134 0.089 0.243 -1.797 -0.036 -0.089 0.611
total augmentation occupancy for first ion, spin component: 2
0.599 -0.402 0.013 0.037 0.011 -0.002 0.024 0.005
-0.402 0.367 -0.021 -0.307 -0.074 0.003 0.014 0.004
0.013 -0.021 0.108 0.020 0.005 -0.044 0.001 0.001
0.037 -0.307 0.020 0.649 0.125 0.001 -0.062 -0.005
0.011 -0.074 0.005 0.125 0.144 0.001 -0.003 -0.051
-0.002 0.003 -0.044 0.001 0.001 0.017 -0.001 -0.001
0.024 0.014 0.001 -0.062 -0.003 -0.001 0.009 -0.002
0.005 0.004 0.001 -0.005 -0.051 -0.001 -0.002 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1138.23178 2581.13159 740.06842 173.01748 -641.21340 -519.30850
Hartree 1697.85308 3077.92431 1593.70186 188.95318 -525.84503 -432.91518
E(xc) -214.73759 -214.54958 -215.21599 -0.27393 -0.12269 0.04128
Local -3395.85180 -6222.18067 -2909.65989 -363.70035 1157.68067 949.03066
n-local -87.83774 -89.64644 -94.23502 1.24925 -4.39526 -3.12726
augment 13.78929 14.40474 15.09420 -0.25091 1.32233 0.70387
Kinetic 845.57520 849.48387 866.26767 1.35273 12.05820 5.73221
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.0336219 -2.4880230 -3.0346038 0.3474488 -0.5151748 0.1570821
in kB -0.2715186 -0.3321878 -0.4051645 0.0463896 -0.0687834 0.0209728
external PRESSURE = -0.3362903 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.302E+02 0.652E+02 0.119E+03 -.313E+02 -.653E+02 -.120E+03 0.859E+00 -.682E-01 0.124E+01 -.985E-05 0.447E-05 0.444E-04
-.469E+02 -.754E+02 0.169E+03 0.472E+02 0.751E+02 -.170E+03 -.318E+00 0.119E+00 0.899E+00 0.421E-04 -.243E-04 -.211E-04
-.330E+02 -.218E+03 -.240E+02 0.326E+02 0.218E+03 0.244E+02 -.258E+00 -.901E-01 -.259E+00 0.683E-04 0.111E-03 -.148E-04
0.153E+03 0.138E+03 -.851E+02 -.159E+03 -.140E+03 0.880E+02 0.580E+01 0.216E+01 -.294E+01 -.963E-04 0.796E-04 0.556E-04
-.210E+03 -.116E+02 0.951E+02 0.214E+03 0.148E+02 -.992E+02 -.429E+01 -.336E+01 0.355E+01 -.315E-04 -.738E-04 0.722E-04
0.175E+03 -.144E+03 0.456E+02 -.178E+03 0.149E+03 -.485E+02 0.354E+01 -.507E+01 0.301E+01 -.140E-04 -.293E-04 -.534E-05
0.269E+02 -.326E+01 0.804E+02 -.301E+02 0.224E+01 -.849E+02 0.337E+01 0.114E+01 0.439E+01 0.265E-05 -.227E-06 -.181E-04
0.334E+02 -.707E+02 0.114E+02 -.371E+02 0.741E+02 -.124E+02 0.408E+01 -.362E+01 0.784E+00 -.787E-05 0.605E-04 -.624E-05
-.387E+02 -.446E+02 -.565E+02 0.418E+02 0.455E+02 0.616E+02 -.278E+01 -.889E+00 -.498E+01 0.379E-04 0.462E-04 0.358E-04
0.731E+01 0.765E+02 -.358E+02 -.638E+01 -.818E+02 0.381E+02 -.888E+00 0.519E+01 -.224E+01 -.181E-04 0.578E-04 -.984E-06
0.428E+02 -.118E+02 -.659E+02 -.446E+02 0.152E+02 0.699E+02 0.174E+01 -.342E+01 -.410E+01 0.895E-05 0.275E-05 -.211E-04
0.674E+02 0.301E+02 0.353E+02 -.713E+02 -.305E+02 -.390E+02 0.392E+01 0.467E+00 0.386E+01 0.197E-04 0.332E-04 0.333E-04
0.423E+01 0.214E-01 0.271E+00 -.423E+01 -.217E-01 -.272E+00 0.132E-02 0.433E-03 -.189E-03 0.330E-05 0.986E-06 0.418E-05
-.529E+02 0.357E+02 0.660E+02 0.547E+02 -.385E+02 -.698E+02 -.193E+01 0.294E+01 0.417E+01 0.187E-04 0.552E-05 -.784E-05
-.868E+02 -.262E+02 -.247E+02 0.916E+02 0.285E+02 0.277E+02 -.457E+01 -.226E+01 -.286E+01 0.419E-04 0.900E-05 0.801E-05
0.877E+02 -.539E+00 0.110E+02 -.934E+02 -.111E+01 -.115E+02 0.543E+01 0.169E+01 0.444E+00 0.333E-04 -.181E-06 0.430E-05
0.262E+02 -.734E+02 -.359E+02 -.260E+02 0.782E+02 0.391E+02 -.184E+00 -.475E+01 -.310E+01 0.982E-06 -.765E-05 -.850E-05
0.174E+02 -.331E+02 0.683E+02 -.154E+02 0.343E+02 -.737E+02 -.190E+01 -.123E+01 0.523E+01 -.157E-04 -.926E-05 0.252E-04
-.959E+02 0.224E+03 -.222E+02 0.126E+03 -.242E+03 0.230E+02 -.300E+02 0.175E+02 -.638E+00 -.177E-03 0.207E-03 0.709E-04
-.196E+03 0.140E+03 -.127E+03 0.210E+03 -.155E+03 0.154E+03 -.133E+02 0.154E+02 -.273E+02 -.145E-03 -.133E-03 0.694E-04
0.121E+03 -.270E+02 -.172E+03 -.121E+03 0.196E+02 0.204E+03 -.464E+00 0.731E+01 -.316E+02 -.354E-05 -.182E-03 -.594E-04
-----------------------------------------------------------------------------------------------
0.322E+02 -.292E+02 0.524E+02 -.156E-12 -.107E-13 -.114E-12 -.322E+02 0.292E+02 -.524E+02 -.241E-03 0.158E-03 0.260E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.04452 9.41379 10.19240 -0.226725 -0.167252 -0.034968
7.41985 11.69854 9.00390 -0.004677 -0.163905 0.163518
7.21537 12.77924 9.75613 -0.621217 0.648735 0.092548
4.59067 7.51185 11.50482 0.061259 0.072157 -0.047026
8.34993 10.60884 9.46556 -0.202449 -0.172350 -0.506923
4.28448 11.53532 10.25873 -0.209139 -0.151465 0.144530
6.77113 11.47621 8.14891 0.170420 0.117415 -0.133744
6.39850 13.50304 9.58591 0.389580 -0.223143 -0.244190
7.75152 12.94410 10.68808 0.333336 -0.015967 0.071816
4.76239 6.51670 11.93143 0.043430 -0.093947 0.007904
4.24801 8.18509 12.30851 -0.045164 -0.002777 -0.108351
3.80935 7.42714 10.72590 0.075598 0.067852 0.094520
24.64490 9.98695 9.69007 0.000910 -0.000558 -0.000897
8.73486 10.00810 8.60871 -0.108228 0.148909 0.318256
9.19793 11.03474 10.00377 0.239481 0.059287 0.177054
3.24145 11.21302 10.17288 -0.259785 0.032331 -0.018164
4.32458 12.45273 10.85998 0.049858 0.036777 0.098728
4.65907 11.76113 9.25520 0.083434 -0.006688 -0.169129
5.83680 7.96372 10.95803 -0.015841 0.100855 0.093317
7.65787 9.74241 10.39130 0.192281 -0.235709 -0.044715
5.02334 10.50830 10.91076 0.053638 -0.050557 0.045915
-----------------------------------------------------------------------------------
total drift: -0.025265 0.013496 0.001841
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.9626097927 eV
energy without entropy= -111.9684076981 energy(sigma->0) = -111.96454243
d Force = 0.2200439E-01[-0.574E-02, 0.498E-01] d Energy = 0.2187242E-01 0.132E-03
d Force = 0.1004982E+02[ 0.101E+02, 0.998E+01] d Ewald = 0.1004995E+02-0.127E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1463389E-01 (-0.1848589E+00)
number of electron 53.9999990 magnetization 2.0000001
augmentation part 2.4478182 magnetization 0.0442095
free energy = -0.111977234131E+03 energy without entropy= -0.111983032037E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3392379E-02 (-0.3814500E-02)
number of electron 53.9999990 magnetization 2.0000001
augmentation part 2.4461755 magnetization 0.0442590
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9954
0.9954
free energy = -0.111980626510E+03 energy without entropy= -0.111986424415E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2751803E-03 (-0.1103692E-03)
number of electron 53.9999990 magnetization 2.0000001
augmentation part 2.4463098 magnetization 0.0442381
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4021
0.9279 1.8762
free energy = -0.111980901690E+03 energy without entropy= -0.111986699596E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 4) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) : 0.2115691E-03 (-0.6091387E-04)
number of electron 53.9999990 magnetization 2.0000001
augmentation part 2.4467276 magnetization 0.0442326
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3155
2.2589 1.0039 0.6837
free energy = -0.111980690121E+03 energy without entropy= -0.111986488027E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4982964E-03 (-0.1280492E-04)
number of electron 53.9999990 magnetization 2.0000001
augmentation part 2.4466446 magnetization 0.0442358
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2608
2.3398 1.0323 1.0323 0.6385
free energy = -0.111981188418E+03 energy without entropy= -0.111986986323E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.5305331E-04 (-0.2340029E-05)
number of electron 53.9999990 magnetization 2.0000001
augmentation part 2.4465434 magnetization 0.0442394
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2740
2.4364 1.2810 1.2810 0.7267 0.6448
free energy = -0.111981241471E+03 energy without entropy= -0.111987039376E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 7) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.5018553E-05 (-0.5503339E-06)
number of electron 53.9999990 magnetization 2.0000001
augmentation part 2.4465434 magnetization 0.0442394
free energy = -0.111981246490E+03 energy without entropy= -0.111987044395E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9816 2 -59.0156 3 -58.8394 4 -59.5377 5 -59.9445
6 -59.6743 7 -42.3292 8 -42.1573 9 -42.1927 10 -41.8453
11 -41.7606 12 -41.8420 13 -16.4715 14 -41.8823 15 -42.0807
16 -41.9348 17 -41.9872 18 -42.0732 19 -80.3919 20 -80.4758
21 -80.4979
E-fermi : -4.1950 XC(G=0): -0.2632 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5608 1.00000
2 -25.0115 1.00000
3 -24.8550 1.00000
4 -19.5598 1.00000
5 -17.1367 1.00000
6 -16.8285 1.00000
7 -16.5511 1.00000
8 -14.2900 1.00000
9 -12.9024 1.00000
10 -12.0530 1.00000
11 -11.9130 1.00000
12 -11.4931 1.00000
13 -11.0996 1.00000
14 -10.9599 1.00000
15 -10.8813 1.00000
16 -10.5731 1.00000
17 -10.3521 1.00000
18 -9.8139 1.00000
19 -9.2885 1.00000
20 -8.3460 1.00000
21 -7.7111 1.00000
22 -7.5384 1.00000
23 -7.4410 1.00000
24 -7.2792 1.00000
25 -6.8489 1.00000
26 -6.7206 1.00000
27 -6.4373 1.00000
28 -4.3634 1.00000
29 -1.5871 -0.00000
30 -0.5430 -0.00000
31 -0.3028 -0.00000
32 -0.1406 -0.00000
33 -0.0791 -0.00000
34 0.0288 -0.00000
35 0.1781 -0.00000
36 0.2365 -0.00000
37 0.2497 -0.00000
38 0.2857 -0.00000
39 0.3219 -0.00000
40 0.3511 -0.00000
41 0.3763 -0.00000
42 0.4041 -0.00000
43 0.4219 -0.00000
44 0.4834 -0.00000
45 0.4998 -0.00000
46 0.5372 -0.00000
47 0.5617 -0.00000
48 0.5809 -0.00000
49 0.6340 -0.00000
50 0.6454 -0.00000
51 0.6865 -0.00000
52 0.7135 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4463 1.00000
2 -24.8935 1.00000
3 -24.7527 1.00000
4 -19.5420 1.00000
5 -17.1024 1.00000
6 -16.8018 1.00000
7 -16.5235 1.00000
8 -14.2402 1.00000
9 -12.8144 1.00000
10 -12.0163 1.00000
11 -11.8673 1.00000
12 -11.4326 1.00000
13 -11.0234 1.00000
14 -10.9211 1.00000
15 -10.8499 1.00000
16 -10.5447 1.00000
17 -10.3301 1.00000
18 -9.7809 1.00000
19 -9.2318 1.00000
20 -8.0800 1.00000
21 -7.6180 1.00000
22 -7.3040 1.00000
23 -7.2049 1.00000
24 -6.7241 1.00000
25 -6.6668 1.00000
26 -6.3838 1.00000
27 -2.7474 -0.00000
28 -1.4452 -0.00000
29 -0.4692 -0.00000
30 -0.2449 -0.00000
31 -0.1055 -0.00000
32 0.0175 -0.00000
33 0.1153 -0.00000
34 0.1954 -0.00000
35 0.2879 -0.00000
36 0.3000 -0.00000
37 0.3848 -0.00000
38 0.4119 -0.00000
39 0.4394 -0.00000
40 0.4660 -0.00000
41 0.4789 -0.00000
42 0.5110 -0.00000
43 0.5206 -0.00000
44 0.5549 -0.00000
45 0.5647 -0.00000
46 0.6228 -0.00000
47 0.6362 -0.00000
48 0.6763 -0.00000
49 0.7088 -0.00000
50 0.7292 -0.00000
51 0.7504 -0.00000
52 0.7744 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.682 27.467 0.000 -0.002 0.002 0.000 -0.003 0.004
27.467 38.337 0.000 -0.002 0.003 0.000 -0.003 0.006
0.000 0.000 4.365 -0.000 -0.000 8.143 -0.000 -0.000
-0.002 -0.002 -0.000 4.369 0.001 -0.000 8.152 0.002
0.002 0.003 -0.000 0.001 4.364 -0.000 0.002 8.142
0.000 0.000 8.143 -0.000 -0.000 15.201 -0.000 -0.001
-0.003 -0.003 -0.000 8.152 0.002 -0.000 15.218 0.004
0.004 0.006 -0.000 0.002 8.142 -0.001 0.004 15.200
pseudopotential strength for first ion, spin component: 2
19.613 27.372 0.001 0.022 0.007 0.003 0.041 0.014
27.372 38.206 0.002 0.031 0.010 0.004 0.057 0.019
0.001 0.002 4.341 -0.001 -0.001 8.099 -0.001 -0.001
0.022 0.031 -0.001 4.330 -0.003 -0.001 8.079 -0.005
0.007 0.010 -0.001 -0.003 4.341 -0.001 -0.005 8.099
0.003 0.004 8.099 -0.001 -0.001 15.119 -0.003 -0.002
0.041 0.057 -0.001 8.079 -0.005 -0.003 15.083 -0.009
0.014 0.019 -0.001 -0.005 8.099 -0.002 -0.009 15.121
total augmentation occupancy for first ion, spin component: 1
10.139 -5.286 -0.014 2.858 0.638 0.013 -1.024 -0.226
-5.286 3.079 0.021 -1.928 -0.440 -0.012 0.606 0.137
-0.014 0.021 5.300 -0.313 -0.194 -1.719 0.119 0.090
2.858 -1.928 -0.313 2.917 -0.619 0.118 -0.749 0.244
0.638 -0.440 -0.194 -0.619 5.569 0.090 0.246 -1.811
0.013 -0.012 -1.719 0.118 0.090 0.581 -0.044 -0.036
-1.024 0.606 0.119 -0.749 0.246 -0.044 0.229 -0.089
-0.226 0.137 0.090 0.244 -1.811 -0.036 -0.089 0.616
total augmentation occupancy for first ion, spin component: 2
0.598 -0.402 0.013 0.036 0.011 -0.002 0.024 0.004
-0.402 0.366 -0.023 -0.306 -0.074 0.003 0.014 0.004
0.013 -0.023 0.108 0.023 0.005 -0.044 0.000 0.001
0.036 -0.306 0.023 0.648 0.124 0.001 -0.062 -0.005
0.011 -0.074 0.005 0.124 0.144 0.001 -0.003 -0.051
-0.002 0.003 -0.044 0.001 0.001 0.017 -0.001 -0.001
0.024 0.014 0.000 -0.062 -0.003 -0.001 0.009 -0.002
0.004 0.004 0.001 -0.005 -0.051 -0.001 -0.002 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1135.72862 2580.18979 737.00130 172.19105 -643.48060 -517.09036
Hartree 1695.15059 3077.15106 1591.11058 189.60238 -527.11569 -432.38470
E(xc) -214.69645 -214.49647 -215.16415 -0.28072 -0.12807 0.05055
Local -3390.57320 -6220.55008 -2904.16456 -363.89435 1160.87796 946.63980
n-local -87.67442 -89.59519 -94.19188 1.28749 -4.39187 -3.13980
augment 13.78524 14.40663 15.10697 -0.24897 1.32430 0.69337
Kinetic 845.24387 849.08058 866.05330 1.51125 12.26129 5.47218
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.0916035 -2.8695339 -3.3042885 0.1681189 -0.6526795 0.2410463
in kB -0.2792600 -0.3831252 -0.4411713 0.0224464 -0.0871424 0.0321832
external PRESSURE = -0.3678522 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.301E+02 0.660E+02 0.119E+03 -.312E+02 -.661E+02 -.121E+03 0.747E+00 -.170E+00 0.120E+01 -.178E-02 0.315E-02 -.113E-02
-.459E+02 -.761E+02 0.167E+03 0.461E+02 0.762E+02 -.167E+03 -.245E+00 0.213E+00 0.939E+00 0.240E-02 0.258E-02 -.559E-02
-.331E+02 -.216E+03 -.241E+02 0.329E+02 0.217E+03 0.244E+02 -.183E+00 -.277E+00 -.301E+00 0.152E-02 0.562E-02 -.413E-02
0.153E+03 0.138E+03 -.848E+02 -.159E+03 -.140E+03 0.877E+02 0.582E+01 0.217E+01 -.293E+01 -.262E-02 -.366E-03 0.598E-03
-.209E+03 -.118E+02 0.942E+02 0.214E+03 0.150E+02 -.981E+02 -.417E+01 -.344E+01 0.360E+01 0.168E-02 0.528E-02 -.566E-02
0.175E+03 -.143E+03 0.452E+02 -.179E+03 0.148E+03 -.481E+02 0.359E+01 -.507E+01 0.299E+01 -.653E-03 -.901E-04 0.733E-03
0.265E+02 -.373E+01 0.807E+02 -.298E+02 0.272E+01 -.854E+02 0.335E+01 0.109E+01 0.449E+01 0.725E-03 0.947E-03 -.622E-03
0.334E+02 -.707E+02 0.122E+02 -.372E+02 0.743E+02 -.133E+02 0.411E+01 -.368E+01 0.884E+00 0.576E-03 0.737E-03 -.791E-03
-.386E+02 -.443E+02 -.564E+02 0.416E+02 0.452E+02 0.613E+02 -.277E+01 -.868E+00 -.495E+01 0.389E-03 0.899E-03 -.450E-03
0.724E+01 0.765E+02 -.357E+02 -.631E+01 -.818E+02 0.380E+02 -.901E+00 0.519E+01 -.223E+01 -.559E-03 -.539E-03 0.288E-03
0.430E+02 -.119E+02 -.658E+02 -.448E+02 0.154E+02 0.698E+02 0.176E+01 -.343E+01 -.411E+01 -.867E-03 0.331E-03 0.453E-03
0.674E+02 0.300E+02 0.354E+02 -.712E+02 -.304E+02 -.392E+02 0.392E+01 0.462E+00 0.388E+01 -.923E-03 -.722E-04 -.545E-04
0.423E+01 0.206E-01 0.271E+00 -.423E+01 -.209E-01 -.272E+00 0.131E-02 0.439E-03 -.189E-03 0.130E-04 0.100E-04 0.596E-05
-.528E+02 0.357E+02 0.659E+02 0.546E+02 -.385E+02 -.698E+02 -.193E+01 0.296E+01 0.416E+01 0.364E-03 0.886E-03 -.862E-03
-.866E+02 -.256E+02 -.248E+02 0.912E+02 0.278E+02 0.277E+02 -.452E+01 -.216E+01 -.284E+01 0.549E-03 0.935E-03 -.634E-03
0.875E+02 -.457E+00 0.105E+02 -.932E+02 -.119E+01 -.110E+02 0.541E+01 0.168E+01 0.409E+00 -.261E-03 0.279E-03 0.536E-04
0.261E+02 -.732E+02 -.361E+02 -.258E+02 0.780E+02 0.393E+02 -.206E+00 -.473E+01 -.311E+01 -.197E-03 0.332E-03 0.290E-04
0.176E+02 -.332E+02 0.683E+02 -.157E+02 0.344E+02 -.736E+02 -.188E+01 -.124E+01 0.522E+01 0.133E-03 0.518E-03 -.572E-03
-.954E+02 0.224E+03 -.237E+02 0.125E+03 -.241E+03 0.247E+02 -.299E+02 0.174E+02 -.905E+00 -.611E-03 0.793E-03 0.153E-02
-.197E+03 0.140E+03 -.125E+03 0.211E+03 -.155E+03 0.152E+03 -.137E+02 0.154E+02 -.270E+02 0.111E-02 -.100E-03 -.484E-02
0.121E+03 -.276E+02 -.170E+03 -.120E+03 0.205E+02 0.202E+03 -.708E+00 0.718E+01 -.314E+02 0.112E-02 0.231E-02 -.339E-02
-----------------------------------------------------------------------------------------------
0.324E+02 -.287E+02 0.520E+02 0.114E-12 0.497E-13 0.284E-13 -.324E+02 0.287E+02 -.520E+02 0.209E-02 0.244E-01 -.250E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.04720 9.40851 10.19112 -0.287813 -0.206463 -0.030015
7.42066 11.69956 9.00561 -0.032922 0.263594 0.397809
7.21611 12.78980 9.75707 -0.387996 0.220861 -0.050758
4.58619 7.50839 11.50840 0.137358 0.084228 -0.071434
8.34778 10.61285 9.46189 -0.020912 -0.320530 -0.288907
4.28114 11.53209 10.25883 -0.178224 -0.166348 0.161535
6.78309 11.48784 8.14426 0.087669 0.082956 -0.204708
6.40894 13.51335 9.57201 0.283994 -0.126889 -0.229028
7.75323 12.95292 10.69191 0.259772 -0.019826 -0.002018
4.75961 6.51309 11.93330 0.037184 -0.098567 0.013619
4.24083 8.17989 12.31068 -0.047152 0.020800 -0.076933
3.80780 7.42480 10.72844 0.049971 0.059511 0.062247
24.64491 9.98697 9.68995 0.001030 -0.000406 -0.000989
8.73250 10.00974 8.60610 -0.120877 0.177843 0.314863
9.20299 11.03036 10.00643 0.085467 0.019773 0.080141
3.23676 11.20843 10.17929 -0.215556 0.035933 -0.013674
4.32499 12.44808 10.86332 0.042391 0.021639 0.077187
4.65062 11.76085 9.25319 0.070431 -0.011601 -0.147077
5.83459 7.96233 10.96455 -0.033209 0.094034 0.087687
7.65843 9.73555 10.38948 0.284061 -0.134008 -0.114178
5.02815 10.50557 10.90515 -0.014666 0.003465 0.034629
-----------------------------------------------------------------------------------
total drift: -0.027781 0.010452 0.003815
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.9812464895 eV
energy without entropy= -111.9870443949 energy(sigma->0) = -111.98317912
d Force = 0.1871018E-01[ 0.139E-01, 0.235E-01] d Energy = 0.1863670E-01 0.735E-04
d Force = 0.6512198E+01[ 0.653E+01, 0.649E+01] d Ewald = 0.6512182E+01 0.164E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.018637 1 .order -0.018710 -0.023516 -0.013904
(g-gl).g = 0.141E+00 g.g = 0.112E+00 gl.gl = 0.180E+00
g(Force) = 0.112E+00 g(Stress)= 0.000E+00 ortho =-0.144E-01
gamma = 0.78303
trial = 0.23317
opt step = 0.61704 (harmonic = 0.57044) maximal distance =0.03165740
next E = -111.992364 (d E = -0.02975)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 1) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.4624982E-03 (-0.5008678E+00)
number of electron 53.9999981 magnetization 2.0000001
augmentation part 2.4452837 magnetization 0.0442770
free energy = -0.111981703969E+03 energy without entropy= -0.111987501874E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.8428556E-02 (-0.1039405E-01)
number of electron 53.9999982 magnetization 2.0000000
augmentation part 2.4429918 magnetization 0.0443542
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9942
0.9942
free energy = -0.111990132525E+03 energy without entropy= -0.111995930431E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 3) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3051983E-03 (-0.2972878E-03)
number of electron 53.9999982 magnetization 2.0000000
augmentation part 2.4430573 magnetization 0.0443415
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4018
0.9349 1.8687
free energy = -0.111990437724E+03 energy without entropy= -0.111996235629E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.2936442E-03 (-0.1633397E-03)
number of electron 53.9999982 magnetization 2.0000000
augmentation part 2.4436310 magnetization 0.0443412
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3186
2.2546 1.0132 0.6879
free energy = -0.111990144079E+03 energy without entropy= -0.111995941985E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 5) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.9496266E-03 (-0.3422216E-04)
number of electron 53.9999982 magnetization 2.0000000
augmentation part 2.4435283 magnetization 0.0443379
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2686
2.3389 1.0474 1.0474 0.6407
free energy = -0.111991093706E+03 energy without entropy= -0.111996891611E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 6) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1176418E-03 (-0.6804948E-05)
number of electron 53.9999982 magnetization 2.0000000
augmentation part 2.4433829 magnetization 0.0443408
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2702
2.4325 1.2791 1.2791 0.7168 0.6436
free energy = -0.111991211348E+03 energy without entropy= -0.111997009253E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 7) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2018639E-04 (-0.1037086E-05)
number of electron 53.9999982 magnetization 2.0000000
augmentation part 2.4433957 magnetization 0.0443464
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2506
2.4446 1.4721 1.2552 0.8536 0.8536 0.6246
free energy = -0.111991231534E+03 energy without entropy= -0.111997029440E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 8) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3195080E-04 (-0.5863872E-06)
number of electron 53.9999982 magnetization 2.0000000
augmentation part 2.4433911 magnetization 0.0443531
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2486
2.5283 1.7177 1.2154 0.9851 0.9851 0.6920 0.6168
free energy = -0.111991263485E+03 energy without entropy= -0.111997061390E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 9) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3701664E-04 (-0.1920763E-06)
number of electron 53.9999982 magnetization 2.0000000
augmentation part 2.4433959 magnetization 0.0443537
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2180
2.5662 1.7670 1.2709 0.9478 0.9478 0.9294 0.6178 0.6967
free energy = -0.111991300502E+03 energy without entropy= -0.111997098407E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 10) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2025177E-04 (-0.8337056E-07)
number of electron 53.9999982 magnetization 2.0000000
augmentation part 2.4434052 magnetization 0.0443532
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2864
2.6214 1.9534 1.6405 1.0450 1.0450 1.1652 0.8242 0.6180 0.6653
free energy = -0.111991320754E+03 energy without entropy= -0.111997118659E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 11) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.3753396E-04 (-0.1251900E-06)
number of electron 53.9999982 magnetization 2.0000000
augmentation part 2.4434022 magnetization 0.0443533
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2899
2.6560 2.2239 1.7481 1.2577 0.9873 0.9873 0.9768 0.7909 0.6198 0.6508
free energy = -0.111991358287E+03 energy without entropy= -0.111997156193E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 12) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2149353E-04 (-0.7245198E-07)
number of electron 53.9999982 magnetization 2.0000000
augmentation part 2.4433935 magnetization 0.0443545
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3550
3.1686 2.4950 1.6393 1.3868 1.1398 1.1398 0.9753 0.9753 0.7240 0.6197
0.6412
free energy = -0.111991379781E+03 energy without entropy= -0.111997177686E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 13) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1936068E-04 (-0.7309867E-07)
number of electron 53.9999982 magnetization 2.0000000
augmentation part 2.4433912 magnetization 0.0443560
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4547
4.3709 2.5589 1.7345 1.3375 1.3375 1.0423 1.0423 1.2070 0.8589 0.7077
0.6205 0.6386
free energy = -0.111991399142E+03 energy without entropy= -0.111997197047E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 14) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1540293E-04 (-0.4549715E-07)
number of electron 53.9999982 magnetization 2.0000000
augmentation part 2.4433906 magnetization 0.0443569
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5052
5.2369 2.5898 1.9279 1.1681 1.1681 1.3586 1.3586 1.0041 1.0041 0.8106
0.6854 0.6195 0.6363
free energy = -0.111991414545E+03 energy without entropy= -0.111997212450E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 15) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.5821056E-05 (-0.1936042E-07)
number of electron 53.9999982 magnetization 2.0000000
augmentation part 2.4433906 magnetization 0.0443569
free energy = -0.111991420366E+03 energy without entropy= -0.111997218271E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9529 2 -59.0378 3 -58.8680 4 -59.5210 5 -59.9667
6 -59.6795 7 -42.3801 8 -42.2412 9 -42.1742 10 -41.8394
11 -41.7688 12 -41.8515 13 -17.1338 14 -41.8981 15 -42.0161
16 -41.9236 17 -41.9722 18 -42.0581 19 -80.3561 20 -80.4528
21 -80.4785
E-fermi : -4.1747 XC(G=0): -0.2675 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5151 1.00000
2 -24.9548 1.00000
3 -24.8006 1.00000
4 -19.5478 1.00000
5 -17.1294 1.00000
6 -16.8255 1.00000
7 -16.5576 1.00000
8 -14.2966 1.00000
9 -12.8774 1.00000
10 -12.0422 1.00000
11 -11.9026 1.00000
12 -11.4618 1.00000
13 -11.0731 1.00000
14 -10.9365 1.00000
15 -10.8588 1.00000
16 -10.5527 1.00000
17 -10.3311 1.00000
18 -9.7802 1.00000
19 -9.3303 1.00000
20 -8.3604 1.00000
21 -7.7275 1.00000
22 -7.5386 1.00000
23 -7.4263 1.00000
24 -7.2663 1.00000
25 -6.8303 1.00000
26 -6.6930 1.00000
27 -6.4339 1.00000
28 -4.3431 1.00000
29 -1.6647 -0.00000
30 -0.5411 -0.00000
31 -0.2938 -0.00000
32 -0.1418 -0.00000
33 -0.0785 -0.00000
34 0.0283 -0.00000
35 0.1628 -0.00000
36 0.2351 -0.00000
37 0.2524 -0.00000
38 0.2803 -0.00000
39 0.3167 -0.00000
40 0.3483 -0.00000
41 0.3760 -0.00000
42 0.3962 -0.00000
43 0.4114 -0.00000
44 0.4776 -0.00000
45 0.4979 -0.00000
46 0.5276 -0.00000
47 0.5535 -0.00000
48 0.5675 -0.00000
49 0.6146 -0.00000
50 0.6451 -0.00000
51 0.6748 -0.00000
52 0.6956 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4005 1.00000
2 -24.8362 1.00000
3 -24.6983 1.00000
4 -19.5306 1.00000
5 -17.0955 1.00000
6 -16.7988 1.00000
7 -16.5300 1.00000
8 -14.2488 1.00000
9 -12.7888 1.00000
10 -12.0121 1.00000
11 -11.8519 1.00000
12 -11.4019 1.00000
13 -10.9963 1.00000
14 -10.9005 1.00000
15 -10.8270 1.00000
16 -10.5252 1.00000
17 -10.3093 1.00000
18 -9.7476 1.00000
19 -9.2743 1.00000
20 -8.0998 1.00000
21 -7.6261 1.00000
22 -7.2892 1.00000
23 -7.1916 1.00000
24 -6.7051 1.00000
25 -6.6382 1.00000
26 -6.3797 1.00000
27 -2.7380 -0.00000
28 -1.5136 -0.00000
29 -0.4778 -0.00000
30 -0.2335 -0.00000
31 -0.1070 -0.00000
32 0.0159 -0.00000
33 0.1156 -0.00000
34 0.2025 -0.00000
35 0.2899 -0.00000
36 0.3041 -0.00000
37 0.3757 -0.00000
38 0.4169 -0.00000
39 0.4387 -0.00000
40 0.4671 -0.00000
41 0.4791 -0.00000
42 0.5154 -0.00000
43 0.5184 -0.00000
44 0.5598 -0.00000
45 0.5704 -0.00000
46 0.6148 -0.00000
47 0.6502 -0.00000
48 0.6716 -0.00000
49 0.7141 -0.00000
50 0.7271 -0.00000
51 0.7521 -0.00000
52 0.7739 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.679 27.463 0.000 -0.002 0.002 0.000 -0.003 0.004
27.463 38.331 0.000 -0.002 0.003 0.000 -0.004 0.006
0.000 0.000 4.364 -0.000 -0.000 8.142 -0.000 -0.000
-0.002 -0.002 -0.000 4.369 0.001 -0.000 8.151 0.002
0.002 0.003 -0.000 0.001 4.364 -0.000 0.002 8.141
0.000 0.000 8.142 -0.000 -0.000 15.199 -0.000 -0.001
-0.003 -0.004 -0.000 8.151 0.002 -0.000 15.216 0.004
0.004 0.006 -0.000 0.002 8.141 -0.001 0.004 15.198
pseudopotential strength for first ion, spin component: 2
19.611 27.368 0.001 0.022 0.007 0.003 0.041 0.014
27.368 38.200 0.002 0.030 0.010 0.004 0.056 0.019
0.001 0.002 4.340 -0.001 -0.001 8.098 -0.001 -0.001
0.022 0.030 -0.001 4.330 -0.003 -0.001 8.078 -0.005
0.007 0.010 -0.001 -0.003 4.341 -0.001 -0.005 8.099
0.003 0.004 8.098 -0.001 -0.001 15.118 -0.003 -0.003
0.041 0.056 -0.001 8.078 -0.005 -0.003 15.082 -0.009
0.014 0.019 -0.001 -0.005 8.099 -0.003 -0.009 15.120
total augmentation occupancy for first ion, spin component: 1
10.193 -5.317 0.050 2.872 0.657 -0.012 -1.031 -0.234
-5.317 3.095 -0.019 -1.936 -0.449 0.002 0.610 0.141
0.050 -0.019 5.293 -0.312 -0.195 -1.717 0.119 0.091
2.872 -1.936 -0.312 2.932 -0.622 0.119 -0.756 0.245
0.657 -0.449 -0.195 -0.622 5.628 0.091 0.247 -1.833
-0.012 0.002 -1.717 0.119 0.091 0.581 -0.044 -0.036
-1.031 0.610 0.119 -0.756 0.247 -0.044 0.232 -0.090
-0.234 0.141 0.091 0.245 -1.833 -0.036 -0.090 0.624
total augmentation occupancy for first ion, spin component: 2
0.596 -0.400 0.014 0.035 0.012 -0.003 0.024 0.004
-0.400 0.364 -0.026 -0.303 -0.074 0.003 0.013 0.004
0.014 -0.026 0.108 0.027 0.007 -0.044 0.000 0.001
0.035 -0.303 0.027 0.646 0.124 0.001 -0.062 -0.005
0.012 -0.074 0.007 0.124 0.144 0.001 -0.003 -0.051
-0.003 0.003 -0.044 0.001 0.001 0.017 -0.001 -0.001
0.024 0.013 0.000 -0.062 -0.003 -0.001 0.009 -0.002
0.004 0.004 0.001 -0.005 -0.051 -0.001 -0.002 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1131.52863 2578.47332 732.10051 170.83579 -647.16740 -513.60291
Hartree 1690.64020 3075.74070 1586.88286 190.64539 -529.17481 -431.55183
E(xc) -214.62516 -214.40578 -215.07517 -0.29148 -0.13724 0.06469
Local -3381.75575 -6217.55470 -2895.27497 -364.18480 1166.07012 942.88405
n-local -87.38343 -89.49284 -94.11987 1.34383 -4.38101 -3.16397
augment 13.77803 14.40850 15.12700 -0.24549 1.32762 0.67633
Kinetic 844.67882 848.41153 865.67472 1.77917 12.60116 5.05476
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.1945206 -3.4751118 -3.7407661 -0.1175774 -0.8615627 0.3611208
in kB -0.2930009 -0.4639788 -0.4994476 -0.0156983 -0.1150314 0.0482150
external PRESSURE = -0.4188091 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.300E+02 0.674E+02 0.120E+03 -.309E+02 -.674E+02 -.121E+03 0.560E+00 -.347E+00 0.112E+01 0.398E-05 0.424E-04 -.112E-04
-.443E+02 -.773E+02 0.163E+03 0.444E+02 0.779E+02 -.163E+03 -.133E+00 0.369E+00 0.999E+00 0.663E-04 -.118E-04 -.452E-04
-.332E+02 -.214E+03 -.244E+02 0.333E+02 0.214E+03 0.245E+02 -.616E-01 -.582E+00 -.367E+00 0.565E-04 0.144E-03 -.153E-04
0.153E+03 0.137E+03 -.843E+02 -.158E+03 -.139E+03 0.871E+02 0.584E+01 0.219E+01 -.291E+01 -.971E-04 0.637E-04 0.161E-04
-.208E+03 -.122E+02 0.926E+02 0.212E+03 0.151E+02 -.962E+02 -.397E+01 -.356E+01 0.368E+01 -.390E-04 -.602E-04 0.144E-04
0.175E+03 -.142E+03 0.446E+02 -.179E+03 0.147E+03 -.474E+02 0.366E+01 -.506E+01 0.295E+01 -.253E-07 -.668E-05 -.382E-05
0.259E+02 -.451E+01 0.812E+02 -.293E+02 0.353E+01 -.861E+02 0.332E+01 0.102E+01 0.464E+01 -.692E-05 -.181E-05 -.481E-04
0.332E+02 -.708E+02 0.135E+02 -.372E+02 0.746E+02 -.147E+02 0.415E+01 -.378E+01 0.105E+01 -.113E-04 0.619E-04 -.151E-04
-.383E+02 -.438E+02 -.562E+02 0.412E+02 0.446E+02 0.609E+02 -.275E+01 -.833E+00 -.489E+01 0.218E-04 0.420E-04 0.290E-05
0.713E+01 0.765E+02 -.356E+02 -.619E+01 -.818E+02 0.378E+02 -.922E+00 0.520E+01 -.222E+01 -.311E-04 0.360E-04 -.601E-05
0.433E+02 -.120E+02 -.656E+02 -.451E+02 0.155E+02 0.697E+02 0.179E+01 -.344E+01 -.413E+01 -.114E-04 0.495E-05 -.184E-04
0.673E+02 0.299E+02 0.356E+02 -.712E+02 -.303E+02 -.396E+02 0.393E+01 0.453E+00 0.392E+01 -.383E-05 0.215E-04 0.166E-04
0.423E+01 0.193E-01 0.272E+00 -.423E+01 -.197E-01 -.272E+00 0.131E-02 0.452E-03 -.184E-03 0.139E-04 -.547E-06 0.216E-05
-.527E+02 0.357E+02 0.659E+02 0.545E+02 -.384E+02 -.697E+02 -.192E+01 0.298E+01 0.413E+01 0.967E-05 0.843E-05 -.227E-04
-.861E+02 -.247E+02 -.249E+02 0.904E+02 0.267E+02 0.276E+02 -.444E+01 -.201E+01 -.280E+01 0.216E-04 0.177E-04 -.160E-04
0.873E+02 -.324E+00 0.980E+01 -.929E+02 -.132E+01 -.102E+02 0.539E+01 0.168E+01 0.352E+00 0.907E-05 0.128E-04 -.291E-05
0.258E+02 -.729E+02 -.364E+02 -.255E+02 0.776E+02 0.395E+02 -.241E+00 -.469E+01 -.313E+01 -.736E-05 0.106E-04 -.109E-04
0.179E+02 -.332E+02 0.682E+02 -.160E+02 0.345E+02 -.735E+02 -.183E+01 -.125E+01 0.521E+01 -.117E-04 0.301E-05 0.198E-05
-.947E+02 0.223E+03 -.262E+02 0.124E+03 -.240E+03 0.276E+02 -.297E+02 0.172E+02 -.134E+01 0.141E-05 0.262E-03 -.375E-05
-.199E+03 0.140E+03 -.122E+03 0.214E+03 -.155E+03 0.149E+03 -.144E+02 0.154E+02 -.265E+02 -.143E-03 -.780E-04 -.650E-04
0.119E+03 -.288E+02 -.168E+03 -.118E+03 0.219E+02 0.199E+03 -.111E+01 0.695E+01 -.311E+02 0.426E-04 -.889E-04 -.117E-03
-----------------------------------------------------------------------------------------------
0.329E+02 -.278E+02 0.513E+02 -.284E-13 -.817E-13 -.171E-12 -.329E+02 0.278E+02 -.513E+02 -.116E-03 0.484E-03 -.348E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.05162 9.39981 10.18901 -0.388850 -0.282163 -0.021834
7.42200 11.70125 9.00841 -0.089137 0.946619 0.751295
7.21732 12.80717 9.75863 -0.014206 -0.462575 -0.260926
4.57881 7.50269 11.51429 0.264797 0.101535 -0.114360
8.34423 10.61945 9.45585 0.284149 -0.572693 0.062539
4.27563 11.52679 10.25898 -0.123564 -0.187612 0.186623
6.80278 11.50697 8.13660 -0.040141 0.031922 -0.317651
6.42613 13.53034 9.54913 0.119092 0.029459 -0.210474
7.75605 12.96744 10.69823 0.139734 -0.022900 -0.121569
4.75505 6.50715 11.93638 0.026311 -0.105700 0.023164
4.22901 8.17132 12.31424 -0.051583 0.059588 -0.024574
3.80524 7.42095 10.73263 0.007450 0.046136 0.009318
24.64492 9.98701 9.68976 0.000646 0.000110 -0.000857
8.72861 10.01243 8.60181 -0.142507 0.225407 0.309635
9.21131 11.02317 10.01081 -0.164798 -0.036507 -0.077573
3.22905 11.20086 10.18984 -0.141330 0.041979 -0.007037
4.32566 12.44043 10.86883 0.029131 -0.003690 0.041716
4.63671 11.76040 9.24989 0.048547 -0.020879 -0.108498
5.83095 7.96003 10.97529 -0.062725 0.086115 0.077721
7.65934 9.72425 10.38646 0.430718 0.027082 -0.219210
5.03607 10.50107 10.89592 -0.131734 0.098767 0.022554
-----------------------------------------------------------------------------------
total drift: -0.019669 -0.000301 0.001221
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.9914203657 eV
energy without entropy= -111.9972182710 energy(sigma->0) = -111.99335300
d Force = 0.1021895E-01[-0.245E-02, 0.229E-01] d Energy = 0.1017388E-01 0.451E-04
d Force = 0.1081732E+02[ 0.109E+02, 0.108E+02] d Ewald = 0.1081726E+02 0.618E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1624016E-01 (-0.1783480E+00)
number of electron 53.9999987 magnetization 2.0000000
augmentation part 2.4441082 magnetization 0.0444215
free energy = -0.112007654701E+03 energy without entropy= -0.112013452606E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3315255E-02 (-0.3565394E-02)
number of electron 53.9999987 magnetization 2.0000000
augmentation part 2.4433554 magnetization 0.0445696
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0424
1.0424
free energy = -0.112010969956E+03 energy without entropy= -0.112016767861E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 3) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.2417553E-03 (-0.1276710E-03)
number of electron 53.9999987 magnetization 2.0000000
augmentation part 2.4432659 magnetization 0.0445423
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4390
0.9093 1.9687
free energy = -0.112011211711E+03 energy without entropy= -0.112017009616E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 4) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) : 0.1367450E-03 (-0.4689902E-04)
number of electron 53.9999987 magnetization 2.0000000
augmentation part 2.4436084 magnetization 0.0445349
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3165
2.2759 0.9543 0.7193
free energy = -0.112011074966E+03 energy without entropy= -0.112016872871E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.3898355E-03 (-0.9873759E-05)
number of electron 53.9999987 magnetization 2.0000000
augmentation part 2.4435037 magnetization 0.0445371
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2483
2.3736 0.9898 0.9898 0.6400
free energy = -0.112011464802E+03 energy without entropy= -0.112017262707E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 6) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.9704759E-04 (-0.1242010E-05)
number of electron 53.9999987 magnetization 2.0000000
augmentation part 2.4433929 magnetization 0.0445337
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2751
2.4575 1.2555 1.2555 0.7679 0.6389
free energy = -0.112011561849E+03 energy without entropy= -0.112017359754E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 7) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.9009861E-05 (-0.5647699E-06)
number of electron 53.9999987 magnetization 2.0000000
augmentation part 2.4433929 magnetization 0.0445337
free energy = -0.112011570859E+03 energy without entropy= -0.112017368764E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9575 2 -59.0318 3 -58.8611 4 -59.5274 5 -59.9589
6 -59.6856 7 -42.3187 8 -42.2606 9 -42.1340 10 -41.8293
11 -41.7705 12 -41.8577 13 -16.1538 14 -41.9493 15 -41.9764
16 -41.9205 17 -41.9558 18 -42.0195 19 -80.3673 20 -80.4366
21 -80.4799
E-fermi : -4.1785 XC(G=0): -0.2557 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5104 1.00000
2 -24.9388 1.00000
3 -24.8128 1.00000
4 -19.5491 1.00000
5 -17.1337 1.00000
6 -16.8184 1.00000
7 -16.5623 1.00000
8 -14.2576 1.00000
9 -12.8775 1.00000
10 -12.0352 1.00000
11 -11.9088 1.00000
12 -11.4600 1.00000
13 -11.0596 1.00000
14 -10.9281 1.00000
15 -10.8548 1.00000
16 -10.5526 1.00000
17 -10.3341 1.00000
18 -9.8096 1.00000
19 -9.3091 1.00000
20 -8.3307 1.00000
21 -7.7187 1.00000
22 -7.5387 1.00000
23 -7.4117 1.00000
24 -7.2692 1.00000
25 -6.8352 1.00000
26 -6.7117 1.00000
27 -6.4305 1.00000
28 -4.3468 1.00000
29 -1.6281 -0.00000
30 -0.5428 -0.00000
31 -0.2931 -0.00000
32 -0.1328 -0.00000
33 -0.0711 -0.00000
34 0.0320 -0.00000
35 0.1718 -0.00000
36 0.2356 -0.00000
37 0.2565 -0.00000
38 0.3019 -0.00000
39 0.3248 -0.00000
40 0.3512 -0.00000
41 0.3840 -0.00000
42 0.3934 -0.00000
43 0.4300 -0.00000
44 0.4833 -0.00000
45 0.5060 -0.00000
46 0.5383 -0.00000
47 0.5612 -0.00000
48 0.5762 -0.00000
49 0.6381 -0.00000
50 0.6567 -0.00000
51 0.6883 -0.00000
52 0.7105 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3960 1.00000
2 -24.8197 1.00000
3 -24.7094 1.00000
4 -19.5320 1.00000
5 -17.0997 1.00000
6 -16.7917 1.00000
7 -16.5350 1.00000
8 -14.2100 1.00000
9 -12.7890 1.00000
10 -12.0085 1.00000
11 -11.8553 1.00000
12 -11.4001 1.00000
13 -10.9791 1.00000
14 -10.8974 1.00000
15 -10.8214 1.00000
16 -10.5246 1.00000
17 -10.3120 1.00000
18 -9.7774 1.00000
19 -9.2498 1.00000
20 -8.0674 1.00000
21 -7.6239 1.00000
22 -7.2721 1.00000
23 -7.1937 1.00000
24 -6.7097 1.00000
25 -6.6590 1.00000
26 -6.3759 1.00000
27 -2.7403 -0.00000
28 -1.4810 -0.00000
29 -0.4630 -0.00000
30 -0.2435 -0.00000
31 -0.0915 -0.00000
32 0.0280 -0.00000
33 0.1173 -0.00000
34 0.2089 -0.00000
35 0.2938 -0.00000
36 0.3096 -0.00000
37 0.3839 -0.00000
38 0.4166 -0.00000
39 0.4494 -0.00000
40 0.4716 -0.00000
41 0.4868 -0.00000
42 0.5201 -0.00000
43 0.5236 -0.00000
44 0.5619 -0.00000
45 0.5746 -0.00000
46 0.6363 -0.00000
47 0.6447 -0.00000
48 0.6969 -0.00000
49 0.7253 -0.00000
50 0.7325 -0.00000
51 0.7537 -0.00000
52 0.7782 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.679 27.463 -0.000 -0.002 0.002 -0.000 -0.003 0.004
27.463 38.331 -0.000 -0.002 0.003 -0.000 -0.004 0.006
-0.000 -0.000 4.364 -0.000 -0.000 8.142 -0.000 -0.000
-0.002 -0.002 -0.000 4.369 0.001 -0.000 8.151 0.002
0.002 0.003 -0.000 0.001 4.364 -0.000 0.002 8.141
-0.000 -0.000 8.142 -0.000 -0.000 15.199 -0.000 -0.001
-0.003 -0.004 -0.000 8.151 0.002 -0.000 15.216 0.004
0.004 0.006 -0.000 0.002 8.141 -0.001 0.004 15.198
pseudopotential strength for first ion, spin component: 2
19.611 27.368 0.001 0.022 0.007 0.003 0.041 0.014
27.368 38.200 0.002 0.030 0.010 0.004 0.057 0.019
0.001 0.002 4.340 -0.001 -0.001 8.098 -0.002 -0.002
0.022 0.030 -0.001 4.330 -0.003 -0.002 8.078 -0.005
0.007 0.010 -0.001 -0.003 4.341 -0.002 -0.005 8.099
0.003 0.004 8.098 -0.002 -0.002 15.118 -0.003 -0.003
0.041 0.057 -0.002 8.078 -0.005 -0.003 15.082 -0.009
0.014 0.019 -0.002 -0.005 8.099 -0.003 -0.009 15.119
total augmentation occupancy for first ion, spin component: 1
10.160 -5.298 0.043 2.882 0.604 -0.008 -1.035 -0.213
-5.298 3.085 -0.015 -1.943 -0.417 0.000 0.613 0.129
0.043 -0.015 5.300 -0.330 -0.204 -1.720 0.126 0.094
2.882 -1.943 -0.330 2.941 -0.631 0.125 -0.759 0.249
0.604 -0.417 -0.204 -0.631 5.572 0.094 0.250 -1.812
-0.008 0.000 -1.720 0.125 0.094 0.582 -0.046 -0.038
-1.035 0.613 0.126 -0.759 0.250 -0.046 0.233 -0.091
-0.213 0.129 0.094 0.249 -1.812 -0.038 -0.091 0.616
total augmentation occupancy for first ion, spin component: 2
0.595 -0.399 0.014 0.035 0.011 -0.002 0.024 0.005
-0.399 0.364 -0.027 -0.304 -0.073 0.003 0.014 0.004
0.014 -0.027 0.108 0.029 0.007 -0.044 0.000 0.001
0.035 -0.304 0.029 0.646 0.123 0.001 -0.062 -0.005
0.011 -0.073 0.007 0.123 0.143 0.001 -0.003 -0.051
-0.002 0.003 -0.044 0.001 0.001 0.017 -0.001 -0.001
0.024 0.014 0.000 -0.062 -0.003 -0.001 0.009 -0.002
0.005 0.004 0.001 -0.005 -0.051 -0.001 -0.002 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1127.93350 2580.12997 728.86039 170.14077 -647.80355 -513.55116
Hartree 1688.89851 3075.46770 1583.93356 190.83692 -530.08055 -431.09871
E(xc) -214.60318 -214.37661 -215.05034 -0.29489 -0.13714 0.07000
Local -3376.73652 -6218.50835 -2889.19783 -363.92757 1167.77958 942.28214
n-local -87.40711 -89.44996 -94.08909 1.33046 -4.39417 -3.15890
augment 13.77859 14.40298 15.13347 -0.24283 1.32671 0.66999
Kinetic 844.58863 848.07379 865.67145 1.93543 12.69842 4.88278
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6034345 -3.3163284 -3.7942438 -0.2217074 -0.6107054 0.0961441
in kB -0.3475970 -0.4427788 -0.5065876 -0.0296012 -0.0815382 0.0128367
external PRESSURE = -0.4323212 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.291E+02 0.676E+02 0.121E+03 -.301E+02 -.676E+02 -.122E+03 0.759E+00 -.261E+00 0.112E+01 -.269E-02 -.481E-03 0.211E-03
-.441E+02 -.760E+02 0.161E+03 0.442E+02 0.763E+02 -.161E+03 -.102E+00 0.196E+00 0.749E+00 0.163E-02 0.478E-02 -.189E-02
-.327E+02 -.214E+03 -.257E+02 0.328E+02 0.214E+03 0.260E+02 -.478E-02 -.576E+00 -.274E+00 0.185E-02 0.337E-02 -.481E-02
0.153E+03 0.137E+03 -.843E+02 -.158E+03 -.139E+03 0.871E+02 0.585E+01 0.220E+01 -.289E+01 -.143E-02 -.511E-03 -.383E-04
-.207E+03 -.129E+02 0.929E+02 0.211E+03 0.160E+02 -.964E+02 -.393E+01 -.348E+01 0.382E+01 0.194E-02 0.365E-05 -.316E-02
0.176E+03 -.142E+03 0.445E+02 -.180E+03 0.147E+03 -.473E+02 0.374E+01 -.504E+01 0.290E+01 -.149E-02 -.306E-02 0.233E-02
0.251E+02 -.473E+01 0.812E+02 -.283E+02 0.382E+01 -.860E+02 0.320E+01 0.988E+00 0.464E+01 0.126E-03 0.525E-03 -.879E-03
0.330E+02 -.710E+02 0.142E+02 -.371E+02 0.749E+02 -.155E+02 0.412E+01 -.383E+01 0.114E+01 0.669E-03 0.464E-03 -.763E-03
-.382E+02 -.437E+02 -.560E+02 0.409E+02 0.445E+02 0.606E+02 -.272E+01 -.825E+00 -.483E+01 0.270E-03 0.548E-03 -.556E-03
0.715E+01 0.765E+02 -.354E+02 -.622E+01 -.817E+02 0.377E+02 -.915E+00 0.519E+01 -.220E+01 -.288E-03 -.236E-03 -.186E-04
0.435E+02 -.120E+02 -.655E+02 -.454E+02 0.155E+02 0.696E+02 0.182E+01 -.343E+01 -.412E+01 -.506E-03 0.976E-04 0.975E-04
0.673E+02 0.299E+02 0.357E+02 -.712E+02 -.303E+02 -.396E+02 0.394E+01 0.451E+00 0.393E+01 -.386E-03 -.955E-04 0.539E-04
0.423E+01 0.187E-01 0.272E+00 -.423E+01 -.191E-01 -.273E+00 0.132E-02 0.451E-03 -.184E-03 0.254E-04 -.580E-05 0.918E-05
-.526E+02 0.357E+02 0.662E+02 0.545E+02 -.385E+02 -.703E+02 -.195E+01 0.303E+01 0.420E+01 0.241E-03 0.444E-04 -.537E-03
-.859E+02 -.245E+02 -.249E+02 0.900E+02 0.264E+02 0.276E+02 -.439E+01 -.196E+01 -.280E+01 0.407E-03 0.271E-03 -.449E-03
0.872E+02 -.320E+00 0.947E+01 -.927E+02 -.131E+01 -.980E+01 0.538E+01 0.167E+01 0.331E+00 -.273E-03 -.364E-03 0.350E-03
0.255E+02 -.728E+02 -.365E+02 -.253E+02 0.774E+02 0.396E+02 -.268E+00 -.467E+01 -.312E+01 -.406E-03 -.235E-03 0.350E-03
0.181E+02 -.333E+02 0.680E+02 -.163E+02 0.345E+02 -.732E+02 -.179E+01 -.126E+01 0.516E+01 -.150E-03 -.150E-03 -.247E-03
-.949E+02 0.222E+03 -.277E+02 0.125E+03 -.239E+03 0.294E+02 -.298E+02 0.170E+02 -.161E+01 -.234E-02 -.152E-02 0.246E-02
-.199E+03 0.140E+03 -.121E+03 0.214E+03 -.155E+03 0.147E+03 -.145E+02 0.155E+02 -.264E+02 0.241E-02 -.399E-02 -.337E-02
0.118E+03 -.291E+02 -.166E+03 -.117E+03 0.224E+02 0.197E+03 -.147E+01 0.681E+01 -.309E+02 -.121E-02 -.184E-02 -.134E-02
-----------------------------------------------------------------------------------------------
0.330E+02 -.277E+02 0.512E+02 0.142E-13 0.142E-13 -.568E-13 -.330E+02 0.277E+02 -.512E+02 -.160E-02 -.238E-02 -.122E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.05094 9.39272 10.18767 -0.274962 -0.215609 -0.031756
7.42202 11.70979 9.01600 -0.047626 0.517890 0.341950
7.21788 12.81307 9.75739 0.097634 -0.241473 0.050876
4.57685 7.50035 11.51664 0.242895 0.054157 -0.074024
8.34456 10.61850 9.45301 0.246940 -0.381158 0.317214
4.27159 11.52235 10.26057 -0.067964 -0.111931 0.095048
6.81336 11.51781 8.12982 0.018286 0.071371 -0.164273
6.43660 13.53997 9.53477 0.067525 0.073699 -0.189841
7.75874 12.97529 10.70075 0.041400 -0.030160 -0.230193
4.75273 6.50301 11.93827 0.018499 -0.064051 0.008897
4.22205 8.16706 12.31601 -0.037606 0.062654 -0.015410
3.80388 7.41919 10.73502 0.003575 0.039922 -0.013929
24.64493 9.98703 9.68964 0.000390 0.000463 -0.000763
8.72531 10.01573 8.60192 -0.101691 0.170212 0.167757
9.21460 11.01889 10.01261 -0.231497 -0.066231 -0.137824
3.22365 11.19702 10.19562 -0.107680 0.037519 0.001065
4.32627 12.43616 10.87221 0.014049 -0.033848 0.014058
4.62940 11.75999 9.24719 0.003379 -0.044706 -0.008731
5.82844 7.95945 10.98185 -0.035279 0.058671 0.078433
7.66331 9.71821 10.38304 0.300858 0.018975 -0.243208
5.03940 10.49938 10.89099 -0.151125 0.083634 0.034656
-----------------------------------------------------------------------------------
total drift: -0.014301 -0.007637 -0.000714
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.0115708590 eV
energy without entropy= -112.0173687644 energy(sigma->0) = -112.01350349
d Force = 0.2021741E-01[ 0.152E-01, 0.253E-01] d Energy = 0.2015049E-01 0.669E-04
d Force = 0.5178653E+01[ 0.521E+01, 0.515E+01] d Ewald = 0.5178702E+01-0.490E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.020150 1 .order -0.020217 -0.025267 -0.015168
(g-gl).g = 0.143E+00 g.g = 0.160E+00 gl.gl = 0.112E+00
g(Force) = 0.160E+00 g(Stress)= 0.000E+00 ortho =-0.639E-02
gamma = 1.27492
trial = 0.16661
opt step = 0.44671 (harmonic = 0.41685) maximal distance =0.02907248
next E = -112.024003 (d E = -0.03258)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 101( 1) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1131128E-02 (-0.5040219E+00)
number of electron 54.0000003 magnetization 2.0000000
augmentation part 2.4442198 magnetization 0.0446398
free energy = -0.112012692977E+03 energy without entropy= -0.112018490882E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 101( 2) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.8515715E-02 (-0.1010436E-01)
number of electron 54.0000003 magnetization 2.0000000
augmentation part 2.4433900 magnetization 0.0448952
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0409
1.0409
free energy = -0.112021208692E+03 energy without entropy= -0.112027006597E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 101( 3) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.3272923E-03 (-0.3575984E-03)
number of electron 54.0000003 magnetization 2.0000000
augmentation part 2.4430569 magnetization 0.0448681
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4409
0.9125 1.9693
free energy = -0.112021535984E+03 energy without entropy= -0.112027333889E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 101( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.1432308E-03 (-0.1314115E-03)
number of electron 54.0000003 magnetization 2.0000000
augmentation part 2.4435467 magnetization 0.0448543
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3189
2.2725 0.9618 0.7222
free energy = -0.112021392753E+03 energy without entropy= -0.112027190658E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 101( 5) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7717710E-03 (-0.2806922E-04)
number of electron 54.0000003 magnetization 2.0000000
augmentation part 2.4434190 magnetization 0.0448472
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2506
2.3723 0.9937 0.9937 0.6427
free energy = -0.112022164524E+03 energy without entropy= -0.112027962429E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 101( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2073404E-03 (-0.3811250E-05)
number of electron 54.0000003 magnetization 2.0000000
augmentation part 2.4432190 magnetization 0.0448586
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2664
2.4548 1.2412 1.2412 0.7572 0.6378
free energy = -0.112022371865E+03 energy without entropy= -0.112028169770E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 101( 7) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3769902E-04 (-0.1053974E-05)
number of electron 54.0000003 magnetization 2.0000000
augmentation part 2.4432505 magnetization 0.0448556
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2494
2.4874 1.3838 1.3838 0.8110 0.8110 0.6193
free energy = -0.112022409564E+03 energy without entropy= -0.112028207469E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 101( 8) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.7591676E-04 (-0.4008192E-06)
number of electron 54.0000003 magnetization 2.0000000
augmentation part 2.4432560 magnetization 0.0448580
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2530
2.5508 1.7337 1.1864 0.9945 0.9945 0.7010 0.6101
free energy = -0.112022485480E+03 energy without entropy= -0.112028283386E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 101( 9) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4762885E-04 (-0.1670981E-06)
number of electron 54.0000003 magnetization 2.0000000
augmentation part 2.4432598 magnetization 0.0448597
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2378
2.5628 1.7243 1.2553 1.1630 0.9491 0.9491 0.6858 0.6131
free energy = -0.112022533109E+03 energy without entropy= -0.112028331015E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 101( 10) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3245360E-04 (-0.7848923E-07)
number of electron 54.0000003 magnetization 2.0000000
augmentation part 2.4432734 magnetization 0.0448588
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2776
2.5884 1.7979 1.7979 1.0291 1.0291 1.1445 0.8271 0.6704 0.6137
free energy = -0.112022565563E+03 energy without entropy= -0.112028363468E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 101( 11) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3436883E-04 (-0.5922912E-07)
number of electron 54.0000003 magnetization 2.0000000
augmentation part 2.4432760 magnetization 0.0448578
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2713
2.6678 1.9018 1.6570 1.2235 1.1100 1.1100 0.8831 0.8831 0.6141 0.6622
free energy = -0.112022599932E+03 energy without entropy= -0.112028397837E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 101( 12) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2374541E-04 (-0.4367794E-07)
number of electron 54.0000003 magnetization 2.0000000
augmentation part 2.4432709 magnetization 0.0448582
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2989
2.7967 2.2231 1.6007 1.6007 1.0223 1.0223 1.0124 1.0124 0.7332 0.6465
0.6174
free energy = -0.112022623677E+03 energy without entropy= -0.112028421582E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 101( 13) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1893997E-04 (-0.3832186E-07)
number of electron 54.0000003 magnetization 2.0000000
augmentation part 2.4432671 magnetization 0.0448589
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3841
3.3711 2.4168 1.9623 1.3831 1.3831 1.2016 0.9781 0.9781 0.9732 0.7052
0.6173 0.6390
free energy = -0.112022642617E+03 energy without entropy= -0.112028440522E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 101( 14) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1912198E-04 (-0.4691503E-07)
number of electron 54.0000003 magnetization 2.0000000
augmentation part 2.4432664 magnetization 0.0448591
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4515
4.4011 2.5204 2.0506 1.4238 1.4238 1.1053 1.1053 1.0085 1.0085 0.8782
0.6910 0.6161 0.6369
free energy = -0.112022661739E+03 energy without entropy= -0.112028459644E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 101( 15) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.5712189E-05 (-0.1958987E-07)
number of electron 54.0000003 magnetization 2.0000000
augmentation part 2.4432664 magnetization 0.0448591
free energy = -0.112022667451E+03 energy without entropy= -0.112028465357E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9643 2 -59.0212 3 -58.8499 4 -59.5364 5 -59.9458
6 -59.6959 7 -42.2111 8 -42.2886 9 -42.0671 10 -41.8119
11 -41.7721 12 -41.8673 13 -17.3492 14 -42.0379 15 -41.9092
16 -41.9151 17 -41.9267 18 -41.9540 19 -80.3861 20 -80.4064
21 -80.4841
E-fermi : -4.1841 XC(G=0): -0.2655 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5046 1.00000
2 -24.9144 1.00000
3 -24.8247 1.00000
4 -19.5518 1.00000
5 -17.1402 1.00000
6 -16.8051 1.00000
7 -16.5688 1.00000
8 -14.1897 1.00000
9 -12.8772 1.00000
10 -12.0252 1.00000
11 -11.9162 1.00000
12 -11.4535 1.00000
13 -11.0383 1.00000
14 -10.9123 1.00000
15 -10.8447 1.00000
16 -10.5506 1.00000
17 -10.3370 1.00000
18 -9.8579 1.00000
19 -9.2689 1.00000
20 -8.2816 1.00000
21 -7.7014 1.00000
22 -7.5391 1.00000
23 -7.3853 1.00000
24 -7.2725 1.00000
25 -6.8434 1.00000
26 -6.7414 1.00000
27 -6.4233 1.00000
28 -4.3525 1.00000
29 -1.5667 -0.00000
30 -0.5427 -0.00000
31 -0.2979 -0.00000
32 -0.1362 -0.00000
33 -0.0736 -0.00000
34 0.0298 -0.00000
35 0.1651 -0.00000
36 0.2313 -0.00000
37 0.2517 -0.00000
38 0.2863 -0.00000
39 0.3174 -0.00000
40 0.3483 -0.00000
41 0.3733 -0.00000
42 0.3977 -0.00000
43 0.4143 -0.00000
44 0.4824 -0.00000
45 0.5056 -0.00000
46 0.5189 -0.00000
47 0.5528 -0.00000
48 0.5763 -0.00000
49 0.6164 -0.00000
50 0.6466 -0.00000
51 0.6788 -0.00000
52 0.6946 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3907 1.00000
2 -24.7970 1.00000
3 -24.7166 1.00000
4 -19.5350 1.00000
5 -17.1062 1.00000
6 -16.7784 1.00000
7 -16.5417 1.00000
8 -14.1424 1.00000
9 -12.7891 1.00000
10 -12.0036 1.00000
11 -11.8582 1.00000
12 -11.3936 1.00000
13 -10.9523 1.00000
14 -10.8895 1.00000
15 -10.8090 1.00000
16 -10.5220 1.00000
17 -10.3146 1.00000
18 -9.8262 1.00000
19 -9.2040 1.00000
20 -8.0126 1.00000
21 -7.6183 1.00000
22 -7.2445 1.00000
23 -7.1930 1.00000
24 -6.7182 1.00000
25 -6.6910 1.00000
26 -6.3679 1.00000
27 -2.7446 -0.00000
28 -1.4262 -0.00000
29 -0.4781 -0.00000
30 -0.2392 -0.00000
31 -0.0968 -0.00000
32 0.0186 -0.00000
33 0.1122 -0.00000
34 0.2047 -0.00000
35 0.2884 -0.00000
36 0.3033 -0.00000
37 0.3742 -0.00000
38 0.4099 -0.00000
39 0.4370 -0.00000
40 0.4734 -0.00000
41 0.4845 -0.00000
42 0.5163 -0.00000
43 0.5217 -0.00000
44 0.5602 -0.00000
45 0.5729 -0.00000
46 0.6223 -0.00000
47 0.6484 -0.00000
48 0.6778 -0.00000
49 0.7214 -0.00000
50 0.7258 -0.00000
51 0.7457 -0.00000
52 0.7703 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.679 27.463 -0.000 -0.002 0.002 -0.001 -0.003 0.004
27.463 38.331 -0.000 -0.002 0.003 -0.001 -0.003 0.005
-0.000 -0.000 4.364 -0.000 -0.000 8.141 -0.000 -0.001
-0.002 -0.002 -0.000 4.369 0.001 -0.000 8.150 0.002
0.002 0.003 -0.000 0.001 4.363 -0.001 0.002 8.140
-0.001 -0.001 8.141 -0.000 -0.001 15.199 -0.000 -0.001
-0.003 -0.003 -0.000 8.150 0.002 -0.000 15.215 0.004
0.004 0.005 -0.001 0.002 8.140 -0.001 0.004 15.196
pseudopotential strength for first ion, spin component: 2
19.611 27.368 0.001 0.022 0.007 0.003 0.041 0.013
27.368 38.200 0.002 0.030 0.010 0.004 0.057 0.019
0.001 0.002 4.340 -0.001 -0.001 8.098 -0.002 -0.002
0.022 0.030 -0.001 4.329 -0.003 -0.002 8.078 -0.005
0.007 0.010 -0.001 -0.003 4.340 -0.002 -0.005 8.098
0.003 0.004 8.098 -0.002 -0.002 15.117 -0.003 -0.003
0.041 0.057 -0.002 8.078 -0.005 -0.003 15.081 -0.009
0.013 0.019 -0.002 -0.005 8.098 -0.003 -0.009 15.117
total augmentation occupancy for first ion, spin component: 1
10.104 -5.266 0.032 2.900 0.518 -0.003 -1.041 -0.179
-5.266 3.067 -0.011 -1.956 -0.364 -0.003 0.617 0.109
0.032 -0.011 5.310 -0.360 -0.217 -1.725 0.137 0.099
2.900 -1.956 -0.360 2.956 -0.645 0.137 -0.765 0.254
0.518 -0.364 -0.217 -0.645 5.478 0.100 0.255 -1.776
-0.003 -0.003 -1.725 0.137 0.100 0.584 -0.050 -0.040
-1.041 0.617 0.137 -0.765 0.255 -0.050 0.235 -0.093
-0.179 0.109 0.099 0.254 -1.776 -0.040 -0.093 0.603
total augmentation occupancy for first ion, spin component: 2
0.594 -0.399 0.014 0.036 0.009 -0.002 0.023 0.005
-0.399 0.364 -0.029 -0.305 -0.071 0.003 0.014 0.004
0.014 -0.029 0.109 0.033 0.008 -0.044 0.000 0.001
0.036 -0.305 0.033 0.645 0.122 0.001 -0.062 -0.004
0.009 -0.071 0.008 0.122 0.142 0.001 -0.003 -0.050
-0.002 0.003 -0.044 0.001 0.001 0.017 -0.001 -0.001
0.023 0.014 0.000 -0.062 -0.003 -0.001 0.009 -0.002
0.005 0.004 0.001 -0.004 -0.050 -0.001 -0.002 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1121.84701 2582.71818 723.50516 169.10024 -648.77986 -513.55002
Hartree 1685.86373 3074.87058 1579.01921 191.17566 -531.53216 -430.36447
E(xc) -214.56188 -214.32342 -215.00446 -0.30021 -0.13704 0.07802
Local -3368.13579 -6219.77229 -2879.11557 -363.61541 1170.49509 941.37418
n-local -87.43325 -89.37021 -94.02670 1.30549 -4.43163 -3.14309
augment 13.77836 14.39370 15.14276 -0.23848 1.32506 0.65950
Kinetic 844.41203 847.50487 865.63788 2.19212 12.86582 4.61052
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2856374 -3.0344477 -3.8975717 -0.3805810 -0.1947080 -0.3353681
in kB -0.4386811 -0.4051436 -0.5203834 -0.0508132 -0.0259964 -0.0447766
external PRESSURE = -0.4547361 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.276E+02 0.679E+02 0.122E+03 -.287E+02 -.679E+02 -.123E+03 0.107E+01 -.109E+00 0.113E+01 0.917E-04 0.188E-05 -.720E-04
-.438E+02 -.737E+02 0.158E+03 0.439E+02 0.735E+02 -.158E+03 -.523E-01 -.974E-01 0.330E+00 0.386E-04 0.512E-04 -.822E-04
-.317E+02 -.215E+03 -.277E+02 0.319E+02 0.215E+03 0.284E+02 0.816E-01 -.557E+00 -.112E+00 0.212E-04 0.127E-03 -.634E-04
0.153E+03 0.138E+03 -.842E+02 -.158E+03 -.140E+03 0.870E+02 0.585E+01 0.221E+01 -.286E+01 -.851E-04 -.885E-04 0.357E-04
-.205E+03 -.143E+02 0.933E+02 0.209E+03 0.176E+02 -.966E+02 -.387E+01 -.334E+01 0.406E+01 0.522E-05 -.755E-04 -.331E-05
0.177E+03 -.141E+03 0.442E+02 -.181E+03 0.146E+03 -.470E+02 0.387E+01 -.499E+01 0.280E+01 -.148E-04 0.866E-04 -.658E-04
0.238E+02 -.510E+01 0.812E+02 -.267E+02 0.430E+01 -.857E+02 0.298E+01 0.940E+00 0.461E+01 -.418E-05 0.107E-04 -.410E-04
0.326E+02 -.712E+02 0.153E+02 -.367E+02 0.753E+02 -.168E+02 0.408E+01 -.390E+01 0.128E+01 0.279E-06 0.255E-04 -.223E-04
-.379E+02 -.435E+02 -.558E+02 0.405E+02 0.443E+02 0.601E+02 -.267E+01 -.812E+00 -.472E+01 0.787E-05 0.226E-04 -.269E-04
0.718E+01 0.764E+02 -.353E+02 -.628E+01 -.816E+02 0.374E+02 -.904E+00 0.516E+01 -.218E+01 -.231E-04 -.338E-04 0.124E-04
0.439E+02 -.120E+02 -.653E+02 -.458E+02 0.155E+02 0.694E+02 0.187E+01 -.341E+01 -.411E+01 -.318E-04 -.128E-04 0.240E-04
0.673E+02 0.298E+02 0.358E+02 -.712E+02 -.302E+02 -.397E+02 0.395E+01 0.446E+00 0.393E+01 -.342E-04 -.233E-04 -.497E-05
0.423E+01 0.176E-01 0.273E+00 -.423E+01 -.180E-01 -.273E+00 0.135E-02 0.438E-03 -.168E-03 0.842E-05 0.454E-07 0.886E-06
-.526E+02 0.356E+02 0.668E+02 0.545E+02 -.387E+02 -.712E+02 -.199E+01 0.312E+01 0.432E+01 0.114E-05 0.590E-05 -.137E-04
-.855E+02 -.240E+02 -.250E+02 0.895E+02 0.258E+02 0.276E+02 -.432E+01 -.189E+01 -.278E+01 -.843E-05 0.694E-05 -.320E-04
0.871E+02 -.316E+00 0.891E+01 -.925E+02 -.130E+01 -.919E+01 0.537E+01 0.165E+01 0.297E+00 0.338E-05 0.112E-04 -.172E-05
0.252E+02 -.726E+02 -.366E+02 -.249E+02 0.771E+02 0.397E+02 -.313E+00 -.463E+01 -.311E+01 0.890E-06 0.912E-05 -.225E-04
0.184E+02 -.333E+02 0.677E+02 -.167E+02 0.345E+02 -.726E+02 -.173E+01 -.126E+01 0.508E+01 0.103E-04 0.167E-04 -.554E-05
-.952E+02 0.220E+03 -.302E+02 0.125E+03 -.237E+03 0.323E+02 -.298E+02 0.168E+02 -.207E+01 0.102E-04 0.657E-05 0.188E-04
-.198E+03 0.141E+03 -.119E+03 0.213E+03 -.157E+03 0.145E+03 -.146E+02 0.157E+02 -.263E+02 0.785E-04 -.458E-04 -.206E-03
0.116E+03 -.298E+02 -.163E+03 -.114E+03 0.233E+02 0.194E+03 -.209E+01 0.656E+01 -.307E+02 0.514E-04 0.665E-04 -.200E-03
-----------------------------------------------------------------------------------------------
0.332E+02 -.275E+02 0.511E+02 0.568E-13 0.320E-13 0.568E-13 -.332E+02 0.275E+02 -.511E+02 0.128E-03 0.169E-03 -.772E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.04980 9.38082 10.18541 -0.098705 -0.096937 -0.045369
7.42206 11.72415 9.02877 0.032304 -0.229211 -0.367456
7.21883 12.82298 9.75532 0.262889 0.165661 0.581820
4.57356 7.49641 11.52057 0.204734 -0.019747 -0.007714
8.34510 10.61691 9.44823 0.179983 -0.058508 0.757721
4.26480 11.51488 10.26324 0.026971 0.017635 -0.053388
6.83114 11.53604 8.11840 0.110830 0.134307 0.100847
6.45421 13.55617 9.51064 -0.004003 0.138060 -0.155568
7.76325 12.98849 10.70498 -0.118264 -0.041581 -0.405871
4.74884 6.49605 11.94144 0.005773 0.004079 -0.014841
4.21036 8.15990 12.31899 -0.012889 0.066123 -0.001639
3.80160 7.41623 10.73904 -0.002497 0.028771 -0.053447
24.64495 9.98707 9.68945 0.000353 0.000073 -0.000949
8.71976 10.02128 8.60211 -0.028884 0.070106 -0.081618
9.22012 11.01170 10.01564 -0.340673 -0.114546 -0.239599
3.21456 11.19055 10.20534 -0.049695 0.027911 0.013698
4.32729 12.42899 10.87789 -0.012097 -0.085461 -0.032572
4.61712 11.75929 9.24264 -0.068732 -0.086199 0.155205
5.82421 7.95848 10.99289 0.009289 0.013671 0.077562
7.66998 9.70807 10.37727 0.087752 0.007909 -0.278308
5.04499 10.49653 10.88270 -0.184439 0.057883 0.051485
-----------------------------------------------------------------------------------
total drift: -0.013326 0.000137 0.003925
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.0226674511 eV
energy without entropy= -112.0284653565 energy(sigma->0) = -112.02460009
d Force = 0.1089331E-01[-0.371E-02, 0.255E-01] d Energy = 0.1109659E-01-0.203E-03
d Force = 0.8853232E+01[ 0.894E+01, 0.876E+01] d Ewald = 0.8853487E+01-0.255E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 102( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1006519E-01 (-0.1670728E+00)
number of electron 54.0000018 magnetization 2.0000000
augmentation part 2.4449559 magnetization 0.0448456
free energy = -0.112032726926E+03 energy without entropy= -0.112038524831E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 102( 2) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.3410542E-02 (-0.3634660E-02)
number of electron 54.0000018 magnetization 2.0000000
augmentation part 2.4449758 magnetization 0.0450517
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9985
0.9985
free energy = -0.112036137467E+03 energy without entropy= -0.112041935373E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 102( 3) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.3284142E-03 (-0.1272152E-03)
number of electron 54.0000018 magnetization 2.0000000
augmentation part 2.4446402 magnetization 0.0450571
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3946
0.9250 1.8642
free energy = -0.112036465882E+03 energy without entropy= -0.112042263787E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 102( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.1274864E-03 (-0.4736458E-04)
number of electron 54.0000018 magnetization 2.0000000
augmentation part 2.4449386 magnetization 0.0450473
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3072
2.2294 0.9589 0.7333
free energy = -0.112036338395E+03 energy without entropy= -0.112042136301E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 102( 5) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.3591802E-03 (-0.9364955E-05)
number of electron 54.0000018 magnetization 2.0000000
augmentation part 2.4448968 magnetization 0.0450464
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2618
2.3685 1.0167 1.0167 0.6454
free energy = -0.112036697576E+03 energy without entropy= -0.112042495481E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 102( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.9849413E-04 (-0.2453736E-05)
number of electron 54.0000018 magnetization 2.0000000
augmentation part 2.4447411 magnetization 0.0450531
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2428
2.4675 1.2005 1.2005 0.7036 0.6421
free energy = -0.112036796070E+03 energy without entropy= -0.112042593975E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 102( 7) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.9054030E-05 (-0.3295756E-06)
number of electron 54.0000018 magnetization 2.0000000
augmentation part 2.4447411 magnetization 0.0450531
free energy = -0.112036805124E+03 energy without entropy= -0.112042603029E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9867 2 -59.0121 3 -58.8382 4 -59.5482 5 -59.9253
6 -59.6946 7 -42.2051 8 -42.2560 9 -42.1319 10 -41.8107
11 -41.7606 12 -41.8567 13 -16.1602 14 -42.0094 15 -41.9567
16 -41.9001 17 -41.9136 18 -41.9403 19 -80.4134 20 -80.4054
21 -80.4853
E-fermi : -4.1994 XC(G=0): -0.2597 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5204 1.00000
2 -24.9277 1.00000
3 -24.8602 1.00000
4 -19.5141 1.00000
5 -17.1434 1.00000
6 -16.7911 1.00000
7 -16.5631 1.00000
8 -14.1902 1.00000
9 -12.8918 1.00000
10 -12.0083 1.00000
11 -11.9188 1.00000
12 -11.4674 1.00000
13 -11.0406 1.00000
14 -10.9199 1.00000
15 -10.8411 1.00000
16 -10.5521 1.00000
17 -10.3538 1.00000
18 -9.8481 1.00000
19 -9.2978 1.00000
20 -8.2758 1.00000
21 -7.6828 1.00000
22 -7.5391 1.00000
23 -7.3729 1.00000
24 -7.2669 1.00000
25 -6.8481 1.00000
26 -6.7299 1.00000
27 -6.4124 1.00000
28 -4.3677 1.00000
29 -1.5572 -0.00000
30 -0.5425 -0.00000
31 -0.2901 -0.00000
32 -0.1324 -0.00000
33 -0.0638 -0.00000
34 0.0300 -0.00000
35 0.1723 -0.00000
36 0.2322 -0.00000
37 0.2576 -0.00000
38 0.3068 -0.00000
39 0.3195 -0.00000
40 0.3462 -0.00000
41 0.3848 -0.00000
42 0.3954 -0.00000
43 0.4234 -0.00000
44 0.4827 -0.00000
45 0.5064 -0.00000
46 0.5338 -0.00000
47 0.5582 -0.00000
48 0.5668 -0.00000
49 0.6272 -0.00000
50 0.6536 -0.00000
51 0.6837 -0.00000
52 0.7067 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4067 1.00000
2 -24.8111 1.00000
3 -24.7499 1.00000
4 -19.4974 1.00000
5 -17.1087 1.00000
6 -16.7640 1.00000
7 -16.5359 1.00000
8 -14.1432 1.00000
9 -12.8043 1.00000
10 -11.9824 1.00000
11 -11.8647 1.00000
12 -11.4062 1.00000
13 -10.9564 1.00000
14 -10.8953 1.00000
15 -10.8054 1.00000
16 -10.5226 1.00000
17 -10.3313 1.00000
18 -9.8186 1.00000
19 -9.2334 1.00000
20 -7.9986 1.00000
21 -7.6038 1.00000
22 -7.2346 1.00000
23 -7.1832 1.00000
24 -6.7244 1.00000
25 -6.6803 1.00000
26 -6.3564 1.00000
27 -2.7615 -0.00000
28 -1.4191 -0.00000
29 -0.4639 -0.00000
30 -0.2399 -0.00000
31 -0.0859 -0.00000
32 0.0342 -0.00000
33 0.1096 -0.00000
34 0.2080 -0.00000
35 0.2867 -0.00000
36 0.3129 -0.00000
37 0.3886 -0.00000
38 0.4079 -0.00000
39 0.4398 -0.00000
40 0.4692 -0.00000
41 0.4902 -0.00000
42 0.5146 -0.00000
43 0.5193 -0.00000
44 0.5489 -0.00000
45 0.5747 -0.00000
46 0.6362 -0.00000
47 0.6436 -0.00000
48 0.6869 -0.00000
49 0.7217 -0.00000
50 0.7252 -0.00000
51 0.7445 -0.00000
52 0.7793 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.681 27.465 -0.001 -0.002 0.002 -0.001 -0.002 0.004
27.465 38.334 -0.001 -0.002 0.003 -0.001 -0.003 0.005
-0.001 -0.001 4.364 -0.000 -0.000 8.142 -0.000 -0.001
-0.002 -0.002 -0.000 4.369 0.001 -0.000 8.150 0.002
0.002 0.003 -0.000 0.001 4.363 -0.001 0.002 8.140
-0.001 -0.001 8.142 -0.000 -0.001 15.199 -0.000 -0.001
-0.002 -0.003 -0.000 8.150 0.002 -0.000 15.215 0.004
0.004 0.005 -0.001 0.002 8.140 -0.001 0.004 15.196
pseudopotential strength for first ion, spin component: 2
19.612 27.371 0.001 0.022 0.007 0.002 0.041 0.014
27.371 38.203 0.002 0.030 0.010 0.003 0.057 0.019
0.001 0.002 4.340 -0.001 -0.001 8.097 -0.002 -0.002
0.022 0.030 -0.001 4.329 -0.003 -0.002 8.078 -0.005
0.007 0.010 -0.001 -0.003 4.340 -0.002 -0.005 8.097
0.002 0.003 8.097 -0.002 -0.002 15.117 -0.004 -0.003
0.041 0.057 -0.002 8.078 -0.005 -0.004 15.081 -0.009
0.014 0.019 -0.002 -0.005 8.097 -0.003 -0.009 15.117
total augmentation occupancy for first ion, spin component: 1
10.032 -5.224 0.002 2.899 0.472 0.009 -1.040 -0.161
-5.224 3.045 0.006 -1.957 -0.338 -0.010 0.616 0.099
0.002 0.006 5.301 -0.387 -0.218 -1.722 0.148 0.100
2.899 -1.957 -0.387 2.960 -0.652 0.147 -0.766 0.256
0.472 -0.338 -0.218 -0.652 5.395 0.100 0.257 -1.745
0.009 -0.010 -1.722 0.147 0.100 0.583 -0.054 -0.040
-1.040 0.616 0.148 -0.766 0.257 -0.054 0.235 -0.094
-0.161 0.099 0.100 0.256 -1.745 -0.040 -0.094 0.591
total augmentation occupancy for first ion, spin component: 2
0.593 -0.398 0.013 0.037 0.008 -0.001 0.023 0.006
-0.398 0.364 -0.029 -0.306 -0.071 0.002 0.014 0.003
0.013 -0.029 0.110 0.035 0.008 -0.044 0.000 0.001
0.037 -0.306 0.035 0.644 0.122 0.001 -0.062 -0.005
0.008 -0.071 0.008 0.122 0.140 0.001 -0.003 -0.050
-0.001 0.002 -0.044 0.001 0.001 0.017 -0.001 -0.001
0.023 0.014 0.000 -0.062 -0.003 -0.001 0.009 -0.002
0.006 0.003 0.001 -0.005 -0.050 -0.001 -0.002 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1119.26443 2582.66292 721.60363 171.43119 -650.87680 -512.24018
Hartree 1684.47731 3074.51299 1576.20077 191.68830 -532.07966 -429.68650
E(xc) -214.55510 -214.31798 -215.00001 -0.29626 -0.14326 0.08139
Local -3364.17315 -6219.42195 -2874.22301 -366.02215 1172.86638 939.60413
n-local -87.60704 -89.43597 -94.10377 1.31225 -4.44149 -3.13549
augment 13.79003 14.40051 15.16480 -0.24827 1.32672 0.65122
Kinetic 844.33131 847.42692 865.69579 1.98721 13.06583 4.41551
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5280631 -3.2284143 -3.7176637 -0.1477313 -0.2822803 -0.3099262
in kB -0.4710486 -0.4310410 -0.4963630 -0.0197243 -0.0376886 -0.0413797
external PRESSURE = -0.4661509 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.268E+02 0.678E+02 0.123E+03 -.281E+02 -.678E+02 -.124E+03 0.132E+01 0.452E-01 0.119E+01 -.236E-02 -.112E-02 0.136E-02
-.434E+02 -.732E+02 0.156E+03 0.436E+02 0.731E+02 -.157E+03 -.146E-01 -.886E-01 0.347E+00 0.220E-02 0.287E-02 -.512E-03
-.312E+02 -.214E+03 -.285E+02 0.313E+02 0.214E+03 0.290E+02 0.118E-01 -.596E+00 -.319E+00 0.522E-02 0.338E-02 0.300E-03
0.153E+03 0.138E+03 -.842E+02 -.159E+03 -.140E+03 0.871E+02 0.583E+01 0.225E+01 -.286E+01 0.181E-03 -.133E-02 0.183E-03
-.204E+03 -.162E+02 0.929E+02 0.208E+03 0.195E+02 -.964E+02 -.398E+01 -.339E+01 0.392E+01 0.219E-02 -.722E-03 0.272E-02
0.177E+03 -.141E+03 0.443E+02 -.181E+03 0.146E+03 -.471E+02 0.389E+01 -.499E+01 0.278E+01 0.405E-03 -.583E-02 0.311E-02
0.233E+02 -.542E+01 0.813E+02 -.261E+02 0.464E+01 -.858E+02 0.293E+01 0.910E+00 0.465E+01 -.719E-04 0.158E-03 -.711E-03
0.323E+02 -.711E+02 0.162E+02 -.362E+02 0.750E+02 -.177E+02 0.401E+01 -.388E+01 0.138E+01 0.106E-02 0.333E-03 -.288E-03
-.381E+02 -.435E+02 -.559E+02 0.408E+02 0.443E+02 0.606E+02 -.274E+01 -.830E+00 -.481E+01 0.449E-03 0.100E-03 -.424E-03
0.729E+01 0.764E+02 -.352E+02 -.639E+01 -.815E+02 0.373E+02 -.886E+00 0.515E+01 -.217E+01 0.366E-04 -.653E-05 -.184E-03
0.442E+02 -.120E+02 -.651E+02 -.461E+02 0.154E+02 0.691E+02 0.190E+01 -.339E+01 -.408E+01 0.211E-05 -.148E-03 -.718E-04
0.673E+02 0.297E+02 0.357E+02 -.712E+02 -.302E+02 -.397E+02 0.394E+01 0.438E+00 0.391E+01 0.104E-03 -.234E-03 0.142E-03
0.423E+01 0.171E-01 0.273E+00 -.423E+01 -.175E-01 -.274E+00 0.136E-02 0.432E-03 -.162E-03 -.716E-05 -.115E-04 0.129E-04
-.523E+02 0.353E+02 0.672E+02 0.542E+02 -.383E+02 -.716E+02 -.195E+01 0.309E+01 0.435E+01 -.511E-04 -.154E-03 0.350E-03
-.858E+02 -.241E+02 -.251E+02 0.900E+02 0.260E+02 0.278E+02 -.441E+01 -.193E+01 -.281E+01 -.131E-03 0.209E-04 0.428E-03
0.870E+02 -.340E+00 0.859E+01 -.923E+02 -.126E+01 -.885E+01 0.535E+01 0.163E+01 0.273E+00 -.683E-04 -.820E-03 0.359E-03
0.250E+02 -.725E+02 -.367E+02 -.247E+02 0.770E+02 0.398E+02 -.335E+00 -.462E+01 -.312E+01 -.110E-03 -.696E-03 0.606E-03
0.185E+02 -.333E+02 0.677E+02 -.169E+02 0.345E+02 -.726E+02 -.171E+01 -.127E+01 0.507E+01 -.180E-04 -.731E-03 -.272E-03
-.958E+02 0.219E+03 -.316E+02 0.126E+03 -.235E+03 0.340E+02 -.299E+02 0.166E+02 -.234E+01 -.251E-02 -.300E-02 0.641E-02
-.197E+03 0.142E+03 -.117E+03 0.211E+03 -.159E+03 0.143E+03 -.143E+02 0.161E+02 -.262E+02 0.658E-02 -.537E-02 -.326E-02
0.114E+03 -.298E+02 -.162E+03 -.112E+03 0.233E+02 0.193E+03 -.240E+01 0.648E+01 -.306E+02 -.109E-02 -.280E-02 0.540E-03
-----------------------------------------------------------------------------------------------
0.335E+02 -.277E+02 0.514E+02 -.711E-13 -.711E-14 -.568E-13 -.335E+02 0.277E+02 -.514E+02 0.120E-01 -.161E-01 0.108E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.04813 9.37348 10.18373 0.005981 0.019757 -0.033467
7.42243 11.72928 9.03157 0.156815 -0.232563 -0.231078
7.22215 12.83001 9.76047 0.115363 0.061622 0.206697
4.57402 7.49412 11.52257 0.070175 -0.029442 0.029459
8.34732 10.61543 9.45384 -0.056882 -0.000968 0.474712
4.26149 11.51111 10.26407 0.003669 0.060926 -0.073136
6.84173 11.54712 8.11345 0.096056 0.130476 0.125870
6.46347 13.56622 9.49621 0.054639 0.105127 -0.077334
7.76437 12.99503 10.70286 -0.042196 -0.001509 -0.207721
4.74685 6.49242 11.94297 0.009421 0.024623 -0.019984
4.20404 8.15683 12.32055 0.018714 0.041689 -0.018655
3.80037 7.41497 10.74059 0.034476 0.023935 -0.040371
24.64496 9.98709 9.68934 0.000528 0.000496 -0.000849
8.71652 10.02496 8.60133 0.000363 0.083074 -0.084057
9.21938 11.00667 10.01467 -0.191978 -0.044882 -0.123427
3.20923 11.18742 10.21063 -0.002522 0.033239 0.015556
4.32770 12.42428 10.88055 -0.024091 -0.085843 -0.049395
4.60988 11.75799 9.24191 -0.078324 -0.089176 0.171898
5.82207 7.95811 10.99956 0.078452 0.000817 0.063025
7.67445 9.70279 10.37124 -0.112528 -0.075225 -0.178755
5.04597 10.49565 10.87887 -0.136132 -0.026175 0.051010
-----------------------------------------------------------------------------------
total drift: -0.016991 -0.008778 0.002309
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.0368051237 eV
energy without entropy= -112.0426030291 energy(sigma->0) = -112.03873776
d Force = 0.1417125E-01[ 0.934E-02, 0.190E-01] d Energy = 0.1413767E-01 0.336E-04
d Force = 0.4539254E+01[ 0.456E+01, 0.451E+01] d Ewald = 0.4539266E+01-0.123E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.014138 1 .order -0.014171 -0.019006 -0.009336
(g-gl).g = 0.106E+00 g.g = 0.942E-01 gl.gl = 0.160E+00
g(Force) = 0.942E-01 g(Stress)= 0.000E+00 ortho =-0.133E-01
gamma = 0.66535
trial = 0.22263
opt step = 0.43758 (harmonic = 0.43758) maximal distance =0.02178321
next E = -112.041346 (d E = -0.01868)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 103( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.5755067E-03 (-0.1558457E+00)
number of electron 54.0000028 magnetization 2.0000000
augmentation part 2.4463384 magnetization 0.0450320
free energy = -0.112037371576E+03 energy without entropy= -0.112043169482E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 103( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3228560E-02 (-0.3409608E-02)
number of electron 54.0000028 magnetization 2.0000001
augmentation part 2.4463876 magnetization 0.0452169
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9965
0.9965
free energy = -0.112040600137E+03 energy without entropy= -0.112046398042E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 103( 3) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.3184458E-03 (-0.1074049E-03)
number of electron 54.0000028 magnetization 2.0000001
augmentation part 2.4460749 magnetization 0.0452352
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3759
0.9238 1.8281
free energy = -0.112040918582E+03 energy without entropy= -0.112046716488E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 103( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.1241220E-03 (-0.4404011E-04)
number of electron 54.0000028 magnetization 2.0000001
augmentation part 2.4463383 magnetization 0.0452430
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3046
2.2207 0.9628 0.7304
free energy = -0.112040794460E+03 energy without entropy= -0.112046592366E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 103( 5) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3653406E-03 (-0.8341638E-05)
number of electron 54.0000028 magnetization 2.0000001
augmentation part 2.4463155 magnetization 0.0452332
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2666
2.3762 1.0203 1.0203 0.6496
free energy = -0.112041159801E+03 energy without entropy= -0.112046957706E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 103( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1016823E-03 (-0.2418066E-05)
number of electron 54.0000028 magnetization 2.0000001
augmentation part 2.4461609 magnetization 0.0452396
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2361
2.4680 1.1859 1.1859 0.6854 0.6553
free energy = -0.112041261483E+03 energy without entropy= -0.112047059389E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 103( 7) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1376940E-04 (-0.2751532E-06)
number of electron 54.0000028 magnetization 2.0000001
augmentation part 2.4461895 magnetization 0.0452350
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2446
2.4736 1.3291 1.3291 0.8569 0.8569 0.6217
free energy = -0.112041275253E+03 energy without entropy= -0.112047073158E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 103( 8) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2996420E-04 (-0.3204255E-06)
number of electron 54.0000028 magnetization 2.0000001
augmentation part 2.4462234 magnetization 0.0452330
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2380
2.5732 1.5360 1.4102 0.9148 0.9148 0.7004 0.6169
free energy = -0.112041305217E+03 energy without entropy= -0.112047103122E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 103( 9) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1995703E-04 (-0.6724762E-07)
number of electron 54.0000028 magnetization 2.0000001
augmentation part 2.4462209 magnetization 0.0452325
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2211
2.5939 1.8044 1.2285 0.9725 0.9725 0.8821 0.6996 0.6150
free energy = -0.112041325174E+03 energy without entropy= -0.112047123079E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 103( 10) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1231149E-04 (-0.4273835E-07)
number of electron 54.0000028 magnetization 2.0000001
augmentation part 2.4462179 magnetization 0.0452318
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2810
2.6278 2.1380 1.3888 1.3888 0.9580 0.9580 0.7873 0.6171 0.6653
free energy = -0.112041337485E+03 energy without entropy= -0.112047135391E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 103( 11) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1868683E-04 (-0.4553147E-07)
number of electron 54.0000028 magnetization 2.0000001
augmentation part 2.4462204 magnetization 0.0452315
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2635
2.6940 2.2331 1.4816 1.4816 0.9333 0.9333 0.8019 0.8019 0.6218 0.6525
free energy = -0.112041356172E+03 energy without entropy= -0.112047154078E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 103( 12) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.7221293E-05 (-0.1779537E-07)
number of electron 54.0000028 magnetization 2.0000001
augmentation part 2.4462204 magnetization 0.0452315
free energy = -0.112041363394E+03 energy without entropy= -0.112047161299E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0085 2 -59.0026 3 -58.8279 4 -59.5605 5 -59.9052
6 -59.6926 7 -42.1977 8 -42.2211 9 -42.1968 10 -41.8111
11 -41.7504 12 -41.8476 13 -17.9962 14 -41.9804 15 -42.0044
16 -41.8853 17 -41.8995 18 -41.9259 19 -80.4409 20 -80.4036
21 -80.4880
E-fermi : -4.2147 XC(G=0): -0.2621 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5374 1.00000
2 -24.9418 1.00000
3 -24.8934 1.00000
4 -19.4774 1.00000
5 -17.1468 1.00000
6 -16.7776 1.00000
7 -16.5574 1.00000
8 -14.1899 1.00000
9 -12.9067 1.00000
10 -11.9970 1.00000
11 -11.9156 1.00000
12 -11.4807 1.00000
13 -11.0443 1.00000
14 -10.9277 1.00000
15 -10.8373 1.00000
16 -10.5547 1.00000
17 -10.3706 1.00000
18 -9.8359 1.00000
19 -9.3241 1.00000
20 -8.2700 1.00000
21 -7.6654 1.00000
22 -7.5391 1.00000
23 -7.3622 1.00000
24 -7.2602 1.00000
25 -6.8525 1.00000
26 -6.7185 1.00000
27 -6.4014 1.00000
28 -4.3831 1.00000
29 -1.5487 -0.00000
30 -0.5425 -0.00000
31 -0.2979 -0.00000
32 -0.1313 -0.00000
33 -0.0649 -0.00000
34 0.0318 -0.00000
35 0.1710 -0.00000
36 0.2331 -0.00000
37 0.2538 -0.00000
38 0.3012 -0.00000
39 0.3189 -0.00000
40 0.3482 -0.00000
41 0.3804 -0.00000
42 0.4027 -0.00000
43 0.4213 -0.00000
44 0.4827 -0.00000
45 0.5082 -0.00000
46 0.5239 -0.00000
47 0.5542 -0.00000
48 0.5683 -0.00000
49 0.6204 -0.00000
50 0.6486 -0.00000
51 0.6847 -0.00000
52 0.7044 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4241 1.00000
2 -24.8270 1.00000
3 -24.7797 1.00000
4 -19.4609 1.00000
5 -17.1115 1.00000
6 -16.7500 1.00000
7 -16.5300 1.00000
8 -14.1432 1.00000
9 -12.8197 1.00000
10 -11.9633 1.00000
11 -11.8685 1.00000
12 -11.4183 1.00000
13 -10.9625 1.00000
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50 0.7267 -0.00000
51 0.7440 -0.00000
52 0.7770 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.682 27.468 -0.001 -0.001 0.002 -0.002 -0.002 0.004
27.468 38.338 -0.001 -0.002 0.003 -0.002 -0.003 0.005
-0.001 -0.001 4.364 -0.000 -0.000 8.142 -0.000 -0.001
-0.001 -0.002 -0.000 4.369 0.001 -0.000 8.150 0.002
0.002 0.003 -0.000 0.001 4.363 -0.001 0.002 8.140
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-0.002 -0.003 -0.000 8.150 0.002 -0.000 15.215 0.004
0.004 0.005 -0.001 0.002 8.140 -0.001 0.004 15.196
pseudopotential strength for first ion, spin component: 2
19.614 27.373 0.001 0.022 0.007 0.002 0.041 0.014
27.373 38.206 0.002 0.031 0.010 0.003 0.057 0.019
0.001 0.002 4.340 -0.001 -0.001 8.097 -0.002 -0.002
0.022 0.031 -0.001 4.329 -0.003 -0.002 8.078 -0.005
0.007 0.010 -0.001 -0.003 4.340 -0.002 -0.005 8.097
0.002 0.003 8.097 -0.002 -0.002 15.117 -0.004 -0.003
0.041 0.057 -0.002 8.078 -0.005 -0.004 15.081 -0.009
0.014 0.019 -0.002 -0.005 8.097 -0.003 -0.009 15.116
total augmentation occupancy for first ion, spin component: 1
9.963 -5.184 -0.024 2.899 0.428 0.019 -1.039 -0.144
-5.184 3.023 0.021 -1.958 -0.314 -0.016 0.616 0.089
-0.024 0.021 5.290 -0.413 -0.219 -1.718 0.157 0.100
2.899 -1.958 -0.413 2.963 -0.659 0.157 -0.767 0.258
0.428 -0.314 -0.219 -0.659 5.316 0.100 0.260 -1.716
0.019 -0.016 -1.718 0.157 0.100 0.582 -0.058 -0.040
-1.039 0.616 0.157 -0.767 0.260 -0.058 0.236 -0.094
-0.144 0.089 0.100 0.258 -1.716 -0.040 -0.094 0.580
total augmentation occupancy for first ion, spin component: 2
0.592 -0.398 0.012 0.039 0.007 -0.001 0.023 0.006
-0.398 0.365 -0.030 -0.308 -0.070 0.002 0.015 0.003
0.012 -0.030 0.110 0.037 0.009 -0.044 0.000 0.001
0.039 -0.308 0.037 0.643 0.121 0.001 -0.062 -0.005
0.007 -0.070 0.009 0.121 0.139 0.001 -0.003 -0.050
-0.001 0.002 -0.044 0.001 0.001 0.017 -0.001 -0.001
0.023 0.015 0.000 -0.062 -0.003 -0.001 0.009 -0.002
0.006 0.003 0.001 -0.005 -0.050 -0.001 -0.002 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1116.75909 2582.54603 719.79514 173.71527 -652.84295 -510.98080
Hartree 1683.10104 3074.13274 1573.49938 192.19249 -532.57323 -429.02602
E(xc) -214.54651 -214.31072 -214.99387 -0.29231 -0.14912 0.08440
Local -3360.28251 -6218.98472 -2869.54897 -368.37857 1175.06516 937.89096
n-local -87.77668 -89.49519 -94.17462 1.31219 -4.44920 -3.13198
augment 13.80143 14.40787 15.18648 -0.25743 1.32771 0.64314
Kinetic 844.24947 847.35335 865.74349 1.78906 13.25481 4.22971
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.7505249 -3.4064999 -3.5488347 0.0807115 -0.3668191 -0.2905995
in kB -0.5007505 -0.4548181 -0.4738219 0.0107762 -0.0489758 -0.0387993
external PRESSURE = -0.4764635 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.260E+02 0.677E+02 0.123E+03 -.275E+02 -.678E+02 -.124E+03 0.156E+01 0.199E+00 0.124E+01 -.269E-03 -.208E-03 0.186E-03
-.430E+02 -.727E+02 0.155E+03 0.432E+02 0.726E+02 -.156E+03 0.188E-01 -.798E-01 0.361E+00 -.412E-04 -.178E-03 0.147E-03
-.306E+02 -.213E+03 -.291E+02 0.306E+02 0.213E+03 0.295E+02 -.605E-01 -.631E+00 -.515E+00 0.159E-03 -.225E-03 -.508E-04
0.153E+03 0.138E+03 -.843E+02 -.159E+03 -.141E+03 0.872E+02 0.580E+01 0.229E+01 -.286E+01 -.211E-03 -.370E-03 0.436E-04
-.203E+03 -.180E+02 0.926E+02 0.207E+03 0.214E+02 -.961E+02 -.408E+01 -.343E+01 0.378E+01 -.373E-03 0.569E-04 0.243E-03
0.178E+03 -.141E+03 0.443E+02 -.182E+03 0.146E+03 -.472E+02 0.391E+01 -.499E+01 0.276E+01 0.429E-03 -.891E-03 0.232E-03
0.228E+02 -.573E+01 0.814E+02 -.256E+02 0.498E+01 -.859E+02 0.287E+01 0.880E+00 0.469E+01 -.292E-04 -.251E-04 0.684E-05
0.319E+02 -.709E+02 0.171E+02 -.357E+02 0.748E+02 -.185E+02 0.394E+01 -.385E+01 0.148E+01 0.878E-04 -.472E-04 -.515E-04
-.382E+02 -.435E+02 -.561E+02 0.411E+02 0.444E+02 0.610E+02 -.281E+01 -.847E+00 -.490E+01 0.812E-04 -.371E-04 0.422E-04
0.738E+01 0.764E+02 -.351E+02 -.650E+01 -.815E+02 0.372E+02 -.869E+00 0.515E+01 -.216E+01 0.800E-05 -.307E-04 -.443E-04
0.444E+02 -.120E+02 -.649E+02 -.463E+02 0.153E+02 0.689E+02 0.193E+01 -.336E+01 -.406E+01 0.207E-04 -.864E-04 -.346E-04
0.672E+02 0.297E+02 0.357E+02 -.711E+02 -.301E+02 -.396E+02 0.393E+01 0.430E+00 0.389E+01 0.408E-04 -.787E-04 0.168E-04
0.423E+01 0.166E-01 0.273E+00 -.423E+01 -.170E-01 -.274E+00 0.137E-02 0.420E-03 -.154E-03 -.976E-05 -.207E-05 0.746E-05
-.520E+02 0.350E+02 0.676E+02 0.540E+02 -.379E+02 -.720E+02 -.192E+01 0.306E+01 0.437E+01 -.141E-03 0.300E-04 0.108E-03
-.861E+02 -.242E+02 -.251E+02 0.906E+02 0.262E+02 0.279E+02 -.450E+01 -.196E+01 -.284E+01 -.807E-04 0.213E-04 0.898E-04
0.869E+02 -.364E+00 0.829E+01 -.921E+02 -.122E+01 -.852E+01 0.533E+01 0.162E+01 0.249E+00 0.172E-04 -.188E-03 0.296E-04
0.248E+02 -.724E+02 -.368E+02 -.245E+02 0.770E+02 0.398E+02 -.356E+00 -.461E+01 -.313E+01 0.734E-04 -.152E-03 0.457E-04
0.186E+02 -.334E+02 0.677E+02 -.170E+02 0.345E+02 -.725E+02 -.169E+01 -.128E+01 0.507E+01 0.735E-04 -.136E-03 -.350E-04
-.963E+02 0.218E+03 -.329E+02 0.126E+03 -.234E+03 0.356E+02 -.300E+02 0.164E+02 -.259E+01 -.183E-03 -.675E-03 0.763E-04
-.195E+03 0.144E+03 -.116E+03 0.209E+03 -.161E+03 0.142E+03 -.141E+02 0.165E+02 -.261E+02 -.451E-03 -.154E-03 0.584E-03
0.113E+03 -.298E+02 -.161E+03 -.110E+03 0.233E+02 0.191E+03 -.269E+01 0.639E+01 -.305E+02 0.163E-03 -.912E-03 0.477E-03
-----------------------------------------------------------------------------------------------
0.338E+02 -.279E+02 0.517E+02 0.995E-13 0.462E-13 0.171E-12 -.338E+02 0.279E+02 -.517E+02 -.635E-03 -.429E-02 0.212E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.04652 9.36640 10.18210 0.105216 0.137931 -0.025314
7.42278 11.73424 9.03428 0.271572 -0.235231 -0.105028
7.22536 12.83678 9.76544 -0.039159 -0.030388 -0.159674
4.57447 7.49191 11.52450 -0.060432 -0.041060 0.065511
8.34947 10.61401 9.45926 -0.284129 0.053501 0.197795
4.25831 11.50748 10.26488 -0.022141 0.104342 -0.094438
6.85196 11.55782 8.10867 0.083767 0.126593 0.152562
6.47242 13.57592 9.48228 0.117007 0.066362 0.002429
7.76545 13.00133 10.70082 0.036621 0.038703 -0.009709
4.74492 6.48891 11.94443 0.012788 0.043878 -0.025285
4.19793 8.15385 12.32206 0.049247 0.017289 -0.035619
3.79918 7.41376 10.74209 0.069842 0.018684 -0.028192
24.64497 9.98711 9.68923 0.000659 0.000370 -0.001013
8.71339 10.02852 8.60058 0.028045 0.096841 -0.084756
9.21866 11.00181 10.01373 -0.042805 0.023664 -0.008640
3.20407 11.18441 10.21574 0.043184 0.037302 0.017149
4.32809 12.41973 10.88311 -0.035901 -0.086908 -0.065624
4.60290 11.75674 9.24120 -0.087427 -0.092839 0.187863
5.82000 7.95775 11.00601 0.146225 -0.011968 0.050780
7.67876 9.69769 10.36541 -0.302311 -0.158421 -0.079115
5.04691 10.49479 10.87517 -0.089868 -0.108647 0.048319
-----------------------------------------------------------------------------------
total drift: -0.019590 -0.006409 0.006135
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.0413633935 eV
energy without entropy= -112.0471612989 energy(sigma->0) = -112.04329603
d Force = 0.4460717E-02[-0.929E-04, 0.901E-02] d Energy = 0.4558270E-02-0.976E-04
d Force = 0.4430700E+01[ 0.445E+01, 0.441E+01] d Ewald = 0.4430716E+01-0.163E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 104( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.5643250E-02 (-0.3926778E-01)
number of electron 54.0000022 magnetization 2.0000001
augmentation part 2.4465831 magnetization 0.0451401
free energy = -0.112046999423E+03 energy without entropy= -0.112052797328E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 104( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1009030E-02 (-0.9743124E-03)
number of electron 54.0000022 magnetization 2.0000001
augmentation part 2.4466692 magnetization 0.0451435
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8785
0.8785
free energy = -0.112048008453E+03 energy without entropy= -0.112053806358E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 104( 3) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.1214414E-03 (-0.2892635E-04)
number of electron 54.0000022 magnetization 2.0000001
augmentation part 2.4466926 magnetization 0.0451387
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3172
0.9307 1.7038
free energy = -0.112048129894E+03 energy without entropy= -0.112053927800E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 104( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.8129081E-04 (-0.2436603E-04)
number of electron 54.0000022 magnetization 2.0000001
augmentation part 2.4466040 magnetization 0.0451317
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2270
2.0725 0.9021 0.7063
free energy = -0.112048048604E+03 energy without entropy= -0.112053846509E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 104( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1465718E-03 (-0.4204002E-05)
number of electron 54.0000022 magnetization 2.0000001
augmentation part 2.4466326 magnetization 0.0451251
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2547
2.2720 1.0464 1.0464 0.6542
free energy = -0.112048195175E+03 energy without entropy= -0.112053993081E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 104( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1926065E-04 (-0.2437346E-05)
number of electron 54.0000022 magnetization 2.0000001
augmentation part 2.4466793 magnetization 0.0451168
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1615
2.3700 1.0417 1.0417 0.6847 0.6695
free energy = -0.112048214436E+03 energy without entropy= -0.112054012341E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 104( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1273058E-05 (-0.2491233E-06)
number of electron 54.0000022 magnetization 2.0000001
augmentation part 2.4466793 magnetization 0.0451168
free energy = -0.112048215709E+03 energy without entropy= -0.112054013614E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0028 2 -59.0032 3 -58.8351 4 -59.5540 5 -59.9123
6 -59.6856 7 -42.2138 8 -42.2282 9 -42.1966 10 -41.8193
11 -41.7518 12 -41.8443 13 -17.2916 14 -41.9394 15 -42.0179
16 -41.8869 17 -41.9145 18 -41.9622 19 -80.4242 20 -80.4254
21 -80.4783
E-fermi : -4.2117 XC(G=0): -0.2642 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5318 1.00000
2 -24.9473 1.00000
3 -24.8866 1.00000
4 -19.4819 1.00000
5 -17.1488 1.00000
6 -16.7864 1.00000
7 -16.5584 1.00000
8 -14.2041 1.00000
9 -12.9017 1.00000
10 -12.0044 1.00000
11 -11.9103 1.00000
12 -11.4841 1.00000
13 -11.0489 1.00000
14 -10.9286 1.00000
15 -10.8391 1.00000
16 -10.5480 1.00000
17 -10.3692 1.00000
18 -9.8267 1.00000
19 -9.3349 1.00000
20 -8.2810 1.00000
21 -7.6707 1.00000
22 -7.5390 1.00000
23 -7.3681 1.00000
24 -7.2565 1.00000
25 -6.8435 1.00000
26 -6.7161 1.00000
27 -6.4067 1.00000
28 -4.3800 1.00000
29 -1.5659 -0.00000
30 -0.5476 -0.00000
31 -0.3013 -0.00000
32 -0.1327 -0.00000
33 -0.0649 -0.00000
34 0.0312 -0.00000
35 0.1750 -0.00000
36 0.2354 -0.00000
37 0.2511 -0.00000
38 0.2903 -0.00000
39 0.3251 -0.00000
40 0.3503 -0.00000
41 0.3733 -0.00000
42 0.4072 -0.00000
43 0.4140 -0.00000
44 0.4816 -0.00000
45 0.5014 -0.00000
46 0.5224 -0.00000
47 0.5518 -0.00000
48 0.5825 -0.00000
49 0.6200 -0.00000
50 0.6492 -0.00000
51 0.6840 -0.00000
52 0.7046 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4177 1.00000
2 -24.8257 1.00000
3 -24.7810 1.00000
4 -19.4656 1.00000
5 -17.1136 1.00000
6 -16.7589 1.00000
7 -16.5311 1.00000
8 -14.1573 1.00000
9 -12.8151 1.00000
10 -11.9699 1.00000
11 -11.8637 1.00000
12 -11.4217 1.00000
13 -10.9710 1.00000
14 -10.8979 1.00000
15 -10.8040 1.00000
16 -10.5179 1.00000
17 -10.3470 1.00000
18 -9.7995 1.00000
19 -9.2709 1.00000
20 -7.9988 1.00000
21 -7.5921 1.00000
22 -7.2310 1.00000
23 -7.1706 1.00000
24 -6.7214 1.00000
25 -6.6674 1.00000
26 -6.3502 1.00000
27 -2.7750 -0.00000
28 -1.4293 -0.00000
29 -0.4840 -0.00000
30 -0.2470 -0.00000
31 -0.0864 -0.00000
32 0.0278 -0.00000
33 0.1125 -0.00000
34 0.2002 -0.00000
35 0.2853 -0.00000
36 0.3023 -0.00000
37 0.3870 -0.00000
38 0.3978 -0.00000
39 0.4392 -0.00000
40 0.4686 -0.00000
41 0.4953 -0.00000
42 0.5146 -0.00000
43 0.5216 -0.00000
44 0.5509 -0.00000
45 0.5736 -0.00000
46 0.6304 -0.00000
47 0.6426 -0.00000
48 0.6684 -0.00000
49 0.7112 -0.00000
50 0.7280 -0.00000
51 0.7478 -0.00000
52 0.7790 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.682 27.467 -0.001 -0.002 0.002 -0.001 -0.002 0.004
27.467 38.337 -0.001 -0.002 0.003 -0.002 -0.003 0.006
-0.001 -0.001 4.364 -0.000 -0.000 8.142 -0.000 -0.000
-0.002 -0.002 -0.000 4.369 0.001 -0.000 8.150 0.002
0.002 0.003 -0.000 0.001 4.363 -0.000 0.002 8.140
-0.001 -0.002 8.142 -0.000 -0.000 15.199 -0.000 -0.001
-0.002 -0.003 -0.000 8.150 0.002 -0.000 15.215 0.004
0.004 0.006 -0.000 0.002 8.140 -0.001 0.004 15.196
pseudopotential strength for first ion, spin component: 2
19.613 27.372 0.001 0.022 0.008 0.002 0.041 0.014
27.372 38.205 0.002 0.030 0.011 0.003 0.057 0.020
0.001 0.002 4.340 -0.001 -0.001 8.097 -0.002 -0.002
0.022 0.030 -0.001 4.329 -0.003 -0.002 8.078 -0.005
0.008 0.011 -0.001 -0.003 4.340 -0.002 -0.005 8.097
0.002 0.003 8.097 -0.002 -0.002 15.117 -0.004 -0.003
0.041 0.057 -0.002 8.078 -0.005 -0.004 15.081 -0.009
0.014 0.020 -0.002 -0.005 8.097 -0.003 -0.009 15.116
total augmentation occupancy for first ion, spin component: 1
9.987 -5.198 -0.004 2.894 0.479 0.011 -1.038 -0.163
-5.198 3.030 0.009 -1.955 -0.345 -0.012 0.615 0.101
-0.004 0.009 5.271 -0.409 -0.215 -1.711 0.156 0.099
2.894 -1.955 -0.409 2.965 -0.655 0.156 -0.767 0.257
0.479 -0.345 -0.215 -0.655 5.363 0.099 0.259 -1.734
0.011 -0.012 -1.711 0.156 0.099 0.579 -0.057 -0.039
-1.038 0.615 0.156 -0.767 0.259 -0.057 0.236 -0.094
-0.163 0.101 0.099 0.257 -1.734 -0.039 -0.094 0.587
total augmentation occupancy for first ion, spin component: 2
0.592 -0.399 0.012 0.038 0.008 -0.001 0.023 0.006
-0.399 0.365 -0.030 -0.307 -0.071 0.002 0.014 0.003
0.012 -0.030 0.110 0.037 0.009 -0.044 0.000 0.001
0.038 -0.307 0.037 0.642 0.122 0.001 -0.062 -0.005
0.008 -0.071 0.009 0.122 0.140 0.001 -0.003 -0.050
-0.001 0.002 -0.044 0.001 0.001 0.017 -0.001 -0.001
0.023 0.014 0.000 -0.062 -0.003 -0.001 0.009 -0.002
0.006 0.003 0.001 -0.005 -0.050 -0.001 -0.002 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1116.90438 2583.45015 718.70092 174.13914 -655.15181 -511.00362
Hartree 1682.69294 3075.05691 1572.89587 192.40823 -533.60095 -429.34734
E(xc) -214.57009 -214.32404 -215.01280 -0.29273 -0.15535 0.08429
Local -3359.88144 -6220.84602 -2867.94347 -368.96061 1178.12235 938.29477
n-local -87.73434 -89.55669 -94.25051 1.32300 -4.44018 -3.12391
augment 13.79668 14.40703 15.19669 -0.25948 1.32965 0.64070
Kinetic 844.27766 847.39026 865.98840 1.76395 13.45847 4.25913
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5700760 -3.4782648 -3.4807473 0.1214853 -0.4378240 -0.1959898
in kB -0.4766579 -0.4643998 -0.4647312 0.0162201 -0.0584560 -0.0261675
external PRESSURE = -0.4685963 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.268E+02 0.679E+02 0.123E+03 -.283E+02 -.679E+02 -.124E+03 0.140E+01 0.126E+00 0.124E+01 0.689E-03 0.267E-02 -.313E-03
-.432E+02 -.733E+02 0.155E+03 0.434E+02 0.733E+02 -.155E+03 -.495E-01 0.137E-01 0.445E+00 0.319E-02 0.596E-03 -.158E-02
-.302E+02 -.212E+03 -.290E+02 0.303E+02 0.213E+03 0.293E+02 -.105E-01 -.632E+00 -.533E+00 0.280E-02 0.264E-02 -.108E-02
0.153E+03 0.138E+03 -.841E+02 -.159E+03 -.140E+03 0.870E+02 0.579E+01 0.231E+01 -.287E+01 0.214E-03 -.131E-03 0.480E-03
-.204E+03 -.181E+02 0.915E+02 0.208E+03 0.215E+02 -.952E+02 -.406E+01 -.351E+01 0.365E+01 0.389E-03 0.510E-02 -.349E-03
0.178E+03 -.141E+03 0.442E+02 -.182E+03 0.146E+03 -.470E+02 0.388E+01 -.502E+01 0.280E+01 0.753E-03 0.108E-02 -.582E-03
0.228E+02 -.601E+01 0.815E+02 -.257E+02 0.525E+01 -.861E+02 0.290E+01 0.847E+00 0.472E+01 0.528E-03 0.549E-03 0.679E-04
0.317E+02 -.709E+02 0.173E+02 -.356E+02 0.748E+02 -.188E+02 0.392E+01 -.386E+01 0.150E+01 0.358E-03 0.481E-03 -.299E-03
-.382E+02 -.435E+02 -.561E+02 0.410E+02 0.444E+02 0.610E+02 -.281E+01 -.851E+00 -.489E+01 0.444E-03 0.231E-03 -.177E-03
0.738E+01 0.765E+02 -.350E+02 -.649E+01 -.816E+02 0.372E+02 -.875E+00 0.517E+01 -.217E+01 -.626E-04 -.226E-03 0.131E-03
0.445E+02 -.120E+02 -.648E+02 -.464E+02 0.154E+02 0.689E+02 0.193E+01 -.337E+01 -.406E+01 -.109E-03 0.166E-03 0.211E-03
0.672E+02 0.296E+02 0.357E+02 -.710E+02 -.301E+02 -.397E+02 0.392E+01 0.423E+00 0.389E+01 -.298E-03 -.717E-04 -.729E-04
0.423E+01 0.164E-01 0.273E+00 -.423E+01 -.168E-01 -.274E+00 0.136E-02 0.424E-03 -.149E-03 -.129E-04 0.146E-04 0.435E-05
-.520E+02 0.347E+02 0.675E+02 0.539E+02 -.376E+02 -.719E+02 -.190E+01 0.300E+01 0.434E+01 -.942E-05 0.713E-03 0.156E-03
-.863E+02 -.241E+02 -.250E+02 0.908E+02 0.261E+02 0.279E+02 -.454E+01 -.196E+01 -.282E+01 -.202E-03 0.640E-03 -.163E-04
0.869E+02 -.340E+00 0.815E+01 -.922E+02 -.124E+01 -.837E+01 0.533E+01 0.162E+01 0.234E+00 0.250E-03 0.457E-03 -.165E-03
0.248E+02 -.725E+02 -.369E+02 -.244E+02 0.770E+02 0.400E+02 -.363E+00 -.462E+01 -.315E+01 0.111E-03 0.107E-03 -.307E-03
0.185E+02 -.334E+02 0.678E+02 -.169E+02 0.346E+02 -.729E+02 -.170E+01 -.129E+01 0.512E+01 0.866E-04 0.362E-03 0.569E-04
-.962E+02 0.218E+03 -.337E+02 0.126E+03 -.234E+03 0.364E+02 -.300E+02 0.163E+02 -.272E+01 0.352E-02 0.183E-02 0.267E-02
-.195E+03 0.145E+03 -.115E+03 0.209E+03 -.162E+03 0.141E+03 -.141E+02 0.168E+02 -.259E+02 -.397E-02 -.119E-02 -.449E-02
0.113E+03 -.299E+02 -.160E+03 -.111E+03 0.234E+02 0.191E+03 -.258E+01 0.641E+01 -.305E+02 0.718E-03 0.102E-02 -.120E-02
-----------------------------------------------------------------------------------------------
0.339E+02 -.280E+02 0.517E+02 0.995E-13 -.355E-13 -.284E-13 -.339E+02 0.279E+02 -.517E+02 0.938E-02 0.170E-01 -.685E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.04738 9.36598 10.18128 -0.011256 0.082944 0.000823
7.42637 11.73275 9.03376 0.168165 0.002389 0.046018
7.22584 12.83848 9.76492 0.021703 -0.154432 -0.233018
4.57383 7.49070 11.52594 -0.027158 0.003992 0.017443
8.34648 10.61426 9.46346 -0.166042 -0.069833 0.004811
4.25704 11.50770 10.26392 -0.039772 0.005511 0.007693
6.85618 11.56274 8.10915 0.063231 0.087451 0.092622
6.47667 13.57975 9.47802 0.112332 0.062650 -0.002328
7.76625 13.00377 10.70006 0.025119 0.037771 -0.004429
4.74449 6.48839 11.94456 0.015612 0.017090 -0.010243
4.19668 8.15316 12.32206 0.045818 0.021238 -0.021152
3.79971 7.41362 10.74219 0.072097 0.015880 -0.026877
24.64498 9.98712 9.68918 0.000659 0.000511 -0.001000
8.71278 10.03086 8.59926 -0.002773 0.140113 0.010127
9.21789 11.00062 10.01333 -0.032325 0.029216 0.040135
3.20304 11.18396 10.21753 0.038913 0.039185 0.011490
4.32775 12.41722 10.88306 -0.031730 -0.041347 -0.043543
4.59963 11.75516 9.24339 -0.049907 -0.066124 0.084563
5.82124 7.95749 11.00864 0.119729 -0.000647 0.040340
7.67622 9.69409 10.36260 -0.225529 -0.129874 -0.039019
5.04605 10.49314 10.87465 -0.096886 -0.083686 0.025545
-----------------------------------------------------------------------------------
total drift: -0.019693 -0.009262 0.005864
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.0482157091 eV
energy without entropy= -112.0540136144 energy(sigma->0) = -112.05014834
d Force = 0.6870957E-02[ 0.495E-02, 0.880E-02] d Energy = 0.6852316E-02 0.186E-04
d Force = 0.4482036E-01[ 0.496E-01, 0.400E-01] d Ewald = 0.4480732E-01 0.130E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.006852 1 .order -0.006871 -0.008796 -0.004946
(g-gl).g = 0.234E-01 g.g = 0.332E-01 gl.gl = 0.942E-01
g(Force) = 0.332E-01 g(Stress)= 0.000E+00 ortho =-0.432E-03
gamma = 0.24895
trial = 0.26562
opt step = 0.60679 (harmonic = 0.60679) maximal distance =0.01122579
next E = -112.051411 (d E = -0.01005)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 105( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1301786E-02 (-0.6479845E-01)
number of electron 54.0000010 magnetization 2.0000001
augmentation part 2.4470336 magnetization 0.0450167
free energy = -0.112049516222E+03 energy without entropy= -0.112055314127E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 105( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1543507E-02 (-0.1605035E-02)
number of electron 54.0000011 magnetization 2.0000001
augmentation part 2.4472077 magnetization 0.0450106
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8875
0.8875
free energy = -0.112051059729E+03 energy without entropy= -0.112056857634E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 105( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1502514E-03 (-0.4726800E-04)
number of electron 54.0000011 magnetization 2.0000001
augmentation part 2.4472347 magnetization 0.0450091
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3222
0.9322 1.7123
free energy = -0.112051209980E+03 energy without entropy= -0.112057007885E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 105( 4) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.1067008E-03 (-0.3989710E-04)
number of electron 54.0000011 magnetization 2.0000001
augmentation part 2.4471149 magnetization 0.0450000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2288
2.0784 0.9026 0.7054
free energy = -0.112051103279E+03 energy without entropy= -0.112056901185E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 105( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2045421E-03 (-0.7005343E-05)
number of electron 54.0000011 magnetization 2.0000000
augmentation part 2.4471537 magnetization 0.0449933
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2513
2.2747 1.0375 1.0375 0.6556
free energy = -0.112051307821E+03 energy without entropy= -0.112057105727E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 105( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2471297E-04 (-0.4157442E-05)
number of electron 54.0000011 magnetization 2.0000000
augmentation part 2.4472206 magnetization 0.0449840
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1577
2.3692 1.0327 1.0327 0.6972 0.6566
free energy = -0.112051332534E+03 energy without entropy= -0.112057130440E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 105( 7) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3410250E-05 (-0.3662904E-06)
number of electron 54.0000011 magnetization 2.0000000
augmentation part 2.4472206 magnetization 0.0449840
free energy = -0.112051335945E+03 energy without entropy= -0.112057133850E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9955 2 -59.0049 3 -58.8447 4 -59.5446 5 -59.9224
6 -59.6771 7 -42.2354 8 -42.2379 9 -42.1974 10 -41.8286
11 -41.7521 12 -41.8386 13 -17.4702 14 -41.8878 15 -42.0361
16 -41.8888 17 -41.9339 18 -42.0096 19 -80.4024 20 -80.4531
21 -80.4661
E-fermi : -4.2074 XC(G=0): -0.2690 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5283 1.00000
2 -24.9668 1.00000
3 -24.8612 1.00000
4 -19.4888 1.00000
5 -17.1513 1.00000
6 -16.7980 1.00000
7 -16.5592 1.00000
8 -14.2228 1.00000
9 -12.8959 1.00000
10 -12.0158 1.00000
11 -11.9039 1.00000
12 -11.4873 1.00000
13 -11.0569 1.00000
14 -10.9293 1.00000
15 -10.8402 1.00000
16 -10.5381 1.00000
17 -10.3662 1.00000
18 -9.8161 1.00000
19 -9.3480 1.00000
20 -8.2955 1.00000
21 -7.6774 1.00000
22 -7.5389 1.00000
23 -7.3753 1.00000
24 -7.2513 1.00000
25 -6.8314 1.00000
26 -6.7137 1.00000
27 -6.4124 1.00000
28 -4.3758 1.00000
29 -1.5889 -0.00000
30 -0.5511 -0.00000
31 -0.3009 -0.00000
32 -0.1337 -0.00000
33 -0.0649 -0.00000
34 0.0291 -0.00000
35 0.1723 -0.00000
36 0.2338 -0.00000
37 0.2487 -0.00000
38 0.2844 -0.00000
39 0.3239 -0.00000
40 0.3510 -0.00000
41 0.3686 -0.00000
42 0.4054 -0.00000
43 0.4099 -0.00000
44 0.4773 -0.00000
45 0.4927 -0.00000
46 0.5213 -0.00000
47 0.5480 -0.00000
48 0.5799 -0.00000
49 0.6151 -0.00000
50 0.6431 -0.00000
51 0.6772 -0.00000
52 0.6994 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4131 1.00000
2 -24.8456 1.00000
3 -24.7567 1.00000
4 -19.4727 1.00000
5 -17.1163 1.00000
6 -16.7705 1.00000
7 -16.5319 1.00000
8 -14.1760 1.00000
9 -12.8099 1.00000
10 -11.9799 1.00000
11 -11.8581 1.00000
12 -11.4250 1.00000
13 -10.9842 1.00000
14 -10.8935 1.00000
15 -10.8059 1.00000
16 -10.5084 1.00000
17 -10.3445 1.00000
18 -9.7895 1.00000
19 -9.2837 1.00000
20 -8.0165 1.00000
21 -7.5941 1.00000
22 -7.2369 1.00000
23 -7.1678 1.00000
24 -6.7097 1.00000
25 -6.6650 1.00000
26 -6.3557 1.00000
27 -2.7710 -0.00000
28 -1.4507 -0.00000
29 -0.4901 -0.00000
30 -0.2463 -0.00000
31 -0.0894 -0.00000
32 0.0269 -0.00000
33 0.1087 -0.00000
34 0.1948 -0.00000
35 0.2803 -0.00000
36 0.2985 -0.00000
37 0.3820 -0.00000
38 0.3973 -0.00000
39 0.4366 -0.00000
40 0.4615 -0.00000
41 0.4896 -0.00000
42 0.5100 -0.00000
43 0.5183 -0.00000
44 0.5490 -0.00000
45 0.5690 -0.00000
46 0.6219 -0.00000
47 0.6372 -0.00000
48 0.6625 -0.00000
49 0.7012 -0.00000
50 0.7270 -0.00000
51 0.7460 -0.00000
52 0.7766 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.681 27.466 -0.001 -0.002 0.002 -0.001 -0.003 0.005
27.466 38.336 -0.001 -0.002 0.003 -0.002 -0.004 0.007
-0.001 -0.001 4.364 -0.000 -0.000 8.142 -0.000 -0.000
-0.002 -0.002 -0.000 4.369 0.001 -0.000 8.150 0.002
0.002 0.003 -0.000 0.001 4.363 -0.000 0.002 8.140
-0.001 -0.002 8.142 -0.000 -0.000 15.199 0.000 -0.001
-0.003 -0.004 -0.000 8.150 0.002 0.000 15.215 0.005
0.005 0.007 -0.000 0.002 8.140 -0.001 0.005 15.196
pseudopotential strength for first ion, spin component: 2
19.613 27.371 0.001 0.022 0.008 0.003 0.041 0.015
27.371 38.204 0.002 0.030 0.011 0.004 0.056 0.020
0.001 0.002 4.340 -0.001 -0.001 8.097 -0.002 -0.002
0.022 0.030 -0.001 4.329 -0.003 -0.002 8.078 -0.005
0.008 0.011 -0.001 -0.003 4.340 -0.002 -0.005 8.097
0.003 0.004 8.097 -0.002 -0.002 15.117 -0.004 -0.003
0.041 0.056 -0.002 8.078 -0.005 -0.004 15.081 -0.009
0.015 0.020 -0.002 -0.005 8.097 -0.003 -0.009 15.117
total augmentation occupancy for first ion, spin component: 1
10.018 -5.216 0.021 2.887 0.545 0.002 -1.036 -0.189
-5.216 3.040 -0.006 -1.950 -0.386 -0.006 0.613 0.116
0.021 -0.006 5.246 -0.404 -0.210 -1.701 0.155 0.097
2.887 -1.950 -0.404 2.967 -0.651 0.155 -0.768 0.256
0.545 -0.386 -0.210 -0.651 5.425 0.097 0.258 -1.757
0.002 -0.006 -1.701 0.155 0.097 0.575 -0.057 -0.039
-1.036 0.613 0.155 -0.768 0.258 -0.057 0.236 -0.094
-0.189 0.116 0.097 0.256 -1.757 -0.039 -0.094 0.595
total augmentation occupancy for first ion, spin component: 2
0.593 -0.399 0.013 0.037 0.009 -0.001 0.023 0.005
-0.399 0.365 -0.031 -0.306 -0.072 0.003 0.014 0.004
0.013 -0.031 0.109 0.038 0.009 -0.044 -0.000 0.001
0.037 -0.306 0.038 0.641 0.123 0.001 -0.062 -0.005
0.009 -0.072 0.009 0.123 0.142 0.001 -0.003 -0.050
-0.001 0.003 -0.044 0.001 0.001 0.017 -0.001 -0.001
0.023 0.014 -0.000 -0.062 -0.003 -0.001 0.009 -0.002
0.005 0.004 0.001 -0.005 -0.050 -0.001 -0.002 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1117.07042 2584.60685 717.30636 174.69161 -658.10024 -511.02687
Hartree 1682.15474 3076.22998 1572.12519 192.68518 -534.91247 -429.75653
E(xc) -214.60005 -214.34066 -215.03670 -0.29326 -0.16335 0.08413
Local -3359.33244 -6223.21502 -2865.89429 -369.71546 1182.02656 938.80409
n-local -87.67430 -89.62606 -94.34732 1.32996 -4.42606 -3.11275
augment 13.79027 14.40569 15.20937 -0.26219 1.33202 0.63756
Kinetic 844.31524 847.43851 866.30302 1.73236 13.72015 4.29514
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3319762 -3.5565758 -3.3902197 0.1682091 -0.5233875 -0.0752316
in kB -0.4448681 -0.4748554 -0.4526444 0.0224584 -0.0698800 -0.0100445
external PRESSURE = -0.4574560 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.279E+02 0.681E+02 0.123E+03 -.292E+02 -.681E+02 -.124E+03 0.120E+01 0.236E-01 0.123E+01 0.112E-02 0.417E-02 -.549E-03
-.436E+02 -.741E+02 0.155E+03 0.437E+02 0.742E+02 -.155E+03 -.140E+00 0.133E+00 0.550E+00 0.427E-02 0.133E-02 -.206E-02
-.298E+02 -.212E+03 -.287E+02 0.298E+02 0.212E+03 0.290E+02 0.531E-01 -.632E+00 -.555E+00 0.371E-02 0.377E-02 -.150E-02
0.153E+03 0.138E+03 -.839E+02 -.159E+03 -.140E+03 0.867E+02 0.578E+01 0.233E+01 -.288E+01 0.155E-03 0.114E-03 0.621E-03
-.204E+03 -.183E+02 0.902E+02 0.208E+03 0.217E+02 -.939E+02 -.402E+01 -.360E+01 0.349E+01 0.867E-03 0.718E-02 -.493E-03
0.177E+03 -.141E+03 0.440E+02 -.181E+03 0.145E+03 -.467E+02 0.384E+01 -.506E+01 0.285E+01 0.109E-02 0.198E-02 -.890E-03
0.228E+02 -.637E+01 0.816E+02 -.257E+02 0.560E+01 -.863E+02 0.293E+01 0.803E+00 0.476E+01 0.721E-03 0.860E-03 0.855E-04
0.315E+02 -.709E+02 0.175E+02 -.353E+02 0.748E+02 -.190E+02 0.390E+01 -.388E+01 0.153E+01 0.478E-03 0.688E-03 -.416E-03
-.382E+02 -.435E+02 -.560E+02 0.410E+02 0.444E+02 0.609E+02 -.282E+01 -.856E+00 -.489E+01 0.591E-03 0.353E-03 -.266E-03
0.738E+01 0.766E+02 -.350E+02 -.648E+01 -.818E+02 0.372E+02 -.882E+00 0.519E+01 -.217E+01 -.107E-03 -.283E-03 0.191E-03
0.446E+02 -.121E+02 -.648E+02 -.465E+02 0.155E+02 0.688E+02 0.194E+01 -.339E+01 -.406E+01 -.158E-03 0.298E-03 0.273E-03
0.671E+02 0.296E+02 0.358E+02 -.709E+02 -.300E+02 -.397E+02 0.391E+01 0.414E+00 0.390E+01 -.422E-03 -.288E-04 -.107E-03
0.423E+01 0.162E-01 0.274E+00 -.423E+01 -.166E-01 -.274E+00 0.135E-02 0.435E-03 -.153E-03 -.111E-04 0.232E-04 0.455E-05
-.520E+02 0.344E+02 0.675E+02 0.539E+02 -.371E+02 -.716E+02 -.188E+01 0.293E+01 0.429E+01 0.631E-04 0.105E-02 0.211E-03
-.864E+02 -.240E+02 -.249E+02 0.910E+02 0.260E+02 0.278E+02 -.458E+01 -.196E+01 -.279E+01 -.212E-03 0.924E-03 -.132E-04
0.869E+02 -.310E+00 0.796E+01 -.922E+02 -.128E+01 -.817E+01 0.533E+01 0.163E+01 0.213E+00 0.312E-03 0.734E-03 -.251E-03
0.247E+02 -.725E+02 -.371E+02 -.243E+02 0.772E+02 0.402E+02 -.372E+00 -.464E+01 -.319E+01 0.174E-03 0.284E-03 -.434E-03
0.185E+02 -.334E+02 0.680E+02 -.167E+02 0.347E+02 -.733E+02 -.172E+01 -.130E+01 0.520E+01 0.147E-03 0.629E-03 0.294E-04
-.960E+02 0.217E+03 -.346E+02 0.126E+03 -.234E+03 0.375E+02 -.300E+02 0.162E+02 -.288E+01 0.468E-02 0.326E-02 0.326E-02
-.195E+03 0.146E+03 -.114E+03 0.209E+03 -.163E+03 0.140E+03 -.142E+02 0.172E+02 -.258E+02 -.452E-02 -.698E-03 -.582E-02
0.114E+03 -.301E+02 -.160E+03 -.111E+03 0.236E+02 0.190E+03 -.244E+01 0.643E+01 -.304E+02 0.118E-02 0.231E-02 -.176E-02
-----------------------------------------------------------------------------------------------
0.341E+02 -.280E+02 0.516E+02 0.284E-13 -.139E-12 0.568E-13 -.341E+02 0.280E+02 -.516E+02 0.141E-01 0.289E-01 -.989E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.04847 9.36545 10.18022 -0.155675 0.003987 0.028913
7.43098 11.73084 9.03310 0.031518 0.304847 0.233859
7.22646 12.84066 9.76426 0.098893 -0.308827 -0.322513
4.57301 7.48915 11.52778 0.014446 0.062269 -0.044275
8.34265 10.61458 9.46886 -0.014080 -0.224095 -0.240825
4.25542 11.50799 10.26269 -0.064202 -0.119989 0.144367
6.86160 11.56905 8.10977 0.036645 0.037684 0.015943
6.48213 13.58468 9.47256 0.106815 0.057642 -0.007778
7.76728 13.00690 10.69910 0.010166 0.037081 0.002911
4.74394 6.48773 11.94473 0.018985 -0.017410 0.009505
4.19508 8.15227 12.32207 0.041109 0.026604 -0.002191
3.80038 7.41345 10.74232 0.074681 0.012475 -0.024776
24.64500 9.98713 9.68913 0.000309 0.000932 -0.000650
8.71201 10.03386 8.59757 -0.041592 0.192692 0.129966
9.21691 10.99909 10.01281 -0.019742 0.035859 0.102371
3.20172 11.18338 10.21983 0.033602 0.042002 0.004623
4.32732 12.41399 10.88299 -0.026550 0.017461 -0.014551
4.59543 11.75314 9.24620 -0.001256 -0.031009 -0.051201
5.82283 7.95715 11.01202 0.086588 0.014240 0.026177
7.67295 9.68947 10.35900 -0.123407 -0.092744 0.013611
5.04494 10.49101 10.87399 -0.107254 -0.051703 -0.003487
-----------------------------------------------------------------------------------
total drift: -0.012420 -0.017813 -0.001860
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.0513359445 eV
energy without entropy= -112.0571338499 energy(sigma->0) = -112.05326858
d Force = 0.3171743E-02[-0.918E-05, 0.635E-02] d Energy = 0.3120235E-02 0.515E-04
d Force = 0.7181707E-01[ 0.799E-01, 0.637E-01] d Ewald = 0.7178944E-01 0.276E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 106( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3997606E-02 (-0.4739106E-01)
number of electron 54.0000000 magnetization 2.0000000
augmentation part 2.4476424 magnetization 0.0449000
free energy = -0.112055330140E+03 energy without entropy= -0.112061128046E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 106( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1037644E-02 (-0.1078063E-02)
number of electron 54.0000000 magnetization 2.0000000
augmentation part 2.4482040 magnetization 0.0448938
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9174
0.9174
free energy = -0.112056367784E+03 energy without entropy= -0.112062165689E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 106( 3) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1145918E-03 (-0.3426586E-04)
number of electron 54.0000000 magnetization 2.0000000
augmentation part 2.4482700 magnetization 0.0448787
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2472
0.9889 1.5055
free energy = -0.112056482376E+03 energy without entropy= -0.112062280281E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 106( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.8294492E-04 (-0.1638256E-04)
number of electron 54.0000000 magnetization 2.0000000
augmentation part 2.4480292 magnetization 0.0448800
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2714
2.0406 1.0593 0.7143
free energy = -0.112056399431E+03 energy without entropy= -0.112062197336E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 106( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1447630E-03 (-0.3426787E-05)
number of electron 54.0000000 magnetization 2.0000000
augmentation part 2.4480327 magnetization 0.0448678
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2969
2.3028 1.1199 1.1199 0.6450
free energy = -0.112056544194E+03 energy without entropy= -0.112062342099E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 106( 6) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.4996804E-04 (-0.6014274E-06)
number of electron 54.0000000 magnetization 2.0000000
augmentation part 2.4480994 magnetization 0.0448668
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2411
2.4152 1.2281 1.2281 0.6934 0.6409
free energy = -0.112056594162E+03 energy without entropy= -0.112062392067E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 106( 7) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2529896E-05 (-0.1290274E-06)
number of electron 54.0000000 magnetization 2.0000000
augmentation part 2.4480994 magnetization 0.0448668
free energy = -0.112056596692E+03 energy without entropy= -0.112062394597E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9875 2 -58.9986 3 -58.8450 4 -59.5378 5 -59.9271
6 -59.6734 7 -42.2221 8 -42.2284 9 -42.1663 10 -41.8242
11 -41.7521 12 -41.8399 13 -16.8099 14 -41.9086 15 -42.0199
16 -41.9020 17 -41.9436 18 -42.0173 19 -80.3881 20 -80.4680
21 -80.4668
E-fermi : -4.2039 XC(G=0): -0.2668 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5311 1.00000
2 -24.9785 1.00000
3 -24.8464 1.00000
4 -19.5186 1.00000
5 -17.1566 1.00000
6 -16.8080 1.00000
7 -16.5615 1.00000
8 -14.2129 1.00000
9 -12.8946 1.00000
10 -12.0243 1.00000
11 -11.9104 1.00000
12 -11.4920 1.00000
13 -11.0580 1.00000
14 -10.9284 1.00000
15 -10.8470 1.00000
16 -10.5319 1.00000
17 -10.3593 1.00000
18 -9.8375 1.00000
19 -9.3270 1.00000
20 -8.2883 1.00000
21 -7.6772 1.00000
22 -7.5389 1.00000
23 -7.3784 1.00000
24 -7.2558 1.00000
25 -6.8278 1.00000
26 -6.7381 1.00000
27 -6.4211 1.00000
28 -4.3723 1.00000
29 -1.5663 -0.00000
30 -0.5495 -0.00000
31 -0.2980 -0.00000
32 -0.1350 -0.00000
33 -0.0664 -0.00000
34 0.0316 -0.00000
35 0.1684 -0.00000
36 0.2351 -0.00000
37 0.2541 -0.00000
38 0.2861 -0.00000
39 0.3301 -0.00000
40 0.3521 -0.00000
41 0.3711 -0.00000
42 0.4001 -0.00000
43 0.4108 -0.00000
44 0.4741 -0.00000
45 0.4921 -0.00000
46 0.5250 -0.00000
47 0.5506 -0.00000
48 0.5772 -0.00000
49 0.6200 -0.00000
50 0.6476 -0.00000
51 0.6776 -0.00000
52 0.7008 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4153 1.00000
2 -24.8578 1.00000
3 -24.7424 1.00000
4 -19.5027 1.00000
5 -17.1219 1.00000
6 -16.7807 1.00000
7 -16.5345 1.00000
8 -14.1659 1.00000
9 -12.8090 1.00000
10 -11.9893 1.00000
11 -11.8639 1.00000
12 -11.4300 1.00000
13 -10.9852 1.00000
14 -10.8926 1.00000
15 -10.8122 1.00000
16 -10.5026 1.00000
17 -10.3377 1.00000
18 -9.8100 1.00000
19 -9.2610 1.00000
20 -8.0113 1.00000
21 -7.5950 1.00000
22 -7.2388 1.00000
23 -7.1741 1.00000
24 -6.7122 1.00000
25 -6.6840 1.00000
26 -6.3645 1.00000
27 -2.7639 -0.00000
28 -1.4303 -0.00000
29 -0.4891 -0.00000
30 -0.2467 -0.00000
31 -0.0867 -0.00000
32 0.0252 -0.00000
33 0.1087 -0.00000
34 0.1979 -0.00000
35 0.2848 -0.00000
36 0.3005 -0.00000
37 0.3786 -0.00000
38 0.3974 -0.00000
39 0.4385 -0.00000
40 0.4605 -0.00000
41 0.4964 -0.00000
42 0.5142 -0.00000
43 0.5198 -0.00000
44 0.5573 -0.00000
45 0.5739 -0.00000
46 0.6213 -0.00000
47 0.6377 -0.00000
48 0.6678 -0.00000
49 0.7067 -0.00000
50 0.7306 -0.00000
51 0.7493 -0.00000
52 0.7794 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.681 27.466 -0.000 -0.002 0.003 -0.001 -0.003 0.005
27.466 38.335 -0.001 -0.002 0.004 -0.001 -0.004 0.007
-0.000 -0.001 4.364 0.000 -0.000 8.142 0.000 -0.000
-0.002 -0.002 0.000 4.369 0.001 0.000 8.150 0.002
0.003 0.004 -0.000 0.001 4.363 -0.000 0.002 8.140
-0.001 -0.001 8.142 0.000 -0.000 15.199 0.000 -0.001
-0.003 -0.004 0.000 8.150 0.002 0.000 15.215 0.005
0.005 0.007 -0.000 0.002 8.140 -0.001 0.005 15.197
pseudopotential strength for first ion, spin component: 2
19.612 27.371 0.002 0.022 0.008 0.003 0.040 0.015
27.371 38.203 0.002 0.030 0.011 0.004 0.056 0.021
0.002 0.002 4.340 -0.001 -0.001 8.097 -0.002 -0.002
0.022 0.030 -0.001 4.329 -0.003 -0.002 8.078 -0.005
0.008 0.011 -0.001 -0.003 4.340 -0.002 -0.005 8.098
0.003 0.004 8.097 -0.002 -0.002 15.117 -0.004 -0.003
0.040 0.056 -0.002 8.078 -0.005 -0.004 15.081 -0.009
0.015 0.021 -0.002 -0.005 8.098 -0.003 -0.009 15.117
total augmentation occupancy for first ion, spin component: 1
10.053 -5.237 0.039 2.889 0.583 -0.005 -1.037 -0.203
-5.237 3.052 -0.017 -1.950 -0.409 -0.002 0.614 0.124
0.039 -0.017 5.240 -0.401 -0.216 -1.698 0.154 0.099
2.889 -1.950 -0.401 2.973 -0.650 0.153 -0.771 0.256
0.583 -0.409 -0.216 -0.650 5.469 0.099 0.257 -1.774
-0.005 -0.002 -1.698 0.153 0.099 0.574 -0.056 -0.039
-1.037 0.614 0.154 -0.771 0.257 -0.056 0.237 -0.093
-0.203 0.124 0.099 0.256 -1.774 -0.039 -0.093 0.602
total augmentation occupancy for first ion, spin component: 2
0.593 -0.399 0.013 0.037 0.009 -0.001 0.023 0.005
-0.399 0.365 -0.031 -0.305 -0.073 0.003 0.014 0.004
0.013 -0.031 0.109 0.038 0.009 -0.044 -0.000 0.001
0.037 -0.305 0.038 0.641 0.125 0.001 -0.062 -0.005
0.009 -0.073 0.009 0.125 0.143 0.001 -0.003 -0.050
-0.001 0.003 -0.044 0.001 0.001 0.017 -0.001 -0.001
0.023 0.014 -0.000 -0.062 -0.003 -0.001 0.009 -0.002
0.005 0.004 0.001 -0.005 -0.050 -0.001 -0.002 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1116.85523 2587.07245 716.12343 174.04641 -658.95852 -512.28108
Hartree 1682.18024 3077.59494 1571.67708 192.64390 -535.99450 -430.41151
E(xc) -214.64390 -214.37068 -215.07439 -0.29539 -0.16455 0.08327
Local -3359.22641 -6226.76951 -2864.38396 -369.14565 1184.15265 940.54956
n-local -87.64211 -89.67846 -94.41719 1.31827 -4.43453 -3.09735
augment 13.77940 14.39901 15.21164 -0.25808 1.33037 0.63760
Kinetic 844.52736 847.52918 866.67436 1.81773 13.81737 4.38995
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2260469 -3.2789255 -3.2448897 0.1271829 -0.2517147 -0.1295581
in kB -0.4307249 -0.4377850 -0.4332407 0.0169808 -0.0336076 -0.0172979
external PRESSURE = -0.4339169 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.287E+02 0.681E+02 0.123E+03 -.300E+02 -.681E+02 -.125E+03 0.106E+01 -.144E-01 0.120E+01 0.903E-03 0.269E-02 -.554E-03
-.443E+02 -.735E+02 0.154E+03 0.444E+02 0.734E+02 -.155E+03 -.202E+00 0.729E-01 0.476E+00 0.266E-02 0.337E-02 -.255E-03
-.293E+02 -.212E+03 -.290E+02 0.293E+02 0.213E+03 0.294E+02 0.823E-01 -.489E+00 -.439E+00 0.281E-02 -.954E-04 -.324E-02
0.153E+03 0.138E+03 -.836E+02 -.158E+03 -.140E+03 0.865E+02 0.578E+01 0.232E+01 -.287E+01 -.493E-03 0.784E-03 -.509E-04
-.204E+03 -.180E+02 0.895E+02 0.208E+03 0.214E+02 -.932E+02 -.399E+01 -.355E+01 0.351E+01 0.137E-02 0.346E-02 -.197E-02
0.177E+03 -.141E+03 0.439E+02 -.181E+03 0.145E+03 -.466E+02 0.385E+01 -.507E+01 0.284E+01 -.784E-04 0.105E-02 0.301E-03
0.228E+02 -.651E+01 0.816E+02 -.257E+02 0.575E+01 -.863E+02 0.292E+01 0.784E+00 0.475E+01 0.718E-03 0.751E-03 0.175E-03
0.313E+02 -.710E+02 0.175E+02 -.350E+02 0.749E+02 -.190E+02 0.386E+01 -.389E+01 0.151E+01 0.421E-03 0.309E-03 -.458E-03
-.380E+02 -.436E+02 -.559E+02 0.407E+02 0.445E+02 0.607E+02 -.278E+01 -.871E+00 -.485E+01 0.417E-03 0.107E-03 -.379E-03
0.738E+01 0.766E+02 -.350E+02 -.648E+01 -.818E+02 0.371E+02 -.884E+00 0.519E+01 -.216E+01 -.156E-03 -.142E-03 0.819E-04
0.446E+02 -.121E+02 -.647E+02 -.465E+02 0.155E+02 0.688E+02 0.194E+01 -.339E+01 -.406E+01 -.186E-03 0.314E-03 0.996E-04
0.670E+02 0.296E+02 0.359E+02 -.709E+02 -.300E+02 -.398E+02 0.391E+01 0.413E+00 0.391E+01 -.269E-03 0.106E-03 -.640E-04
0.423E+01 0.160E-01 0.274E+00 -.423E+01 -.164E-01 -.274E+00 0.134E-02 0.443E-03 -.158E-03 -.302E-05 0.164E-04 0.370E-05
-.522E+02 0.342E+02 0.676E+02 0.541E+02 -.370E+02 -.719E+02 -.190E+01 0.291E+01 0.433E+01 0.212E-03 0.701E-03 0.430E-04
-.864E+02 -.240E+02 -.249E+02 0.909E+02 0.259E+02 0.278E+02 -.456E+01 -.196E+01 -.276E+01 0.692E-04 0.500E-03 -.334E-03
0.870E+02 -.348E+00 0.791E+01 -.923E+02 -.126E+01 -.812E+01 0.535E+01 0.163E+01 0.210E+00 0.992E-04 0.416E-03 0.239E-04
0.246E+02 -.726E+02 -.371E+02 -.242E+02 0.773E+02 0.403E+02 -.379E+00 -.465E+01 -.319E+01 0.386E-04 0.233E-03 -.815E-04
0.184E+02 -.334E+02 0.681E+02 -.167E+02 0.347E+02 -.734E+02 -.172E+01 -.130E+01 0.521E+01 0.135E-03 0.431E-03 0.244E-04
-.961E+02 0.218E+03 -.354E+02 0.126E+03 -.234E+03 0.385E+02 -.300E+02 0.162E+02 -.302E+01 0.243E-02 0.333E-02 0.720E-03
-.196E+03 0.146E+03 -.113E+03 0.210E+03 -.163E+03 0.139E+03 -.142E+02 0.174E+02 -.257E+02 -.194E-02 0.408E-03 -.334E-02
0.114E+03 -.302E+02 -.160E+03 -.112E+03 0.236E+02 0.190E+03 -.238E+01 0.649E+01 -.304E+02 -.187E-03 0.112E-02 -.129E-02
-----------------------------------------------------------------------------------------------
0.343E+02 -.282E+02 0.515E+02 -.711E-13 0.107E-13 -.284E-13 -.343E+02 0.282E+02 -.515E+02 0.896E-02 0.199E-01 -.106E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.04754 9.36515 10.17983 -0.234846 -0.049235 0.034497
7.43434 11.73281 9.03515 -0.015926 0.061667 0.018966
7.22792 12.83881 9.76040 0.102745 0.019712 -0.040408
4.57262 7.48880 11.52852 0.066142 0.064051 -0.055395
8.33999 10.61241 9.46985 0.067209 -0.145922 -0.172188
4.25367 11.50690 10.26341 -0.036462 -0.139048 0.146504
6.86554 11.57359 8.11035 0.046936 0.024221 0.019905
6.48685 13.58852 9.46888 0.134768 0.006972 -0.015368
7.76806 13.00935 10.69849 -0.034501 0.012269 -0.070544
4.74378 6.48710 11.94493 0.016056 -0.013185 0.010775
4.19447 8.15197 12.32206 0.037072 0.031051 0.007435
3.80162 7.41347 10.74214 0.066822 0.012379 -0.035293
24.64501 9.98715 9.68908 0.000850 0.000906 -0.000495
8.71106 10.03788 8.59784 -0.032868 0.141549 0.091035
9.21605 10.99847 10.01356 -0.062889 -0.002799 0.097253
3.20120 11.18345 10.22138 -0.010519 0.026956 0.004477
4.32675 12.41206 10.88279 -0.022206 0.045460 0.008044
4.59266 11.75148 9.24750 0.009880 -0.023853 -0.080502
5.82480 7.95708 11.01452 0.045049 0.013480 0.024587
7.66949 9.68545 10.35677 -0.035436 -0.047642 0.002131
5.04307 10.48907 10.87351 -0.107876 -0.038988 0.004584
-----------------------------------------------------------------------------------
total drift: -0.023875 -0.017071 -0.005592
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.0565966918 eV
energy without entropy= -112.0623945971 energy(sigma->0) = -112.05852933
d Force = 0.5277296E-02[ 0.326E-02, 0.729E-02] d Energy = 0.5260747E-02 0.165E-04
d Force =-0.1067529E+01[-0.106E+01,-0.107E+01] d Ewald =-0.1067526E+01-0.337E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.005261 1 .order -0.005277 -0.007292 -0.003263
(g-gl).g = 0.338E-01 g.g = 0.332E-01 gl.gl = 0.332E-01
g(Force) = 0.332E-01 g(Stress)= 0.000E+00 ortho =-0.269E-04
gamma = 1.01844
trial = 0.21997
opt step = 0.39809 (harmonic = 0.39809) maximal distance =0.00854090
next E = -112.057934 (d E = -0.00660)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 107( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3914292E-03 (-0.3108260E-01)
number of electron 53.9999990 magnetization 2.0000000
augmentation part 2.4484779 magnetization 0.0447890
free energy = -0.112056985591E+03 energy without entropy= -0.112062783496E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 107( 2) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7403877E-03 (-0.7101579E-03)
number of electron 53.9999990 magnetization 2.0000000
augmentation part 2.4488997 magnetization 0.0447871
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9139
0.9139
free energy = -0.112057725979E+03 energy without entropy= -0.112063523884E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 107( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.8930518E-04 (-0.2254427E-04)
number of electron 53.9999990 magnetization 2.0000000
augmentation part 2.4489658 magnetization 0.0447749
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2434
0.9948 1.4920
free energy = -0.112057815284E+03 energy without entropy= -0.112063613189E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 107( 4) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.6993049E-04 (-0.1083802E-04)
number of electron 53.9999990 magnetization 2.0000000
augmentation part 2.4487742 magnetization 0.0447786
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2698
2.0304 1.0646 0.7144
free energy = -0.112057745353E+03 energy without entropy= -0.112063543259E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 107( 5) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1045593E-03 (-0.2150138E-05)
number of electron 53.9999990 magnetization 2.0000000
augmentation part 2.4487764 magnetization 0.0447738
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3009
2.3035 1.1286 1.1286 0.6431
free energy = -0.112057849913E+03 energy without entropy= -0.112063647818E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 107( 6) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.3983685E-04 (-0.4883336E-06)
number of electron 53.9999990 magnetization 2.0000000
augmentation part 2.4488279 magnetization 0.0447710
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2393
2.4159 1.2252 1.2252 0.6982 0.6322
free energy = -0.112057889750E+03 energy without entropy= -0.112063687655E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 107( 7) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1837767E-05 (-0.9541498E-07)
number of electron 53.9999990 magnetization 2.0000000
augmentation part 2.4488279 magnetization 0.0447710
free energy = -0.112057891587E+03 energy without entropy= -0.112063689493E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9812 2 -58.9936 3 -58.8453 4 -59.5326 5 -59.9311
6 -59.6701 7 -42.2110 8 -42.2202 9 -42.1407 10 -41.8208
11 -41.7523 12 -41.8412 13 -16.8740 14 -41.9259 15 -42.0067
16 -41.9127 17 -41.9515 18 -42.0233 19 -80.3762 20 -80.4800
21 -80.4673
E-fermi : -4.2011 XC(G=0): -0.2643 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5340 1.00000
2 -24.9875 1.00000
3 -24.8340 1.00000
4 -19.5428 1.00000
5 -17.1612 1.00000
6 -16.8163 1.00000
7 -16.5631 1.00000
8 -14.2047 1.00000
9 -12.8937 1.00000
10 -12.0313 1.00000
11 -11.9159 1.00000
12 -11.4954 1.00000
13 -11.0589 1.00000
14 -10.9277 1.00000
15 -10.8523 1.00000
16 -10.5269 1.00000
17 -10.3536 1.00000
18 -9.8544 1.00000
19 -9.3101 1.00000
20 -8.2821 1.00000
21 -7.6770 1.00000
22 -7.5388 1.00000
23 -7.3810 1.00000
24 -7.2593 1.00000
25 -6.8263 1.00000
26 -6.7567 1.00000
27 -6.4278 1.00000
28 -4.3695 1.00000
29 -1.5478 -0.00000
30 -0.5478 -0.00000
31 -0.2971 -0.00000
32 -0.1345 -0.00000
33 -0.0675 -0.00000
34 0.0340 -0.00000
35 0.1687 -0.00000
36 0.2350 -0.00000
37 0.2580 -0.00000
38 0.2883 -0.00000
39 0.3316 -0.00000
40 0.3539 -0.00000
41 0.3726 -0.00000
42 0.4008 -0.00000
43 0.4123 -0.00000
44 0.4753 -0.00000
45 0.4945 -0.00000
46 0.5253 -0.00000
47 0.5535 -0.00000
48 0.5789 -0.00000
49 0.6228 -0.00000
50 0.6512 -0.00000
51 0.6785 -0.00000
52 0.7023 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4178 1.00000
2 -24.8673 1.00000
3 -24.7303 1.00000
4 -19.5270 1.00000
5 -17.1267 1.00000
6 -16.7891 1.00000
7 -16.5362 1.00000
8 -14.1576 1.00000
9 -12.8085 1.00000
10 -11.9969 1.00000
11 -11.8690 1.00000
12 -11.4336 1.00000
13 -10.9862 1.00000
14 -10.8920 1.00000
15 -10.8171 1.00000
16 -10.4979 1.00000
17 -10.3320 1.00000
18 -9.8262 1.00000
19 -9.2426 1.00000
20 -8.0066 1.00000
21 -7.5958 1.00000
22 -7.2405 1.00000
23 -7.1790 1.00000
24 -6.7260 1.00000
25 -6.6878 1.00000
26 -6.3712 1.00000
27 -2.7582 -0.00000
28 -1.4136 -0.00000
29 -0.4875 -0.00000
30 -0.2458 -0.00000
31 -0.0863 -0.00000
32 0.0239 -0.00000
33 0.1099 -0.00000
34 0.1998 -0.00000
35 0.2881 -0.00000
36 0.3051 -0.00000
37 0.3803 -0.00000
38 0.3974 -0.00000
39 0.4392 -0.00000
40 0.4621 -0.00000
41 0.5010 -0.00000
42 0.5175 -0.00000
43 0.5222 -0.00000
44 0.5620 -0.00000
45 0.5780 -0.00000
46 0.6252 -0.00000
47 0.6394 -0.00000
48 0.6716 -0.00000
49 0.7111 -0.00000
50 0.7333 -0.00000
51 0.7522 -0.00000
52 0.7828 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.680 27.465 -0.000 -0.002 0.003 -0.000 -0.003 0.005
27.465 38.334 -0.000 -0.003 0.004 -0.001 -0.004 0.007
-0.000 -0.000 4.364 0.000 -0.000 8.142 0.000 -0.000
-0.002 -0.003 0.000 4.369 0.001 0.000 8.150 0.002
0.003 0.004 -0.000 0.001 4.363 -0.000 0.002 8.141
-0.000 -0.001 8.142 0.000 -0.000 15.199 0.000 -0.001
-0.003 -0.004 0.000 8.150 0.002 0.000 15.215 0.005
0.005 0.007 -0.000 0.002 8.141 -0.001 0.005 15.197
pseudopotential strength for first ion, spin component: 2
19.612 27.370 0.002 0.022 0.008 0.003 0.040 0.015
27.370 38.203 0.002 0.030 0.011 0.004 0.056 0.021
0.002 0.002 4.340 -0.001 -0.001 8.097 -0.002 -0.002
0.022 0.030 -0.001 4.329 -0.003 -0.002 8.078 -0.005
0.008 0.011 -0.001 -0.003 4.340 -0.002 -0.005 8.098
0.003 0.004 8.097 -0.002 -0.002 15.117 -0.004 -0.003
0.040 0.056 -0.002 8.078 -0.005 -0.004 15.081 -0.009
0.015 0.021 -0.002 -0.005 8.098 -0.003 -0.009 15.118
total augmentation occupancy for first ion, spin component: 1
10.083 -5.255 0.053 2.891 0.615 -0.010 -1.038 -0.216
-5.255 3.062 -0.026 -1.951 -0.428 0.001 0.615 0.131
0.053 -0.026 5.235 -0.398 -0.221 -1.696 0.153 0.101
2.891 -1.951 -0.398 2.978 -0.649 0.153 -0.772 0.256
0.615 -0.428 -0.221 -0.649 5.505 0.101 0.257 -1.788
-0.010 0.001 -1.696 0.153 0.101 0.573 -0.056 -0.040
-1.038 0.615 0.153 -0.772 0.257 -0.056 0.237 -0.093
-0.216 0.131 0.101 0.256 -1.788 -0.040 -0.093 0.607
total augmentation occupancy for first ion, spin component: 2
0.594 -0.399 0.013 0.036 0.010 -0.001 0.023 0.005
-0.399 0.365 -0.032 -0.305 -0.074 0.003 0.014 0.004
0.013 -0.032 0.109 0.039 0.010 -0.044 -0.000 0.001
0.036 -0.305 0.039 0.641 0.126 0.001 -0.062 -0.005
0.010 -0.074 0.010 0.126 0.144 0.001 -0.003 -0.051
-0.001 0.003 -0.044 0.001 0.001 0.017 -0.001 -0.001
0.023 0.014 -0.000 -0.062 -0.003 -0.001 0.009 -0.002
0.005 0.004 0.001 -0.005 -0.051 -0.001 -0.002 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1116.68165 2589.06212 715.16687 173.52617 -659.64969 -513.29694
Hartree 1682.19751 3078.69171 1571.31845 192.61174 -536.86601 -430.94086
E(xc) -214.67954 -214.39509 -215.10501 -0.29708 -0.16555 0.08255
Local -3359.13668 -6229.62965 -2863.16652 -368.68894 1185.86642 941.96254
n-local -87.60970 -89.71497 -94.47046 1.30635 -4.44048 -3.08483
augment 13.77021 14.39341 15.21322 -0.25487 1.32889 0.63764
Kinetic 844.70041 847.60322 866.97726 1.88593 13.89623 4.46687
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1320011 -3.0451106 -3.1220376 0.0893016 -0.0301909 -0.1730421
in kB -0.4181684 -0.4065673 -0.4168382 0.0119231 -0.0040309 -0.0231037
external PRESSURE = -0.4138580 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.293E+02 0.681E+02 0.124E+03 -.305E+02 -.681E+02 -.125E+03 0.947E+00 -.480E-01 0.118E+01 0.669E-03 0.185E-02 -.369E-03
-.448E+02 -.730E+02 0.154E+03 0.450E+02 0.728E+02 -.155E+03 -.248E+00 0.233E-01 0.416E+00 0.236E-02 0.281E-02 -.372E-03
-.289E+02 -.213E+03 -.292E+02 0.289E+02 0.213E+03 0.298E+02 0.107E+00 -.374E+00 -.344E+00 0.246E-02 -.104E-03 -.282E-02
0.153E+03 0.138E+03 -.835E+02 -.158E+03 -.140E+03 0.863E+02 0.579E+01 0.231E+01 -.286E+01 -.130E-03 0.770E-03 -.118E-03
-.204E+03 -.177E+02 0.890E+02 0.208E+03 0.212E+02 -.927E+02 -.396E+01 -.351E+01 0.353E+01 0.128E-02 0.282E-02 -.194E-02
0.177E+03 -.141E+03 0.438E+02 -.181E+03 0.146E+03 -.465E+02 0.386E+01 -.507E+01 0.283E+01 -.241E-03 0.768E-03 0.383E-03
0.227E+02 -.663E+01 0.816E+02 -.256E+02 0.587E+01 -.863E+02 0.291E+01 0.769E+00 0.475E+01 0.654E-03 0.599E-03 0.120E-03
0.311E+02 -.710E+02 0.174E+02 -.348E+02 0.749E+02 -.190E+02 0.382E+01 -.390E+01 0.150E+01 0.368E-03 0.276E-03 -.388E-03
-.378E+02 -.437E+02 -.558E+02 0.405E+02 0.446E+02 0.605E+02 -.275E+01 -.883E+00 -.482E+01 0.357E-03 0.102E-03 -.334E-03
0.739E+01 0.766E+02 -.349E+02 -.649E+01 -.818E+02 0.371E+02 -.886E+00 0.519E+01 -.216E+01 -.114E-03 -.906E-04 0.548E-04
0.447E+02 -.121E+02 -.647E+02 -.466E+02 0.155E+02 0.688E+02 0.195E+01 -.340E+01 -.406E+01 -.144E-03 0.270E-03 0.799E-04
0.670E+02 0.296E+02 0.360E+02 -.709E+02 -.300E+02 -.399E+02 0.391E+01 0.412E+00 0.392E+01 -.206E-03 0.959E-04 -.498E-04
0.423E+01 0.158E-01 0.274E+00 -.423E+01 -.162E-01 -.274E+00 0.134E-02 0.449E-03 -.163E-03 -.133E-06 0.129E-04 0.209E-05
-.523E+02 0.340E+02 0.678E+02 0.542E+02 -.368E+02 -.721E+02 -.193E+01 0.290E+01 0.436E+01 0.233E-03 0.532E-03 -.694E-04
-.863E+02 -.239E+02 -.249E+02 0.907E+02 0.258E+02 0.277E+02 -.454E+01 -.196E+01 -.274E+01 0.115E-03 0.415E-03 -.336E-03
0.870E+02 -.380E+00 0.787E+01 -.925E+02 -.124E+01 -.808E+01 0.537E+01 0.164E+01 0.208E+00 0.585E-04 0.311E-03 0.629E-04
0.245E+02 -.726E+02 -.371E+02 -.242E+02 0.774E+02 0.403E+02 -.385E+00 -.466E+01 -.320E+01 0.806E-06 0.181E-03 -.271E-04
0.184E+02 -.334E+02 0.681E+02 -.167E+02 0.347E+02 -.735E+02 -.172E+01 -.130E+01 0.523E+01 0.979E-04 0.329E-03 0.474E-04
-.961E+02 0.218E+03 -.361E+02 0.126E+03 -.234E+03 0.393E+02 -.301E+02 0.162E+02 -.314E+01 0.215E-02 0.263E-02 0.813E-03
-.196E+03 0.146E+03 -.113E+03 0.210E+03 -.163E+03 0.138E+03 -.143E+02 0.175E+02 -.257E+02 -.200E-02 -.251E-03 -.305E-02
0.114E+03 -.302E+02 -.159E+03 -.112E+03 0.236E+02 0.190E+03 -.234E+01 0.655E+01 -.304E+02 -.393E-03 0.469E-03 -.908E-03
-----------------------------------------------------------------------------------------------
0.344E+02 -.284E+02 0.515E+02 0.995E-13 0.355E-13 0.568E-13 -.344E+02 0.284E+02 -.515E+02 0.757E-02 0.148E-01 -.922E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.04679 9.36490 10.17952 -0.296864 -0.095290 0.036727
7.43706 11.73442 9.03681 -0.049297 -0.140235 -0.157144
7.22910 12.83732 9.75728 0.103636 0.291254 0.191665
4.57231 7.48851 11.52912 0.107050 0.065441 -0.063932
8.33783 10.61065 9.47065 0.133256 -0.083948 -0.114441
4.25225 11.50602 10.26399 -0.010202 -0.153167 0.148588
6.86874 11.57727 8.11082 0.054645 0.013343 0.022837
6.49067 13.59164 9.46591 0.156779 -0.034738 -0.021538
7.76869 13.01133 10.69800 -0.070727 -0.008063 -0.129263
4.74365 6.48660 11.94510 0.012981 -0.009685 0.011651
4.19397 8.15173 12.32204 0.033076 0.034842 0.015068
3.80263 7.41349 10.74200 0.059862 0.012491 -0.044007
24.64503 9.98716 9.68904 0.000562 0.001017 -0.000547
8.71029 10.04113 8.59806 -0.026534 0.100630 0.059397
9.21536 10.99796 10.01417 -0.097892 -0.033833 0.093284
3.20079 11.18351 10.22265 -0.047228 0.014853 0.004260
4.32629 12.41050 10.88263 -0.019379 0.068430 0.026312
4.59041 11.75014 9.24856 0.018253 -0.017761 -0.104729
5.82639 7.95703 11.01654 0.011304 0.013536 0.022943
7.66669 9.68219 10.35497 0.035831 -0.010016 -0.008034
5.04156 10.48749 10.87313 -0.109111 -0.029100 0.010903
-----------------------------------------------------------------------------------
total drift: -0.017850 -0.019267 -0.004973
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.0578915874 eV
energy without entropy= -112.0636894927 energy(sigma->0) = -112.05982422
d Force = 0.1306873E-02[-0.282E-04, 0.264E-02] d Energy = 0.1294896E-02 0.120E-04
d Force =-0.8594374E+00[-0.857E+00,-0.862E+00] d Ewald =-0.8594356E+00-0.179E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 108( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3635253E-02 (-0.4252458E-01)
number of electron 53.9999980 magnetization 2.0000000
augmentation part 2.4491168 magnetization 0.0447373
free energy = -0.112061525003E+03 energy without entropy= -0.112067322908E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 108( 2) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1063763E-02 (-0.9602917E-03)
number of electron 53.9999980 magnetization 2.0000000
augmentation part 2.4498814 magnetization 0.0447435
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8890
0.8890
free energy = -0.112062588766E+03 energy without entropy= -0.112068386671E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 108( 3) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1615350E-03 (-0.3079538E-04)
number of electron 53.9999980 magnetization 2.0000000
augmentation part 2.4498536 magnetization 0.0447496
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3435
0.9001 1.7869
free energy = -0.112062750301E+03 energy without entropy= -0.112068548206E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 108( 4) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) : 0.9598156E-04 (-0.2191377E-04)
number of electron 53.9999980 magnetization 2.0000000
augmentation part 2.4494007 magnetization 0.0447697
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2307
2.1043 0.8976 0.6903
free energy = -0.112062654319E+03 energy without entropy= -0.112068452225E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 108( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1877666E-03 (-0.3648753E-05)
number of electron 53.9999980 magnetization 2.0000000
augmentation part 2.4494832 magnetization 0.0447529
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2535
2.2926 1.0400 1.0400 0.6412
free energy = -0.112062842086E+03 energy without entropy= -0.112068639991E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 108( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1298450E-04 (-0.3028117E-05)
number of electron 53.9999980 magnetization 2.0000000
augmentation part 2.4496695 magnetization 0.0447448
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1706
2.4022 1.0545 1.0545 0.6920 0.6500
free energy = -0.112062855070E+03 energy without entropy= -0.112068652976E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 108( 7) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1001102E-04 (-0.2688936E-06)
number of electron 53.9999980 magnetization 2.0000000
augmentation part 2.4496313 magnetization 0.0447470
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1629
2.3802 1.0476 1.0476 0.9418 0.9418 0.6186
free energy = -0.112062865081E+03 energy without entropy= -0.112068662987E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 108( 8) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.6222192E-05 (-0.2743687E-06)
number of electron 53.9999980 magnetization 2.0000000
augmentation part 2.4496313 magnetization 0.0447470
free energy = -0.112062871304E+03 energy without entropy= -0.112068669209E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9814 2 -58.9888 3 -58.8402 4 -59.5342 5 -59.9238
6 -59.6725 7 -42.2232 8 -42.2265 9 -42.1554 10 -41.8104
11 -41.7492 12 -41.8444 13 -17.0900 14 -41.9721 15 -41.9957
16 -41.9240 17 -41.9461 18 -41.9964 19 -80.3807 20 -80.4745
21 -80.4840
E-fermi : -4.2053 XC(G=0): -0.2563 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5441 1.00000
2 -24.9937 1.00000
3 -24.8469 1.00000
4 -19.5383 1.00000
5 -17.1643 1.00000
6 -16.8200 1.00000
7 -16.5643 1.00000
8 -14.2068 1.00000
9 -12.9055 1.00000
10 -12.0343 1.00000
11 -11.9269 1.00000
12 -11.4987 1.00000
13 -11.0583 1.00000
14 -10.9317 1.00000
15 -10.8606 1.00000
16 -10.5284 1.00000
17 -10.3514 1.00000
18 -9.8558 1.00000
19 -9.3117 1.00000
20 -8.2790 1.00000
21 -7.6759 1.00000
22 -7.5389 1.00000
23 -7.3818 1.00000
24 -7.2644 1.00000
25 -6.8272 1.00000
26 -6.7564 1.00000
27 -6.4333 1.00000
28 -4.3737 1.00000
29 -1.5518 -0.00000
30 -0.5400 -0.00000
31 -0.2903 -0.00000
32 -0.1318 -0.00000
33 -0.0665 -0.00000
34 0.0407 -0.00000
35 0.1754 -0.00000
36 0.2401 -0.00000
37 0.2716 -0.00000
38 0.3028 -0.00000
39 0.3380 -0.00000
40 0.3628 -0.00000
41 0.3801 -0.00000
42 0.4020 -0.00000
43 0.4156 -0.00000
44 0.4809 -0.00000
45 0.5043 -0.00000
46 0.5276 -0.00000
47 0.5621 -0.00000
48 0.5847 -0.00000
49 0.6261 -0.00000
50 0.6641 -0.00000
51 0.6840 -0.00000
52 0.7105 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4282 1.00000
2 -24.8729 1.00000
3 -24.7436 1.00000
4 -19.5226 1.00000
5 -17.1298 1.00000
6 -16.7928 1.00000
7 -16.5376 1.00000
8 -14.1602 1.00000
9 -12.8202 1.00000
10 -11.9992 1.00000
11 -11.8814 1.00000
12 -11.4369 1.00000
13 -10.9826 1.00000
14 -10.8986 1.00000
15 -10.8243 1.00000
16 -10.4995 1.00000
17 -10.3296 1.00000
18 -9.8284 1.00000
19 -9.2440 1.00000
20 -8.0024 1.00000
21 -7.5962 1.00000
22 -7.2422 1.00000
23 -7.1833 1.00000
24 -6.7234 1.00000
25 -6.6919 1.00000
26 -6.3766 1.00000
27 -2.7614 -0.00000
28 -1.4185 -0.00000
29 -0.4808 -0.00000
30 -0.2425 -0.00000
31 -0.0765 -0.00000
32 0.0270 -0.00000
33 0.1102 -0.00000
34 0.2054 -0.00000
35 0.2947 -0.00000
36 0.3152 -0.00000
37 0.3908 -0.00000
38 0.4059 -0.00000
39 0.4406 -0.00000
40 0.4663 -0.00000
41 0.5060 -0.00000
42 0.5236 -0.00000
43 0.5303 -0.00000
44 0.5715 -0.00000
45 0.5921 -0.00000
46 0.6365 -0.00000
47 0.6401 -0.00000
48 0.6804 -0.00000
49 0.7200 -0.00000
50 0.7406 -0.00000
51 0.7588 -0.00000
52 0.7907 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.681 27.465 -0.000 -0.002 0.002 -0.000 -0.003 0.004
27.465 38.334 -0.000 -0.003 0.003 -0.000 -0.004 0.006
-0.000 -0.000 4.364 0.000 -0.000 8.142 0.000 -0.000
-0.002 -0.003 0.000 4.369 0.001 0.000 8.150 0.002
0.002 0.003 -0.000 0.001 4.364 -0.000 0.002 8.141
-0.000 -0.000 8.142 0.000 -0.000 15.199 0.000 -0.001
-0.003 -0.004 0.000 8.150 0.002 0.000 15.215 0.005
0.004 0.006 -0.000 0.002 8.141 -0.001 0.005 15.197
pseudopotential strength for first ion, spin component: 2
19.612 27.371 0.002 0.021 0.008 0.003 0.040 0.015
27.371 38.203 0.003 0.030 0.011 0.005 0.056 0.020
0.002 0.003 4.340 -0.001 -0.001 8.098 -0.002 -0.002
0.021 0.030 -0.001 4.329 -0.003 -0.002 8.078 -0.005
0.008 0.011 -0.001 -0.003 4.340 -0.002 -0.005 8.098
0.003 0.005 8.098 -0.002 -0.002 15.117 -0.004 -0.003
0.040 0.056 -0.002 8.078 -0.005 -0.004 15.081 -0.009
0.015 0.020 -0.002 -0.005 8.098 -0.003 -0.009 15.118
total augmentation occupancy for first ion, spin component: 1
10.099 -5.264 0.051 2.904 0.600 -0.009 -1.043 -0.210
-5.264 3.067 -0.026 -1.959 -0.419 0.001 0.618 0.128
0.051 -0.026 5.250 -0.402 -0.241 -1.702 0.154 0.109
2.904 -1.959 -0.402 2.990 -0.654 0.154 -0.777 0.258
0.600 -0.419 -0.241 -0.654 5.497 0.109 0.259 -1.785
-0.009 0.001 -1.702 0.154 0.109 0.575 -0.057 -0.043
-1.043 0.618 0.154 -0.777 0.259 -0.057 0.239 -0.094
-0.210 0.128 0.109 0.258 -1.785 -0.043 -0.094 0.606
total augmentation occupancy for first ion, spin component: 2
0.594 -0.399 0.013 0.036 0.009 -0.001 0.023 0.005
-0.399 0.365 -0.031 -0.305 -0.074 0.003 0.014 0.004
0.013 -0.031 0.110 0.039 0.009 -0.044 -0.000 0.001
0.036 -0.305 0.039 0.641 0.127 0.001 -0.062 -0.005
0.009 -0.074 0.009 0.127 0.144 0.001 -0.003 -0.051
-0.001 0.003 -0.044 0.001 0.001 0.017 -0.001 -0.001
0.023 0.014 -0.000 -0.062 -0.003 -0.001 0.009 -0.002
0.005 0.004 0.001 -0.005 -0.051 -0.001 -0.002 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1115.75149 2590.34032 714.87133 172.58526 -660.64683 -513.63762
Hartree 1681.75743 3079.37682 1570.96049 192.49178 -537.48943 -431.43070
E(xc) -214.70742 -214.41993 -215.13243 -0.29757 -0.16799 0.08373
Local -3357.74167 -6231.57004 -2862.49728 -367.72656 1187.46966 942.85223
n-local -87.68556 -89.73294 -94.52910 1.28269 -4.45736 -3.09493
augment 13.76719 14.39164 15.21666 -0.24941 1.32914 0.63551
Kinetic 844.87902 847.66893 867.19056 1.95141 13.97389 4.48494
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0353722 -3.0010544 -2.9756355 0.0376047 0.0110947 -0.1068455
in kB -0.4052670 -0.4006851 -0.3972913 0.0050208 0.0014813 -0.0142655
external PRESSURE = -0.4010812 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.295E+02 0.677E+02 0.124E+03 -.307E+02 -.677E+02 -.125E+03 0.102E+01 0.106E-01 0.112E+01 -.843E-03 0.142E-03 0.267E-03
-.450E+02 -.730E+02 0.154E+03 0.452E+02 0.728E+02 -.154E+03 -.264E+00 0.662E-01 0.433E+00 0.110E-02 0.598E-03 -.113E-02
-.288E+02 -.212E+03 -.291E+02 0.288E+02 0.213E+03 0.295E+02 0.109E+00 -.394E+00 -.366E+00 0.137E-02 0.109E-02 -.606E-03
0.153E+03 0.138E+03 -.834E+02 -.158E+03 -.140E+03 0.862E+02 0.579E+01 0.229E+01 -.283E+01 0.369E-03 0.777E-03 -.572E-03
-.203E+03 -.175E+02 0.885E+02 0.207E+03 0.209E+02 -.920E+02 -.398E+01 -.342E+01 0.356E+01 0.665E-03 0.104E-02 -.194E-02
0.177E+03 -.141E+03 0.437E+02 -.181E+03 0.146E+03 -.465E+02 0.390E+01 -.505E+01 0.278E+01 -.304E-03 -.102E-02 0.136E-02
0.227E+02 -.681E+01 0.817E+02 -.256E+02 0.605E+01 -.865E+02 0.293E+01 0.751E+00 0.478E+01 0.351E-03 0.103E-03 -.676E-04
0.311E+02 -.711E+02 0.176E+02 -.347E+02 0.750E+02 -.191E+02 0.382E+01 -.392E+01 0.152E+01 0.310E-03 0.158E-03 -.724E-04
-.378E+02 -.437E+02 -.559E+02 0.405E+02 0.446E+02 0.607E+02 -.276E+01 -.891E+00 -.485E+01 0.486E-04 0.134E-03 -.197E-03
0.745E+01 0.765E+02 -.349E+02 -.657E+01 -.817E+02 0.370E+02 -.878E+00 0.517E+01 -.215E+01 -.503E-04 0.246E-04 -.729E-04
0.447E+02 -.120E+02 -.647E+02 -.466E+02 0.155E+02 0.688E+02 0.195E+01 -.339E+01 -.406E+01 -.564E-04 0.210E-03 -.218E-04
0.670E+02 0.297E+02 0.360E+02 -.708E+02 -.301E+02 -.400E+02 0.391E+01 0.416E+00 0.393E+01 -.426E-04 0.808E-04 -.525E-04
0.423E+01 0.156E-01 0.274E+00 -.423E+01 -.160E-01 -.275E+00 0.134E-02 0.450E-03 -.170E-03 0.561E-05 0.310E-05 0.232E-05
-.525E+02 0.339E+02 0.681E+02 0.545E+02 -.368E+02 -.726E+02 -.196E+01 0.291E+01 0.444E+01 0.163E-04 0.252E-03 -.163E-03
-.862E+02 -.239E+02 -.251E+02 0.906E+02 0.258E+02 0.279E+02 -.452E+01 -.197E+01 -.275E+01 0.316E-04 0.161E-03 -.271E-03
0.871E+02 -.515E+00 0.790E+01 -.926E+02 -.112E+01 -.811E+01 0.540E+01 0.163E+01 0.218E+00 0.151E-04 -.821E-04 0.208E-03
0.244E+02 -.727E+02 -.370E+02 -.241E+02 0.774E+02 0.402E+02 -.388E+00 -.467E+01 -.318E+01 -.437E-04 -.680E-04 0.226E-03
0.185E+02 -.335E+02 0.681E+02 -.168E+02 0.347E+02 -.733E+02 -.170E+01 -.130E+01 0.519E+01 0.251E-04 -.261E-04 0.387E-04
-.966E+02 0.218E+03 -.370E+02 0.127E+03 -.234E+03 0.403E+02 -.302E+02 0.162E+02 -.328E+01 -.576E-03 0.110E-02 0.588E-03
-.196E+03 0.146E+03 -.112E+03 0.210E+03 -.163E+03 0.137E+03 -.142E+02 0.176E+02 -.256E+02 -.152E-02 -.451E-03 -.143E-02
0.114E+03 -.302E+02 -.159E+03 -.111E+03 0.235E+02 0.190E+03 -.240E+01 0.662E+01 -.304E+02 -.175E-02 -.845E-03 0.435E-03
-----------------------------------------------------------------------------------------------
0.344E+02 -.287E+02 0.515E+02 -.711E-13 0.178E-13 0.000E+00 -.345E+02 0.286E+02 -.515E+02 -.874E-03 0.339E-02 -.346E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.04232 9.36346 10.17964 -0.213681 -0.087152 0.011542
7.43936 11.73440 9.03664 -0.048713 -0.073247 -0.068563
7.23164 12.83931 9.75631 0.111636 0.202269 0.117349
4.57330 7.48900 11.52897 0.103221 0.025032 -0.025122
8.33717 10.60774 9.47009 0.086006 0.046402 0.025857
4.25062 11.50319 10.26645 0.023114 -0.059216 0.043972
6.87283 11.58136 8.11160 0.018459 -0.007381 -0.042082
6.49668 13.59453 9.46247 0.130584 -0.015620 -0.034720
7.76850 13.01335 10.69588 -0.033508 0.000870 -0.064227
4.74367 6.48595 11.94543 0.007527 0.020176 0.000098
4.19385 8.15189 12.32221 0.036223 0.027660 0.005315
3.80443 7.41366 10.74130 0.057802 0.015366 -0.049845
24.64504 9.98719 9.68900 0.000328 0.000924 -0.000598
8.70914 10.04584 8.59902 0.024482 -0.003254 -0.049226
9.21341 10.99700 10.01597 -0.110671 -0.058291 0.085307
3.19976 11.18375 10.22405 -0.090742 -0.004589 0.010231
4.32556 12.40967 10.88278 -0.016662 0.053818 0.030030
4.58825 11.74849 9.24839 -0.001704 -0.035415 -0.039140
5.82822 7.95713 11.01898 -0.009281 -0.003295 0.029205
7.66415 9.67860 10.35295 0.024422 0.002445 -0.039144
5.03861 10.48546 10.87285 -0.098843 -0.047501 0.053760
-----------------------------------------------------------------------------------
total drift: -0.013083 -0.017252 -0.004557
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.0628713037 eV
energy without entropy= -112.0686692090 energy(sigma->0) = -112.06480394
d Force = 0.5014002E-02[ 0.377E-02, 0.626E-02] d Energy = 0.4979716E-02 0.343E-04
d Force =-0.5248272E-01[-0.497E-01,-0.553E-01] d Ewald =-0.5248749E-01 0.478E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.004980 1 .order -0.005014 -0.006260 -0.003768
(g-gl).g = 0.247E-01 g.g = 0.246E-01 gl.gl = 0.332E-01
g(Force) = 0.246E-01 g(Stress)= 0.000E+00 ortho =-0.158E-03
gamma = 0.74361
trial = 0.25559
opt step = 0.64204 (harmonic = 0.64204) maximal distance =0.01509899
next E = -112.065754 (d E = -0.00786)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 109( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1174634E-03 (-0.9719645E-01)
number of electron 53.9999965 magnetization 2.0000000
augmentation part 2.4500122 magnetization 0.0446867
free energy = -0.112062982545E+03 energy without entropy= -0.112068780450E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 109( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2158315E-02 (-0.2210447E-02)
number of electron 53.9999965 magnetization 2.0000000
augmentation part 2.4512652 magnetization 0.0447252
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8873
0.8873
free energy = -0.112065140860E+03 energy without entropy= -0.112070938766E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 109( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2257762E-03 (-0.6154286E-04)
number of electron 53.9999965 magnetization 2.0000000
augmentation part 2.4511541 magnetization 0.0447270
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3301
0.9062 1.7541
free energy = -0.112065366636E+03 energy without entropy= -0.112071164542E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 109( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.1246422E-03 (-0.5121853E-04)
number of electron 53.9999965 magnetization 1.9999999
augmentation part 2.4504645 magnetization 0.0447314
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2279
2.0906 0.8936 0.6995
free energy = -0.112065241994E+03 energy without entropy= -0.112071039900E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 109( 5) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3067564E-03 (-0.8435559E-05)
number of electron 53.9999965 magnetization 1.9999999
augmentation part 2.4506115 magnetization 0.0447196
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2559
2.3150 1.0329 1.0329 0.6428
free energy = -0.112065548751E+03 energy without entropy= -0.112071346656E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 109( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2696340E-04 (-0.6402351E-05)
number of electron 53.9999965 magnetization 1.9999999
augmentation part 2.4508518 magnetization 0.0447110
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1659
2.4006 1.0409 1.0409 0.6737 0.6737
free energy = -0.112065575714E+03 energy without entropy= -0.112071373619E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 109( 7) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1785006E-04 (-0.5537686E-06)
number of electron 53.9999965 magnetization 1.9999999
augmentation part 2.4507991 magnetization 0.0447114
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1616
2.3830 1.0609 1.0609 0.9231 0.9231 0.6190
free energy = -0.112065593564E+03 energy without entropy= -0.112071391469E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 109( 8) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1231482E-04 (-0.6398890E-06)
number of electron 53.9999965 magnetization 1.9999999
augmentation part 2.4507610 magnetization 0.0447110
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2044
2.5145 1.3657 1.3657 0.9326 0.9326 0.6952 0.6245
free energy = -0.112065605879E+03 energy without entropy= -0.112071403784E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 109( 9) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1977286E-04 (-0.1025723E-06)
number of electron 53.9999965 magnetization 1.9999999
augmentation part 2.4507612 magnetization 0.0447122
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1863
2.5509 1.7805 1.1753 0.9003 0.9003 0.8267 0.6206 0.7360
free energy = -0.112065625652E+03 energy without entropy= -0.112071423557E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 109( 10) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.6635678E-05 (-0.3499412E-07)
number of electron 53.9999965 magnetization 1.9999999
augmentation part 2.4507612 magnetization 0.0447122
free energy = -0.112065632287E+03 energy without entropy= -0.112071430193E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9823 2 -58.9812 3 -58.8326 4 -59.5373 5 -59.9128
6 -59.6761 7 -42.2416 8 -42.2352 9 -42.1778 10 -41.7960
11 -41.7458 12 -41.8506 13 -17.3052 14 -42.0433 15 -41.9783
16 -41.9414 17 -41.9380 18 -41.9559 19 -80.3894 20 -80.4658
21 -80.5104
E-fermi : -4.2124 XC(G=0): -0.2523 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5623 1.00000
2 -25.0050 1.00000
3 -24.8635 1.00000
4 -19.5311 1.00000
5 -17.1696 1.00000
6 -16.8260 1.00000
7 -16.5667 1.00000
8 -14.2099 1.00000
9 -12.9243 1.00000
10 -12.0394 1.00000
11 -11.9433 1.00000
12 -11.5040 1.00000
13 -11.0591 1.00000
14 -10.9382 1.00000
15 -10.8723 1.00000
16 -10.5318 1.00000
17 -10.3489 1.00000
18 -9.8574 1.00000
19 -9.3137 1.00000
20 -8.2746 1.00000
21 -7.6745 1.00000
22 -7.5390 1.00000
23 -7.3831 1.00000
24 -7.2727 1.00000
25 -6.8298 1.00000
26 -6.7555 1.00000
27 -6.4414 1.00000
28 -4.3808 1.00000
29 -1.5577 -0.00000
30 -0.5370 -0.00000
31 -0.2893 -0.00000
32 -0.1285 -0.00000
33 -0.0647 -0.00000
34 0.0457 -0.00000
35 0.1777 -0.00000
36 0.2414 -0.00000
37 0.2733 -0.00000
38 0.3083 -0.00000
39 0.3401 -0.00000
40 0.3675 -0.00000
41 0.3867 -0.00000
42 0.4074 -0.00000
43 0.4177 -0.00000
44 0.4851 -0.00000
45 0.5117 -0.00000
46 0.5252 -0.00000
47 0.5660 -0.00000
48 0.5857 -0.00000
49 0.6275 -0.00000
50 0.6708 -0.00000
51 0.6862 -0.00000
52 0.7111 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4468 1.00000
2 -24.8843 1.00000
3 -24.7599 1.00000
4 -19.5156 1.00000
5 -17.1351 1.00000
6 -16.7987 1.00000
7 -16.5401 1.00000
8 -14.1640 1.00000
9 -12.8388 1.00000
10 -12.0027 1.00000
11 -11.9005 1.00000
12 -11.4421 1.00000
13 -10.9782 1.00000
14 -10.9093 1.00000
15 -10.8344 1.00000
16 -10.5029 1.00000
17 -10.3266 1.00000
18 -9.8312 1.00000
19 -9.2455 1.00000
20 -7.9964 1.00000
21 -7.5971 1.00000
22 -7.2455 1.00000
23 -7.1897 1.00000
24 -6.7197 1.00000
25 -6.6990 1.00000
26 -6.3845 1.00000
27 -2.7666 -0.00000
28 -1.4256 -0.00000
29 -0.4755 -0.00000
30 -0.2393 -0.00000
31 -0.0720 -0.00000
32 0.0292 -0.00000
33 0.1060 -0.00000
34 0.2100 -0.00000
35 0.3007 -0.00000
36 0.3249 -0.00000
37 0.3952 -0.00000
38 0.4103 -0.00000
39 0.4394 -0.00000
40 0.4722 -0.00000
41 0.5049 -0.00000
42 0.5232 -0.00000
43 0.5323 -0.00000
44 0.5746 -0.00000
45 0.6008 -0.00000
46 0.6370 -0.00000
47 0.6474 -0.00000
48 0.6882 -0.00000
49 0.7277 -0.00000
50 0.7459 -0.00000
51 0.7596 -0.00000
52 0.7977 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.681 27.466 0.000 -0.002 0.002 0.000 -0.003 0.004
27.466 38.335 0.000 -0.003 0.003 0.000 -0.004 0.005
0.000 0.000 4.364 0.000 -0.000 8.142 0.000 -0.000
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0.004 0.005 -0.000 0.002 8.141 -0.001 0.004 15.198
pseudopotential strength for first ion, spin component: 2
19.613 27.371 0.002 0.021 0.008 0.004 0.040 0.014
27.371 38.204 0.003 0.030 0.011 0.005 0.056 0.020
0.002 0.003 4.340 -0.001 -0.001 8.098 -0.002 -0.002
0.021 0.030 -0.001 4.330 -0.003 -0.002 8.078 -0.005
0.008 0.011 -0.001 -0.003 4.341 -0.002 -0.005 8.098
0.004 0.005 8.098 -0.002 -0.002 15.118 -0.004 -0.003
0.040 0.056 -0.002 8.078 -0.005 -0.004 15.082 -0.009
0.014 0.020 -0.002 -0.005 8.098 -0.003 -0.009 15.118
total augmentation occupancy for first ion, spin component: 1
10.122 -5.278 0.050 2.923 0.579 -0.009 -1.051 -0.202
-5.278 3.075 -0.027 -1.970 -0.406 0.001 0.623 0.123
0.050 -0.027 5.272 -0.408 -0.272 -1.710 0.156 0.121
2.923 -1.970 -0.408 3.007 -0.662 0.156 -0.783 0.261
0.579 -0.406 -0.272 -0.662 5.486 0.121 0.263 -1.782
-0.009 0.001 -1.710 0.156 0.121 0.578 -0.057 -0.048
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-0.202 0.123 0.121 0.261 -1.782 -0.048 -0.095 0.605
total augmentation occupancy for first ion, spin component: 2
0.594 -0.399 0.013 0.036 0.008 -0.001 0.023 0.006
-0.399 0.365 -0.031 -0.305 -0.074 0.003 0.014 0.004
0.013 -0.031 0.110 0.039 0.009 -0.044 -0.000 0.001
0.036 -0.305 0.039 0.642 0.129 0.001 -0.062 -0.005
0.008 -0.074 0.009 0.129 0.145 0.001 -0.003 -0.051
-0.001 0.003 -0.044 0.001 0.001 0.017 -0.001 -0.001
0.023 0.014 -0.000 -0.062 -0.003 -0.001 0.009 -0.002
0.006 0.004 0.001 -0.005 -0.051 -0.001 -0.002 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1114.34482 2592.23968 714.44725 171.15464 -662.14846 -514.14573
Hartree 1681.08640 3080.39486 1570.42793 192.30893 -538.42499 -432.16536
E(xc) -214.74882 -214.45670 -215.17320 -0.29817 -0.17168 0.08543
Local -3355.62501 -6234.45342 -2861.50987 -366.26462 1189.87959 944.18215
n-local -87.79312 -89.74825 -94.61506 1.24352 -4.47827 -3.11610
augment 13.76261 14.38924 15.22212 -0.24107 1.32937 0.63237
Kinetic 845.14834 847.76968 867.51593 2.04993 14.09243 4.51034
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8806309 -2.9207683 -2.7407542 -0.0468291 0.0779863 -0.0169048
in kB -0.3846068 -0.3899657 -0.3659312 -0.0062524 0.0104123 -0.0022570
external PRESSURE = -0.3801679 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.297E+02 0.670E+02 0.125E+03 -.309E+02 -.672E+02 -.126E+03 0.113E+01 0.894E-01 0.101E+01 -.734E-03 0.100E-03 0.265E-03
-.452E+02 -.730E+02 0.152E+03 0.455E+02 0.729E+02 -.153E+03 -.288E+00 0.130E+00 0.460E+00 -.193E-04 0.141E-03 -.263E-03
-.288E+02 -.212E+03 -.288E+02 0.288E+02 0.212E+03 0.292E+02 0.112E+00 -.426E+00 -.397E+00 0.187E-05 0.491E-04 -.169E-04
0.153E+03 0.138E+03 -.834E+02 -.159E+03 -.141E+03 0.862E+02 0.579E+01 0.226E+01 -.279E+01 0.150E-04 0.423E-03 -.311E-03
-.203E+03 -.170E+02 0.876E+02 0.207E+03 0.206E+02 -.910E+02 -.402E+01 -.327E+01 0.362E+01 0.179E-04 0.492E-03 -.663E-03
0.177E+03 -.142E+03 0.437E+02 -.181E+03 0.147E+03 -.465E+02 0.395E+01 -.502E+01 0.271E+01 0.385E-03 -.656E-03 0.909E-03
0.227E+02 -.708E+01 0.818E+02 -.257E+02 0.632E+01 -.868E+02 0.295E+01 0.724E+00 0.483E+01 0.111E-03 0.480E-05 -.670E-04
0.309E+02 -.711E+02 0.178E+02 -.346E+02 0.751E+02 -.194E+02 0.381E+01 -.395E+01 0.154E+01 0.827E-04 0.283E-04 -.100E-04
-.377E+02 -.437E+02 -.561E+02 0.405E+02 0.446E+02 0.610E+02 -.277E+01 -.902E+00 -.490E+01 -.510E-04 0.147E-04 0.272E-05
0.754E+01 0.765E+02 -.348E+02 -.668E+01 -.816E+02 0.370E+02 -.865E+00 0.515E+01 -.214E+01 -.814E-04 0.572E-04 -.726E-04
0.448E+02 -.120E+02 -.647E+02 -.467E+02 0.154E+02 0.688E+02 0.195E+01 -.338E+01 -.405E+01 -.652E-04 0.126E-03 -.162E-04
0.670E+02 0.298E+02 0.361E+02 -.708E+02 -.302E+02 -.401E+02 0.391E+01 0.421E+00 0.393E+01 -.348E-04 0.378E-04 -.297E-04
0.423E+01 0.153E-01 0.274E+00 -.423E+01 -.156E-01 -.275E+00 0.135E-02 0.452E-03 -.177E-03 0.164E-05 0.110E-05 0.125E-05
-.528E+02 0.337E+02 0.685E+02 0.549E+02 -.368E+02 -.733E+02 -.201E+01 0.293E+01 0.456E+01 0.211E-04 0.607E-04 -.238E-03
-.860E+02 -.240E+02 -.253E+02 0.903E+02 0.258E+02 0.281E+02 -.448E+01 -.198E+01 -.275E+01 -.321E-05 0.991E-04 -.917E-04
0.873E+02 -.722E+00 0.795E+01 -.929E+02 -.924E+00 -.817E+01 0.544E+01 0.161E+01 0.232E+00 -.534E-05 -.102E-03 0.167E-03
0.243E+02 -.728E+02 -.368E+02 -.239E+02 0.775E+02 0.400E+02 -.392E+00 -.468E+01 -.315E+01 0.452E-04 -.109E-03 0.163E-03
0.185E+02 -.335E+02 0.679E+02 -.168E+02 0.347E+02 -.730E+02 -.167E+01 -.129E+01 0.514E+01 0.700E-04 -.727E-04 0.117E-03
-.975E+02 0.218E+03 -.382E+02 0.128E+03 -.234E+03 0.417E+02 -.305E+02 0.162E+02 -.349E+01 -.964E-03 0.202E-03 -.392E-03
-.195E+03 0.146E+03 -.110E+03 0.209E+03 -.163E+03 0.136E+03 -.141E+02 0.177E+02 -.256E+02 -.619E-03 0.121E-02 -.178E-03
0.113E+03 -.301E+02 -.159E+03 -.111E+03 0.233E+02 0.190E+03 -.249E+01 0.673E+01 -.304E+02 0.131E-03 0.252E-03 0.110E-02
-----------------------------------------------------------------------------------------------
0.345E+02 -.291E+02 0.516E+02 -.142E-13 0.888E-13 0.114E-12 -.345E+02 0.291E+02 -.516E+02 -.169E-02 0.236E-02 0.372E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.03557 9.36129 10.17982 -0.089955 -0.082446 -0.033546
7.44283 11.73437 9.03639 -0.047420 0.026129 0.065852
7.23548 12.84233 9.75484 0.122616 0.067210 0.007152
4.57479 7.48976 11.52874 0.097442 -0.036448 0.035006
8.33618 10.60335 9.46925 0.013438 0.246327 0.246698
4.24814 11.49891 10.27016 0.068354 0.086770 -0.114169
6.87900 11.58755 8.11278 -0.036377 -0.038174 -0.141379
6.50577 13.59891 9.45727 0.091916 0.013197 -0.054545
7.76820 13.01640 10.69268 0.023153 0.014819 0.035736
4.74371 6.48495 11.94592 -0.000463 0.065084 -0.017065
4.19366 8.15215 12.32247 0.041164 0.016908 -0.009256
3.80717 7.41391 10.74024 0.054876 0.019802 -0.058425
24.64507 9.98724 9.68893 0.000116 0.000936 -0.000508
8.70740 10.05296 8.60048 0.105010 -0.162398 -0.220250
9.21046 10.99556 10.01869 -0.129879 -0.095400 0.072817
3.19821 11.18411 10.22616 -0.156891 -0.033757 0.019188
4.32446 12.40842 10.88302 -0.012216 0.031704 0.035666
4.58497 11.74600 9.24814 -0.030745 -0.061452 0.058067
5.83100 7.95729 11.02267 -0.041452 -0.028222 0.037992
7.66030 9.67316 10.34990 0.008309 0.024979 -0.085316
5.03414 10.48237 10.87244 -0.080996 -0.075568 0.120286
-----------------------------------------------------------------------------------
total drift: -0.008635 -0.017293 -0.007181
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.0656322875 eV
energy without entropy= -112.0714301928 energy(sigma->0) = -112.06756492
d Force = 0.2810525E-02[-0.759E-04, 0.570E-02] d Energy = 0.2760984E-02 0.495E-04
d Force =-0.6872528E-01[-0.623E-01,-0.752E-01] d Ewald =-0.6874193E-01 0.167E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 110( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3348453E-02 (-0.7293696E-01)
number of electron 53.9999956 magnetization 1.9999999
augmentation part 2.4504145 magnetization 0.0447068
free energy = -0.112068974104E+03 energy without entropy= -0.112074772010E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 110( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1777648E-02 (-0.1667715E-02)
number of electron 53.9999956 magnetization 1.9999999
augmentation part 2.4513416 magnetization 0.0447723
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8695
0.8695
free energy = -0.112070751752E+03 energy without entropy= -0.112076549658E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 110( 3) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2273212E-03 (-0.4760871E-04)
number of electron 53.9999956 magnetization 1.9999999
augmentation part 2.4511525 magnetization 0.0447774
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3165
0.9144 1.7187
free energy = -0.112070979074E+03 energy without entropy= -0.112076776979E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 110( 4) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1796018E-03 (-0.4751350E-04)
number of electron 53.9999956 magnetization 1.9999999
augmentation part 2.4508085 magnetization 0.0448022
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2131
2.0836 0.8670 0.6886
free energy = -0.112070799472E+03 energy without entropy= -0.112076597377E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 110( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2850534E-03 (-0.7814063E-05)
number of electron 53.9999956 magnetization 1.9999999
augmentation part 2.4508748 magnetization 0.0447888
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2096
2.2784 0.9517 0.9517 0.6565
free energy = -0.112071084525E+03 energy without entropy= -0.112076882430E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 110( 6) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.4476614E-05 (-0.5889918E-05)
number of electron 53.9999956 magnetization 1.9999999
augmentation part 2.4508748 magnetization 0.0447888
free energy = -0.112071080048E+03 energy without entropy= -0.112076877954E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9876 2 -58.9797 3 -58.8259 4 -59.5371 5 -59.9050
6 -59.6825 7 -42.2387 8 -42.2398 9 -42.2030 10 -41.8011
11 -41.7366 12 -41.8385 13 -16.6662 14 -42.0002 15 -42.0126
16 -41.9201 17 -41.9320 18 -41.9662 19 -80.4023 20 -80.4534
21 -80.5262
E-fermi : -4.2247 XC(G=0): -0.2530 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5732 1.00000
2 -25.0052 1.00000
3 -24.8829 1.00000
4 -19.5289 1.00000
5 -17.1692 1.00000
6 -16.8246 1.00000
7 -16.5624 1.00000
8 -14.2122 1.00000
9 -12.9344 1.00000
10 -12.0455 1.00000
11 -11.9367 1.00000
12 -11.5057 1.00000
13 -11.0639 1.00000
14 -10.9457 1.00000
15 -10.8703 1.00000
16 -10.5349 1.00000
17 -10.3552 1.00000
18 -9.8444 1.00000
19 -9.3167 1.00000
20 -8.2825 1.00000
21 -7.6713 1.00000
22 -7.5390 1.00000
23 -7.3909 1.00000
24 -7.2695 1.00000
25 -6.8269 1.00000
26 -6.7567 1.00000
27 -6.4382 1.00000
28 -4.3931 1.00000
29 -1.5595 -0.00000
30 -0.5351 -0.00000
31 -0.2773 -0.00000
32 -0.1281 -0.00000
33 -0.0626 -0.00000
34 0.0432 -0.00000
35 0.1822 -0.00000
36 0.2413 -0.00000
37 0.2739 -0.00000
38 0.3121 -0.00000
39 0.3424 -0.00000
40 0.3665 -0.00000
41 0.3876 -0.00000
42 0.4071 -0.00000
43 0.4163 -0.00000
44 0.4836 -0.00000
45 0.5087 -0.00000
46 0.5289 -0.00000
47 0.5581 -0.00000
48 0.5781 -0.00000
49 0.6215 -0.00000
50 0.6689 -0.00000
51 0.6846 -0.00000
52 0.7149 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4583 1.00000
2 -24.8849 1.00000
3 -24.7781 1.00000
4 -19.5136 1.00000
5 -17.1346 1.00000
6 -16.7973 1.00000
7 -16.5359 1.00000
8 -14.1666 1.00000
9 -12.8487 1.00000
10 -12.0048 1.00000
11 -11.8979 1.00000
12 -11.4438 1.00000
13 -10.9838 1.00000
14 -10.9137 1.00000
15 -10.8346 1.00000
16 -10.5058 1.00000
17 -10.3328 1.00000
18 -9.8192 1.00000
19 -9.2477 1.00000
20 -8.0037 1.00000
21 -7.5933 1.00000
22 -7.2547 1.00000
23 -7.1847 1.00000
24 -6.7164 1.00000
25 -6.7025 1.00000
26 -6.3808 1.00000
27 -2.7782 -0.00000
28 -1.4291 -0.00000
29 -0.4726 -0.00000
30 -0.2350 -0.00000
31 -0.0620 -0.00000
32 0.0387 -0.00000
33 0.1040 -0.00000
34 0.2184 -0.00000
35 0.2983 -0.00000
36 0.3205 -0.00000
37 0.3943 -0.00000
38 0.4204 -0.00000
39 0.4436 -0.00000
40 0.4696 -0.00000
41 0.5020 -0.00000
42 0.5256 -0.00000
43 0.5327 -0.00000
44 0.5713 -0.00000
45 0.5927 -0.00000
46 0.6390 -0.00000
47 0.6521 -0.00000
48 0.6887 -0.00000
49 0.7243 -0.00000
50 0.7416 -0.00000
51 0.7572 -0.00000
52 0.8013 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.682 27.467 0.000 -0.002 0.002 0.000 -0.003 0.003
27.467 38.337 0.000 -0.003 0.002 0.000 -0.004 0.005
0.000 0.000 4.364 0.000 -0.000 8.142 0.000 -0.000
-0.002 -0.003 0.000 4.369 0.001 0.000 8.151 0.002
0.002 0.002 -0.000 0.001 4.364 -0.000 0.002 8.141
0.000 0.000 8.142 0.000 -0.000 15.201 0.000 -0.001
-0.003 -0.004 0.000 8.151 0.002 0.000 15.216 0.004
0.003 0.005 -0.000 0.002 8.141 -0.001 0.004 15.198
pseudopotential strength for first ion, spin component: 2
19.613 27.372 0.002 0.021 0.007 0.004 0.040 0.014
27.372 38.205 0.003 0.030 0.010 0.005 0.056 0.019
0.002 0.003 4.341 -0.001 -0.001 8.098 -0.002 -0.002
0.021 0.030 -0.001 4.330 -0.003 -0.002 8.078 -0.005
0.007 0.010 -0.001 -0.003 4.341 -0.002 -0.005 8.098
0.004 0.005 8.098 -0.002 -0.002 15.118 -0.004 -0.003
0.040 0.056 -0.002 8.078 -0.005 -0.004 15.082 -0.009
0.014 0.019 -0.002 -0.005 8.098 -0.003 -0.009 15.118
total augmentation occupancy for first ion, spin component: 1
10.109 -5.270 0.038 2.937 0.553 -0.004 -1.057 -0.192
-5.270 3.071 -0.020 -1.978 -0.392 -0.002 0.626 0.117
0.038 -0.020 5.280 -0.417 -0.291 -1.712 0.159 0.128
2.937 -1.978 -0.417 3.021 -0.669 0.159 -0.788 0.264
0.553 -0.392 -0.291 -0.669 5.450 0.128 0.265 -1.768
-0.004 -0.002 -1.712 0.159 0.128 0.579 -0.058 -0.050
-1.057 0.626 0.159 -0.788 0.265 -0.058 0.243 -0.096
-0.192 0.117 0.128 0.264 -1.768 -0.050 -0.096 0.600
total augmentation occupancy for first ion, spin component: 2
0.594 -0.398 0.012 0.037 0.007 -0.001 0.023 0.006
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0.012 -0.031 0.111 0.039 0.009 -0.044 -0.000 0.001
0.037 -0.305 0.039 0.642 0.130 0.001 -0.062 -0.005
0.007 -0.074 0.009 0.130 0.145 0.002 -0.004 -0.050
-0.001 0.003 -0.044 0.001 0.002 0.017 -0.001 -0.001
0.023 0.015 -0.000 -0.062 -0.004 -0.001 0.009 -0.002
0.006 0.003 0.001 -0.005 -0.050 -0.001 -0.002 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1111.50864 2594.61400 714.04310 171.67582 -663.92101 -513.75607
Hartree 1679.63902 3081.51216 1569.78159 192.77122 -539.10886 -432.28437
E(xc) -214.75760 -214.46088 -215.18074 -0.29593 -0.17493 0.08699
Local -3351.44897 -6237.80014 -2860.47449 -367.17799 1192.10468 944.04392
n-local -87.88490 -89.70438 -94.59801 1.22086 -4.48314 -3.11773
augment 13.76765 14.37713 15.22328 -0.24187 1.33411 0.62752
Kinetic 845.37098 847.66725 867.53712 2.00532 14.20598 4.43020
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8610357 -2.8507152 -2.7240137 -0.0425605 -0.0431820 0.0304629
in kB -0.3819905 -0.3806126 -0.3636961 -0.0056825 -0.0057654 0.0040672
external PRESSURE = -0.3754331 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.297E+02 0.665E+02 0.126E+03 -.310E+02 -.667E+02 -.127E+03 0.129E+01 0.167E+00 0.940E+00 0.361E-02 0.958E-04 -.122E-02
-.448E+02 -.728E+02 0.152E+03 0.450E+02 0.727E+02 -.152E+03 -.283E+00 0.187E+00 0.454E+00 0.413E-02 0.317E-02 0.842E-03
-.290E+02 -.211E+03 -.285E+02 0.290E+02 0.212E+03 0.288E+02 0.783E-01 -.451E+00 -.424E+00 0.703E-02 0.501E-02 -.888E-03
0.153E+03 0.139E+03 -.835E+02 -.159E+03 -.141E+03 0.863E+02 0.577E+01 0.227E+01 -.279E+01 0.183E-04 -.102E-02 0.751E-03
-.203E+03 -.171E+02 0.868E+02 0.207E+03 0.206E+02 -.903E+02 -.406E+01 -.334E+01 0.347E+01 -.175E-02 0.366E-03 0.654E-02
0.177E+03 -.142E+03 0.438E+02 -.180E+03 0.147E+03 -.466E+02 0.388E+01 -.504E+01 0.274E+01 -.321E-02 0.915E-03 -.132E-02
0.226E+02 -.725E+01 0.818E+02 -.256E+02 0.650E+01 -.867E+02 0.294E+01 0.701E+00 0.484E+01 0.248E-03 0.300E-03 -.402E-03
0.308E+02 -.711E+02 0.180E+02 -.346E+02 0.751E+02 -.196E+02 0.381E+01 -.397E+01 0.157E+01 0.140E-02 0.307E-03 -.957E-04
-.376E+02 -.437E+02 -.563E+02 0.405E+02 0.446E+02 0.613E+02 -.278E+01 -.908E+00 -.495E+01 0.366E-03 0.265E-03 -.105E-02
0.767E+01 0.766E+02 -.349E+02 -.681E+01 -.817E+02 0.370E+02 -.852E+00 0.517E+01 -.215E+01 0.651E-04 0.141E-03 -.173E-03
0.449E+02 -.119E+02 -.647E+02 -.468E+02 0.153E+02 0.687E+02 0.196E+01 -.337E+01 -.404E+01 0.255E-03 -.920E-04 -.848E-04
0.669E+02 0.298E+02 0.362E+02 -.707E+02 -.302E+02 -.401E+02 0.389E+01 0.417E+00 0.392E+01 0.189E-03 -.122E-03 -.226E-04
0.423E+01 0.151E-01 0.275E+00 -.423E+01 -.154E-01 -.275E+00 0.136E-02 0.456E-03 -.186E-03 -.305E-04 0.758E-05 -.244E-05
-.527E+02 0.334E+02 0.684E+02 0.547E+02 -.364E+02 -.731E+02 -.199E+01 0.287E+01 0.453E+01 -.378E-03 -.137E-04 0.492E-03
-.861E+02 -.239E+02 -.256E+02 0.906E+02 0.258E+02 0.285E+02 -.453E+01 -.199E+01 -.279E+01 -.934E-03 0.149E-03 0.445E-03
0.872E+02 -.877E+00 0.789E+01 -.927E+02 -.725E+00 -.810E+01 0.541E+01 0.159E+01 0.225E+00 -.167E-03 -.533E-05 -.151E-03
0.242E+02 -.728E+02 -.367E+02 -.238E+02 0.774E+02 0.398E+02 -.386E+00 -.467E+01 -.313E+01 -.300E-03 0.425E-03 0.181E-03
0.185E+02 -.335E+02 0.680E+02 -.168E+02 0.347E+02 -.731E+02 -.166E+01 -.129E+01 0.515E+01 -.283E-03 0.113E-03 -.503E-03
-.985E+02 0.218E+03 -.390E+02 0.129E+03 -.234E+03 0.427E+02 -.307E+02 0.161E+02 -.363E+01 -.959E-04 0.250E-02 0.559E-02
-.194E+03 0.146E+03 -.109E+03 0.208E+03 -.164E+03 0.134E+03 -.140E+02 0.180E+02 -.254E+02 0.518E-03 -.620E-02 -.262E-02
0.114E+03 -.302E+02 -.159E+03 -.111E+03 0.233E+02 0.190E+03 -.240E+01 0.681E+01 -.305E+02 -.101E-01 -.924E-02 0.230E-02
-----------------------------------------------------------------------------------------------
0.346E+02 -.292E+02 0.520E+02 0.000E+00 0.675E-13 0.000E+00 -.346E+02 0.292E+02 -.520E+02 0.572E-03 -.293E-02 0.862E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.02914 9.35837 10.17941 0.034624 -0.046266 -0.046001
7.44465 11.73476 9.03725 -0.064005 0.102029 0.096964
7.24027 12.84563 9.75387 0.085600 -0.015971 -0.092138
4.57745 7.48974 11.52913 0.005724 -0.028429 0.037669
8.33566 10.60401 9.47255 -0.058350 0.111926 0.049686
4.24740 11.49713 10.27109 -0.040968 0.098060 -0.083883
6.88300 11.59152 8.11140 -0.030452 -0.049638 -0.128767
6.51396 13.60236 9.45256 0.066773 0.043560 -0.063328
7.76835 13.01889 10.69088 0.076865 0.029564 0.121277
4.74372 6.48525 11.94601 0.005822 0.040892 -0.005649
4.19417 8.15261 12.32251 0.045613 0.000719 -0.022349
3.81007 7.41442 10.73853 0.074793 0.020151 -0.030218
24.64510 9.98728 9.68887 0.000039 0.000768 -0.000557
8.70779 10.05565 8.59805 0.082821 -0.109825 -0.119551
9.20621 10.99297 10.02186 -0.034841 -0.055463 0.140124
3.19456 11.18384 10.22804 -0.092154 -0.011705 0.019348
4.32345 12.40800 10.88375 -0.003141 0.003513 0.020229
4.58205 11.74317 9.24888 -0.012643 -0.060594 0.042359
5.83239 7.95696 11.02601 -0.010370 -0.035709 0.028549
7.65758 9.66953 10.34628 -0.060457 0.028334 -0.085784
5.02954 10.47889 10.87404 -0.071291 -0.065914 0.122021
-----------------------------------------------------------------------------------
total drift: -0.007277 -0.013646 -0.006703
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.0710800485 eV
energy without entropy= -112.0768779538 energy(sigma->0) = -112.07301268
d Force = 0.5559429E-02[ 0.411E-02, 0.701E-02] d Energy = 0.5447761E-02 0.112E-03
d Force = 0.8660948E+00[ 0.876E+00, 0.857E+00] d Ewald = 0.8660858E+00 0.902E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.005448 1 .order -0.005559 -0.007011 -0.004108
(g-gl).g = 0.214E-01 g.g = 0.214E-01 gl.gl = 0.246E-01
g(Force) = 0.214E-01 g(Stress)= 0.000E+00 ortho =-0.196E-03
gamma = 0.86769
trial = 0.32980
opt step = 0.79642 (harmonic = 0.79642) maximal distance =0.01978317
next E = -112.074098 (d E = -0.00847)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 111( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.1050522E-02 (-0.1461030E+00)
number of electron 53.9999948 magnetization 1.9999999
augmentation part 2.4504351 magnetization 0.0447762
free energy = -0.112070034003E+03 energy without entropy= -0.112075831908E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 111( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3298714E-02 (-0.3360234E-02)
number of electron 53.9999948 magnetization 1.9999999
augmentation part 2.4518098 magnetization 0.0448847
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8713
0.8713
free energy = -0.112073332717E+03 energy without entropy= -0.112079130623E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 111( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2880556E-03 (-0.8278620E-04)
number of electron 53.9999948 magnetization 1.9999999
augmentation part 2.4514799 magnetization 0.0448775
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3079
0.9135 1.7023
free energy = -0.112073620773E+03 energy without entropy= -0.112079418678E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 111( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.2133729E-03 (-0.9338972E-04)
number of electron 53.9999948 magnetization 1.9999999
augmentation part 2.4509862 magnetization 0.0449044
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2140
2.0713 0.8602 0.7106
free energy = -0.112073407400E+03 energy without entropy= -0.112079205305E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 111( 5) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.4305797E-03 (-0.1466948E-04)
number of electron 53.9999948 magnetization 1.9999999
augmentation part 2.4510890 magnetization 0.0448957
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2284
2.3030 0.9777 0.9777 0.6552
free energy = -0.112073837980E+03 energy without entropy= -0.112079635885E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 111( 6) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2236349E-04 (-0.1168428E-04)
number of electron 53.9999948 magnetization 1.9999998
augmentation part 2.4512262 magnetization 0.0448857
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1629
2.4040 1.0187 1.0187 0.6607 0.7123
free energy = -0.112073860343E+03 energy without entropy= -0.112079658249E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 111( 7) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.4950600E-04 (-0.1084594E-05)
number of electron 53.9999948 magnetization 1.9999998
augmentation part 2.4512166 magnetization 0.0448865
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1358
2.3828 1.0107 1.0107 0.8951 0.8951 0.6204
free energy = -0.112073909849E+03 energy without entropy= -0.112079707755E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 111( 8) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2265598E-04 (-0.7579800E-06)
number of electron 53.9999948 magnetization 1.9999998
augmentation part 2.4512158 magnetization 0.0448828
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1953
2.4999 1.3333 1.3333 0.9423 0.9423 0.6943 0.6219
free energy = -0.112073932505E+03 energy without entropy= -0.112079730411E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 111( 9) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3696482E-04 (-0.1469507E-06)
number of electron 53.9999948 magnetization 1.9999998
augmentation part 2.4512133 magnetization 0.0448837
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2012
2.5615 1.8533 0.9177 0.9177 1.1003 0.9411 0.6207 0.6974
free energy = -0.112073969470E+03 energy without entropy= -0.112079767375E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 111( 10) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1685541E-04 (-0.6480451E-07)
number of electron 53.9999948 magnetization 1.9999998
augmentation part 2.4512122 magnetization 0.0448836
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1863
2.5655 1.9124 0.9659 0.9659 1.0719 1.0719 0.8373 0.6227 0.6631
free energy = -0.112073986325E+03 energy without entropy= -0.112079784231E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 111( 11) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1219262E-04 (-0.3781601E-07)
number of electron 53.9999948 magnetization 1.9999998
augmentation part 2.4512170 magnetization 0.0448836
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2272
2.5375 1.7971 1.7971 1.2685 0.9447 0.9447 0.8958 0.8137 0.6285 0.6448
free energy = -0.112073998518E+03 energy without entropy= -0.112079796423E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 111( 12) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1714311E-04 (-0.4680719E-07)
number of electron 53.9999948 magnetization 1.9999998
augmentation part 2.4512195 magnetization 0.0448840
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2838
2.6125 2.6125 1.8596 0.9633 0.9633 1.2037 0.9645 0.9645 0.7059 0.6208
0.6512
free energy = -0.112074015661E+03 energy without entropy= -0.112079813567E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 111( 13) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.9135507E-05 (-0.2380320E-07)
number of electron 53.9999948 magnetization 1.9999998
augmentation part 2.4512195 magnetization 0.0448840
free energy = -0.112074024797E+03 energy without entropy= -0.112079822702E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9960 2 -58.9791 3 -58.8197 4 -59.5379 5 -59.8964
6 -59.6916 7 -42.2354 8 -42.2478 9 -42.2419 10 -41.8087
11 -41.7233 12 -41.8207 13 -19.6604 14 -41.9394 15 -42.0640
16 -41.8917 17 -41.9241 18 -41.9814 19 -80.4180 20 -80.4415
21 -80.5455
E-fermi : -4.2433 XC(G=0): -0.2532 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5906 1.00000
2 -25.0104 1.00000
3 -24.9040 1.00000
4 -19.5275 1.00000
5 -17.1691 1.00000
6 -16.8234 1.00000
7 -16.5568 1.00000
8 -14.2173 1.00000
9 -12.9491 1.00000
10 -12.0564 1.00000
11 -11.9271 1.00000
12 -11.5085 1.00000
13 -11.0720 1.00000
14 -10.9583 1.00000
15 -10.8666 1.00000
16 -10.5392 1.00000
17 -10.3641 1.00000
18 -9.8278 1.00000
19 -9.3224 1.00000
20 -8.2943 1.00000
21 -7.6675 1.00000
22 -7.5388 1.00000
23 -7.4026 1.00000
24 -7.2653 1.00000
25 -6.8228 1.00000
26 -6.7588 1.00000
27 -6.4337 1.00000
28 -4.4117 1.00000
29 -1.5638 -0.00000
30 -0.5429 -0.00000
31 -0.2893 -0.00000
32 -0.1270 -0.00000
33 -0.0670 -0.00000
34 0.0444 -0.00000
35 0.1830 -0.00000
36 0.2388 -0.00000
37 0.2695 -0.00000
38 0.3076 -0.00000
39 0.3381 -0.00000
40 0.3651 -0.00000
41 0.3821 -0.00000
42 0.4127 -0.00000
43 0.4221 -0.00000
44 0.4844 -0.00000
45 0.5078 -0.00000
46 0.5257 -0.00000
47 0.5622 -0.00000
48 0.5843 -0.00000
49 0.6209 -0.00000
50 0.6660 -0.00000
51 0.6867 -0.00000
52 0.7082 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4763 1.00000
2 -24.8923 1.00000
3 -24.7959 1.00000
4 -19.5123 1.00000
5 -17.1344 1.00000
6 -16.7961 1.00000
7 -16.5304 1.00000
8 -14.1721 1.00000
9 -12.8632 1.00000
10 -12.0114 1.00000
11 -11.8924 1.00000
12 -11.4465 1.00000
13 -10.9936 1.00000
14 -10.9220 1.00000
15 -10.8332 1.00000
16 -10.5098 1.00000
17 -10.3414 1.00000
18 -9.8040 1.00000
19 -9.2523 1.00000
20 -8.0148 1.00000
21 -7.5883 1.00000
22 -7.2675 1.00000
23 -7.1788 1.00000
24 -6.7146 1.00000
25 -6.7049 1.00000
26 -6.3755 1.00000
27 -2.7956 -0.00000
28 -1.4359 -0.00000
29 -0.4806 -0.00000
30 -0.2317 -0.00000
31 -0.0768 -0.00000
32 0.0282 -0.00000
33 0.1057 -0.00000
34 0.2140 -0.00000
35 0.3024 -0.00000
36 0.3263 -0.00000
37 0.3984 -0.00000
38 0.4105 -0.00000
39 0.4434 -0.00000
40 0.4729 -0.00000
41 0.5006 -0.00000
42 0.5219 -0.00000
43 0.5280 -0.00000
44 0.5705 -0.00000
45 0.5963 -0.00000
46 0.6450 -0.00000
47 0.6529 -0.00000
48 0.6803 -0.00000
49 0.7287 -0.00000
50 0.7432 -0.00000
51 0.7576 -0.00000
52 0.8038 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.683 27.468 0.000 -0.002 0.001 0.000 -0.004 0.003
27.468 38.338 0.000 -0.003 0.002 0.000 -0.005 0.004
0.000 0.000 4.365 0.000 -0.000 8.143 0.000 -0.000
-0.002 -0.003 0.000 4.369 0.001 0.000 8.151 0.002
0.001 0.002 -0.000 0.001 4.364 -0.000 0.002 8.141
0.000 0.000 8.143 0.000 -0.000 15.201 0.000 -0.001
-0.004 -0.005 0.000 8.151 0.002 0.000 15.217 0.004
0.003 0.004 -0.000 0.002 8.141 -0.001 0.004 15.198
pseudopotential strength for first ion, spin component: 2
19.614 27.373 0.002 0.021 0.007 0.004 0.040 0.013
27.373 38.207 0.003 0.029 0.010 0.005 0.055 0.019
0.002 0.003 4.341 -0.001 -0.001 8.099 -0.002 -0.002
0.021 0.029 -0.001 4.330 -0.003 -0.002 8.079 -0.005
0.007 0.010 -0.001 -0.003 4.341 -0.002 -0.005 8.098
0.004 0.005 8.099 -0.002 -0.002 15.119 -0.004 -0.004
0.040 0.055 -0.002 8.079 -0.005 -0.004 15.083 -0.010
0.013 0.019 -0.002 -0.005 8.098 -0.004 -0.010 15.118
total augmentation occupancy for first ion, spin component: 1
10.090 -5.259 0.020 2.956 0.519 0.003 -1.065 -0.178
-5.259 3.065 -0.010 -1.989 -0.373 -0.006 0.630 0.109
0.020 -0.010 5.289 -0.428 -0.319 -1.715 0.163 0.139
2.956 -1.989 -0.428 3.041 -0.679 0.163 -0.795 0.268
0.519 -0.373 -0.319 -0.679 5.401 0.139 0.269 -1.750
0.003 -0.006 -1.715 0.163 0.139 0.580 -0.060 -0.054
-1.065 0.630 0.163 -0.795 0.269 -0.060 0.246 -0.098
-0.178 0.109 0.139 0.268 -1.750 -0.054 -0.098 0.593
total augmentation occupancy for first ion, spin component: 2
0.594 -0.398 0.012 0.037 0.006 -0.001 0.022 0.007
-0.398 0.364 -0.031 -0.306 -0.075 0.003 0.015 0.003
0.012 -0.031 0.111 0.039 0.009 -0.045 -0.000 0.001
0.037 -0.306 0.039 0.642 0.132 0.001 -0.063 -0.005
0.006 -0.075 0.009 0.132 0.146 0.002 -0.004 -0.050
-0.001 0.003 -0.045 0.001 0.002 0.017 -0.001 -0.001
0.022 0.015 -0.000 -0.063 -0.004 -0.001 0.009 -0.002
0.007 0.003 0.001 -0.005 -0.050 -0.001 -0.002 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1107.48850 2597.91714 713.50239 172.41094 -666.38858 -513.16735
Hartree 1677.57498 3083.05687 1568.86983 193.43344 -540.06328 -432.42609
E(xc) -214.76845 -214.46555 -215.19014 -0.29247 -0.17940 0.08929
Local -3345.51600 -6242.44508 -2859.04083 -368.48031 1195.20598 943.78222
n-local -88.01309 -89.65470 -94.57638 1.17943 -4.48741 -3.12082
augment 13.77402 14.35943 15.22394 -0.24301 1.34072 0.62047
Kinetic 845.68686 847.52104 867.56196 1.94255 14.36637 4.31461
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8290336 -2.7667090 -2.7051063 -0.0494110 -0.2055861 0.0923325
in kB -0.3777178 -0.3693965 -0.3611717 -0.0065971 -0.0274488 0.0123277
external PRESSURE = -0.3694287 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.298E+02 0.657E+02 0.127E+03 -.311E+02 -.660E+02 -.128E+03 0.151E+01 0.269E+00 0.830E+00 0.321E-03 0.274E-03 -.219E-03
-.441E+02 -.725E+02 0.151E+03 0.443E+02 0.725E+02 -.152E+03 -.273E+00 0.268E+00 0.444E+00 -.145E-03 0.226E-03 0.107E-03
-.293E+02 -.211E+03 -.281E+02 0.293E+02 0.211E+03 0.283E+02 0.282E-01 -.490E+00 -.465E+00 -.144E-04 0.974E-04 0.413E-04
0.154E+03 0.139E+03 -.837E+02 -.160E+03 -.142E+03 0.865E+02 0.573E+01 0.229E+01 -.280E+01 -.204E-03 -.144E-04 -.842E-04
-.203E+03 -.172E+02 0.857E+02 0.206E+03 0.205E+02 -.892E+02 -.413E+01 -.343E+01 0.326E+01 -.462E-03 -.133E-04 0.368E-03
0.176E+03 -.143E+03 0.439E+02 -.180E+03 0.148E+03 -.467E+02 0.379E+01 -.506E+01 0.277E+01 0.731E-04 0.327E-03 -.297E-03
0.224E+02 -.748E+01 0.817E+02 -.254E+02 0.674E+01 -.867E+02 0.291E+01 0.669E+00 0.485E+01 -.420E-04 0.434E-04 0.105E-04
0.307E+02 -.711E+02 0.183E+02 -.345E+02 0.752E+02 -.200E+02 0.381E+01 -.399E+01 0.161E+01 0.216E-04 -.871E-05 0.342E-05
-.375E+02 -.436E+02 -.565E+02 0.404E+02 0.446E+02 0.618E+02 -.279E+01 -.917E+00 -.502E+01 -.148E-04 0.187E-04 -.962E-05
0.785E+01 0.767E+02 -.349E+02 -.701E+01 -.819E+02 0.370E+02 -.834E+00 0.518E+01 -.216E+01 -.881E-05 0.357E-04 -.535E-04
0.450E+02 -.118E+02 -.647E+02 -.469E+02 0.152E+02 0.687E+02 0.197E+01 -.336E+01 -.402E+01 0.444E-04 -.529E-05 -.679E-04
0.668E+02 0.299E+02 0.363E+02 -.706E+02 -.303E+02 -.402E+02 0.386E+01 0.412E+00 0.391E+01 0.614E-04 0.109E-04 -.149E-04
0.423E+01 0.147E-01 0.275E+00 -.424E+01 -.151E-01 -.276E+00 0.136E-02 0.458E-03 -.189E-03 -.258E-04 0.579E-05 -.155E-06
-.525E+02 0.330E+02 0.684E+02 0.545E+02 -.358E+02 -.728E+02 -.195E+01 0.280E+01 0.448E+01 -.114E-03 0.619E-04 0.622E-04
-.863E+02 -.238E+02 -.260E+02 0.910E+02 0.259E+02 0.291E+02 -.460E+01 -.201E+01 -.285E+01 -.957E-04 0.568E-04 0.570E-04
0.870E+02 -.110E+01 0.780E+01 -.924E+02 -.446E+00 -.800E+01 0.536E+01 0.156E+01 0.214E+00 0.733E-04 0.363E-04 -.497E-04
0.241E+02 -.727E+02 -.366E+02 -.237E+02 0.773E+02 0.397E+02 -.378E+00 -.465E+01 -.312E+01 0.638E-04 0.421E-04 -.383E-04
0.184E+02 -.334E+02 0.680E+02 -.168E+02 0.347E+02 -.732E+02 -.165E+01 -.129E+01 0.517E+01 0.474E-04 0.364E-04 -.439E-04
-.100E+03 0.218E+03 -.401E+02 0.131E+03 -.234E+03 0.440E+02 -.310E+02 0.160E+02 -.383E+01 -.261E-03 0.324E-03 -.140E-03
-.193E+03 0.147E+03 -.106E+03 0.207E+03 -.165E+03 0.131E+03 -.138E+02 0.183E+02 -.251E+02 -.118E-03 0.201E-03 0.177E-03
0.114E+03 -.303E+02 -.159E+03 -.112E+03 0.234E+02 0.190E+03 -.227E+01 0.692E+01 -.306E+02 0.150E-03 0.669E-04 -.256E-03
-----------------------------------------------------------------------------------------------
0.347E+02 -.295E+02 0.525E+02 0.114E-12 -.249E-13 0.171E-12 -.347E+02 0.295E+02 -.525E+02 -.648E-03 0.182E-02 -.447E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.02004 9.35423 10.17885 0.218057 -0.002313 -0.064474
7.44722 11.73532 9.03847 -0.087640 0.211785 0.139673
7.24705 12.85031 9.75249 0.030304 -0.135766 -0.236759
4.58121 7.48971 11.52968 -0.128986 -0.018089 0.041764
8.33491 10.60495 9.47722 -0.166703 -0.077715 -0.222965
4.24635 11.49460 10.27241 -0.196328 0.116551 -0.042797
6.88865 11.59714 8.10946 -0.021455 -0.065015 -0.110424
6.52556 13.60724 9.44588 0.033865 0.086640 -0.075786
7.76857 13.02242 10.68833 0.152303 0.051641 0.243549
4.74375 6.48568 11.94614 0.014224 0.007858 0.010508
4.19490 8.15326 12.32258 0.051844 -0.021780 -0.040611
3.81416 7.41514 10.73611 0.102457 0.021038 0.009717
24.64513 9.98735 9.68878 -0.000185 0.001182 -0.000440
8.70833 10.05945 8.59462 0.053174 -0.038310 0.020462
9.20021 10.98930 10.02634 0.102333 0.001862 0.239042
3.18941 11.18347 10.23068 -0.002303 0.019571 0.019479
4.32202 12.40740 10.88480 0.009224 -0.035246 -0.001274
4.57792 11.73917 9.24993 0.012246 -0.058649 0.019888
5.83437 7.95649 11.03073 0.037009 -0.042831 0.015875
7.65373 9.66440 10.34116 -0.154796 0.029474 -0.087397
5.02303 10.47396 10.87632 -0.058644 -0.051890 0.122971
-----------------------------------------------------------------------------------
total drift: -0.002168 -0.022258 -0.009557
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.0740247967 eV
energy without entropy= -112.0798227021 energy(sigma->0) = -112.07595743
d Force = 0.2912967E-02[ 0.139E-04, 0.581E-02] d Energy = 0.2944748E-02-0.318E-04
d Force = 0.1257739E+01[ 0.128E+01, 0.124E+01] d Ewald = 0.1257715E+01 0.245E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 112( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2787190E-02 (-0.6045005E-01)
number of electron 53.9999946 magnetization 1.9999998
augmentation part 2.4506034 magnetization 0.0449098
free energy = -0.112076802851E+03 energy without entropy= -0.112082600756E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 112( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1518272E-02 (-0.1371240E-02)
number of electron 53.9999946 magnetization 1.9999998
augmentation part 2.4508304 magnetization 0.0449821
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8920
0.8920
free energy = -0.112078321123E+03 energy without entropy= -0.112084119028E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 112( 3) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2199319E-03 (-0.3043769E-04)
number of electron 53.9999946 magnetization 1.9999998
augmentation part 2.4508287 magnetization 0.0449682
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2740
0.9301 1.6179
free energy = -0.112078541054E+03 energy without entropy= -0.112084338960E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 112( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1548518E-03 (-0.2631656E-04)
number of electron 53.9999946 magnetization 1.9999998
augmentation part 2.4505799 magnetization 0.0449887
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2462
2.1048 0.9655 0.6683
free energy = -0.112078386203E+03 energy without entropy= -0.112084184108E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 112( 5) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2444833E-03 (-0.5889650E-05)
number of electron 53.9999946 magnetization 1.9999998
augmentation part 2.4506387 magnetization 0.0449747
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1929
2.2344 0.9475 0.9475 0.6421
free energy = -0.112078630686E+03 energy without entropy= -0.112084428591E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 112( 6) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.9600170E-05 (-0.1921306E-05)
number of electron 53.9999946 magnetization 1.9999998
augmentation part 2.4506387 magnetization 0.0449747
free energy = -0.112078640286E+03 energy without entropy= -0.112084438191E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9943 2 -58.9787 3 -58.8193 4 -59.5317 5 -59.9014
6 -59.6914 7 -42.2169 8 -42.2468 9 -42.2247 10 -41.8123
11 -41.7237 12 -41.8203 13 -16.9522 14 -41.9268 15 -42.0549
16 -41.8895 17 -41.9271 18 -41.9931 19 -80.4156 20 -80.4447
21 -80.5381
E-fermi : -4.2494 XC(G=0): -0.2550 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5847 1.00000
2 -25.0022 1.00000
3 -24.9049 1.00000
4 -19.5415 1.00000
5 -17.1677 1.00000
6 -16.8228 1.00000
7 -16.5546 1.00000
8 -14.2088 1.00000
9 -12.9423 1.00000
10 -12.0542 1.00000
11 -11.9245 1.00000
12 -11.5090 1.00000
13 -11.0704 1.00000
14 -10.9563 1.00000
15 -10.8613 1.00000
16 -10.5384 1.00000
17 -10.3621 1.00000
18 -9.8364 1.00000
19 -9.3121 1.00000
20 -8.2927 1.00000
21 -7.6629 1.00000
22 -7.5387 1.00000
23 -7.4056 1.00000
24 -7.2660 1.00000
25 -6.8183 1.00000
26 -6.7734 1.00000
27 -6.4346 1.00000
28 -4.4178 1.00000
29 -1.5490 -0.00000
30 -0.5432 -0.00000
31 -0.2837 -0.00000
32 -0.1277 -0.00000
33 -0.0681 -0.00000
34 0.0411 -0.00000
35 0.1840 -0.00000
36 0.2403 -0.00000
37 0.2680 -0.00000
38 0.3093 -0.00000
39 0.3418 -0.00000
40 0.3626 -0.00000
41 0.3818 -0.00000
42 0.4108 -0.00000
43 0.4200 -0.00000
44 0.4848 -0.00000
45 0.5032 -0.00000
46 0.5287 -0.00000
47 0.5582 -0.00000
48 0.5825 -0.00000
49 0.6251 -0.00000
50 0.6623 -0.00000
51 0.6861 -0.00000
52 0.7122 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4704 1.00000
2 -24.8831 1.00000
3 -24.7973 1.00000
4 -19.5265 1.00000
5 -17.1332 1.00000
6 -16.7956 1.00000
7 -16.5283 1.00000
8 -14.1635 1.00000
9 -12.8564 1.00000
10 -12.0103 1.00000
11 -11.8884 1.00000
12 -11.4471 1.00000
13 -10.9930 1.00000
14 -10.9190 1.00000
15 -10.8286 1.00000
16 -10.5091 1.00000
17 -10.3395 1.00000
18 -9.8121 1.00000
19 -9.2407 1.00000
20 -8.0139 1.00000
21 -7.5843 1.00000
22 -7.2687 1.00000
23 -7.1801 1.00000
24 -6.7306 1.00000
25 -6.7002 1.00000
26 -6.3761 1.00000
27 -2.8007 -0.00000
28 -1.4230 -0.00000
29 -0.4805 -0.00000
30 -0.2393 -0.00000
31 -0.0695 -0.00000
32 0.0293 -0.00000
33 0.1081 -0.00000
34 0.2135 -0.00000
35 0.2917 -0.00000
36 0.3157 -0.00000
37 0.3878 -0.00000
38 0.4152 -0.00000
39 0.4488 -0.00000
40 0.4689 -0.00000
41 0.5042 -0.00000
42 0.5247 -0.00000
43 0.5279 -0.00000
44 0.5628 -0.00000
45 0.5871 -0.00000
46 0.6393 -0.00000
47 0.6464 -0.00000
48 0.6804 -0.00000
49 0.7189 -0.00000
50 0.7427 -0.00000
51 0.7562 -0.00000
52 0.8019 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.683 27.468 0.000 -0.002 0.001 0.000 -0.004 0.003
27.468 38.338 0.000 -0.003 0.002 0.000 -0.005 0.004
0.000 0.000 4.365 0.000 -0.000 8.143 0.000 -0.000
-0.002 -0.003 0.000 4.369 0.001 0.000 8.151 0.002
0.001 0.002 -0.000 0.001 4.364 -0.000 0.002 8.141
0.000 0.000 8.143 0.000 -0.000 15.201 0.000 -0.001
-0.004 -0.005 0.000 8.151 0.002 0.000 15.216 0.005
0.003 0.004 -0.000 0.002 8.141 -0.001 0.005 15.199
pseudopotential strength for first ion, spin component: 2
19.614 27.373 0.002 0.021 0.007 0.004 0.039 0.013
27.373 38.206 0.003 0.029 0.010 0.005 0.055 0.019
0.002 0.003 4.341 -0.001 -0.001 8.098 -0.002 -0.002
0.021 0.029 -0.001 4.330 -0.003 -0.002 8.079 -0.005
0.007 0.010 -0.001 -0.003 4.341 -0.002 -0.005 8.098
0.004 0.005 8.098 -0.002 -0.002 15.119 -0.004 -0.004
0.039 0.055 -0.002 8.079 -0.005 -0.004 15.083 -0.010
0.013 0.019 -0.002 -0.005 8.098 -0.004 -0.010 15.118
total augmentation occupancy for first ion, spin component: 1
10.082 -5.253 0.010 2.956 0.545 0.007 -1.065 -0.188
-5.253 3.062 -0.005 -1.988 -0.389 -0.008 0.631 0.115
0.010 -0.005 5.274 -0.436 -0.317 -1.709 0.166 0.138
2.956 -1.988 -0.436 3.047 -0.678 0.166 -0.798 0.268
0.545 -0.389 -0.317 -0.678 5.401 0.138 0.269 -1.751
0.007 -0.008 -1.709 0.166 0.138 0.578 -0.061 -0.054
-1.065 0.631 0.166 -0.798 0.269 -0.061 0.247 -0.098
-0.188 0.115 0.138 0.268 -1.751 -0.054 -0.098 0.593
total augmentation occupancy for first ion, spin component: 2
0.593 -0.398 0.012 0.037 0.006 -0.001 0.022 0.007
-0.398 0.364 -0.031 -0.306 -0.076 0.003 0.015 0.003
0.012 -0.031 0.111 0.039 0.010 -0.045 -0.000 0.001
0.037 -0.306 0.039 0.643 0.134 0.001 -0.063 -0.005
0.006 -0.076 0.010 0.134 0.147 0.002 -0.004 -0.050
-0.001 0.003 -0.045 0.001 0.002 0.017 -0.001 -0.001
0.022 0.015 -0.000 -0.063 -0.004 -0.001 0.009 -0.002
0.007 0.003 0.001 -0.005 -0.050 -0.001 -0.002 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1104.73707 2599.59023 713.37484 173.13856 -666.94437 -513.88750
Hartree 1676.00229 3083.81906 1568.53993 193.79105 -540.57469 -432.88063
E(xc) -214.77117 -214.45759 -215.18491 -0.29156 -0.17895 0.08902
Local -3341.39360 -6244.67439 -2858.60154 -369.51996 1196.32007 944.86774
n-local -87.98360 -89.63152 -94.53001 1.17942 -4.49703 -3.09830
augment 13.77037 14.34974 15.21633 -0.24383 1.34225 0.61956
Kinetic 845.84446 847.43143 867.46232 1.91460 14.37963 4.29633
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8500270 -2.6288892 -2.7789031 -0.0317112 -0.1531044 0.0062179
in kB -0.3805207 -0.3509956 -0.3710246 -0.0042339 -0.0204417 0.0008302
external PRESSURE = -0.3675136 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.303E+02 0.653E+02 0.127E+03 -.316E+02 -.656E+02 -.128E+03 0.147E+01 0.319E+00 0.800E+00 0.357E-02 0.140E-02 -.178E-02
-.439E+02 -.719E+02 0.151E+03 0.440E+02 0.717E+02 -.151E+03 -.257E+00 0.222E+00 0.354E+00 0.263E-02 0.499E-02 0.720E-04
-.295E+02 -.211E+03 -.282E+02 0.295E+02 0.212E+03 0.286E+02 0.841E-02 -.446E+00 -.391E+00 0.562E-02 0.891E-03 -.499E-02
0.154E+03 0.139E+03 -.837E+02 -.160E+03 -.142E+03 0.865E+02 0.574E+01 0.229E+01 -.280E+01 -.849E-03 -.881E-03 -.129E-04
-.202E+03 -.172E+02 0.855E+02 0.206E+03 0.205E+02 -.890E+02 -.412E+01 -.346E+01 0.324E+01 -.744E-03 0.960E-03 0.171E-02
0.175E+03 -.143E+03 0.439E+02 -.179E+03 0.148E+03 -.466E+02 0.377E+01 -.507E+01 0.279E+01 -.139E-02 0.688E-03 -.612E-03
0.223E+02 -.751E+01 0.817E+02 -.251E+02 0.680E+01 -.866E+02 0.288E+01 0.662E+00 0.483E+01 0.594E-03 0.535E-03 -.198E-04
0.306E+02 -.712E+02 0.184E+02 -.343E+02 0.752E+02 -.201E+02 0.379E+01 -.400E+01 0.161E+01 0.104E-02 0.524E-04 -.584E-03
-.373E+02 -.436E+02 -.565E+02 0.402E+02 0.445E+02 0.617E+02 -.275E+01 -.916E+00 -.500E+01 0.637E-03 0.340E-04 -.879E-03
0.791E+01 0.768E+02 -.349E+02 -.706E+01 -.820E+02 0.371E+02 -.833E+00 0.520E+01 -.216E+01 -.689E-04 -.106E-03 -.117E-03
0.451E+02 -.118E+02 -.647E+02 -.470E+02 0.152E+02 0.687E+02 0.197E+01 -.337E+01 -.402E+01 0.353E-04 -.205E-03 -.101E-03
0.668E+02 0.299E+02 0.364E+02 -.705E+02 -.303E+02 -.403E+02 0.385E+01 0.408E+00 0.392E+01 -.108E-04 -.184E-03 -.518E-04
0.424E+01 0.146E-01 0.275E+00 -.424E+01 -.149E-01 -.276E+00 0.135E-02 0.462E-03 -.191E-03 -.442E-04 0.115E-04 -.570E-05
-.525E+02 0.328E+02 0.683E+02 0.545E+02 -.356E+02 -.727E+02 -.195E+01 0.277E+01 0.446E+01 0.509E-04 -.272E-03 -.309E-03
-.862E+02 -.237E+02 -.263E+02 0.908E+02 0.257E+02 0.294E+02 -.458E+01 -.199E+01 -.286E+01 0.133E-03 0.432E-03 0.273E-03
0.870E+02 -.115E+01 0.774E+01 -.923E+02 -.379E+00 -.793E+01 0.536E+01 0.156E+01 0.206E+00 -.692E-04 0.192E-03 -.238E-03
0.240E+02 -.727E+02 -.365E+02 -.236E+02 0.773E+02 0.396E+02 -.386E+00 -.465E+01 -.312E+01 -.828E-04 0.482E-03 -.133E-04
0.184E+02 -.333E+02 0.681E+02 -.167E+02 0.346E+02 -.732E+02 -.165E+01 -.128E+01 0.519E+01 0.840E-04 0.393E-03 -.590E-03
-.101E+03 0.218E+03 -.408E+02 0.132E+03 -.234E+03 0.448E+02 -.311E+02 0.159E+02 -.397E+01 0.181E-02 0.222E-02 0.188E-02
-.193E+03 0.147E+03 -.105E+03 0.206E+03 -.165E+03 0.130E+03 -.138E+02 0.184E+02 -.250E+02 -.272E-02 -.441E-02 -.433E-02
0.114E+03 -.306E+02 -.159E+03 -.112E+03 0.236E+02 0.190E+03 -.214E+01 0.698E+01 -.307E+02 -.586E-02 -.497E-02 0.342E-02
-----------------------------------------------------------------------------------------------
0.347E+02 -.296E+02 0.526E+02 -.568E-13 -.213E-13 -.114E-12 -.347E+02 0.296E+02 -.526E+02 0.437E-02 0.225E-02 -.727E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.01698 9.35195 10.17797 0.198350 0.020403 -0.043487
7.44785 11.73749 9.04036 -0.086512 0.037860 -0.040252
7.25102 12.85167 9.74966 0.016500 0.036626 -0.061796
4.58213 7.48953 11.53035 -0.128624 -0.012975 0.029135
8.33304 10.60477 9.47781 -0.121804 -0.094715 -0.232715
4.24404 11.49424 10.27275 -0.195472 0.066717 0.003515
6.89155 11.59965 8.10742 0.004008 -0.055192 -0.050373
6.53219 13.61068 9.44157 0.034746 0.085488 -0.078867
7.77002 13.02480 10.68908 0.126434 0.037517 0.184206
4.74388 6.48598 11.94630 0.013408 -0.014359 0.021554
4.19576 8.15342 12.32225 0.040438 -0.017209 -0.029793
3.81731 7.41571 10.73488 0.089956 0.018187 0.012070
24.64514 9.98740 9.68873 -0.000254 0.000934 -0.000213
8.70910 10.06120 8.59293 0.033877 -0.011698 0.065183
9.19782 10.98732 10.03090 0.081344 -0.009900 0.220145
3.18656 11.18343 10.23230 0.009273 0.029479 0.016365
4.32132 12.40676 10.88536 0.010953 -0.037086 -0.005025
4.57577 11.73647 9.25067 0.021033 -0.052761 0.001272
5.83578 7.95586 11.03345 0.048917 -0.039265 0.003758
7.65027 9.66185 10.33759 -0.140967 0.043603 -0.097501
5.01896 10.47080 10.87864 -0.055604 -0.031654 0.082822
-----------------------------------------------------------------------------------
total drift: -0.001013 -0.016988 -0.014492
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.0786402861 eV
energy without entropy= -112.0844381914 energy(sigma->0) = -112.08057292
d Force = 0.4659638E-02[ 0.382E-02, 0.550E-02] d Energy = 0.4615489E-02 0.441E-04
d Force = 0.1205954E+01[ 0.121E+01, 0.120E+01] d Ewald = 0.1205953E+01 0.183E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.004615 1 .order -0.004660 -0.005498 -0.003822
(g-gl).g = 0.300E-01 g.g = 0.301E-01 gl.gl = 0.214E-01
g(Force) = 0.301E-01 g(Stress)= 0.000E+00 ortho = 0.297E-04
gamma = 1.39829
trial = 0.18248
opt step = 0.59853 (harmonic = 0.59853) maximal distance =0.02176682
next E = -112.083041 (d E = -0.00902)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 113( 1) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) : 0.3316446E-02 (-0.3141963E+00)
number of electron 53.9999951 magnetization 1.9999998
augmentation part 2.4491635 magnetization 0.0450289
free energy = -0.112075314240E+03 energy without entropy= -0.112081112145E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 113( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.6621748E-02 (-0.7167832E-02)
number of electron 53.9999951 magnetization 1.9999998
augmentation part 2.4499987 magnetization 0.0451863
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8935
0.8935
free energy = -0.112081935987E+03 energy without entropy= -0.112087733893E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 113( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.5099858E-03 (-0.1583307E-03)
number of electron 53.9999951 magnetization 1.9999998
augmentation part 2.4498247 magnetization 0.0451792
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2809
0.9267 1.6351
free energy = -0.112082445973E+03 energy without entropy= -0.112088243879E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 113( 4) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.2941411E-03 (-0.1378147E-03)
number of electron 53.9999951 magnetization 1.9999998
augmentation part 2.4490998 magnetization 0.0452354
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2476
2.1141 0.9586 0.6703
free energy = -0.112082151832E+03 energy without entropy= -0.112087949738E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 113( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.7095150E-03 (-0.3070786E-04)
number of electron 53.9999951 magnetization 1.9999998
augmentation part 2.4492893 magnetization 0.0451883
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1929
2.2400 0.9439 0.9439 0.6437
free energy = -0.112082861347E+03 energy without entropy= -0.112088659253E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 113( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3350063E-04 (-0.1005627E-04)
number of electron 53.9999951 magnetization 1.9999998
augmentation part 2.4494848 magnetization 0.0451792
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1903
2.3761 1.0965 1.0965 0.7380 0.6441
free energy = -0.112082894848E+03 energy without entropy= -0.112088692753E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 113( 7) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3360393E-04 (-0.1047427E-05)
number of electron 53.9999951 magnetization 1.9999998
augmentation part 2.4494775 magnetization 0.0451796
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1886
2.3698 1.1999 1.1999 0.8705 0.8705 0.6207
free energy = -0.112082928452E+03 energy without entropy= -0.112088726357E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 113( 8) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3092792E-04 (-0.5951282E-06)
number of electron 53.9999951 magnetization 1.9999998
augmentation part 2.4494876 magnetization 0.0451783
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2027
2.4795 1.4382 1.3381 0.9258 0.9258 0.6890 0.6223
free energy = -0.112082959380E+03 energy without entropy= -0.112088757285E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 113( 9) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3073062E-04 (-0.1691733E-06)
number of electron 53.9999951 magnetization 1.9999998
augmentation part 2.4494796 magnetization 0.0451807
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2015
2.5059 1.4572 1.4572 0.9475 0.9475 0.9875 0.6895 0.6201
free energy = -0.112082990110E+03 energy without entropy= -0.112088788016E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 113( 10) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1511194E-04 (-0.5617532E-07)
number of electron 53.9999951 magnetization 1.9999998
augmentation part 2.4494707 magnetization 0.0451824
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2330
2.5253 1.6621 1.6621 1.2258 0.9446 0.9446 0.8369 0.6205 0.6750
free energy = -0.112083005222E+03 energy without entropy= -0.112088803128E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 113( 11) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1731753E-04 (-0.4754361E-07)
number of electron 53.9999951 magnetization 1.9999998
augmentation part 2.4494705 magnetization 0.0451830
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2314
2.5517 2.0849 1.4171 1.4171 0.9140 0.9140 0.9888 0.7551 0.6268 0.6446
free energy = -0.112083022540E+03 energy without entropy= -0.112088820445E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 113( 12) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.7204882E-05 (-0.2274081E-07)
number of electron 53.9999951 magnetization 1.9999998
augmentation part 2.4494705 magnetization 0.0451830
free energy = -0.112083029745E+03 energy without entropy= -0.112088827650E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9903 2 -58.9812 3 -58.8217 4 -59.5162 5 -59.9127
6 -59.6897 7 -42.1762 8 -42.2467 9 -42.1877 10 -41.8172
11 -41.7209 12 -41.8158 13 -19.2729 14 -41.8997 15 -42.0361
16 -41.8839 17 -41.9324 18 -42.0179 19 -80.4054 20 -80.4549
21 -80.5203
E-fermi : -4.2629 XC(G=0): -0.2566 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5714 1.00000
2 -24.9836 1.00000
3 -24.9028 1.00000
4 -19.5763 1.00000
5 -17.1640 1.00000
6 -16.8212 1.00000
7 -16.5479 1.00000
8 -14.1909 1.00000
9 -12.9258 1.00000
10 -12.0504 1.00000
11 -11.9178 1.00000
12 -11.5098 1.00000
13 -11.0667 1.00000
14 -10.9514 1.00000
15 -10.8478 1.00000
16 -10.5335 1.00000
17 -10.3549 1.00000
18 -9.8573 1.00000
19 -9.2905 1.00000
20 -8.2885 1.00000
21 -7.6521 1.00000
22 -7.5382 1.00000
23 -7.4115 1.00000
24 -7.2659 1.00000
25 -6.8191 1.00000
26 -6.7955 1.00000
27 -6.4364 1.00000
28 -4.4313 1.00000
29 -1.5174 -0.00000
30 -0.5478 -0.00000
31 -0.2870 -0.00000
32 -0.1307 -0.00000
33 -0.0759 -0.00000
34 0.0427 -0.00000
35 0.1789 -0.00000
36 0.2375 -0.00000
37 0.2632 -0.00000
38 0.3073 -0.00000
39 0.3408 -0.00000
40 0.3644 -0.00000
41 0.3801 -0.00000
42 0.4111 -0.00000
43 0.4204 -0.00000
44 0.4814 -0.00000
45 0.4993 -0.00000
46 0.5253 -0.00000
47 0.5585 -0.00000
48 0.5861 -0.00000
49 0.6244 -0.00000
50 0.6562 -0.00000
51 0.6830 -0.00000
52 0.7020 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4569 1.00000
2 -24.8619 1.00000
3 -24.7966 1.00000
4 -19.5615 1.00000
5 -17.1300 1.00000
6 -16.7941 1.00000
7 -16.5218 1.00000
8 -14.1453 1.00000
9 -12.8399 1.00000
10 -12.0094 1.00000
11 -11.8783 1.00000
12 -11.4481 1.00000
13 -10.9921 1.00000
14 -10.9112 1.00000
15 -10.8164 1.00000
16 -10.5043 1.00000
17 -10.3323 1.00000
18 -9.8319 1.00000
19 -9.2158 1.00000
20 -8.0113 1.00000
21 -7.5745 1.00000
22 -7.2707 1.00000
23 -7.1816 1.00000
24 -6.7692 1.00000
25 -6.6868 1.00000
26 -6.3772 1.00000
27 -2.8124 -0.00000
28 -1.3954 -0.00000
29 -0.4883 -0.00000
30 -0.2317 -0.00000
31 -0.0812 -0.00000
32 0.0162 -0.00000
33 0.1090 -0.00000
34 0.2050 -0.00000
35 0.2932 -0.00000
36 0.3210 -0.00000
37 0.3854 -0.00000
38 0.4031 -0.00000
39 0.4430 -0.00000
40 0.4704 -0.00000
41 0.5050 -0.00000
42 0.5237 -0.00000
43 0.5275 -0.00000
44 0.5643 -0.00000
45 0.5931 -0.00000
46 0.6329 -0.00000
47 0.6477 -0.00000
48 0.6706 -0.00000
49 0.7146 -0.00000
50 0.7470 -0.00000
51 0.7573 -0.00000
52 0.7995 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.682 27.467 0.000 -0.003 0.001 0.000 -0.005 0.002
27.467 38.337 0.000 -0.004 0.002 0.000 -0.006 0.004
0.000 0.000 4.365 -0.000 -0.000 8.143 -0.000 -0.000
-0.003 -0.004 -0.000 4.369 0.001 -0.000 8.151 0.003
0.001 0.002 -0.000 0.001 4.364 -0.000 0.003 8.141
0.000 0.000 8.143 -0.000 -0.000 15.201 -0.000 -0.000
-0.005 -0.006 -0.000 8.151 0.003 -0.000 15.216 0.005
0.002 0.004 -0.000 0.003 8.141 -0.000 0.005 15.199
pseudopotential strength for first ion, spin component: 2
19.613 27.372 0.002 0.020 0.007 0.004 0.038 0.014
27.372 38.205 0.003 0.028 0.010 0.006 0.053 0.019
0.002 0.003 4.341 -0.001 -0.001 8.098 -0.002 -0.002
0.020 0.028 -0.001 4.330 -0.003 -0.002 8.079 -0.005
0.007 0.010 -0.001 -0.003 4.340 -0.002 -0.005 8.098
0.004 0.006 8.098 -0.002 -0.002 15.118 -0.004 -0.003
0.038 0.053 -0.002 8.079 -0.005 -0.004 15.083 -0.010
0.014 0.019 -0.002 -0.005 8.098 -0.003 -0.010 15.118
total augmentation occupancy for first ion, spin component: 1
10.063 -5.241 -0.010 2.954 0.605 0.015 -1.066 -0.211
-5.241 3.055 0.007 -1.986 -0.428 -0.013 0.631 0.128
-0.010 0.007 5.238 -0.451 -0.311 -1.695 0.172 0.135
2.954 -1.986 -0.451 3.062 -0.676 0.172 -0.803 0.267
0.605 -0.428 -0.311 -0.676 5.402 0.135 0.269 -1.752
0.015 -0.013 -1.695 0.172 0.135 0.572 -0.063 -0.053
-1.066 0.631 0.172 -0.803 0.269 -0.063 0.249 -0.097
-0.211 0.128 0.135 0.267 -1.752 -0.053 -0.097 0.594
total augmentation occupancy for first ion, spin component: 2
0.593 -0.396 0.011 0.036 0.007 -0.001 0.022 0.007
-0.396 0.362 -0.031 -0.305 -0.078 0.003 0.015 0.004
0.011 -0.031 0.111 0.039 0.010 -0.044 -0.000 0.001
0.036 -0.305 0.039 0.643 0.138 0.001 -0.063 -0.005
0.007 -0.078 0.010 0.138 0.149 0.002 -0.004 -0.051
-0.001 0.003 -0.044 0.001 0.002 0.017 -0.001 -0.001
0.022 0.015 -0.000 -0.063 -0.004 -0.001 0.009 -0.002
0.007 0.004 0.001 -0.005 -0.051 -0.001 -0.002 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1098.46800 2603.34293 713.08849 174.82360 -668.17971 -515.49235
Hartree 1672.39289 3085.49431 1567.80771 194.61253 -541.71995 -433.89079
E(xc) -214.77541 -214.43803 -215.17180 -0.28933 -0.17798 0.08856
Local -3331.96762 -6249.62512 -2857.62942 -371.91891 1198.80952 947.28151
n-local -87.92433 -89.58095 -94.43086 1.17746 -4.51305 -3.04777
augment 13.76181 14.32775 15.19906 -0.24547 1.34572 0.61746
Kinetic 846.20080 847.22511 867.23050 1.85261 14.41063 4.25490
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8997211 -2.3098417 -2.9621777 0.0124949 -0.0248165 -0.1884812
in kB -0.3871556 -0.3083980 -0.3954945 0.0016683 -0.0033134 -0.0251650
external PRESSURE = -0.3636827 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.316E+02 0.644E+02 0.128E+03 -.328E+02 -.648E+02 -.129E+03 0.136E+01 0.423E+00 0.731E+00 0.901E-03 0.784E-03 -.810E-03
-.432E+02 -.706E+02 0.150E+03 0.434E+02 0.701E+02 -.151E+03 -.215E+00 0.117E+00 0.148E+00 0.216E-03 0.565E-03 -.541E-03
-.300E+02 -.212E+03 -.286E+02 0.300E+02 0.213E+03 0.291E+02 -.378E-01 -.344E+00 -.223E+00 0.295E-03 0.458E-03 -.288E-03
0.155E+03 0.140E+03 -.838E+02 -.160E+03 -.142E+03 0.866E+02 0.575E+01 0.228E+01 -.280E+01 0.306E-03 0.734E-04 -.579E-03
-.202E+03 -.172E+02 0.849E+02 0.206E+03 0.206E+02 -.884E+02 -.410E+01 -.352E+01 0.321E+01 0.343E-03 0.475E-03 -.332E-03
0.174E+03 -.143E+03 0.438E+02 -.178E+03 0.148E+03 -.465E+02 0.370E+01 -.510E+01 0.282E+01 0.774E-03 0.705E-03 -.684E-03
0.219E+02 -.760E+01 0.816E+02 -.246E+02 0.692E+01 -.863E+02 0.280E+01 0.647E+00 0.479E+01 0.124E-03 0.141E-03 -.793E-04
0.303E+02 -.712E+02 0.186E+02 -.340E+02 0.753E+02 -.203E+02 0.376E+01 -.402E+01 0.163E+01 0.140E-03 0.735E-04 -.969E-04
-.368E+02 -.435E+02 -.565E+02 0.396E+02 0.444E+02 0.615E+02 -.267E+01 -.915E+00 -.496E+01 0.739E-04 0.848E-04 -.112E-03
0.802E+01 0.769E+02 -.349E+02 -.718E+01 -.822E+02 0.371E+02 -.830E+00 0.522E+01 -.216E+01 0.748E-04 -.552E-04 -.997E-04
0.452E+02 -.119E+02 -.648E+02 -.472E+02 0.153E+02 0.688E+02 0.198E+01 -.339E+01 -.402E+01 0.923E-04 0.348E-04 -.104E-03
0.667E+02 0.300E+02 0.367E+02 -.704E+02 -.304E+02 -.406E+02 0.383E+01 0.399E+00 0.395E+01 0.852E-04 0.786E-05 -.173E-03
0.424E+01 0.143E-01 0.276E+00 -.424E+01 -.146E-01 -.276E+00 0.133E-02 0.473E-03 -.206E-03 -.279E-04 0.104E-04 -.337E-05
-.526E+02 0.323E+02 0.681E+02 0.546E+02 -.350E+02 -.724E+02 -.195E+01 0.271E+01 0.443E+01 0.491E-04 0.118E-03 -.101E-03
-.859E+02 -.234E+02 -.269E+02 0.904E+02 0.253E+02 0.299E+02 -.454E+01 -.196E+01 -.289E+01 0.814E-04 0.127E-03 -.182E-04
0.869E+02 -.128E+01 0.760E+01 -.922E+02 -.227E+00 -.778E+01 0.535E+01 0.156E+01 0.187E+00 0.865E-04 0.164E-03 -.166E-03
0.236E+02 -.727E+02 -.365E+02 -.232E+02 0.773E+02 0.396E+02 -.404E+00 -.465E+01 -.312E+01 0.188E-03 0.200E-03 -.139E-03
0.182E+02 -.331E+02 0.681E+02 -.165E+02 0.344E+02 -.734E+02 -.166E+01 -.127E+01 0.522E+01 0.216E-03 0.164E-03 -.183E-03
-.102E+03 0.218E+03 -.424E+02 0.134E+03 -.234E+03 0.467E+02 -.314E+02 0.158E+02 -.428E+01 0.872E-03 0.759E-03 -.135E-02
-.192E+03 0.147E+03 -.102E+03 0.206E+03 -.166E+03 0.127E+03 -.137E+02 0.187E+02 -.248E+02 0.127E-02 0.104E-02 -.256E-03
0.115E+03 -.310E+02 -.159E+03 -.113E+03 0.240E+02 0.190E+03 -.185E+01 0.710E+01 -.308E+02 0.164E-02 0.126E-02 -.140E-02
-----------------------------------------------------------------------------------------------
0.348E+02 -.298E+02 0.529E+02 0.000E+00 0.711E-13 0.114E-12 -.348E+02 0.298E+02 -.530E+02 0.779E-02 0.719E-02 -.752E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.01002 9.34675 10.17596 0.152187 0.061100 0.006898
7.44930 11.74243 9.04468 -0.077891 -0.368130 -0.453903
7.26009 12.85477 9.74319 -0.015232 0.442940 0.337632
4.58422 7.48913 11.53187 -0.131558 -0.001407 0.001448
8.32877 10.60438 9.47916 -0.022706 -0.133939 -0.249826
4.23879 11.49343 10.27354 -0.199376 -0.047077 0.111057
6.89817 11.60535 8.10278 0.060239 -0.032253 0.085215
6.54732 13.61850 9.43173 0.039881 0.082287 -0.085922
7.77334 13.03024 10.69080 0.069886 0.006708 0.048447
4.74420 6.48667 11.94667 0.011383 -0.063882 0.046255
4.19771 8.15379 12.32151 0.014693 -0.006084 -0.005889
3.82448 7.41703 10.73205 0.062604 0.012498 0.017692
24.64518 9.98750 9.68862 -0.000162 0.001387 -0.000094
8.71084 10.06517 8.58906 -0.009545 0.047449 0.165093
9.19238 10.98279 10.04129 0.033556 -0.036004 0.176803
3.18009 11.18335 10.23600 0.035815 0.052669 0.008801
4.31972 12.40531 10.88664 0.014760 -0.039914 -0.013596
4.57087 11.73031 9.25237 0.040867 -0.038403 -0.042866
5.83898 7.95442 11.03966 0.076938 -0.029360 -0.022737
7.64237 9.65604 10.32946 -0.105051 0.074865 -0.120657
5.00967 10.46361 10.88394 -0.051289 0.014548 -0.009853
-----------------------------------------------------------------------------------
total drift: -0.002532 -0.026088 -0.017564
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.0830297447 eV
energy without entropy= -112.0888276500 energy(sigma->0) = -112.08496238
d Force = 0.4425576E-02[ 0.138E-03, 0.871E-02] d Energy = 0.4389459E-02 0.361E-04
d Force = 0.2802744E+01[ 0.284E+01, 0.277E+01] d Ewald = 0.2802723E+01 0.212E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 114( 1) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2592369E-02 (-0.4622118E-01)
number of electron 53.9999957 magnetization 1.9999998
augmentation part 2.4488239 magnetization 0.0452131
free energy = -0.112085614908E+03 energy without entropy= -0.112091412814E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 114( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1217575E-02 (-0.1040699E-02)
number of electron 53.9999957 magnetization 1.9999998
augmentation part 2.4487682 magnetization 0.0452534
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9012
0.9012
free energy = -0.112086832483E+03 energy without entropy= -0.112092630389E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 114( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2232223E-03 (-0.2511698E-04)
number of electron 53.9999957 magnetization 1.9999998
augmentation part 2.4487640 magnetization 0.0452542
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2639
0.9344 1.5934
free energy = -0.112087055706E+03 energy without entropy= -0.112092853611E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 114( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.1191418E-03 (-0.1475431E-04)
number of electron 53.9999957 magnetization 1.9999998
augmentation part 2.4486243 magnetization 0.0452697
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2684
2.1542 0.9771 0.6740
free energy = -0.112086936564E+03 energy without entropy= -0.112092734469E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 114( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1910624E-03 (-0.4486018E-05)
number of electron 53.9999957 magnetization 1.9999998
augmentation part 2.4486832 magnetization 0.0452535
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1659
2.2528 0.8783 0.8783 0.6542
free energy = -0.112087127626E+03 energy without entropy= -0.112092925532E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 114( 6) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.8361756E-05 (-0.6966284E-06)
number of electron 53.9999957 magnetization 1.9999998
augmentation part 2.4486832 magnetization 0.0452535
free energy = -0.112087135988E+03 energy without entropy= -0.112092933894E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9873 2 -58.9857 3 -58.8271 4 -59.5099 5 -59.9188
6 -59.6870 7 -42.1856 8 -42.2534 9 -42.1886 10 -41.8165
11 -41.7238 12 -41.8214 13 -17.3667 14 -41.9079 15 -42.0183
16 -41.8912 17 -41.9348 18 -42.0160 19 -80.3985 20 -80.4614
21 -80.5104
E-fermi : -4.2649 XC(G=0): -0.2593 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5647 1.00000
2 -24.9791 1.00000
3 -24.8957 1.00000
4 -19.5721 1.00000
5 -17.1612 1.00000
6 -16.8199 1.00000
7 -16.5462 1.00000
8 -14.1965 1.00000
9 -12.9183 1.00000
10 -12.0466 1.00000
11 -11.9157 1.00000
12 -11.5084 1.00000
13 -11.0646 1.00000
14 -10.9472 1.00000
15 -10.8445 1.00000
16 -10.5310 1.00000
17 -10.3496 1.00000
18 -9.8577 1.00000
19 -9.2982 1.00000
20 -8.2905 1.00000
21 -7.6511 1.00000
22 -7.5381 1.00000
23 -7.4116 1.00000
24 -7.2668 1.00000
25 -6.8154 1.00000
26 -6.7913 1.00000
27 -6.4383 1.00000
28 -4.4333 1.00000
29 -1.5278 -0.00000
30 -0.5453 -0.00000
31 -0.2855 -0.00000
32 -0.1319 -0.00000
33 -0.0755 -0.00000
34 0.0390 -0.00000
35 0.1795 -0.00000
36 0.2383 -0.00000
37 0.2611 -0.00000
38 0.3081 -0.00000
39 0.3400 -0.00000
40 0.3603 -0.00000
41 0.3787 -0.00000
42 0.4091 -0.00000
43 0.4164 -0.00000
44 0.4816 -0.00000
45 0.4978 -0.00000
46 0.5273 -0.00000
47 0.5566 -0.00000
48 0.5825 -0.00000
49 0.6251 -0.00000
50 0.6530 -0.00000
51 0.6824 -0.00000
52 0.7026 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4501 1.00000
2 -24.8566 1.00000
3 -24.7902 1.00000
4 -19.5575 1.00000
5 -17.1273 1.00000
6 -16.7928 1.00000
7 -16.5202 1.00000
8 -14.1510 1.00000
9 -12.8322 1.00000
10 -12.0069 1.00000
11 -11.8749 1.00000
12 -11.4466 1.00000
13 -10.9905 1.00000
14 -10.9069 1.00000
15 -10.8132 1.00000
16 -10.5019 1.00000
17 -10.3272 1.00000
18 -9.8324 1.00000
19 -9.2239 1.00000
20 -8.0132 1.00000
21 -7.5726 1.00000
22 -7.2693 1.00000
23 -7.1834 1.00000
24 -6.7663 1.00000
25 -6.6823 1.00000
26 -6.3790 1.00000
27 -2.8153 -0.00000
28 -1.4057 -0.00000
29 -0.4873 -0.00000
30 -0.2367 -0.00000
31 -0.0787 -0.00000
32 0.0174 -0.00000
33 0.1084 -0.00000
34 0.2026 -0.00000
35 0.2870 -0.00000
36 0.3149 -0.00000
37 0.3836 -0.00000
38 0.4062 -0.00000
39 0.4426 -0.00000
40 0.4697 -0.00000
41 0.5025 -0.00000
42 0.5205 -0.00000
43 0.5267 -0.00000
44 0.5608 -0.00000
45 0.5834 -0.00000
46 0.6319 -0.00000
47 0.6424 -0.00000
48 0.6676 -0.00000
49 0.7102 -0.00000
50 0.7444 -0.00000
51 0.7542 -0.00000
52 0.7959 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.682 27.467 0.000 -0.003 0.001 0.000 -0.005 0.003
27.467 38.337 0.000 -0.004 0.002 0.000 -0.007 0.004
0.000 0.000 4.364 -0.000 -0.000 8.143 -0.000 -0.000
-0.003 -0.004 -0.000 4.369 0.001 -0.000 8.151 0.003
0.001 0.002 -0.000 0.001 4.364 -0.000 0.003 8.141
0.000 0.000 8.143 -0.000 -0.000 15.201 -0.000 -0.000
-0.005 -0.007 -0.000 8.151 0.003 -0.000 15.216 0.005
0.003 0.004 -0.000 0.003 8.141 -0.000 0.005 15.199
pseudopotential strength for first ion, spin component: 2
19.613 27.372 0.002 0.020 0.007 0.004 0.038 0.014
27.372 38.205 0.003 0.028 0.010 0.006 0.053 0.019
0.002 0.003 4.341 -0.001 -0.001 8.098 -0.002 -0.002
0.020 0.028 -0.001 4.330 -0.003 -0.002 8.079 -0.005
0.007 0.010 -0.001 -0.003 4.340 -0.002 -0.005 8.098
0.004 0.006 8.098 -0.002 -0.002 15.118 -0.004 -0.003
0.038 0.053 -0.002 8.079 -0.005 -0.004 15.083 -0.010
0.014 0.019 -0.002 -0.005 8.098 -0.003 -0.010 15.118
total augmentation occupancy for first ion, spin component: 1
10.060 -5.239 -0.015 2.949 0.640 0.018 -1.064 -0.225
-5.239 3.054 0.010 -1.983 -0.450 -0.014 0.630 0.136
-0.015 0.010 5.221 -0.457 -0.304 -1.688 0.174 0.133
2.949 -1.983 -0.457 3.065 -0.674 0.174 -0.804 0.267
0.640 -0.450 -0.304 -0.674 5.414 0.133 0.268 -1.756
0.018 -0.014 -1.688 0.174 0.133 0.570 -0.064 -0.052
-1.064 0.630 0.174 -0.804 0.268 -0.064 0.249 -0.097
-0.225 0.136 0.133 0.267 -1.756 -0.052 -0.097 0.596
total augmentation occupancy for first ion, spin component: 2
0.592 -0.396 0.011 0.035 0.007 -0.001 0.022 0.007
-0.396 0.362 -0.031 -0.304 -0.080 0.003 0.015 0.004
0.011 -0.031 0.111 0.039 0.010 -0.044 -0.000 0.001
0.035 -0.304 0.039 0.642 0.139 0.001 -0.063 -0.005
0.007 -0.080 0.010 0.139 0.150 0.001 -0.004 -0.051
-0.001 0.003 -0.044 0.001 0.001 0.017 -0.001 -0.001
0.022 0.015 -0.000 -0.063 -0.004 -0.001 0.009 -0.002
0.007 0.004 0.001 -0.005 -0.051 -0.001 -0.002 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1096.49834 2603.24681 713.42848 175.41839 -668.77091 -515.94024
Hartree 1670.83442 3085.58122 1567.67000 194.81293 -541.96903 -434.42799
E(xc) -214.76880 -214.42424 -215.15771 -0.28862 -0.17899 0.08866
Local -3328.46439 -6249.68607 -2857.77993 -372.64847 1199.57682 948.27881
n-local -87.86473 -89.57597 -94.40489 1.19086 -4.51932 -3.03944
augment 13.75731 14.32776 15.19637 -0.24599 1.34663 0.61736
Kinetic 846.21621 847.16930 867.06234 1.81927 14.41390 4.23761
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8474831 -2.4170419 -3.0411794 0.0583649 -0.1008959 -0.1852231
in kB -0.3801811 -0.3227108 -0.4060424 0.0077926 -0.0134711 -0.0247300
external PRESSURE = -0.3696448 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.323E+02 0.641E+02 0.129E+03 -.334E+02 -.645E+02 -.129E+03 0.125E+01 0.455E+00 0.716E+00 0.278E-02 0.516E-04 -.149E-02
-.428E+02 -.707E+02 0.150E+03 0.429E+02 0.703E+02 -.150E+03 -.186E+00 0.151E+00 0.159E+00 0.310E-02 0.323E-03 -.480E-02
-.304E+02 -.212E+03 -.285E+02 0.304E+02 0.212E+03 0.290E+02 -.481E-01 -.395E+00 -.235E+00 0.500E-02 0.559E-02 -.244E-02
0.155E+03 0.140E+03 -.837E+02 -.160E+03 -.142E+03 0.865E+02 0.577E+01 0.226E+01 -.280E+01 0.992E-03 -.114E-03 -.809E-03
-.202E+03 -.173E+02 0.847E+02 0.206E+03 0.207E+02 -.881E+02 -.409E+01 -.353E+01 0.322E+01 0.134E-02 -.334E-03 -.246E-02
0.174E+03 -.143E+03 0.438E+02 -.177E+03 0.148E+03 -.464E+02 0.371E+01 -.510E+01 0.281E+01 -.166E-02 -.369E-03 0.379E-03
0.218E+02 -.769E+01 0.816E+02 -.245E+02 0.702E+01 -.863E+02 0.279E+01 0.641E+00 0.481E+01 0.557E-03 -.358E-04 -.874E-03
0.302E+02 -.712E+02 0.187E+02 -.339E+02 0.753E+02 -.205E+02 0.375E+01 -.402E+01 0.165E+01 0.759E-03 0.745E-03 -.540E-03
-.367E+02 -.434E+02 -.565E+02 0.394E+02 0.443E+02 0.615E+02 -.266E+01 -.908E+00 -.496E+01 0.869E-03 0.592E-03 -.161E-03
0.804E+01 0.770E+02 -.349E+02 -.720E+01 -.823E+02 0.371E+02 -.833E+00 0.522E+01 -.216E+01 0.640E-04 0.673E-04 -.208E-03
0.452E+02 -.119E+02 -.648E+02 -.472E+02 0.153E+02 0.689E+02 0.198E+01 -.340E+01 -.403E+01 0.186E-03 -.250E-03 -.216E-03
0.666E+02 0.300E+02 0.369E+02 -.704E+02 -.304E+02 -.408E+02 0.383E+01 0.397E+00 0.397E+01 0.188E-03 -.151E-03 0.294E-04
0.424E+01 0.142E-01 0.276E+00 -.424E+01 -.145E-01 -.277E+00 0.132E-02 0.475E-03 -.206E-03 -.387E-04 0.905E-05 -.479E-05
-.527E+02 0.322E+02 0.681E+02 0.547E+02 -.349E+02 -.724E+02 -.196E+01 0.270E+01 0.443E+01 0.118E-03 -.270E-03 -.712E-03
-.857E+02 -.232E+02 -.271E+02 0.902E+02 0.251E+02 0.301E+02 -.450E+01 -.193E+01 -.289E+01 0.724E-03 0.304E-03 0.717E-04
0.869E+02 -.132E+01 0.757E+01 -.922E+02 -.189E+00 -.775E+01 0.536E+01 0.156E+01 0.185E+00 -.954E-05 0.120E-03 -.110E-03
0.235E+02 -.727E+02 -.364E+02 -.230E+02 0.773E+02 0.396E+02 -.417E+00 -.465E+01 -.312E+01 -.151E-03 0.329E-03 0.771E-04
0.181E+02 -.330E+02 0.681E+02 -.164E+02 0.343E+02 -.733E+02 -.167E+01 -.125E+01 0.522E+01 0.429E-04 0.272E-03 -.615E-03
-.103E+03 0.218E+03 -.430E+02 0.134E+03 -.234E+03 0.474E+02 -.314E+02 0.158E+02 -.440E+01 0.334E-02 0.680E-03 0.192E-02
-.192E+03 0.147E+03 -.101E+03 0.205E+03 -.165E+03 0.126E+03 -.137E+02 0.187E+02 -.248E+02 -.582E-02 -.497E-02 -.626E-02
0.115E+03 -.312E+02 -.159E+03 -.113E+03 0.240E+02 0.190E+03 -.177E+01 0.715E+01 -.308E+02 -.583E-02 -.423E-02 0.345E-02
-----------------------------------------------------------------------------------------------
0.348E+02 -.299E+02 0.529E+02 0.568E-13 0.206E-12 -.199E-12 -.349E+02 0.298E+02 -.530E+02 0.656E-02 -.164E-02 -.158E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.00819 9.34514 10.17527 0.092034 0.070228 0.024883
7.44947 11.74256 9.04420 -0.068270 -0.268116 -0.381418
7.26329 12.85789 9.74237 0.005388 0.329529 0.294573
4.58439 7.48898 11.53243 -0.092245 -0.006250 -0.002617
8.32713 10.60364 9.47852 0.028841 -0.106347 -0.190848
4.23600 11.49293 10.27432 -0.147553 -0.073596 0.113369
6.90083 11.60726 8.10149 0.043453 -0.032354 0.069302
6.55297 13.62170 9.42778 0.028415 0.101125 -0.084816
7.77486 13.03223 10.69163 0.064398 0.004592 0.030576
4.74436 6.48663 11.94701 0.006640 -0.069808 0.050035
4.19848 8.15390 12.32122 0.001956 0.002422 0.007085
3.82735 7.41756 10.73112 0.040038 0.009371 0.008130
24.64519 9.98755 9.68857 0.000112 0.001423 0.000254
8.71143 10.06682 8.58841 -0.005751 0.037387 0.161110
9.19057 10.98099 10.04584 -0.015938 -0.055186 0.132899
3.17791 11.18356 10.23737 0.014549 0.050453 0.007573
4.31921 12.40461 10.88704 0.013363 -0.035880 -0.011732
4.56929 11.72791 9.25280 0.034744 -0.037334 -0.032661
5.84049 7.95377 11.04180 0.071905 -0.024306 -0.030074
7.63904 9.65428 10.32597 -0.070586 0.081573 -0.125935
5.00608 10.46108 10.88581 -0.045495 0.021075 -0.039690
-----------------------------------------------------------------------------------
total drift: -0.008416 -0.026840 -0.024898
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.0871359882 eV
energy without entropy= -112.0929338935 energy(sigma->0) = -112.08906862
d Force = 0.4127162E-02[ 0.370E-02, 0.455E-02] d Energy = 0.4106243E-02 0.209E-04
d Force = 0.1725765E+01[ 0.173E+01, 0.172E+01] d Ewald = 0.1725765E+01 0.208E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.004106 1 .order -0.004127 -0.004551 -0.003703
(g-gl).g = 0.484E-01 g.g = 0.482E-01 gl.gl = 0.301E-01
g(Force) = 0.482E-01 g(Stress)= 0.000E+00 ortho = 0.332E-03
gamma = 1.60913
trial = 0.09338
opt step = 0.37351 (harmonic = 0.50092) maximal distance =0.02257614
next E = -112.095238 (d E = -0.01221)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 115( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.2895114E-02 (-0.4160403E+00)
number of electron 53.9999978 magnetization 1.9999998
augmentation part 2.4465421 magnetization 0.0453051
free energy = -0.112084232513E+03 energy without entropy= -0.112090030418E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 115( 2) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.8640426E-02 (-0.9420479E-02)
number of electron 53.9999978 magnetization 1.9999998
augmentation part 2.4469294 magnetization 0.0454337
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8994
0.8994
free energy = -0.112092872939E+03 energy without entropy= -0.112098670844E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 115( 3) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.8184007E-03 (-0.2241728E-03)
number of electron 53.9999978 magnetization 1.9999998
augmentation part 2.4466583 magnetization 0.0454716
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2666
0.9441 1.5892
free energy = -0.112093691340E+03 energy without entropy= -0.112099489245E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 115( 4) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.3271621E-03 (-0.1389997E-03)
number of electron 53.9999978 magnetization 1.9999998
augmentation part 2.4460069 magnetization 0.0455299
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2698
2.1487 0.9810 0.6796
free energy = -0.112093364177E+03 energy without entropy= -0.112099162083E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 115( 5) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.8546574E-03 (-0.4070129E-04)
number of electron 53.9999978 magnetization 1.9999998
augmentation part 2.4462386 magnetization 0.0454719
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1752
2.2496 0.8964 0.8964 0.6584
free energy = -0.112094218835E+03 energy without entropy= -0.112100016740E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 115( 6) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.4666764E-04 (-0.7800505E-05)
number of electron 53.9999978 magnetization 1.9999999
augmentation part 2.4464082 magnetization 0.0454620
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2001
2.3630 1.1281 1.1281 0.7330 0.6485
free energy = -0.112094265503E+03 energy without entropy= -0.112100063408E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 115( 7) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1913237E-04 (-0.1331888E-05)
number of electron 53.9999978 magnetization 1.9999999
augmentation part 2.4464234 magnetization 0.0454609
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1988
2.3883 1.2842 1.2842 0.8070 0.8070 0.6219
free energy = -0.112094284635E+03 energy without entropy= -0.112100082540E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 115( 8) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2574257E-04 (-0.4672352E-06)
number of electron 53.9999978 magnetization 1.9999999
augmentation part 2.4464354 magnetization 0.0454606
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2079
2.4849 1.6377 1.1948 0.9245 0.9245 0.6781 0.6106
free energy = -0.112094310377E+03 energy without entropy= -0.112100108283E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 115( 9) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2459904E-04 (-0.1893713E-06)
number of electron 53.9999978 magnetization 1.9999999
augmentation part 2.4464323 magnetization 0.0454635
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1797
2.5083 1.6057 1.2030 0.9921 0.9921 0.8359 0.6799 0.6209
free energy = -0.112094334976E+03 energy without entropy= -0.112100132882E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 115( 10) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1177779E-04 (-0.9032830E-07)
number of electron 53.9999978 magnetization 1.9999999
augmentation part 2.4464160 magnetization 0.0454657
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2282
2.5057 1.6460 1.6460 1.1754 0.9468 0.9468 0.8996 0.6715 0.6157
free energy = -0.112094346754E+03 energy without entropy= -0.112100144660E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 115( 11) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1698032E-04 (-0.8467873E-07)
number of electron 53.9999978 magnetization 1.9999999
augmentation part 2.4464080 magnetization 0.0454669
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2538
2.5349 2.0837 1.4970 1.4970 1.0962 0.8812 0.8812 0.8003 0.6172 0.6491
free energy = -0.112094363735E+03 energy without entropy= -0.112100161640E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 115( 12) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.7268716E-05 (-0.4635961E-07)
number of electron 53.9999978 magnetization 1.9999999
augmentation part 2.4464080 magnetization 0.0454669
free energy = -0.112094371003E+03 energy without entropy= -0.112100168909E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9781 2 -58.9986 3 -58.8432 4 -59.4904 5 -59.9366
6 -59.6773 7 -42.2159 8 -42.2752 9 -42.1931 10 -41.8113
11 -41.7294 12 -41.8350 13 -19.1045 14 -41.9352 15 -41.9666
16 -41.9123 17 -41.9391 18 -42.0068 19 -80.3756 20 -80.4815
21 -80.4801
E-fermi : -4.2703 XC(G=0): -0.2622 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5464 1.00000
2 -24.9714 1.00000
3 -24.8632 1.00000
4 -19.5602 1.00000
5 -17.1520 1.00000
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8 -14.2140 1.00000
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12 -11.5025 1.00000
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15 -10.8329 1.00000
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17 -10.3318 1.00000
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21 -7.6474 1.00000
22 -7.5375 1.00000
23 -7.4113 1.00000
24 -7.2676 1.00000
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26 -6.7764 1.00000
27 -6.4430 1.00000
28 -4.4387 1.00000
29 -1.5602 -0.00000
30 -0.5454 -0.00000
31 -0.2858 -0.00000
32 -0.1364 -0.00000
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52 0.6954 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4311 1.00000
2 -24.8496 1.00000
3 -24.7566 1.00000
4 -19.5458 1.00000
5 -17.1186 1.00000
6 -16.7875 1.00000
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51 0.7541 -0.00000
52 0.7909 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.681 27.465 0.000 -0.003 0.001 0.000 -0.006 0.003
27.465 38.334 0.000 -0.004 0.002 0.001 -0.008 0.004
0.000 0.000 4.364 -0.000 0.000 8.142 -0.000 0.000
-0.003 -0.004 -0.000 4.369 0.002 -0.000 8.150 0.003
0.001 0.002 0.000 0.002 4.364 0.000 0.003 8.141
0.000 0.001 8.142 -0.000 0.000 15.200 -0.000 0.000
-0.006 -0.008 -0.000 8.150 0.003 -0.000 15.215 0.005
0.003 0.004 0.000 0.003 8.141 0.000 0.005 15.199
pseudopotential strength for first ion, spin component: 2
19.612 27.370 0.002 0.020 0.008 0.004 0.037 0.014
27.370 38.203 0.003 0.028 0.011 0.006 0.052 0.020
0.002 0.003 4.340 -0.001 -0.001 8.098 -0.002 -0.002
0.020 0.028 -0.001 4.330 -0.003 -0.002 8.078 -0.005
0.008 0.011 -0.001 -0.003 4.340 -0.002 -0.005 8.098
0.004 0.006 8.098 -0.002 -0.002 15.117 -0.004 -0.003
0.037 0.052 -0.002 8.078 -0.005 -0.004 15.082 -0.010
0.014 0.020 -0.002 -0.005 8.098 -0.003 -0.010 15.118
total augmentation occupancy for first ion, spin component: 1
10.053 -5.234 -0.029 2.931 0.746 0.023 -1.059 -0.266
-5.234 3.050 0.018 -1.971 -0.516 -0.017 0.626 0.161
-0.029 0.018 5.169 -0.473 -0.285 -1.668 0.180 0.125
2.931 -1.971 -0.473 3.074 -0.669 0.180 -0.808 0.265
0.746 -0.516 -0.285 -0.669 5.450 0.125 0.267 -1.770
0.023 -0.017 -1.668 0.180 0.125 0.562 -0.066 -0.049
-1.059 0.626 0.180 -0.808 0.267 -0.066 0.250 -0.097
-0.266 0.161 0.125 0.265 -1.770 -0.049 -0.097 0.601
total augmentation occupancy for first ion, spin component: 2
0.591 -0.394 0.010 0.034 0.009 -0.000 0.022 0.006
-0.394 0.360 -0.030 -0.303 -0.083 0.003 0.015 0.005
0.010 -0.030 0.110 0.039 0.011 -0.044 0.000 0.001
0.034 -0.303 0.039 0.640 0.144 0.001 -0.064 -0.006
0.009 -0.083 0.011 0.144 0.153 0.001 -0.004 -0.051
-0.000 0.003 -0.044 0.001 0.001 0.017 -0.001 -0.001
0.022 0.015 0.000 -0.064 -0.004 -0.001 0.009 -0.002
0.006 0.005 0.001 -0.006 -0.051 -0.001 -0.002 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1090.60033 2602.85790 714.48078 177.21216 -670.54727 -517.29000
Hartree 1666.13048 3085.74244 1567.28468 195.41615 -542.70496 -436.02053
E(xc) -214.74696 -214.38137 -215.11414 -0.28638 -0.18208 0.08900
Local -3317.92968 -6249.66914 -2858.29484 -374.84818 1201.87075 951.25121
n-local -87.72800 -89.54915 -94.33120 1.23213 -4.53038 -3.02012
augment 13.74272 14.32788 15.18755 -0.24758 1.34958 0.61728
Kinetic 846.24509 846.99553 866.54023 1.71921 14.42608 4.18601
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7418816 -2.7317571 -3.3027974 0.1975037 -0.3182647 -0.1871495
in kB -0.3660817 -0.3647299 -0.4409723 0.0263697 -0.0424930 -0.0249872
external PRESSURE = -0.3905946 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.342E+02 0.633E+02 0.129E+03 -.352E+02 -.637E+02 -.130E+03 0.956E+00 0.545E+00 0.684E+00 0.122E-02 0.134E-03 -.658E-03
-.416E+02 -.712E+02 0.148E+03 0.416E+02 0.710E+02 -.148E+03 -.100E+00 0.252E+00 0.191E+00 0.485E-03 0.394E-03 -.661E-03
-.314E+02 -.210E+03 -.283E+02 0.316E+02 0.211E+03 0.287E+02 -.830E-01 -.544E+00 -.267E+00 0.513E-03 0.310E-03 -.218E-03
0.155E+03 0.140E+03 -.836E+02 -.161E+03 -.142E+03 0.864E+02 0.582E+01 0.223E+01 -.278E+01 0.114E-02 0.251E-03 -.757E-03
-.202E+03 -.175E+02 0.840E+02 0.207E+03 0.210E+02 -.873E+02 -.407E+01 -.353E+01 0.328E+01 0.949E-03 0.218E-03 -.394E-03
0.172E+03 -.143E+03 0.436E+02 -.176E+03 0.148E+03 -.463E+02 0.373E+01 -.510E+01 0.278E+01 0.715E-03 0.802E-03 -.838E-03
0.216E+02 -.796E+01 0.817E+02 -.244E+02 0.730E+01 -.865E+02 0.277E+01 0.620E+00 0.486E+01 0.147E-03 0.777E-04 -.214E-03
0.299E+02 -.711E+02 0.192E+02 -.337E+02 0.753E+02 -.210E+02 0.374E+01 -.405E+01 0.171E+01 0.133E-03 0.804E-04 -.120E-03
-.364E+02 -.430E+02 -.565E+02 0.391E+02 0.439E+02 0.615E+02 -.262E+01 -.884E+00 -.497E+01 0.173E-03 0.448E-04 -.184E-04
0.809E+01 0.771E+02 -.349E+02 -.726E+01 -.824E+02 0.371E+02 -.839E+00 0.523E+01 -.216E+01 0.129E-03 0.542E-05 -.117E-03
0.453E+02 -.119E+02 -.649E+02 -.473E+02 0.154E+02 0.690E+02 0.198E+01 -.344E+01 -.405E+01 0.157E-03 -.285E-05 -.115E-03
0.665E+02 0.301E+02 0.373E+02 -.703E+02 -.305E+02 -.414E+02 0.382E+01 0.389E+00 0.404E+01 0.137E-03 -.180E-05 -.148E-03
0.424E+01 0.139E-01 0.277E+00 -.424E+01 -.142E-01 -.277E+00 0.129E-02 0.484E-03 -.219E-03 -.197E-04 0.751E-05 -.157E-05
-.531E+02 0.318E+02 0.680E+02 0.551E+02 -.345E+02 -.723E+02 -.201E+01 0.267E+01 0.445E+01 0.178E-03 0.139E-04 -.192E-03
-.851E+02 -.228E+02 -.278E+02 0.893E+02 0.246E+02 0.308E+02 -.439E+01 -.187E+01 -.291E+01 0.217E-03 0.713E-04 0.167E-04
0.869E+02 -.145E+01 0.749E+01 -.924E+02 -.757E-01 -.766E+01 0.540E+01 0.157E+01 0.176E+00 0.445E-04 0.139E-03 -.174E-03
0.230E+02 -.727E+02 -.363E+02 -.225E+02 0.773E+02 0.395E+02 -.457E+00 -.466E+01 -.313E+01 0.202E-03 0.212E-03 -.129E-03
0.178E+02 -.328E+02 0.680E+02 -.161E+02 0.340E+02 -.732E+02 -.169E+01 -.122E+01 0.521E+01 0.241E-03 0.156E-03 -.229E-03
-.104E+03 0.218E+03 -.449E+02 0.136E+03 -.234E+03 0.496E+02 -.316E+02 0.157E+02 -.475E+01 0.130E-02 0.500E-03 -.103E-02
-.191E+03 0.147E+03 -.978E+02 0.205E+03 -.165E+03 0.122E+03 -.137E+02 0.188E+02 -.245E+02 0.162E-02 0.449E-03 -.145E-03
0.115E+03 -.315E+02 -.159E+03 -.114E+03 0.243E+02 0.189E+03 -.152E+01 0.731E+01 -.308E+02 0.190E-02 0.857E-03 -.126E-02
-----------------------------------------------------------------------------------------------
0.349E+02 -.301E+02 0.529E+02 -.568E-13 -.746E-13 0.171E-12 -.349E+02 0.301E+02 -.529E+02 0.116E-01 0.472E-02 -.740E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.00269 9.34034 10.17319 -0.072140 0.094079 0.089072
7.44998 11.74294 9.04275 -0.038242 0.029182 -0.166874
7.27290 12.86724 9.73993 0.060946 -0.000732 0.170755
4.58488 7.48852 11.53410 0.022059 -0.021434 -0.015777
8.32219 10.60140 9.47660 0.180528 -0.021360 -0.012249
4.22761 11.49141 10.27668 0.002972 -0.153609 0.118879
6.90881 11.61301 8.09761 -0.006871 -0.032922 0.020053
6.56990 13.63129 9.41596 -0.003799 0.156801 -0.082964
7.77940 13.03821 10.69414 0.047300 -0.000646 -0.023880
4.74486 6.48652 11.94804 -0.008563 -0.086967 0.060438
4.20080 8.15422 12.32034 -0.036814 0.027388 0.044725
3.83596 7.41915 10.72830 -0.026589 -0.000038 -0.020216
24.64523 9.98768 9.68845 0.000001 0.001192 0.000848
8.71319 10.07177 8.58645 0.004822 0.006573 0.148613
9.18513 10.97560 10.05949 -0.161573 -0.111255 0.000210
3.17138 11.18419 10.24149 -0.050412 0.043159 0.003821
4.31768 12.40250 10.88824 0.007899 -0.024735 -0.006650
4.56453 11.72071 9.25406 0.014927 -0.034758 -0.002834
5.84500 7.95181 11.04821 0.053512 -0.006066 -0.052585
7.62906 9.64899 10.31553 0.038113 0.098331 -0.142093
4.99532 10.45349 10.89142 -0.028077 0.037817 -0.131292
-----------------------------------------------------------------------------------
total drift: -0.005682 -0.021580 -0.037569
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.0943710033 eV
energy without entropy= -112.1001689087 energy(sigma->0) = -112.09630364
d Force = 0.7273272E-02[ 0.344E-02, 0.111E-01] d Energy = 0.7235015E-02 0.383E-04
d Force = 0.5234494E+01[ 0.528E+01, 0.519E+01] d Ewald = 0.5234495E+01-0.189E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 116( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.1760557E-02 (-0.8351086E-01)
number of electron 53.9999988 magnetization 1.9999999
augmentation part 2.4454497 magnetization 0.0454998
free energy = -0.112092603178E+03 energy without entropy= -0.112098401083E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 116( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2042249E-02 (-0.1880256E-02)
number of electron 53.9999988 magnetization 1.9999999
augmentation part 2.4454634 magnetization 0.0455585
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9029
0.9029
free energy = -0.112094645427E+03 energy without entropy= -0.112100443332E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 116( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3272925E-03 (-0.4566026E-04)
number of electron 53.9999988 magnetization 1.9999999
augmentation part 2.4454371 magnetization 0.0455691
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2696
0.9361 1.6031
free energy = -0.112094972719E+03 energy without entropy= -0.112100770625E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 116( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1576178E-03 (-0.2817677E-04)
number of electron 53.9999988 magnetization 1.9999999
augmentation part 2.4452036 magnetization 0.0455841
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2669
2.1506 0.9743 0.6758
free energy = -0.112094815102E+03 energy without entropy= -0.112100613007E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 116( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2836400E-03 (-0.8076784E-05)
number of electron 53.9999988 magnetization 1.9999999
augmentation part 2.4452868 magnetization 0.0455627
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1669
2.2441 0.8816 0.8816 0.6604
free energy = -0.112095098742E+03 energy without entropy= -0.112100896647E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 116( 6) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.8868285E-05 (-0.1514719E-05)
number of electron 53.9999988 magnetization 1.9999999
augmentation part 2.4452868 magnetization 0.0455627
free energy = -0.112095107610E+03 energy without entropy= -0.112100905515E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9743 2 -59.0047 3 -58.8508 4 -59.4820 5 -59.9452
6 -59.6737 7 -42.2282 8 -42.2840 9 -42.1940 10 -41.8104
11 -41.7333 12 -41.8423 13 -17.4697 14 -41.9461 15 -41.9429
16 -41.9222 17 -41.9421 18 -42.0041 19 -80.3666 20 -80.4903
21 -80.4669
E-fermi : -4.2730 XC(G=0): -0.2620 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5402 1.00000
2 -24.9693 1.00000
3 -24.8467 1.00000
4 -19.5546 1.00000
5 -17.1486 1.00000
6 -16.8125 1.00000
7 -16.5374 1.00000
8 -14.2213 1.00000
9 -12.8853 1.00000
10 -12.0328 1.00000
11 -11.9042 1.00000
12 -11.4996 1.00000
13 -11.0556 1.00000
14 -10.9280 1.00000
15 -10.8285 1.00000
16 -10.5162 1.00000
17 -10.3246 1.00000
18 -9.8593 1.00000
19 -9.3318 1.00000
20 -8.2980 1.00000
21 -7.6463 1.00000
22 -7.5374 1.00000
23 -7.4119 1.00000
24 -7.2682 1.00000
25 -6.8000 1.00000
26 -6.7701 1.00000
27 -6.4452 1.00000
28 -4.4414 1.00000
29 -1.5746 -0.00000
30 -0.5427 -0.00000
31 -0.2780 -0.00000
32 -0.1366 -0.00000
33 -0.0788 -0.00000
34 0.0384 -0.00000
35 0.1774 -0.00000
36 0.2378 -0.00000
37 0.2593 -0.00000
38 0.3096 -0.00000
39 0.3416 -0.00000
40 0.3615 -0.00000
41 0.3785 -0.00000
42 0.4076 -0.00000
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44 0.4798 -0.00000
45 0.4947 -0.00000
46 0.5294 -0.00000
47 0.5548 -0.00000
48 0.5810 -0.00000
49 0.6257 -0.00000
50 0.6506 -0.00000
51 0.6802 -0.00000
52 0.6996 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4247 1.00000
2 -24.8486 1.00000
3 -24.7388 1.00000
4 -19.5403 1.00000
5 -17.1154 1.00000
6 -16.7854 1.00000
7 -16.5117 1.00000
8 -14.1763 1.00000
9 -12.7986 1.00000
10 -11.9986 1.00000
11 -11.8573 1.00000
12 -11.4371 1.00000
13 -10.9835 1.00000
14 -10.8872 1.00000
15 -10.7974 1.00000
16 -10.4877 1.00000
17 -10.3024 1.00000
18 -9.8346 1.00000
19 -9.2588 1.00000
20 -8.0208 1.00000
21 -7.5640 1.00000
22 -7.2637 1.00000
23 -7.1879 1.00000
24 -6.7536 1.00000
25 -6.6604 1.00000
26 -6.3853 1.00000
27 -2.8281 -0.00000
28 -1.4519 -0.00000
29 -0.4858 -0.00000
30 -0.2312 -0.00000
31 -0.0836 -0.00000
32 0.0140 -0.00000
33 0.1061 -0.00000
34 0.1997 -0.00000
35 0.2823 -0.00000
36 0.3090 -0.00000
37 0.3796 -0.00000
38 0.4047 -0.00000
39 0.4416 -0.00000
40 0.4677 -0.00000
41 0.4995 -0.00000
42 0.5160 -0.00000
43 0.5228 -0.00000
44 0.5569 -0.00000
45 0.5770 -0.00000
46 0.6288 -0.00000
47 0.6374 -0.00000
48 0.6656 -0.00000
49 0.7037 -0.00000
50 0.7407 -0.00000
51 0.7510 -0.00000
52 0.7910 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.680 27.465 0.000 -0.003 0.001 0.000 -0.006 0.003
27.465 38.334 0.000 -0.005 0.002 0.001 -0.008 0.004
0.000 0.000 4.364 -0.000 0.000 8.142 -0.000 0.000
-0.003 -0.005 -0.000 4.369 0.002 -0.000 8.150 0.003
0.001 0.002 0.000 0.002 4.364 0.000 0.003 8.141
0.000 0.001 8.142 -0.000 0.000 15.200 -0.000 0.000
-0.006 -0.008 -0.000 8.150 0.003 -0.000 15.215 0.005
0.003 0.004 0.000 0.003 8.141 0.000 0.005 15.199
pseudopotential strength for first ion, spin component: 2
19.612 27.370 0.002 0.020 0.008 0.004 0.037 0.015
27.370 38.202 0.003 0.027 0.011 0.006 0.051 0.020
0.002 0.003 4.340 -0.001 -0.001 8.097 -0.002 -0.002
0.020 0.027 -0.001 4.330 -0.003 -0.002 8.078 -0.005
0.008 0.011 -0.001 -0.003 4.341 -0.002 -0.005 8.098
0.004 0.006 8.097 -0.002 -0.002 15.117 -0.004 -0.003
0.037 0.051 -0.002 8.078 -0.005 -0.004 15.082 -0.010
0.015 0.020 -0.002 -0.005 8.098 -0.003 -0.010 15.118
total augmentation occupancy for first ion, spin component: 1
10.049 -5.231 -0.035 2.923 0.794 0.026 -1.056 -0.284
-5.231 3.049 0.021 -1.965 -0.546 -0.019 0.625 0.171
-0.035 0.021 5.145 -0.480 -0.276 -1.658 0.183 0.122
2.923 -1.965 -0.480 3.077 -0.667 0.183 -0.809 0.265
0.794 -0.546 -0.276 -0.667 5.467 0.122 0.266 -1.777
0.026 -0.019 -1.658 0.183 0.122 0.558 -0.068 -0.048
-1.056 0.625 0.183 -0.809 0.266 -0.068 0.251 -0.096
-0.284 0.171 0.122 0.265 -1.777 -0.048 -0.096 0.604
total augmentation occupancy for first ion, spin component: 2
0.591 -0.394 0.010 0.033 0.010 -0.000 0.022 0.006
-0.394 0.359 -0.030 -0.302 -0.085 0.003 0.015 0.005
0.010 -0.030 0.110 0.039 0.012 -0.044 0.000 0.001
0.033 -0.302 0.039 0.639 0.146 0.001 -0.064 -0.006
0.010 -0.085 0.012 0.146 0.154 0.001 -0.004 -0.051
-0.000 0.003 -0.044 0.001 0.001 0.017 -0.001 -0.001
0.022 0.015 0.000 -0.064 -0.004 -0.001 0.009 -0.002
0.006 0.005 0.001 -0.006 -0.051 -0.001 -0.002 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1087.96280 2602.63467 714.96792 178.02029 -671.34420 -517.89772
Hartree 1664.02205 3085.78992 1567.12574 195.68423 -543.03431 -436.72295
E(xc) -214.73647 -214.36135 -215.09364 -0.28527 -0.18355 0.08899
Local -3313.21115 -6249.58957 -2858.55484 -375.83583 1202.89812 952.57078
n-local -87.66335 -89.53354 -94.29392 1.24948 -4.53517 -3.00983
augment 13.73522 14.32711 15.18307 -0.24834 1.35078 0.61706
Kinetic 846.25570 846.91588 866.30667 1.67315 14.43310 4.16590
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6910611 -2.8727263 -3.4148590 0.2577052 -0.4152261 -0.1877618
in kB -0.3592964 -0.3835514 -0.4559341 0.0344075 -0.0554388 -0.0250690
external PRESSURE = -0.3995940 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.350E+02 0.629E+02 0.129E+03 -.360E+02 -.634E+02 -.130E+03 0.825E+00 0.586E+00 0.671E+00 0.361E-02 0.445E-03 -.208E-02
-.410E+02 -.715E+02 0.147E+03 0.411E+02 0.713E+02 -.147E+03 -.616E-01 0.296E+00 0.207E+00 0.413E-02 0.442E-03 -.619E-02
-.319E+02 -.210E+03 -.282E+02 0.321E+02 0.210E+03 0.286E+02 -.994E-01 -.608E+00 -.281E+00 0.665E-02 0.706E-02 -.311E-02
0.155E+03 0.140E+03 -.836E+02 -.161E+03 -.142E+03 0.863E+02 0.584E+01 0.221E+01 -.277E+01 0.690E-03 -.170E-03 -.942E-03
-.202E+03 -.176E+02 0.837E+02 0.207E+03 0.211E+02 -.869E+02 -.406E+01 -.353E+01 0.330E+01 0.166E-02 -.498E-03 -.296E-02
0.172E+03 -.143E+03 0.435E+02 -.175E+03 0.147E+03 -.462E+02 0.374E+01 -.510E+01 0.276E+01 -.210E-02 -.645E-03 0.507E-03
0.215E+02 -.808E+01 0.817E+02 -.243E+02 0.743E+01 -.866E+02 0.276E+01 0.610E+00 0.489E+01 0.764E-03 -.421E-04 -.113E-02
0.298E+02 -.711E+02 0.194E+02 -.335E+02 0.753E+02 -.212E+02 0.374E+01 -.406E+01 0.174E+01 0.102E-02 0.907E-03 -.685E-03
-.363E+02 -.428E+02 -.566E+02 0.389E+02 0.437E+02 0.615E+02 -.260E+01 -.874E+00 -.497E+01 0.114E-02 0.719E-03 -.215E-03
0.811E+01 0.771E+02 -.349E+02 -.729E+01 -.824E+02 0.371E+02 -.842E+00 0.523E+01 -.216E+01 0.153E-04 0.463E-04 -.237E-03
0.453E+02 -.120E+02 -.650E+02 -.473E+02 0.155E+02 0.691E+02 0.198E+01 -.345E+01 -.405E+01 0.197E-03 -.308E-03 -.275E-03
0.664E+02 0.301E+02 0.375E+02 -.703E+02 -.305E+02 -.416E+02 0.381E+01 0.386E+00 0.407E+01 0.193E-03 -.174E-03 0.197E-04
0.424E+01 0.137E-01 0.277E+00 -.425E+01 -.140E-01 -.278E+00 0.128E-02 0.489E-03 -.224E-03 -.436E-04 0.103E-04 -.610E-05
-.533E+02 0.317E+02 0.680E+02 0.553E+02 -.343E+02 -.723E+02 -.203E+01 0.266E+01 0.446E+01 0.197E-03 -.365E-03 -.956E-03
-.848E+02 -.227E+02 -.282E+02 0.890E+02 0.244E+02 0.310E+02 -.434E+01 -.184E+01 -.292E+01 0.958E-03 0.392E-03 0.131E-03
0.869E+02 -.151E+01 0.745E+01 -.924E+02 -.247E-01 -.762E+01 0.542E+01 0.157E+01 0.173E+00 0.502E-04 0.132E-03 -.140E-03
0.228E+02 -.727E+02 -.363E+02 -.223E+02 0.773E+02 0.394E+02 -.475E+00 -.466E+01 -.313E+01 -.175E-03 0.374E-03 0.859E-04
0.176E+02 -.327E+02 0.680E+02 -.159E+02 0.338E+02 -.732E+02 -.169E+01 -.120E+01 0.520E+01 0.610E-04 0.315E-03 -.766E-03
-.105E+03 0.218E+03 -.458E+02 0.136E+03 -.234E+03 0.506E+02 -.317E+02 0.157E+02 -.490E+01 0.398E-02 0.145E-02 0.262E-02
-.191E+03 0.147E+03 -.964E+02 0.204E+03 -.165E+03 0.121E+03 -.137E+02 0.189E+02 -.244E+02 -.749E-02 -.677E-02 -.851E-02
0.116E+03 -.317E+02 -.158E+03 -.114E+03 0.244E+02 0.189E+03 -.141E+01 0.738E+01 -.308E+02 -.804E-02 -.586E-02 0.447E-02
-----------------------------------------------------------------------------------------------
0.349E+02 -.302E+02 0.529E+02 -.568E-13 0.355E-14 0.568E-13 -.349E+02 0.302E+02 -.529E+02 0.746E-02 -.254E-02 -.204E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.00023 9.33818 10.17226 -0.143918 0.105759 0.118030
7.45021 11.74311 9.04209 -0.024136 0.161415 -0.070923
7.27721 12.87143 9.73883 0.082554 -0.146105 0.117772
4.58510 7.48832 11.53485 0.073596 -0.028558 -0.021747
8.31998 10.60040 9.47574 0.245606 0.014247 0.067783
4.22385 11.49073 10.27773 0.073509 -0.189281 0.118797
6.91239 11.61558 8.09587 -0.029007 -0.033324 -0.001420
6.57749 13.63559 9.41066 -0.017541 0.180343 -0.081599
7.78144 13.04089 10.69526 0.039110 -0.003346 -0.048287
4.74508 6.48646 11.94850 -0.015416 -0.095269 0.065377
4.20183 8.15436 12.31995 -0.054514 0.038823 0.062158
3.83982 7.41987 10.72703 -0.056406 -0.004304 -0.033184
24.64525 9.98774 9.68839 -0.000149 0.000916 0.001306
8.71398 10.07399 8.58557 0.009082 -0.006635 0.144509
9.18269 10.97318 10.06561 -0.226221 -0.136017 -0.060377
3.16845 11.18447 10.24334 -0.080114 0.039673 0.002124
4.31699 12.40155 10.88878 0.005547 -0.020378 -0.004518
4.56240 11.71749 9.25463 0.005841 -0.033666 0.011206
5.84702 7.95093 11.05109 0.045209 0.001493 -0.062997
7.62459 9.64663 10.31085 0.086862 0.108182 -0.153151
4.99050 10.45009 10.89393 -0.019491 0.046031 -0.170859
-----------------------------------------------------------------------------------
total drift: -0.002755 -0.015568 -0.047202
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.0951076099 eV
energy without entropy= -112.1009055153 energy(sigma->0) = -112.09704025
d Force = 0.7598842E-03[-0.208E-04, 0.154E-02] d Energy = 0.7366066E-03 0.233E-04
d Force = 0.2373584E+01[ 0.238E+01, 0.236E+01] d Ewald = 0.2373584E+01-0.429E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 117( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2117929E-02 (-0.4703923E-01)
number of electron 53.9999994 magnetization 2.0000000
augmentation part 2.4453735 magnetization 0.0455078
free energy = -0.112097216670E+03 energy without entropy= -0.112103014576E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 117( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1229239E-02 (-0.1055108E-02)
number of electron 53.9999994 magnetization 2.0000000
augmentation part 2.4457259 magnetization 0.0455246
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9002
0.9002
free energy = -0.112098445909E+03 energy without entropy= -0.112104243814E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 117( 3) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2292757E-03 (-0.2862408E-04)
number of electron 53.9999994 magnetization 2.0000000
augmentation part 2.4455987 magnetization 0.0455229
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2730
0.9219 1.6242
free energy = -0.112098675185E+03 energy without entropy= -0.112104473090E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 117( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.1047411E-03 (-0.2084612E-04)
number of electron 53.9999994 magnetization 2.0000000
augmentation part 2.4455601 magnetization 0.0455052
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2545
2.1740 0.9235 0.6661
free energy = -0.112098570443E+03 energy without entropy= -0.112104368349E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 117( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1990411E-03 (-0.4030843E-05)
number of electron 53.9999994 magnetization 2.0000000
augmentation part 2.4455647 magnetization 0.0455044
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1550
2.2846 0.8225 0.8225 0.6903
free energy = -0.112098769485E+03 energy without entropy= -0.112104567390E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 117( 6) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.1458942E-04 (-0.1924829E-05)
number of electron 53.9999994 magnetization 2.0000000
augmentation part 2.4455660 magnetization 0.0455038
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1770
2.4072 1.0495 1.0495 0.6654 0.7131
free energy = -0.112098754895E+03 energy without entropy= -0.112104552801E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 117( 7) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2194572E-04 (-0.3723642E-06)
number of electron 53.9999994 magnetization 2.0000000
augmentation part 2.4455806 magnetization 0.0455013
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1863
2.4078 1.1933 1.1933 0.8465 0.8465 0.6303
free energy = -0.112098776841E+03 energy without entropy= -0.112104574746E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 117( 8) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1147997E-04 (-0.1236981E-06)
number of electron 53.9999994 magnetization 2.0000000
augmentation part 2.4455846 magnetization 0.0455012
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2085
2.4805 1.6368 1.1166 0.9634 0.9634 0.6755 0.6233
free energy = -0.112098788321E+03 energy without entropy= -0.112104586226E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 117( 9) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.7801860E-05 (-0.4854399E-07)
number of electron 53.9999994 magnetization 2.0000000
augmentation part 2.4455846 magnetization 0.0455012
free energy = -0.112098796123E+03 energy without entropy= -0.112104594028E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9750 2 -59.0040 3 -58.8527 4 -59.4820 5 -59.9408
6 -59.6738 7 -42.2413 8 -42.2600 9 -42.2072 10 -41.8056
11 -41.7274 12 -41.8416 13 -17.8666 14 -41.9592 15 -41.9573
16 -41.9214 17 -41.9357 18 -41.9882 19 -80.3642 20 -80.4901
21 -80.4746
E-fermi : -4.2708 XC(G=0): -0.2588 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5447 1.00000
2 -24.9774 1.00000
3 -24.8503 1.00000
4 -19.5465 1.00000
5 -17.1473 1.00000
6 -16.8089 1.00000
7 -16.5318 1.00000
8 -14.2258 1.00000
9 -12.8881 1.00000
10 -12.0315 1.00000
11 -11.9044 1.00000
12 -11.4995 1.00000
13 -11.0566 1.00000
14 -10.9299 1.00000
15 -10.8298 1.00000
16 -10.5145 1.00000
17 -10.3219 1.00000
18 -9.8586 1.00000
19 -9.3391 1.00000
20 -8.2962 1.00000
21 -7.6417 1.00000
22 -7.5372 1.00000
23 -7.4115 1.00000
24 -7.2698 1.00000
25 -6.7975 1.00000
26 -6.7689 1.00000
27 -6.4465 1.00000
28 -4.4392 1.00000
29 -1.5724 -0.00000
30 -0.5409 -0.00000
31 -0.2803 -0.00000
32 -0.1366 -0.00000
33 -0.0793 -0.00000
34 0.0422 -0.00000
35 0.1760 -0.00000
36 0.2375 -0.00000
37 0.2668 -0.00000
38 0.3109 -0.00000
39 0.3404 -0.00000
40 0.3627 -0.00000
41 0.3809 -0.00000
42 0.4080 -0.00000
43 0.4143 -0.00000
44 0.4810 -0.00000
45 0.4984 -0.00000
46 0.5279 -0.00000
47 0.5590 -0.00000
48 0.5840 -0.00000
49 0.6252 -0.00000
50 0.6593 -0.00000
51 0.6807 -0.00000
52 0.6954 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4290 1.00000
2 -24.8561 1.00000
3 -24.7434 1.00000
4 -19.5323 1.00000
5 -17.1139 1.00000
6 -16.7816 1.00000
7 -16.5062 1.00000
8 -14.1809 1.00000
9 -12.8012 1.00000
10 -11.9958 1.00000
11 -11.8591 1.00000
12 -11.4369 1.00000
13 -10.9852 1.00000
14 -10.8881 1.00000
15 -10.7985 1.00000
16 -10.4860 1.00000
17 -10.2996 1.00000
18 -9.8341 1.00000
19 -9.2673 1.00000
20 -8.0173 1.00000
21 -7.5604 1.00000
22 -7.2635 1.00000
23 -7.1895 1.00000
24 -6.7528 1.00000
25 -6.6583 1.00000
26 -6.3864 1.00000
27 -2.8252 -0.00000
28 -1.4502 -0.00000
29 -0.4822 -0.00000
30 -0.2251 -0.00000
31 -0.0865 -0.00000
32 0.0144 -0.00000
33 0.1072 -0.00000
34 0.2022 -0.00000
35 0.2909 -0.00000
36 0.3163 -0.00000
37 0.3840 -0.00000
38 0.4044 -0.00000
39 0.4420 -0.00000
40 0.4702 -0.00000
41 0.5020 -0.00000
42 0.5216 -0.00000
43 0.5250 -0.00000
44 0.5647 -0.00000
45 0.5849 -0.00000
46 0.6269 -0.00000
47 0.6438 -0.00000
48 0.6730 -0.00000
49 0.7122 -0.00000
50 0.7449 -0.00000
51 0.7552 -0.00000
52 0.7927 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.680 27.465 0.000 -0.003 0.001 0.001 -0.006 0.003
27.465 38.334 0.000 -0.005 0.002 0.001 -0.008 0.004
0.000 0.000 4.364 -0.000 0.000 8.142 -0.000 0.000
-0.003 -0.005 -0.000 4.369 0.002 -0.000 8.150 0.003
0.001 0.002 0.000 0.002 4.364 0.000 0.003 8.141
0.001 0.001 8.142 -0.000 0.000 15.200 -0.000 0.000
-0.006 -0.008 -0.000 8.150 0.003 -0.000 15.215 0.005
0.003 0.004 0.000 0.003 8.141 0.000 0.005 15.199
pseudopotential strength for first ion, spin component: 2
19.612 27.370 0.002 0.020 0.008 0.005 0.037 0.015
27.370 38.202 0.003 0.027 0.011 0.006 0.051 0.020
0.002 0.003 4.340 -0.001 -0.001 8.097 -0.002 -0.002
0.020 0.027 -0.001 4.330 -0.003 -0.002 8.078 -0.006
0.008 0.011 -0.001 -0.003 4.341 -0.002 -0.006 8.098
0.005 0.006 8.097 -0.002 -0.002 15.117 -0.004 -0.003
0.037 0.051 -0.002 8.078 -0.006 -0.004 15.082 -0.010
0.015 0.020 -0.002 -0.006 8.098 -0.003 -0.010 15.118
total augmentation occupancy for first ion, spin component: 1
10.053 -5.234 -0.030 2.918 0.798 0.024 -1.054 -0.285
-5.234 3.050 0.017 -1.962 -0.549 -0.018 0.624 0.172
-0.030 0.017 5.144 -0.481 -0.286 -1.658 0.183 0.126
2.918 -1.962 -0.481 3.080 -0.673 0.183 -0.810 0.268
0.798 -0.549 -0.286 -0.673 5.469 0.126 0.269 -1.778
0.024 -0.018 -1.658 0.183 0.126 0.558 -0.068 -0.049
-1.054 0.624 0.183 -0.810 0.269 -0.068 0.251 -0.097
-0.285 0.172 0.126 0.268 -1.778 -0.049 -0.097 0.604
total augmentation occupancy for first ion, spin component: 2
0.591 -0.394 0.010 0.033 0.010 -0.000 0.022 0.006
-0.394 0.359 -0.030 -0.302 -0.085 0.003 0.015 0.005
0.010 -0.030 0.110 0.039 0.012 -0.044 0.000 0.001
0.033 -0.302 0.039 0.637 0.148 0.001 -0.063 -0.006
0.010 -0.085 0.012 0.148 0.155 0.001 -0.004 -0.051
-0.000 0.003 -0.044 0.001 0.001 0.017 -0.001 -0.001
0.022 0.015 0.000 -0.063 -0.004 -0.001 0.009 -0.003
0.006 0.005 0.001 -0.006 -0.051 -0.001 -0.003 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1086.59414 2602.87611 714.90248 178.32115 -671.45763 -518.30400
Hartree 1663.04361 3085.89574 1566.77017 195.80727 -543.11407 -437.20307
E(xc) -214.73717 -214.35784 -215.09040 -0.28409 -0.18441 0.08997
Local -3310.87724 -6249.95872 -2858.09786 -376.16819 1203.13082 953.49227
n-local -87.65785 -89.53227 -94.31091 1.23692 -4.53002 -3.01587
augment 13.73372 14.32921 15.19434 -0.24733 1.34882 0.61788
Kinetic 846.25037 846.88186 866.27470 1.66486 14.39610 4.13235
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7062620 -2.9217623 -3.4133242 0.3305888 -0.4103975 -0.1904699
in kB -0.3613260 -0.3900984 -0.4557292 0.0441385 -0.0547941 -0.0254305
external PRESSURE = -0.4023845 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.352E+02 0.627E+02 0.129E+03 -.362E+02 -.632E+02 -.130E+03 0.847E+00 0.598E+00 0.677E+00 0.160E-02 0.495E-03 -.247E-03
-.407E+02 -.714E+02 0.147E+03 0.407E+02 0.712E+02 -.147E+03 -.174E-01 0.297E+00 0.235E+00 0.592E-03 0.336E-03 0.963E-04
-.320E+02 -.210E+03 -.284E+02 0.322E+02 0.210E+03 0.287E+02 -.149E+00 -.593E+00 -.328E+00 0.101E-02 -.386E-03 0.376E-04
0.155E+03 0.140E+03 -.836E+02 -.161E+03 -.143E+03 0.863E+02 0.584E+01 0.221E+01 -.275E+01 0.198E-03 0.645E-04 -.191E-04
-.202E+03 -.180E+02 0.835E+02 0.207E+03 0.216E+02 -.868E+02 -.413E+01 -.354E+01 0.328E+01 0.433E-03 -.736E-04 0.644E-03
0.172E+03 -.143E+03 0.435E+02 -.175E+03 0.148E+03 -.462E+02 0.376E+01 -.510E+01 0.274E+01 0.681E-03 0.332E-03 -.138E-03
0.214E+02 -.810E+01 0.817E+02 -.242E+02 0.746E+01 -.866E+02 0.276E+01 0.614E+00 0.491E+01 0.275E-03 0.374E-04 0.229E-04
0.296E+02 -.710E+02 0.196E+02 -.332E+02 0.751E+02 -.214E+02 0.370E+01 -.404E+01 0.176E+01 0.338E-03 -.903E-04 -.111E-04
-.362E+02 -.428E+02 -.566E+02 0.388E+02 0.436E+02 0.616E+02 -.259E+01 -.878E+00 -.499E+01 0.170E-03 -.117E-03 0.878E-05
0.815E+01 0.771E+02 -.349E+02 -.733E+01 -.824E+02 0.371E+02 -.837E+00 0.523E+01 -.216E+01 0.363E-04 0.315E-04 -.120E-04
0.453E+02 -.119E+02 -.649E+02 -.473E+02 0.154E+02 0.690E+02 0.197E+01 -.345E+01 -.404E+01 0.120E-03 -.103E-04 -.426E-05
0.664E+02 0.302E+02 0.376E+02 -.702E+02 -.305E+02 -.417E+02 0.380E+01 0.381E+00 0.407E+01 0.110E-03 -.167E-04 0.183E-04
0.425E+01 0.136E-01 0.277E+00 -.425E+01 -.139E-01 -.278E+00 0.127E-02 0.487E-03 -.225E-03 -.286E-04 0.381E-05 0.143E-05
-.534E+02 0.316E+02 0.681E+02 0.554E+02 -.343E+02 -.724E+02 -.204E+01 0.266E+01 0.448E+01 0.115E-03 -.350E-05 -.347E-04
-.848E+02 -.226E+02 -.285E+02 0.890E+02 0.243E+02 0.315E+02 -.435E+01 -.184E+01 -.296E+01 0.101E-03 0.861E-06 0.204E-03
0.870E+02 -.165E+01 0.744E+01 -.925E+02 0.124E+00 -.762E+01 0.542E+01 0.156E+01 0.176E+00 0.118E-03 0.572E-04 -.813E-05
0.226E+02 -.727E+02 -.362E+02 -.222E+02 0.774E+02 0.393E+02 -.483E+00 -.466E+01 -.312E+01 0.202E-03 -.148E-04 0.162E-04
0.176E+02 -.326E+02 0.679E+02 -.159E+02 0.338E+02 -.731E+02 -.169E+01 -.119E+01 0.519E+01 0.226E-03 0.124E-04 -.105E-04
-.105E+03 0.218E+03 -.463E+02 0.137E+03 -.234E+03 0.512E+02 -.317E+02 0.157E+02 -.496E+01 0.716E-03 0.846E-03 -.195E-03
-.190E+03 0.147E+03 -.952E+02 0.204E+03 -.166E+03 0.119E+03 -.136E+02 0.190E+02 -.243E+02 0.179E-02 0.721E-03 0.970E-03
0.116E+03 -.315E+02 -.158E+03 -.114E+03 0.240E+02 0.189E+03 -.139E+01 0.747E+01 -.308E+02 0.172E-02 0.654E-03 -.272E-03
-----------------------------------------------------------------------------------------------
0.349E+02 -.304E+02 0.528E+02 0.568E-13 0.178E-13 0.853E-13 -.349E+02 0.304E+02 -.529E+02 0.105E-01 0.288E-02 0.107E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.99719 9.33747 10.17256 -0.121607 0.094729 0.106775
7.45018 11.74460 9.04101 0.054446 0.144580 0.002882
7.28111 12.87331 9.73901 0.000644 -0.111858 0.029910
4.58588 7.48793 11.53523 0.078250 -0.029345 -0.008016
8.32041 10.59978 9.47567 0.140953 0.058357 0.056810
4.22168 11.48863 10.27951 0.079687 -0.140947 0.064550
6.91480 11.61721 8.09456 -0.047939 -0.027201 -0.023763
6.58298 13.64031 9.40603 0.031635 0.130757 -0.043682
7.78328 13.04285 10.69569 0.051853 -0.005435 -0.034466
4.74512 6.48562 11.94940 -0.018816 -0.079831 0.057772
4.20214 8.15479 12.32018 -0.050761 0.025734 0.048970
3.84221 7.42036 10.72582 -0.059372 -0.007451 -0.027090
24.64526 9.98780 9.68836 -0.000297 0.001055 0.001352
8.71465 10.07558 8.58614 0.033820 -0.025133 0.110942
9.17898 10.97024 10.06965 -0.180080 -0.111923 -0.047482
3.16560 11.18501 10.24473 -0.081760 0.035268 0.005270
4.31653 12.40067 10.88914 0.004855 -0.030713 -0.005871
4.56086 11.71481 9.25514 -0.009490 -0.038206 0.042304
5.84890 7.95029 11.05270 0.030219 0.005262 -0.059221
7.62200 9.64578 10.30607 0.068306 0.085328 -0.131339
4.98675 10.44795 10.89437 -0.004547 0.026972 -0.146609
-----------------------------------------------------------------------------------
total drift: 0.000543 -0.018480 -0.048099
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.0987961227 eV
energy without entropy= -112.1045940281 energy(sigma->0) = -112.10072876
d Force = 0.3667386E-02[ 0.312E-02, 0.422E-02] d Energy = 0.3688513E-02-0.211E-04
d Force = 0.1192638E+01[ 0.120E+01, 0.119E+01] d Ewald = 0.1192633E+01 0.459E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.003689 1 .order -0.003667 -0.004217 -0.003118
(g-gl).g = 0.258E-01 g.g = 0.243E-01 gl.gl = 0.482E-01
g(Force) = 0.243E-01 g(Stress)= 0.000E+00 ortho =-0.165E-03
gamma = 0.53487
trial = 0.17451
opt step = 0.66940 (harmonic = 0.66940) maximal distance =0.02107474
next E = -112.103196 (d E = -0.00809)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 118( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.4574274E-02 (-0.3781714E+00)
number of electron 53.9999998 magnetization 2.0000000
augmentation part 2.4454512 magnetization 0.0453238
free energy = -0.112094214047E+03 energy without entropy= -0.112100011952E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 118( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.7631124E-02 (-0.8447017E-02)
number of electron 53.9999998 magnetization 2.0000000
augmentation part 2.4469241 magnetization 0.0453613
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8945
0.8945
free energy = -0.112101845171E+03 energy without entropy= -0.112107643076E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 118( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.7546628E-03 (-0.2403971E-03)
number of electron 53.9999998 magnetization 2.0000000
augmentation part 2.4463095 magnetization 0.0453912
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2678
0.9380 1.5976
free energy = -0.112102599833E+03 energy without entropy= -0.112108397739E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 118( 4) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.2345698E-03 (-0.1693398E-03)
number of electron 53.9999998 magnetization 2.0000001
augmentation part 2.4459587 magnetization 0.0453419
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2519
2.1458 0.9313 0.6786
free energy = -0.112102365263E+03 energy without entropy= -0.112108163169E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 118( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.7658088E-03 (-0.3305990E-04)
number of electron 53.9999998 magnetization 2.0000001
augmentation part 2.4460547 magnetization 0.0453328
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1647
2.2795 0.8366 0.8366 0.7062
free energy = -0.112103131072E+03 energy without entropy= -0.112108928978E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 118( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.5517223E-04 (-0.1764676E-04)
number of electron 53.9999998 magnetization 2.0000001
augmentation part 2.4461300 magnetization 0.0453359
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1720
2.3975 1.0412 1.0412 0.6698 0.7104
free energy = -0.112103075900E+03 energy without entropy= -0.112108873805E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 118( 7) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1042156E-03 (-0.2374305E-05)
number of electron 53.9999998 magnetization 2.0000001
augmentation part 2.4461575 magnetization 0.0453237
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1764
2.3965 1.1810 1.1810 0.8333 0.8333 0.6332
free energy = -0.112103180116E+03 energy without entropy= -0.112108978021E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 118( 8) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2811315E-04 (-0.5351386E-06)
number of electron 53.9999998 magnetization 2.0000001
augmentation part 2.4461829 magnetization 0.0453203
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1959
2.4842 1.5485 1.1653 0.9356 0.9356 0.6839 0.6182
free energy = -0.112103208229E+03 energy without entropy= -0.112109006134E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 118( 9) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3088364E-04 (-0.2615150E-06)
number of electron 53.9999998 magnetization 2.0000001
augmentation part 2.4461927 magnetization 0.0453203
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1993
2.5268 1.4769 1.4769 0.9246 0.9246 0.9658 0.6763 0.6220
free energy = -0.112103239112E+03 energy without entropy= -0.112109037018E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 118( 10) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2049107E-04 (-0.2063734E-06)
number of electron 53.9999998 magnetization 2.0000001
augmentation part 2.4461639 magnetization 0.0453206
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2031
2.5526 1.6927 1.5131 0.9503 0.9503 0.9981 0.8698 0.6792 0.6220
free energy = -0.112103259603E+03 energy without entropy= -0.112109057509E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 118( 11) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1390425E-04 (-0.5895480E-07)
number of electron 53.9999998 magnetization 2.0000001
augmentation part 2.4461695 magnetization 0.0453194
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2381
2.5944 1.9932 1.4315 1.4315 0.9051 0.9051 1.0354 0.8072 0.6568 0.6203
free energy = -0.112103273508E+03 energy without entropy= -0.112109071413E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 118( 12) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1334653E-04 (-0.4820978E-07)
number of electron 53.9999998 magnetization 2.0000001
augmentation part 2.4461763 magnetization 0.0453185
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2645
2.6692 2.3538 1.5716 1.5716 0.8926 0.8926 0.9835 0.9835 0.7173 0.6547
0.6187
free energy = -0.112103286854E+03 energy without entropy= -0.112109084760E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 118( 13) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.9752470E-05 (-0.2540514E-07)
number of electron 53.9999998 magnetization 2.0000001
augmentation part 2.4461763 magnetization 0.0453185
free energy = -0.112103296607E+03 energy without entropy= -0.112109094512E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9782 2 -59.0038 3 -58.8600 4 -59.4836 5 -59.9295
6 -59.6763 7 -42.2764 8 -42.1901 9 -42.2424 10 -41.7960
11 -41.7145 12 -41.8428 13 -20.1602 14 -41.9943 15 -41.9965
16 -41.9197 17 -41.9197 18 -41.9466 19 -80.3593 20 -80.4893
21 -80.4968
E-fermi : -4.2653 XC(G=0): -0.2574 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5589 1.00000
2 -25.0028 1.00000
3 -24.8593 1.00000
4 -19.5233 1.00000
5 -17.1449 1.00000
6 -16.8001 1.00000
7 -16.5176 1.00000
8 -14.2372 1.00000
9 -12.8975 1.00000
10 -12.0297 1.00000
11 -11.9035 1.00000
12 -11.5002 1.00000
13 -11.0605 1.00000
14 -10.9373 1.00000
15 -10.8351 1.00000
16 -10.5118 1.00000
17 -10.3161 1.00000
18 -9.8568 1.00000
19 -9.3576 1.00000
20 -8.2910 1.00000
21 -7.6294 1.00000
22 -7.5367 1.00000
23 -7.4112 1.00000
24 -7.2757 1.00000
25 -6.7926 1.00000
26 -6.7651 1.00000
27 -6.4499 1.00000
28 -4.4337 1.00000
29 -1.5666 -0.00000
30 -0.5394 -0.00000
31 -0.2801 -0.00000
32 -0.1365 -0.00000
33 -0.0781 -0.00000
34 0.0451 -0.00000
35 0.1772 -0.00000
36 0.2359 -0.00000
37 0.2675 -0.00000
38 0.3093 -0.00000
39 0.3385 -0.00000
40 0.3639 -0.00000
41 0.3838 -0.00000
42 0.4092 -0.00000
43 0.4180 -0.00000
44 0.4807 -0.00000
45 0.5011 -0.00000
46 0.5263 -0.00000
47 0.5602 -0.00000
48 0.5837 -0.00000
49 0.6245 -0.00000
50 0.6640 -0.00000
51 0.6792 -0.00000
52 0.6910 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4428 1.00000
2 -24.8804 1.00000
3 -24.7544 1.00000
4 -19.5092 1.00000
5 -17.1111 1.00000
6 -16.7723 1.00000
7 -16.4921 1.00000
8 -14.1931 1.00000
9 -12.8100 1.00000
10 -11.9891 1.00000
11 -11.8634 1.00000
12 -11.4374 1.00000
13 -10.9908 1.00000
14 -10.8929 1.00000
15 -10.8032 1.00000
16 -10.4834 1.00000
17 -10.2935 1.00000
18 -9.8330 1.00000
19 -9.2889 1.00000
20 -8.0075 1.00000
21 -7.5509 1.00000
22 -7.2639 1.00000
23 -7.1953 1.00000
24 -6.7507 1.00000
25 -6.6539 1.00000
26 -6.3896 1.00000
27 -2.8183 -0.00000
28 -1.4458 -0.00000
29 -0.4788 -0.00000
30 -0.2217 -0.00000
31 -0.0879 -0.00000
32 0.0172 -0.00000
33 0.1078 -0.00000
34 0.2045 -0.00000
35 0.2954 -0.00000
36 0.3192 -0.00000
37 0.3886 -0.00000
38 0.4063 -0.00000
39 0.4395 -0.00000
40 0.4732 -0.00000
41 0.5037 -0.00000
42 0.5225 -0.00000
43 0.5268 -0.00000
44 0.5682 -0.00000
45 0.5868 -0.00000
46 0.6293 -0.00000
47 0.6474 -0.00000
48 0.6760 -0.00000
49 0.7171 -0.00000
50 0.7477 -0.00000
51 0.7541 -0.00000
52 0.7944 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.681 27.465 0.001 -0.003 0.001 0.001 -0.005 0.002
27.465 38.334 0.001 -0.004 0.002 0.001 -0.007 0.003
0.001 0.001 4.364 -0.000 0.000 8.142 0.000 0.000
-0.003 -0.004 -0.000 4.369 0.002 0.000 8.150 0.003
0.001 0.002 0.000 0.002 4.364 0.000 0.003 8.142
0.001 0.001 8.142 0.000 0.000 15.200 0.000 0.000
-0.005 -0.007 0.000 8.150 0.003 0.000 15.215 0.005
0.002 0.003 0.000 0.003 8.142 0.000 0.005 15.199
pseudopotential strength for first ion, spin component: 2
19.612 27.371 0.003 0.020 0.008 0.005 0.037 0.014
27.371 38.203 0.004 0.028 0.011 0.007 0.052 0.020
0.003 0.004 4.340 -0.001 -0.001 8.098 -0.002 -0.002
0.020 0.028 -0.001 4.330 -0.003 -0.002 8.078 -0.006
0.008 0.011 -0.001 -0.003 4.341 -0.002 -0.006 8.098
0.005 0.007 8.098 -0.002 -0.002 15.117 -0.004 -0.003
0.037 0.052 -0.002 8.078 -0.006 -0.004 15.082 -0.010
0.014 0.020 -0.002 -0.006 8.098 -0.003 -0.010 15.118
total augmentation occupancy for first ion, spin component: 1
10.060 -5.239 -0.015 2.906 0.807 0.019 -1.049 -0.288
-5.239 3.054 0.007 -1.954 -0.556 -0.014 0.621 0.174
-0.015 0.007 5.138 -0.483 -0.313 -1.655 0.184 0.136
2.906 -1.954 -0.483 3.087 -0.691 0.183 -0.813 0.275
0.807 -0.556 -0.313 -0.691 5.471 0.136 0.276 -1.780
0.019 -0.014 -1.655 0.183 0.136 0.557 -0.068 -0.053
-1.049 0.621 0.184 -0.813 0.276 -0.068 0.252 -0.100
-0.288 0.174 0.136 0.275 -1.780 -0.053 -0.100 0.605
total augmentation occupancy for first ion, spin component: 2
0.591 -0.395 0.010 0.034 0.009 -0.000 0.022 0.007
-0.395 0.361 -0.031 -0.301 -0.087 0.003 0.015 0.005
0.010 -0.031 0.111 0.040 0.012 -0.044 0.000 0.001
0.034 -0.301 0.040 0.633 0.150 0.001 -0.063 -0.005
0.009 -0.087 0.012 0.150 0.157 0.001 -0.004 -0.051
-0.000 0.003 -0.044 0.001 0.001 0.017 -0.001 -0.001
0.022 0.015 0.000 -0.063 -0.004 -0.001 0.009 -0.003
0.007 0.005 0.001 -0.005 -0.051 -0.001 -0.003 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1082.70582 2603.43810 714.76661 179.15480 -671.74063 -519.42805
Hartree 1660.26366 3086.13987 1565.78434 196.14963 -543.32784 -438.52883
E(xc) -214.73702 -214.34584 -215.07874 -0.28047 -0.18691 0.09244
Local -3304.24574 -6250.83373 -2856.86896 -377.09107 1203.74031 956.03637
n-local -87.64116 -89.51721 -94.34103 1.19676 -4.51340 -3.03119
augment 13.72925 14.33334 15.22652 -0.24430 1.34285 0.62006
Kinetic 846.23025 846.78309 866.17871 1.64150 14.29004 4.04142
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7507882 -3.0582362 -3.3884151 0.5268545 -0.3955760 -0.1977890
in kB -0.3672709 -0.4083197 -0.4524035 0.0703429 -0.0528152 -0.0264077
external PRESSURE = -0.4093314 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.358E+02 0.620E+02 0.129E+03 -.368E+02 -.625E+02 -.130E+03 0.918E+00 0.636E+00 0.689E+00 0.864E-03 0.228E-03 0.129E-03
-.397E+02 -.712E+02 0.146E+03 0.398E+02 0.710E+02 -.146E+03 0.108E+00 0.305E+00 0.317E+00 0.556E-03 -.297E-03 0.226E-03
-.325E+02 -.209E+03 -.290E+02 0.326E+02 0.210E+03 0.292E+02 -.293E+00 -.547E+00 -.465E+00 0.436E-03 -.187E-03 0.359E-03
0.155E+03 0.141E+03 -.836E+02 -.160E+03 -.143E+03 0.863E+02 0.585E+01 0.220E+01 -.271E+01 0.269E-03 0.142E-03 0.211E-03
-.203E+03 -.191E+02 0.831E+02 0.207E+03 0.229E+02 -.863E+02 -.432E+01 -.356E+01 0.324E+01 0.305E-03 -.933E-04 0.372E-03
0.172E+03 -.144E+03 0.435E+02 -.175E+03 0.149E+03 -.462E+02 0.378E+01 -.509E+01 0.269E+01 0.559E-03 0.319E-04 0.135E-03
0.213E+02 -.816E+01 0.818E+02 -.241E+02 0.752E+01 -.868E+02 0.275E+01 0.625E+00 0.497E+01 0.128E-03 -.297E-04 -.753E-05
0.289E+02 -.707E+02 0.200E+02 -.323E+02 0.746E+02 -.217E+02 0.358E+01 -.397E+01 0.180E+01 0.138E-03 -.542E-04 0.405E-04
-.360E+02 -.426E+02 -.567E+02 0.386E+02 0.435E+02 0.618E+02 -.258E+01 -.891E+00 -.503E+01 0.138E-03 -.701E-04 0.128E-03
0.826E+01 0.770E+02 -.349E+02 -.747E+01 -.822E+02 0.371E+02 -.823E+00 0.521E+01 -.216E+01 0.584E-04 0.133E-04 0.455E-04
0.453E+02 -.119E+02 -.649E+02 -.473E+02 0.153E+02 0.689E+02 0.197E+01 -.344E+01 -.402E+01 0.892E-04 0.538E-04 0.703E-04
0.662E+02 0.302E+02 0.378E+02 -.700E+02 -.306E+02 -.419E+02 0.378E+01 0.367E+00 0.410E+01 0.438E-04 0.646E-05 0.197E-04
0.425E+01 0.133E-01 0.277E+00 -.425E+01 -.136E-01 -.278E+00 0.124E-02 0.489E-03 -.225E-03 -.268E-04 0.363E-05 0.399E-05
-.536E+02 0.314E+02 0.682E+02 0.558E+02 -.341E+02 -.727E+02 -.206E+01 0.267E+01 0.454E+01 0.442E-04 0.583E-04 0.980E-04
-.847E+02 -.224E+02 -.296E+02 0.890E+02 0.242E+02 0.327E+02 -.436E+01 -.184E+01 -.308E+01 0.312E-04 -.132E-04 0.869E-04
0.870E+02 -.204E+01 0.743E+01 -.925E+02 0.549E+00 -.761E+01 0.544E+01 0.151E+01 0.186E+00 0.823E-04 -.243E-04 0.480E-04
0.223E+02 -.728E+02 -.360E+02 -.218E+02 0.774E+02 0.390E+02 -.505E+00 -.467E+01 -.308E+01 0.168E-03 -.172E-04 0.769E-04
0.175E+02 -.325E+02 0.678E+02 -.159E+02 0.337E+02 -.728E+02 -.168E+01 -.117E+01 0.514E+01 0.174E-03 -.147E-04 0.121E-04
-.107E+03 0.218E+03 -.479E+02 0.139E+03 -.234E+03 0.529E+02 -.320E+02 0.157E+02 -.512E+01 0.779E-03 0.568E-03 0.205E-03
-.188E+03 0.147E+03 -.917E+02 0.201E+03 -.166E+03 0.116E+03 -.134E+02 0.192E+02 -.239E+02 0.102E-02 0.559E-03 0.696E-03
0.116E+03 -.309E+02 -.158E+03 -.114E+03 0.231E+02 0.189E+03 -.132E+01 0.772E+01 -.308E+02 0.128E-02 0.750E-04 0.540E-03
-----------------------------------------------------------------------------------------------
0.351E+02 -.310E+02 0.526E+02 0.284E-13 -.107E-13 -.284E-13 -.351E+02 0.310E+02 -.526E+02 0.714E-02 0.940E-03 0.350E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.98856 9.33545 10.17342 -0.051753 0.067792 0.069180
7.45009 11.74882 9.03795 0.275774 0.106339 0.215123
7.29216 12.87865 9.73951 -0.230826 -0.016681 -0.224934
4.58811 7.48681 11.53629 0.093204 -0.032043 0.029178
8.32161 10.59800 9.47548 -0.151654 0.185361 0.024816
4.21551 11.48268 10.28457 0.089871 -0.007395 -0.083401
6.92165 11.62185 8.09087 -0.100640 -0.010859 -0.087219
6.59856 13.65367 9.39291 0.166456 -0.011135 0.066907
7.78851 13.04842 10.69691 0.087684 -0.012303 0.005377
4.74522 6.48324 11.95193 -0.027723 -0.037197 0.036295
4.20303 8.15602 12.32083 -0.039853 -0.011492 0.012311
3.84900 7.42177 10.72236 -0.067470 -0.016975 -0.009880
24.64529 9.98795 9.68827 -0.000156 0.000893 0.001540
8.71653 10.08010 8.58774 0.105234 -0.077507 0.016491
9.16844 10.96189 10.08110 -0.051867 -0.045733 -0.010613
3.15751 11.18655 10.24867 -0.085715 0.022276 0.014077
4.31522 12.39819 10.89016 0.003586 -0.061703 -0.010163
4.55651 11.70720 9.25661 -0.051695 -0.050978 0.129941
5.85425 7.94847 11.05726 -0.010186 0.014817 -0.049982
7.61464 9.64337 10.29255 0.010713 0.019759 -0.074499
4.97612 10.44187 10.89559 0.037016 -0.025235 -0.070544
-----------------------------------------------------------------------------------
total drift: -0.002284 -0.014783 -0.051777
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1032966067 eV
energy without entropy= -112.1090945121 energy(sigma->0) = -112.10522924
d Force = 0.4465552E-02[ 0.898E-04, 0.884E-02] d Energy = 0.4500484E-02-0.349E-04
d Force = 0.3462335E+01[ 0.352E+01, 0.340E+01] d Ewald = 0.3462235E+01 0.100E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 119( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1683083E-02 (-0.1011084E+00)
number of electron 53.9999991 magnetization 2.0000001
augmentation part 2.4463758 magnetization 0.0451922
free energy = -0.112104969937E+03 energy without entropy= -0.112110767842E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 119( 2) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2374403E-02 (-0.2329481E-02)
number of electron 53.9999991 magnetization 2.0000001
augmentation part 2.4475365 magnetization 0.0451576
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8923
0.8923
free energy = -0.112107344340E+03 energy without entropy= -0.112113142245E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 119( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3195200E-03 (-0.6777427E-04)
number of electron 53.9999991 magnetization 2.0000001
augmentation part 2.4472836 magnetization 0.0451414
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2905
0.9215 1.6594
free energy = -0.112107663860E+03 energy without entropy= -0.112113461765E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 119( 4) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) : 0.1668021E-03 (-0.6011161E-04)
number of electron 53.9999991 magnetization 2.0000001
augmentation part 2.4471743 magnetization 0.0450861
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2411
2.1568 0.9018 0.6647
free energy = -0.112107497058E+03 energy without entropy= -0.112113294963E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 119( 5) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.3236344E-03 (-0.1058476E-04)
number of electron 53.9999991 magnetization 2.0000001
augmentation part 2.4471881 magnetization 0.0450888
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1598
2.2846 0.8355 0.8355 0.6836
free energy = -0.112107820692E+03 energy without entropy= -0.112113618597E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 119( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.2822813E-04 (-0.6212232E-05)
number of electron 53.9999991 magnetization 2.0000001
augmentation part 2.4472021 magnetization 0.0450928
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1558
2.3899 1.0014 1.0014 0.7136 0.6728
free energy = -0.112107792464E+03 energy without entropy= -0.112113590369E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 119( 7) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4150214E-04 (-0.7502780E-06)
number of electron 53.9999991 magnetization 2.0000001
augmentation part 2.4472223 magnetization 0.0450883
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1696
2.3730 1.1499 1.1499 0.8572 0.8572 0.6300
free energy = -0.112107833966E+03 energy without entropy= -0.112113631871E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 119( 8) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1251675E-04 (-0.1835729E-06)
number of electron 53.9999991 magnetization 2.0000001
augmentation part 2.4472373 magnetization 0.0450866
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1954
2.4742 1.5413 1.1728 0.9269 0.9269 0.6981 0.6278
free energy = -0.112107846483E+03 energy without entropy= -0.112113644388E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 119( 9) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1601678E-04 (-0.7573188E-07)
number of electron 53.9999991 magnetization 2.0000001
augmentation part 2.4472427 magnetization 0.0450853
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1975
2.5316 1.4819 1.4819 0.9088 0.9088 0.9688 0.6732 0.6252
free energy = -0.112107862500E+03 energy without entropy= -0.112113660405E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 119( 10) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1011092E-04 (-0.5040689E-07)
number of electron 53.9999991 magnetization 2.0000001
augmentation part 2.4472375 magnetization 0.0450838
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2239
2.5372 1.7194 1.7194 0.9236 0.9236 1.0880 0.8083 0.6749 0.6210
free energy = -0.112107872610E+03 energy without entropy= -0.112113670516E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 119( 11) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.9986825E-05 (-0.2310537E-07)
number of electron 53.9999991 magnetization 2.0000001
augmentation part 2.4472375 magnetization 0.0450838
free energy = -0.112107882597E+03 energy without entropy= -0.112113680503E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9780 2 -59.0055 3 -58.8617 4 -59.4873 5 -59.9253
6 -59.6823 7 -42.2326 8 -42.2026 9 -42.2112 10 -41.7933
11 -41.7026 12 -41.8252 13 -19.4480 14 -41.9840 15 -42.0143
16 -41.9042 17 -41.9172 18 -41.9600 19 -80.3595 20 -80.4886
21 -80.5188
E-fermi : -4.2554 XC(G=0): -0.2547 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5746 1.00000
2 -25.0244 1.00000
3 -24.8700 1.00000
4 -19.5342 1.00000
5 -17.1509 1.00000
6 -16.8074 1.00000
7 -16.5119 1.00000
8 -14.2286 1.00000
9 -12.9029 1.00000
10 -12.0450 1.00000
11 -11.9107 1.00000
12 -11.5004 1.00000
13 -11.0623 1.00000
14 -10.9477 1.00000
15 -10.8390 1.00000
16 -10.5120 1.00000
17 -10.3177 1.00000
18 -9.8745 1.00000
19 -9.3353 1.00000
20 -8.2849 1.00000
21 -7.6314 1.00000
22 -7.5366 1.00000
23 -7.4160 1.00000
24 -7.2794 1.00000
25 -6.8067 1.00000
26 -6.7622 1.00000
27 -6.4552 1.00000
28 -4.4238 1.00000
29 -1.5518 -0.00000
30 -0.5419 -0.00000
31 -0.2780 -0.00000
32 -0.1341 -0.00000
33 -0.0736 -0.00000
34 0.0450 -0.00000
35 0.1798 -0.00000
36 0.2380 -0.00000
37 0.2679 -0.00000
38 0.3096 -0.00000
39 0.3378 -0.00000
40 0.3661 -0.00000
41 0.3831 -0.00000
42 0.4111 -0.00000
43 0.4130 -0.00000
44 0.4837 -0.00000
45 0.5034 -0.00000
46 0.5260 -0.00000
47 0.5601 -0.00000
48 0.5869 -0.00000
49 0.6220 -0.00000
50 0.6666 -0.00000
51 0.6804 -0.00000
52 0.6942 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4584 1.00000
2 -24.9017 1.00000
3 -24.7663 1.00000
4 -19.5201 1.00000
5 -17.1169 1.00000
6 -16.7796 1.00000
7 -16.4864 1.00000
8 -14.1840 1.00000
9 -12.8159 1.00000
10 -12.0036 1.00000
11 -11.8720 1.00000
12 -11.4380 1.00000
13 -10.9933 1.00000
14 -10.9006 1.00000
15 -10.8078 1.00000
16 -10.4839 1.00000
17 -10.2952 1.00000
18 -9.8514 1.00000
19 -9.2646 1.00000
20 -8.0042 1.00000
21 -7.5538 1.00000
22 -7.2708 1.00000
23 -7.1971 1.00000
24 -6.7655 1.00000
25 -6.6524 1.00000
26 -6.3940 1.00000
27 -2.8053 -0.00000
28 -1.4328 -0.00000
29 -0.4826 -0.00000
30 -0.2192 -0.00000
31 -0.0824 -0.00000
32 0.0238 -0.00000
33 0.1116 -0.00000
34 0.2082 -0.00000
35 0.2998 -0.00000
36 0.3230 -0.00000
37 0.3909 -0.00000
38 0.4099 -0.00000
39 0.4460 -0.00000
40 0.4728 -0.00000
41 0.5072 -0.00000
42 0.5272 -0.00000
43 0.5275 -0.00000
44 0.5750 -0.00000
45 0.5933 -0.00000
46 0.6355 -0.00000
47 0.6511 -0.00000
48 0.6824 -0.00000
49 0.7258 -0.00000
50 0.7469 -0.00000
51 0.7532 -0.00000
52 0.7987 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.681 27.466 0.001 -0.003 0.001 0.001 -0.005 0.002
27.466 38.335 0.001 -0.004 0.001 0.002 -0.007 0.003
0.001 0.001 4.364 0.000 0.000 8.142 0.000 0.000
-0.003 -0.004 0.000 4.369 0.002 0.000 8.150 0.003
0.001 0.001 0.000 0.002 4.364 0.000 0.003 8.142
0.001 0.002 8.142 0.000 0.000 15.200 0.000 0.000
-0.005 -0.007 0.000 8.150 0.003 0.000 15.215 0.005
0.002 0.003 0.000 0.003 8.142 0.000 0.005 15.199
pseudopotential strength for first ion, spin component: 2
19.612 27.371 0.003 0.020 0.008 0.006 0.038 0.014
27.371 38.203 0.004 0.028 0.011 0.008 0.052 0.020
0.003 0.004 4.340 -0.001 -0.001 8.098 -0.002 -0.002
0.020 0.028 -0.001 4.330 -0.003 -0.002 8.079 -0.006
0.008 0.011 -0.001 -0.003 4.341 -0.002 -0.006 8.098
0.006 0.008 8.098 -0.002 -0.002 15.118 -0.004 -0.003
0.038 0.052 -0.002 8.079 -0.006 -0.004 15.083 -0.011
0.014 0.020 -0.002 -0.006 8.098 -0.003 -0.011 15.119
total augmentation occupancy for first ion, spin component: 1
10.088 -5.256 0.004 2.906 0.790 0.012 -1.049 -0.281
-5.256 3.064 -0.005 -1.953 -0.546 -0.010 0.621 0.169
0.004 -0.005 5.153 -0.479 -0.340 -1.660 0.182 0.147
2.906 -1.953 -0.479 3.094 -0.708 0.181 -0.815 0.282
0.790 -0.546 -0.340 -0.708 5.478 0.146 0.283 -1.783
0.012 -0.010 -1.660 0.181 0.146 0.559 -0.067 -0.057
-1.049 0.621 0.182 -0.815 0.283 -0.067 0.253 -0.103
-0.281 0.169 0.147 0.282 -1.783 -0.057 -0.103 0.606
total augmentation occupancy for first ion, spin component: 2
0.592 -0.396 0.010 0.034 0.009 -0.000 0.022 0.007
-0.396 0.362 -0.031 -0.301 -0.087 0.003 0.015 0.004
0.010 -0.031 0.111 0.041 0.012 -0.044 -0.000 0.001
0.034 -0.301 0.041 0.630 0.151 0.001 -0.063 -0.005
0.009 -0.087 0.012 0.151 0.158 0.001 -0.004 -0.051
-0.000 0.003 -0.044 0.001 0.001 0.017 -0.001 -0.001
0.022 0.015 -0.000 -0.063 -0.004 -0.001 0.009 -0.003
0.007 0.004 0.001 -0.005 -0.051 -0.001 -0.003 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1080.71728 2607.08886 712.84796 178.24891 -672.90357 -520.97491
Hartree 1659.08213 3087.57304 1565.04479 196.32279 -543.85325 -439.33246
E(xc) -214.75193 -214.35057 -215.09188 -0.28100 -0.18988 0.09305
Local -3301.16840 -6255.49433 -2854.53960 -376.54208 1205.34842 958.23524
n-local -87.64424 -89.47037 -94.36910 1.15111 -4.49786 -3.03543
augment 13.73062 14.32239 15.25021 -0.23924 1.34323 0.62354
Kinetic 846.31830 846.57283 866.47635 1.81239 14.35237 4.07866
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7720932 -2.8139977 -3.4371109 0.4728909 -0.4005335 -0.3122871
in kB -0.3701154 -0.3757103 -0.4589051 0.0631379 -0.0534771 -0.0416949
external PRESSURE = -0.4015769 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.358E+02 0.618E+02 0.129E+03 -.368E+02 -.623E+02 -.129E+03 0.103E+01 0.599E+00 0.676E+00 0.184E-04 0.557E-03 0.839E-03
-.398E+02 -.711E+02 0.146E+03 0.399E+02 0.709E+02 -.146E+03 0.381E-01 0.254E+00 0.221E+00 0.175E-03 0.307E-03 0.518E-03
-.321E+02 -.209E+03 -.293E+02 0.322E+02 0.210E+03 0.297E+02 -.218E+00 -.509E+00 -.393E+00 0.130E-03 0.600E-04 0.344E-03
0.154E+03 0.141E+03 -.838E+02 -.160E+03 -.143E+03 0.865E+02 0.582E+01 0.221E+01 -.271E+01 0.486E-03 0.521E-03 0.391E-03
-.203E+03 -.195E+02 0.829E+02 0.207E+03 0.233E+02 -.862E+02 -.434E+01 -.361E+01 0.320E+01 0.244E-03 0.691E-03 0.369E-03
0.172E+03 -.144E+03 0.434E+02 -.175E+03 0.149E+03 -.462E+02 0.375E+01 -.511E+01 0.271E+01 0.645E-03 0.336E-05 0.721E-03
0.212E+02 -.816E+01 0.816E+02 -.239E+02 0.755E+01 -.864E+02 0.271E+01 0.623E+00 0.491E+01 0.831E-04 0.123E-03 0.161E-03
0.286E+02 -.708E+02 0.202E+02 -.321E+02 0.748E+02 -.219E+02 0.355E+01 -.401E+01 0.182E+01 0.737E-04 0.117E-04 0.631E-04
-.358E+02 -.425E+02 -.566E+02 0.384E+02 0.434E+02 0.615E+02 -.255E+01 -.880E+00 -.498E+01 -.413E-05 -.336E-04 0.616E-04
0.837E+01 0.769E+02 -.349E+02 -.758E+01 -.821E+02 0.371E+02 -.805E+00 0.520E+01 -.216E+01 0.699E-04 0.387E-04 0.107E-03
0.453E+02 -.118E+02 -.648E+02 -.473E+02 0.152E+02 0.687E+02 0.197E+01 -.343E+01 -.400E+01 0.923E-04 0.160E-03 0.115E-03
0.661E+02 0.302E+02 0.379E+02 -.698E+02 -.306E+02 -.419E+02 0.375E+01 0.356E+00 0.409E+01 0.416E-04 0.771E-04 0.962E-04
0.425E+01 0.132E-01 0.278E+00 -.425E+01 -.135E-01 -.278E+00 0.124E-02 0.496E-03 -.219E-03 -.197E-04 0.595E-05 0.455E-05
-.538E+02 0.313E+02 0.681E+02 0.560E+02 -.340E+02 -.726E+02 -.208E+01 0.267E+01 0.452E+01 0.273E-04 0.140E-03 0.157E-03
-.847E+02 -.222E+02 -.302E+02 0.891E+02 0.241E+02 0.333E+02 -.438E+01 -.182E+01 -.314E+01 -.277E-04 0.597E-04 0.125E-03
0.869E+02 -.229E+01 0.735E+01 -.923E+02 0.840E+00 -.751E+01 0.541E+01 0.148E+01 0.181E+00 0.103E-03 0.604E-04 0.135E-03
0.222E+02 -.729E+02 -.359E+02 -.216E+02 0.775E+02 0.389E+02 -.509E+00 -.466E+01 -.307E+01 0.127E-03 -.951E-05 0.113E-03
0.174E+02 -.325E+02 0.679E+02 -.158E+02 0.337E+02 -.730E+02 -.168E+01 -.117E+01 0.516E+01 0.114E-03 0.765E-04 0.139E-03
-.108E+03 0.218E+03 -.484E+02 0.140E+03 -.234E+03 0.535E+02 -.321E+02 0.157E+02 -.510E+01 0.666E-03 0.976E-03 0.844E-03
-.186E+03 0.148E+03 -.897E+02 0.200E+03 -.167E+03 0.113E+03 -.133E+02 0.195E+02 -.235E+02 0.357E-03 0.933E-03 0.121E-02
0.116E+03 -.306E+02 -.158E+03 -.115E+03 0.228E+02 0.189E+03 -.121E+01 0.782E+01 -.308E+02 0.839E-03 0.640E-03 0.117E-02
-----------------------------------------------------------------------------------------------
0.351E+02 -.312E+02 0.523E+02 0.853E-13 0.639E-13 0.568E-13 -.352E+02 0.312E+02 -.524E+02 0.424E-02 0.540E-02 0.769E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.98356 9.33533 10.17476 0.017329 0.019273 0.012816
7.45368 11.75233 9.03925 0.171425 -0.019562 -0.028176
7.29465 12.88111 9.73680 -0.142869 0.108543 -0.028179
4.59045 7.48584 11.53720 0.032439 -0.018961 0.017514
8.32021 10.59956 9.47571 -0.153417 0.121975 -0.018339
4.21360 11.47960 10.28601 -0.010672 0.030198 -0.066983
6.92375 11.62402 8.08786 -0.028926 0.009392 0.033605
6.60856 13.66022 9.38722 0.137643 -0.004390 0.060896
7.79228 13.05105 10.69759 0.032101 -0.023603 -0.090358
4.74490 6.48155 11.95367 -0.021350 -0.017595 0.025435
4.20294 8.15649 12.32132 -0.020472 -0.039574 -0.014746
3.85151 7.42225 10.72050 -0.034277 -0.021735 0.034555
24.64530 9.98803 9.68825 0.000287 0.000988 0.001686
8.71886 10.08134 8.58876 0.098585 -0.043164 0.024174
9.16247 10.95711 10.08670 0.020243 -0.004094 0.021945
3.15233 11.18761 10.25084 -0.025299 0.028160 0.016452
4.31460 12.39613 10.89054 0.009480 -0.071253 -0.011592
4.55364 11.70272 9.25905 -0.039134 -0.039867 0.084912
5.85679 7.94776 11.05888 -0.021362 0.013853 -0.033429
7.61110 9.64242 10.28479 -0.054418 -0.009123 -0.032973
4.97128 10.43850 10.89527 0.032664 -0.019462 -0.009215
-----------------------------------------------------------------------------------
total drift: -0.011582 -0.016541 -0.054526
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1078825973 eV
energy without entropy= -112.1136805026 energy(sigma->0) = -112.10981523
d Force = 0.4562413E-02[ 0.283E-02, 0.630E-02] d Energy = 0.4585991E-02-0.236E-04
d Force = 0.2565204E+00[ 0.274E+00, 0.239E+00] d Ewald = 0.2564930E+00 0.274E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.004586 1 .order -0.004562 -0.006299 -0.002826
(g-gl).g = 0.220E-01 g.g = 0.229E-01 gl.gl = 0.243E-01
g(Force) = 0.229E-01 g(Stress)= 0.000E+00 ortho = 0.181E-03
gamma = 0.90648
trial = 0.27349
opt step = 0.49598 (harmonic = 0.49598) maximal distance =0.01813775
next E = -112.109008 (d E = -0.00571)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 120( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.8994064E-03 (-0.6694711E-01)
number of electron 53.9999981 magnetization 2.0000001
augmentation part 2.4473766 magnetization 0.0449755
free energy = -0.112106973204E+03 energy without entropy= -0.112112771109E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 120( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1672309E-02 (-0.1540366E-02)
number of electron 53.9999981 magnetization 2.0000001
augmentation part 2.4483072 magnetization 0.0449519
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8914
0.8914
free energy = -0.112108645513E+03 energy without entropy= -0.112114443418E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 120( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2414336E-03 (-0.4436362E-04)
number of electron 53.9999981 magnetization 2.0000001
augmentation part 2.4481150 magnetization 0.0449396
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2832
0.9213 1.6450
free energy = -0.112108886946E+03 energy without entropy= -0.112114684852E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 120( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1460842E-03 (-0.3997679E-04)
number of electron 53.9999981 magnetization 2.0000001
augmentation part 2.4480229 magnetization 0.0448938
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2412
2.1570 0.9038 0.6628
free energy = -0.112108740862E+03 energy without entropy= -0.112114538768E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 120( 5) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2477510E-03 (-0.6987662E-05)
number of electron 53.9999981 magnetization 2.0000001
augmentation part 2.4480344 magnetization 0.0448958
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1554
2.2821 0.8284 0.8284 0.6828
free energy = -0.112108988613E+03 energy without entropy= -0.112114786519E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 120( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.2050858E-04 (-0.4222286E-05)
number of electron 53.9999981 magnetization 2.0000001
augmentation part 2.4480497 magnetization 0.0448995
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1547
2.3890 0.9996 0.9996 0.7118 0.6733
free energy = -0.112108968105E+03 energy without entropy= -0.112114766010E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 120( 7) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3139304E-04 (-0.5129410E-06)
number of electron 53.9999981 magnetization 2.0000001
augmentation part 2.4480654 magnetization 0.0448959
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1694
2.3729 1.1498 1.1498 0.8567 0.8567 0.6303
free energy = -0.112108999498E+03 energy without entropy= -0.112114797403E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 120( 8) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1172895E-04 (-0.1367063E-06)
number of electron 53.9999981 magnetization 2.0000001
augmentation part 2.4480770 magnetization 0.0448944
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1940
2.4741 1.5612 1.1608 0.9239 0.9239 0.6836 0.6303
free energy = -0.112109011227E+03 energy without entropy= -0.112114809132E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 120( 9) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1244861E-04 (-0.5315042E-07)
number of electron 53.9999981 magnetization 2.0000001
augmentation part 2.4480815 magnetization 0.0448932
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1972
2.5304 1.4989 1.4502 0.9123 0.9123 0.9731 0.6770 0.6233
free energy = -0.112109023675E+03 energy without entropy= -0.112114821581E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 120( 10) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.8536829E-05 (-0.3789744E-07)
number of electron 53.9999981 magnetization 2.0000001
augmentation part 2.4480815 magnetization 0.0448932
free energy = -0.112109032212E+03 energy without entropy= -0.112114830118E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9781 2 -59.0072 3 -58.8634 4 -59.4902 5 -59.9223
6 -59.6874 7 -42.1976 8 -42.2122 9 -42.1862 10 -41.7911
11 -41.6930 12 -41.8110 13 -18.4175 14 -41.9756 15 -42.0286
16 -41.8919 17 -41.9155 18 -41.9711 19 -80.3598 20 -80.4876
21 -80.5372
E-fermi : -4.2475 XC(G=0): -0.2548 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5880 1.00000
2 -25.0424 1.00000
3 -24.8777 1.00000
4 -19.5432 1.00000
5 -17.1560 1.00000
6 -16.8136 1.00000
7 -16.5070 1.00000
8 -14.2219 1.00000
9 -12.9078 1.00000
10 -12.0574 1.00000
11 -11.9163 1.00000
12 -11.5006 1.00000
13 -11.0639 1.00000
14 -10.9568 1.00000
15 -10.8423 1.00000
16 -10.5120 1.00000
17 -10.3190 1.00000
18 -9.8891 1.00000
19 -9.3168 1.00000
20 -8.2800 1.00000
21 -7.6332 1.00000
22 -7.5365 1.00000
23 -7.4203 1.00000
24 -7.2821 1.00000
25 -6.8187 1.00000
26 -6.7599 1.00000
27 -6.4590 1.00000
28 -4.4158 1.00000
29 -1.5399 -0.00000
30 -0.5427 -0.00000
31 -0.2773 -0.00000
32 -0.1340 -0.00000
33 -0.0738 -0.00000
34 0.0447 -0.00000
35 0.1803 -0.00000
36 0.2391 -0.00000
37 0.2677 -0.00000
38 0.3101 -0.00000
39 0.3381 -0.00000
40 0.3663 -0.00000
41 0.3833 -0.00000
42 0.4110 -0.00000
43 0.4119 -0.00000
44 0.4852 -0.00000
45 0.5033 -0.00000
46 0.5260 -0.00000
47 0.5594 -0.00000
48 0.5866 -0.00000
49 0.6216 -0.00000
50 0.6672 -0.00000
51 0.6810 -0.00000
52 0.6942 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4718 1.00000
2 -24.9197 1.00000
3 -24.7747 1.00000
4 -19.5292 1.00000
5 -17.1218 1.00000
6 -16.7857 1.00000
7 -16.4815 1.00000
8 -14.1769 1.00000
9 -12.8210 1.00000
10 -12.0154 1.00000
11 -11.8785 1.00000
12 -11.4386 1.00000
13 -10.9954 1.00000
14 -10.9077 1.00000
15 -10.8116 1.00000
16 -10.4841 1.00000
17 -10.2964 1.00000
18 -9.8665 1.00000
19 -9.2445 1.00000
20 -8.0016 1.00000
21 -7.5562 1.00000
22 -7.2772 1.00000
23 -7.1980 1.00000
24 -6.7776 1.00000
25 -6.6516 1.00000
26 -6.3970 1.00000
27 -2.7950 -0.00000
28 -1.4224 -0.00000
29 -0.4839 -0.00000
30 -0.2196 -0.00000
31 -0.0819 -0.00000
32 0.0230 -0.00000
33 0.1113 -0.00000
34 0.2080 -0.00000
35 0.2993 -0.00000
36 0.3226 -0.00000
37 0.3895 -0.00000
38 0.4106 -0.00000
39 0.4471 -0.00000
40 0.4720 -0.00000
41 0.5073 -0.00000
42 0.5259 -0.00000
43 0.5274 -0.00000
44 0.5754 -0.00000
45 0.5926 -0.00000
46 0.6348 -0.00000
47 0.6493 -0.00000
48 0.6827 -0.00000
49 0.7253 -0.00000
50 0.7446 -0.00000
51 0.7527 -0.00000
52 0.8000 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.681 27.466 0.001 -0.003 0.001 0.002 -0.005 0.002
27.466 38.335 0.001 -0.004 0.001 0.002 -0.006 0.003
0.001 0.001 4.364 0.000 0.000 8.142 0.000 0.000
-0.003 -0.004 0.000 4.369 0.002 0.000 8.150 0.003
0.001 0.001 0.000 0.002 4.364 0.000 0.003 8.142
0.002 0.002 8.142 0.000 0.000 15.201 0.000 0.000
-0.005 -0.006 0.000 8.150 0.003 0.000 15.215 0.005
0.002 0.003 0.000 0.003 8.142 0.000 0.005 15.200
pseudopotential strength for first ion, spin component: 2
19.612 27.371 0.003 0.020 0.008 0.006 0.038 0.014
27.371 38.204 0.004 0.028 0.011 0.008 0.053 0.020
0.003 0.004 4.340 -0.001 -0.001 8.098 -0.002 -0.002
0.020 0.028 -0.001 4.330 -0.003 -0.002 8.079 -0.006
0.008 0.011 -0.001 -0.003 4.341 -0.002 -0.006 8.098
0.006 0.008 8.098 -0.002 -0.002 15.118 -0.004 -0.004
0.038 0.053 -0.002 8.079 -0.006 -0.004 15.083 -0.011
0.014 0.020 -0.002 -0.006 8.098 -0.004 -0.011 15.119
total augmentation occupancy for first ion, spin component: 1
10.110 -5.270 0.019 2.905 0.775 0.006 -1.049 -0.274
-5.270 3.072 -0.015 -1.953 -0.538 -0.007 0.620 0.166
0.019 -0.015 5.165 -0.475 -0.363 -1.664 0.180 0.155
2.905 -1.953 -0.475 3.100 -0.722 0.180 -0.817 0.287
0.775 -0.538 -0.363 -0.722 5.483 0.155 0.288 -1.785
0.006 -0.007 -1.664 0.180 0.155 0.561 -0.066 -0.060
-1.049 0.620 0.180 -0.817 0.288 -0.066 0.254 -0.105
-0.274 0.166 0.155 0.287 -1.785 -0.060 -0.105 0.607
total augmentation occupancy for first ion, spin component: 2
0.593 -0.397 0.010 0.035 0.008 -0.000 0.022 0.007
-0.397 0.363 -0.032 -0.300 -0.087 0.003 0.015 0.004
0.010 -0.032 0.111 0.041 0.012 -0.044 -0.000 0.001
0.035 -0.300 0.041 0.629 0.152 0.001 -0.063 -0.005
0.008 -0.087 0.012 0.152 0.159 0.002 -0.004 -0.051
-0.000 0.003 -0.044 0.001 0.002 0.017 -0.001 -0.001
0.022 0.015 -0.000 -0.063 -0.004 -0.001 0.009 -0.003
0.007 0.004 0.001 -0.005 -0.051 -0.001 -0.003 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1079.07844 2610.03654 711.30498 177.51212 -673.82960 -522.21921
Hartree 1658.10789 3088.71826 1564.45127 196.46142 -544.27063 -439.97474
E(xc) -214.76339 -214.35372 -215.10191 -0.28135 -0.19233 0.09351
Local -3298.63255 -6259.24135 -2852.66749 -376.09259 1206.62842 959.99941
n-local -87.64530 -89.42843 -94.38553 1.11102 -4.48574 -3.04250
augment 13.73187 14.31331 15.26924 -0.23498 1.34343 0.62657
Kinetic 846.38959 846.39961 866.71619 1.95148 14.40296 4.10892
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7893004 -2.6116252 -3.4691046 0.4271074 -0.4034951 -0.4080356
in kB -0.3724128 -0.3486906 -0.4631767 0.0570251 -0.0538726 -0.0544788
external PRESSURE = -0.3947600 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.358E+02 0.616E+02 0.128E+03 -.368E+02 -.622E+02 -.129E+03 0.113E+01 0.567E+00 0.662E+00 0.199E-03 0.577E-03 0.958E-03
-.398E+02 -.711E+02 0.146E+03 0.399E+02 0.707E+02 -.146E+03 -.155E-01 0.212E+00 0.143E+00 0.145E-05 0.485E-03 0.594E-03
-.318E+02 -.209E+03 -.296E+02 0.319E+02 0.210E+03 0.301E+02 -.158E+00 -.477E+00 -.339E+00 0.296E-04 0.214E-03 0.401E-03
0.154E+03 0.141E+03 -.839E+02 -.160E+03 -.143E+03 0.866E+02 0.579E+01 0.222E+01 -.271E+01 0.522E-03 0.579E-03 0.469E-03
-.203E+03 -.199E+02 0.828E+02 0.207E+03 0.236E+02 -.860E+02 -.436E+01 -.365E+01 0.317E+01 0.167E-03 0.562E-03 0.705E-03
0.172E+03 -.144E+03 0.433E+02 -.176E+03 0.150E+03 -.461E+02 0.372E+01 -.513E+01 0.273E+01 0.560E-03 0.299E-03 0.669E-03
0.211E+02 -.817E+01 0.814E+02 -.237E+02 0.757E+01 -.861E+02 0.268E+01 0.620E+00 0.486E+01 0.630E-04 0.158E-03 0.172E-03
0.284E+02 -.709E+02 0.203E+02 -.318E+02 0.750E+02 -.221E+02 0.352E+01 -.404E+01 0.183E+01 0.722E-04 0.379E-04 0.674E-04
-.358E+02 -.424E+02 -.565E+02 0.383E+02 0.433E+02 0.613E+02 -.253E+01 -.870E+00 -.494E+01 -.203E-04 -.234E-04 0.935E-04
0.845E+01 0.768E+02 -.349E+02 -.768E+01 -.820E+02 0.371E+02 -.790E+00 0.520E+01 -.216E+01 0.606E-04 0.136E-03 0.888E-04
0.454E+02 -.118E+02 -.647E+02 -.473E+02 0.152E+02 0.686E+02 0.198E+01 -.343E+01 -.398E+01 0.139E-03 0.116E-03 0.659E-04
0.660E+02 0.302E+02 0.379E+02 -.697E+02 -.306E+02 -.419E+02 0.373E+01 0.347E+00 0.408E+01 0.120E-03 0.939E-04 0.195E-03
0.425E+01 0.131E-01 0.278E+00 -.425E+01 -.134E-01 -.278E+00 0.123E-02 0.502E-03 -.213E-03 -.201E-04 0.650E-05 0.468E-05
-.540E+02 0.313E+02 0.680E+02 0.562E+02 -.340E+02 -.725E+02 -.208E+01 0.267E+01 0.451E+01 0.532E-04 0.103E-03 0.136E-03
-.847E+02 -.221E+02 -.306E+02 0.892E+02 0.239E+02 0.338E+02 -.439E+01 -.180E+01 -.319E+01 0.265E-05 0.605E-04 0.219E-03
0.868E+02 -.249E+01 0.728E+01 -.922E+02 0.107E+01 -.744E+01 0.539E+01 0.145E+01 0.178E+00 0.104E-03 0.102E-03 0.146E-03
0.221E+02 -.729E+02 -.358E+02 -.215E+02 0.775E+02 0.389E+02 -.512E+00 -.466E+01 -.306E+01 0.122E-03 -.240E-05 0.111E-03
0.174E+02 -.325E+02 0.680E+02 -.157E+02 0.337E+02 -.731E+02 -.169E+01 -.117E+01 0.518E+01 0.103E-03 0.106E-03 0.178E-03
-.108E+03 0.218E+03 -.489E+02 0.141E+03 -.234E+03 0.540E+02 -.322E+02 0.157E+02 -.508E+01 0.251E-03 0.972E-03 0.112E-02
-.186E+03 0.148E+03 -.881E+02 0.199E+03 -.168E+03 0.111E+03 -.132E+02 0.197E+02 -.233E+02 0.403E-03 0.819E-03 0.182E-02
0.116E+03 -.304E+02 -.158E+03 -.115E+03 0.225E+02 0.189E+03 -.112E+01 0.789E+01 -.308E+02 0.985E-03 0.866E-03 0.121E-02
-----------------------------------------------------------------------------------------------
0.352E+02 -.314E+02 0.521E+02 0.114E-12 -.711E-13 0.568E-13 -.352E+02 0.313E+02 -.522E+02 0.392E-02 0.627E-02 0.943E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.97949 9.33523 10.17585 0.084667 -0.022217 -0.035657
7.45661 11.75519 9.04031 0.091138 -0.123318 -0.223540
7.29668 12.88311 9.73459 -0.073611 0.211884 0.127561
4.59236 7.48504 11.53795 -0.018068 -0.007037 0.008300
8.31908 10.60083 9.47590 -0.155478 0.070913 -0.054521
4.21205 11.47710 10.28717 -0.092244 0.062090 -0.053543
6.92546 11.62579 8.08542 0.027336 0.025691 0.129454
6.61670 13.66555 9.38259 0.114987 0.000124 0.056673
7.79535 13.05318 10.69815 -0.012778 -0.032374 -0.166464
4.74464 6.48018 11.95510 -0.016724 -0.001477 0.016616
4.20288 8.15686 12.32172 -0.005282 -0.062262 -0.036416
3.85356 7.42264 10.71899 -0.008228 -0.025677 0.070531
24.64531 9.98810 9.68823 0.000052 0.001133 0.001938
8.72076 10.08235 8.58959 0.092656 -0.015061 0.030732
9.15762 10.95322 10.09126 0.077528 0.029209 0.049105
3.14812 11.18848 10.25260 0.022960 0.032735 0.018506
4.31411 12.39446 10.89085 0.013637 -0.079163 -0.012642
4.55131 11.69908 9.26104 -0.029539 -0.030787 0.048086
5.85886 7.94718 11.06020 -0.031138 0.013339 -0.019717
7.60821 9.64165 10.27847 -0.109415 -0.032873 0.004428
4.96735 10.43575 10.89501 0.027544 -0.014872 0.040570
-----------------------------------------------------------------------------------
total drift: -0.006623 -0.019409 -0.059462
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1090322122 eV
energy without entropy= -112.1148301175 energy(sigma->0) = -112.11096485
d Force = 0.1136337E-02[-0.262E-04, 0.230E-02] d Energy = 0.1149615E-02-0.133E-04
d Force = 0.2342326E+00[ 0.246E+00, 0.223E+00] d Ewald = 0.2342183E+00 0.143E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 121( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.4028662E-03 (-0.8034319E-01)
number of electron 53.9999971 magnetization 2.0000001
augmentation part 2.4483498 magnetization 0.0448012
free energy = -0.112109426542E+03 energy without entropy= -0.112115224447E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 121( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2004163E-02 (-0.1815312E-02)
number of electron 53.9999971 magnetization 2.0000001
augmentation part 2.4486498 magnetization 0.0447793
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9212
0.9212
free energy = -0.112111430704E+03 energy without entropy= -0.112117228609E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 121( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3087832E-03 (-0.4328638E-04)
number of electron 53.9999971 magnetization 2.0000001
augmentation part 2.4485728 magnetization 0.0447707
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2775
0.9432 1.6119
free energy = -0.112111739487E+03 energy without entropy= -0.112117537393E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 121( 4) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.1934195E-03 (-0.2905726E-04)
number of electron 53.9999971 magnetization 2.0000001
augmentation part 2.4484744 magnetization 0.0447171
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2780
2.1567 1.0019 0.6753
free energy = -0.112111546068E+03 energy without entropy= -0.112117343973E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 121( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3268950E-03 (-0.6586670E-05)
number of electron 53.9999971 magnetization 2.0000001
augmentation part 2.4485244 magnetization 0.0447178
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2128
2.2797 0.9624 0.9624 0.6468
free energy = -0.112111872963E+03 energy without entropy= -0.112117670868E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 121( 6) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1259515E-04 (-0.2008299E-05)
number of electron 53.9999971 magnetization 2.0000001
augmentation part 2.4485493 magnetization 0.0447185
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2172
2.3840 1.1735 1.1735 0.6956 0.6592
free energy = -0.112111885558E+03 energy without entropy= -0.112117683463E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 121( 7) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.7905391E-05 (-0.3671488E-06)
number of electron 53.9999971 magnetization 2.0000001
augmentation part 2.4485493 magnetization 0.0447185
free energy = -0.112111893463E+03 energy without entropy= -0.112117691369E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9702 2 -59.0160 3 -58.8700 4 -59.4878 5 -59.9277
6 -59.6857 7 -42.2043 8 -42.2577 9 -42.1983 10 -41.7863
11 -41.6890 12 -41.8006 13 -17.4999 14 -41.9621 15 -42.0154
16 -41.8956 17 -41.9251 18 -41.9962 19 -80.3561 20 -80.4929
21 -80.5388
E-fermi : -4.2356 XC(G=0): -0.2595 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5919 1.00000
2 -25.0478 1.00000
3 -24.8756 1.00000
4 -19.5419 1.00000
5 -17.1604 1.00000
6 -16.8243 1.00000
7 -16.5060 1.00000
8 -14.2417 1.00000
9 -12.9079 1.00000
10 -12.0690 1.00000
11 -11.9198 1.00000
12 -11.4982 1.00000
13 -11.0640 1.00000
14 -10.9614 1.00000
15 -10.8427 1.00000
16 -10.5101 1.00000
17 -10.3177 1.00000
18 -9.8897 1.00000
19 -9.3263 1.00000
20 -8.2871 1.00000
21 -7.6444 1.00000
22 -7.5364 1.00000
23 -7.4245 1.00000
24 -7.2827 1.00000
25 -6.8100 1.00000
26 -6.7556 1.00000
27 -6.4638 1.00000
28 -4.4039 1.00000
29 -1.5691 -0.00000
30 -0.5438 -0.00000
31 -0.2754 -0.00000
32 -0.1382 -0.00000
33 -0.0731 -0.00000
34 0.0421 -0.00000
35 0.1784 -0.00000
36 0.2399 -0.00000
37 0.2651 -0.00000
38 0.3070 -0.00000
39 0.3411 -0.00000
40 0.3646 -0.00000
41 0.3804 -0.00000
42 0.4064 -0.00000
43 0.4098 -0.00000
44 0.4814 -0.00000
45 0.4976 -0.00000
46 0.5259 -0.00000
47 0.5560 -0.00000
48 0.5845 -0.00000
49 0.6209 -0.00000
50 0.6631 -0.00000
51 0.6802 -0.00000
52 0.6905 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4758 1.00000
2 -24.9254 1.00000
3 -24.7730 1.00000
4 -19.5279 1.00000
5 -17.1262 1.00000
6 -16.7965 1.00000
7 -16.4806 1.00000
8 -14.1969 1.00000
9 -12.8215 1.00000
10 -12.0277 1.00000
11 -11.8815 1.00000
12 -11.4363 1.00000
13 -10.9965 1.00000
14 -10.9110 1.00000
15 -10.8125 1.00000
16 -10.4822 1.00000
17 -10.2954 1.00000
18 -9.8678 1.00000
19 -9.2536 1.00000
20 -8.0124 1.00000
21 -7.5637 1.00000
22 -7.2826 1.00000
23 -7.1977 1.00000
24 -6.7689 1.00000
25 -6.6494 1.00000
26 -6.4008 1.00000
27 -2.7825 -0.00000
28 -1.4513 -0.00000
29 -0.4891 -0.00000
30 -0.2236 -0.00000
31 -0.0837 -0.00000
32 0.0217 -0.00000
33 0.1095 -0.00000
34 0.2028 -0.00000
35 0.2897 -0.00000
36 0.3147 -0.00000
37 0.3812 -0.00000
38 0.4104 -0.00000
39 0.4486 -0.00000
40 0.4676 -0.00000
41 0.5023 -0.00000
42 0.5186 -0.00000
43 0.5231 -0.00000
44 0.5684 -0.00000
45 0.5832 -0.00000
46 0.6295 -0.00000
47 0.6418 -0.00000
48 0.6769 -0.00000
49 0.7160 -0.00000
50 0.7422 -0.00000
51 0.7486 -0.00000
52 0.7962 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.681 27.465 0.001 -0.003 0.001 0.002 -0.004 0.002
27.465 38.334 0.001 -0.004 0.001 0.002 -0.006 0.003
0.001 0.001 4.364 0.000 0.000 8.142 0.000 0.000
-0.003 -0.004 0.000 4.369 0.002 0.000 8.150 0.003
0.001 0.001 0.000 0.002 4.364 0.000 0.003 8.142
0.002 0.002 8.142 0.000 0.000 15.201 0.000 0.000
-0.004 -0.006 0.000 8.150 0.003 0.000 15.215 0.005
0.002 0.003 0.000 0.003 8.142 0.000 0.005 15.200
pseudopotential strength for first ion, spin component: 2
19.612 27.371 0.003 0.020 0.008 0.006 0.038 0.015
27.371 38.203 0.004 0.028 0.011 0.008 0.053 0.020
0.003 0.004 4.341 -0.001 -0.001 8.098 -0.002 -0.002
0.020 0.028 -0.001 4.330 -0.003 -0.002 8.079 -0.006
0.008 0.011 -0.001 -0.003 4.341 -0.002 -0.006 8.099
0.006 0.008 8.098 -0.002 -0.002 15.118 -0.004 -0.004
0.038 0.053 -0.002 8.079 -0.006 -0.004 15.083 -0.011
0.015 0.020 -0.002 -0.006 8.099 -0.004 -0.011 15.119
total augmentation occupancy for first ion, spin component: 1
10.154 -5.297 0.030 2.904 0.796 0.002 -1.048 -0.282
-5.297 3.087 -0.022 -1.951 -0.551 -0.004 0.620 0.170
0.030 -0.022 5.175 -0.475 -0.370 -1.668 0.180 0.158
2.904 -1.951 -0.475 3.108 -0.732 0.180 -0.821 0.292
0.796 -0.551 -0.370 -0.732 5.518 0.158 0.293 -1.798
0.002 -0.004 -1.668 0.180 0.158 0.562 -0.066 -0.061
-1.048 0.620 0.180 -0.821 0.293 -0.066 0.255 -0.106
-0.282 0.170 0.158 0.292 -1.798 -0.061 -0.106 0.612
total augmentation occupancy for first ion, spin component: 2
0.594 -0.398 0.010 0.034 0.008 -0.001 0.022 0.007
-0.398 0.364 -0.032 -0.299 -0.088 0.003 0.015 0.004
0.010 -0.032 0.112 0.042 0.013 -0.044 -0.000 0.001
0.034 -0.299 0.042 0.626 0.153 0.000 -0.062 -0.005
0.008 -0.088 0.013 0.153 0.160 0.002 -0.004 -0.052
-0.001 0.003 -0.044 0.000 0.002 0.017 -0.001 -0.001
0.022 0.015 -0.000 -0.062 -0.004 -0.001 0.009 -0.003
0.007 0.004 0.001 -0.005 -0.052 -0.001 -0.003 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1077.63647 2611.59064 710.48068 177.23564 -675.55349 -523.30411
Hartree 1656.53076 3089.75275 1564.15903 196.80532 -544.68337 -440.89615
E(xc) -214.78230 -214.36550 -215.11833 -0.28233 -0.19690 0.09352
Local -3295.47078 -6261.82701 -2851.70487 -376.29230 1208.42524 962.01024
n-local -87.62717 -89.42065 -94.44883 1.10760 -4.48528 -3.06412
augment 13.73286 14.31006 15.28503 -0.23332 1.34649 0.62803
Kinetic 846.42192 846.33264 866.98023 2.04920 14.53605 4.18575
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6140820 -2.6829324 -3.4229130 0.3898053 -0.6112714 -0.3468379
in kB -0.3490186 -0.3582111 -0.4570095 0.0520448 -0.0816138 -0.0463080
external PRESSURE = -0.3880797 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.362E+02 0.614E+02 0.128E+03 -.372E+02 -.620E+02 -.129E+03 0.108E+01 0.530E+00 0.633E+00 0.419E-02 0.218E-02 0.833E-04
-.401E+02 -.723E+02 0.145E+03 0.401E+02 0.722E+02 -.146E+03 -.963E-01 0.263E+00 0.219E+00 0.314E-02 -.500E-04 -.130E-02
-.313E+02 -.208E+03 -.295E+02 0.314E+02 0.209E+03 0.299E+02 -.404E-01 -.583E+00 -.403E+00 0.253E-02 0.450E-02 -.377E-03
0.154E+03 0.141E+03 -.840E+02 -.160E+03 -.144E+03 0.867E+02 0.577E+01 0.222E+01 -.272E+01 0.704E-04 0.267E-03 0.145E-02
-.202E+03 -.200E+02 0.822E+02 0.207E+03 0.237E+02 -.854E+02 -.430E+01 -.371E+01 0.315E+01 -.995E-03 0.150E-03 0.222E-02
0.172E+03 -.144E+03 0.432E+02 -.175E+03 0.150E+03 -.460E+02 0.370E+01 -.515E+01 0.277E+01 -.100E-02 0.255E-02 -.446E-03
0.212E+02 -.825E+01 0.813E+02 -.239E+02 0.766E+01 -.861E+02 0.271E+01 0.615E+00 0.486E+01 0.558E-03 0.359E-03 0.301E-04
0.282E+02 -.711E+02 0.205E+02 -.317E+02 0.753E+02 -.224E+02 0.353E+01 -.411E+01 0.188E+01 0.572E-03 0.465E-03 -.705E-04
-.359E+02 -.422E+02 -.566E+02 0.384E+02 0.431E+02 0.614E+02 -.256E+01 -.852E+00 -.495E+01 0.272E-03 0.371E-03 -.117E-03
0.852E+01 0.768E+02 -.349E+02 -.776E+01 -.820E+02 0.371E+02 -.775E+00 0.519E+01 -.216E+01 0.938E-04 -.171E-03 0.329E-03
0.454E+02 -.118E+02 -.647E+02 -.474E+02 0.151E+02 0.686E+02 0.199E+01 -.343E+01 -.397E+01 0.800E-04 0.233E-03 0.376E-03
0.659E+02 0.302E+02 0.379E+02 -.696E+02 -.306E+02 -.419E+02 0.372E+01 0.340E+00 0.407E+01 -.112E-03 0.318E-04 0.143E-03
0.425E+01 0.130E-01 0.278E+00 -.425E+01 -.133E-01 -.278E+00 0.123E-02 0.508E-03 -.206E-03 -.264E-04 0.190E-04 0.546E-05
-.543E+02 0.312E+02 0.677E+02 0.565E+02 -.339E+02 -.721E+02 -.211E+01 0.267E+01 0.446E+01 -.647E-04 0.251E-03 0.363E-03
-.846E+02 -.218E+02 -.310E+02 0.890E+02 0.236E+02 0.342E+02 -.437E+01 -.176E+01 -.321E+01 -.186E-03 0.828E-04 0.280E-03
0.868E+02 -.264E+01 0.716E+01 -.922E+02 0.123E+01 -.732E+01 0.540E+01 0.143E+01 0.169E+00 0.652E-04 0.531E-03 0.228E-04
0.219E+02 -.729E+02 -.359E+02 -.214E+02 0.776E+02 0.389E+02 -.527E+00 -.467E+01 -.307E+01 -.314E-04 0.303E-03 -.625E-04
0.173E+02 -.325E+02 0.681E+02 -.156E+02 0.337E+02 -.734E+02 -.171E+01 -.117E+01 0.522E+01 -.453E-05 0.501E-03 0.128E-03
-.109E+03 0.218E+03 -.494E+02 0.141E+03 -.234E+03 0.544E+02 -.323E+02 0.157E+02 -.507E+01 0.390E-02 0.348E-02 0.130E-02
-.185E+03 0.148E+03 -.864E+02 0.198E+03 -.168E+03 0.109E+03 -.133E+02 0.198E+02 -.230E+02 -.172E-02 0.645E-03 -.360E-02
0.116E+03 -.305E+02 -.158E+03 -.115E+03 0.226E+02 0.189E+03 -.102E+01 0.790E+01 -.308E+02 -.213E-03 -.836E-03 0.285E-03
-----------------------------------------------------------------------------------------------
0.352E+02 -.313E+02 0.519E+02 0.568E-13 0.675E-13 0.284E-13 -.352E+02 0.312E+02 -.519E+02 0.111E-01 0.159E-01 0.105E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.97680 9.33480 10.17637 0.055576 -0.051576 -0.068558
7.46087 11.75610 9.03792 -0.050900 0.183423 -0.082666
7.29754 12.88832 9.73438 0.077660 -0.130048 -0.007322
4.59395 7.48415 11.53881 -0.040622 -0.012502 -0.008791
8.31558 10.60316 9.47525 0.009861 -0.039342 -0.033869
4.20912 11.47560 10.28749 -0.097503 0.019318 0.013738
6.92756 11.62792 8.08501 0.026349 0.023268 0.099134
6.62643 13.67077 9.37893 0.019616 0.089409 0.019044
7.79816 13.05478 10.69613 -0.008524 -0.014885 -0.128103
4.74414 6.47881 11.95674 -0.008878 0.012696 0.007135
4.20273 8.15628 12.32155 0.000922 -0.062829 -0.034969
3.85543 7.42262 10.71859 0.003319 -0.030768 0.085848
24.64533 9.98819 9.68824 -0.000130 0.001013 0.001818
8.72404 10.08311 8.59087 0.066358 0.017465 0.057494
9.15406 10.94986 10.09647 0.042536 0.036037 0.022701
3.14434 11.18983 10.25460 0.027236 0.024414 0.016747
4.31383 12.39161 10.89096 0.015707 -0.051454 0.000750
4.54858 11.69503 9.26373 -0.012339 -0.011068 -0.027180
5.86041 7.94681 11.06119 -0.041566 0.000951 -0.004226
7.60371 9.64039 10.27236 -0.083939 -0.016148 0.019401
4.96392 10.43283 10.89538 -0.000737 0.012624 0.051875
-----------------------------------------------------------------------------------
total drift: -0.002858 -0.016796 -0.056455
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1118934633 eV
energy without entropy= -112.1176913687 energy(sigma->0) = -112.11382610
d Force = 0.2850467E-02[ 0.805E-03, 0.490E-02] d Energy = 0.2861251E-02-0.108E-04
d Force = 0.7121961E+00[ 0.722E+00, 0.703E+00] d Ewald = 0.7121754E+00 0.207E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.002861 1 .order -0.002850 -0.004896 -0.000805
(g-gl).g = 0.157E-01 g.g = 0.155E-01 gl.gl = 0.229E-01
g(Force) = 0.155E-01 g(Stress)= 0.000E+00 ortho =-0.118E-03
gamma = 0.68534
trial = 0.31799
opt step = 0.38057 (harmonic = 0.38057) maximal distance =0.01164892
next E = -112.111962 (d E = -0.00293)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 122( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.1140462E-03 (-0.3120623E-02)
number of electron 53.9999968 magnetization 2.0000001
augmentation part 2.4486223 magnetization 0.0447031
free energy = -0.112111771512E+03 energy without entropy= -0.112117569417E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 122( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1759577E-03 (-0.7144440E-04)
number of electron 53.9999968 magnetization 2.0000001
augmentation part 2.4486501 magnetization 0.0446961
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9228
0.9228
free energy = -0.112111947469E+03 energy without entropy= -0.112117745375E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 122( 3) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.4925274E-04 (-0.1576985E-05)
number of electron 53.9999968 magnetization 2.0000001
augmentation part 2.4486467 magnetization 0.0446936
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3016
0.9305 1.6726
free energy = -0.112111996722E+03 energy without entropy= -0.112117794627E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 122( 4) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) : 0.3234919E-04 (-0.1173918E-05)
number of electron 53.9999968 magnetization 2.0000001
augmentation part 2.4486426 magnetization 0.0446842
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2950
2.2011 1.0102 0.6738
free energy = -0.112111964373E+03 energy without entropy= -0.112117762278E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 122( 5) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.5099109E-04 (-0.3700488E-06)
number of electron 53.9999968 magnetization 2.0000001
augmentation part 2.4486456 magnetization 0.0446828
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2139
2.2823 0.9677 0.9677 0.6377
free energy = -0.112112015364E+03 energy without entropy= -0.112117813269E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 122( 6) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3509580E-05 (-0.6826077E-07)
number of electron 53.9999968 magnetization 2.0000001
augmentation part 2.4486456 magnetization 0.0446828
free energy = -0.112112018874E+03 energy without entropy= -0.112117816779E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9686 2 -59.0182 3 -58.8718 4 -59.4871 5 -59.9292
6 -59.6851 7 -42.2061 8 -42.2674 9 -42.2014 10 -41.7847
11 -41.6874 12 -41.7977 13 -18.2046 14 -41.9596 15 -42.0132
16 -41.8963 17 -41.9269 18 -42.0010 19 -80.3542 20 -80.4953
21 -80.5379
E-fermi : -4.2330 XC(G=0): -0.2595 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5925 1.00000
2 -25.0490 1.00000
3 -24.8745 1.00000
4 -19.5422 1.00000
5 -17.1612 1.00000
6 -16.8264 1.00000
7 -16.5054 1.00000
8 -14.2461 1.00000
9 -12.9077 1.00000
10 -12.0715 1.00000
11 -11.9206 1.00000
12 -11.4977 1.00000
13 -11.0641 1.00000
14 -10.9621 1.00000
15 -10.8426 1.00000
16 -10.5092 1.00000
17 -10.3170 1.00000
18 -9.8905 1.00000
19 -9.3285 1.00000
20 -8.2884 1.00000
21 -7.6466 1.00000
22 -7.5364 1.00000
23 -7.4251 1.00000
24 -7.2825 1.00000
25 -6.8086 1.00000
26 -6.7543 1.00000
27 -6.4648 1.00000
28 -4.4014 1.00000
29 -1.5754 -0.00000
30 -0.5457 -0.00000
31 -0.2782 -0.00000
32 -0.1384 -0.00000
33 -0.0762 -0.00000
34 0.0420 -0.00000
35 0.1772 -0.00000
36 0.2384 -0.00000
37 0.2632 -0.00000
38 0.3035 -0.00000
39 0.3384 -0.00000
40 0.3636 -0.00000
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51 0.6809 -0.00000
52 0.6886 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4764 1.00000
2 -24.9267 1.00000
3 -24.7721 1.00000
4 -19.5282 1.00000
5 -17.1270 1.00000
6 -16.7986 1.00000
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8 -14.2014 1.00000
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18 -9.8688 1.00000
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20 -8.0145 1.00000
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22 -7.2834 1.00000
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26 -6.4015 1.00000
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30 -0.2214 -0.00000
31 -0.0891 -0.00000
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50 0.7450 -0.00000
51 0.7510 -0.00000
52 0.7948 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.680 27.465 0.001 -0.003 0.001 0.002 -0.004 0.002
27.465 38.334 0.001 -0.003 0.001 0.002 -0.006 0.003
0.001 0.001 4.364 0.000 0.000 8.142 0.000 0.000
-0.003 -0.003 0.000 4.369 0.002 0.000 8.150 0.003
0.001 0.001 0.000 0.002 4.364 0.000 0.003 8.142
0.002 0.002 8.142 0.000 0.000 15.201 0.000 0.000
-0.004 -0.006 0.000 8.150 0.003 0.000 15.215 0.005
0.002 0.003 0.000 0.003 8.142 0.000 0.005 15.200
pseudopotential strength for first ion, spin component: 2
19.612 27.370 0.003 0.020 0.008 0.006 0.038 0.015
27.370 38.203 0.004 0.028 0.011 0.008 0.053 0.020
0.003 0.004 4.341 -0.001 -0.001 8.098 -0.002 -0.002
0.020 0.028 -0.001 4.330 -0.003 -0.002 8.079 -0.006
0.008 0.011 -0.001 -0.003 4.341 -0.002 -0.006 8.099
0.006 0.008 8.098 -0.002 -0.002 15.118 -0.004 -0.004
0.038 0.053 -0.002 8.079 -0.006 -0.004 15.083 -0.011
0.015 0.020 -0.002 -0.006 8.099 -0.004 -0.011 15.119
total augmentation occupancy for first ion, spin component: 1
10.163 -5.302 0.033 2.904 0.801 0.001 -1.048 -0.284
-5.302 3.090 -0.023 -1.951 -0.555 -0.004 0.620 0.171
0.033 -0.023 5.176 -0.475 -0.371 -1.668 0.180 0.158
2.904 -1.951 -0.475 3.109 -0.734 0.180 -0.821 0.292
0.801 -0.555 -0.371 -0.734 5.525 0.158 0.293 -1.801
0.001 -0.004 -1.668 0.180 0.158 0.562 -0.066 -0.062
-1.048 0.620 0.180 -0.821 0.293 -0.066 0.255 -0.106
-0.284 0.171 0.158 0.292 -1.801 -0.062 -0.106 0.613
total augmentation occupancy for first ion, spin component: 2
0.594 -0.398 0.010 0.034 0.008 -0.001 0.022 0.007
-0.398 0.364 -0.032 -0.299 -0.088 0.003 0.015 0.004
0.010 -0.032 0.112 0.042 0.013 -0.044 -0.000 0.001
0.034 -0.299 0.042 0.626 0.153 0.000 -0.062 -0.005
0.008 -0.088 0.013 0.153 0.160 0.002 -0.004 -0.052
-0.001 0.003 -0.044 0.000 0.002 0.017 -0.001 -0.001
0.022 0.015 -0.000 -0.062 -0.004 -0.001 0.009 -0.003
0.007 0.004 0.001 -0.005 -0.052 -0.001 -0.003 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1077.35005 2611.89452 710.32084 177.18235 -675.89246 -523.51718
Hartree 1656.22011 3089.95071 1564.10102 196.87404 -544.76545 -441.07632
E(xc) -214.78592 -214.36781 -215.12154 -0.28250 -0.19781 0.09355
Local -3294.84757 -6262.32714 -2851.51779 -376.33511 1208.78099 962.40379
n-local -87.62441 -89.41931 -94.46035 1.10734 -4.48588 -3.06850
augment 13.73298 14.30925 15.28790 -0.23305 1.34711 0.62835
Kinetic 846.42732 846.31917 867.03063 2.06790 14.56300 4.20140
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5832944 -2.6964623 -3.4151315 0.3809724 -0.6505106 -0.3349001
in kB -0.3449080 -0.3600176 -0.4559705 0.0508654 -0.0868528 -0.0447141
external PRESSURE = -0.3869654 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.363E+02 0.614E+02 0.128E+03 -.373E+02 -.619E+02 -.129E+03 0.107E+01 0.524E+00 0.626E+00 0.864E-03 0.883E-03 0.508E-03
-.401E+02 -.725E+02 0.145E+03 0.402E+02 0.725E+02 -.146E+03 -.113E+00 0.273E+00 0.235E+00 0.138E-02 0.852E-04 -.814E-03
-.312E+02 -.208E+03 -.295E+02 0.314E+02 0.208E+03 0.299E+02 -.166E-01 -.603E+00 -.416E+00 0.106E-02 0.246E-02 0.192E-04
0.154E+03 0.141E+03 -.840E+02 -.160E+03 -.144E+03 0.867E+02 0.577E+01 0.222E+01 -.272E+01 0.869E-03 0.541E-03 0.454E-03
-.202E+03 -.200E+02 0.821E+02 0.207E+03 0.237E+02 -.853E+02 -.428E+01 -.372E+01 0.314E+01 0.319E-03 0.837E-03 0.613E-04
0.172E+03 -.144E+03 0.432E+02 -.175E+03 0.149E+03 -.459E+02 0.370E+01 -.515E+01 0.277E+01 -.282E-04 0.431E-03 0.327E-03
0.212E+02 -.827E+01 0.813E+02 -.239E+02 0.768E+01 -.861E+02 0.271E+01 0.614E+00 0.486E+01 0.209E-03 0.175E-03 -.758E-04
0.282E+02 -.711E+02 0.206E+02 -.317E+02 0.754E+02 -.225E+02 0.353E+01 -.412E+01 0.189E+01 0.199E-03 0.311E-03 -.297E-04
-.359E+02 -.422E+02 -.566E+02 0.385E+02 0.430E+02 0.614E+02 -.256E+01 -.848E+00 -.496E+01 0.146E-03 0.253E-03 0.167E-04
0.854E+01 0.768E+02 -.349E+02 -.777E+01 -.820E+02 0.371E+02 -.772E+00 0.519E+01 -.216E+01 0.130E-03 -.104E-03 0.171E-03
0.454E+02 -.118E+02 -.646E+02 -.474E+02 0.151E+02 0.686E+02 0.199E+01 -.343E+01 -.397E+01 0.743E-04 0.229E-03 0.209E-03
0.659E+02 0.302E+02 0.379E+02 -.696E+02 -.306E+02 -.419E+02 0.372E+01 0.339E+00 0.407E+01 -.511E-04 0.670E-04 0.431E-05
0.425E+01 0.130E-01 0.278E+00 -.425E+01 -.133E-01 -.278E+00 0.123E-02 0.512E-03 -.207E-03 -.117E-04 0.111E-04 0.423E-05
-.544E+02 0.312E+02 0.677E+02 0.565E+02 -.339E+02 -.721E+02 -.211E+01 0.267E+01 0.446E+01 0.311E-04 0.176E-03 0.906E-04
-.846E+02 -.217E+02 -.310E+02 0.890E+02 0.235E+02 0.343E+02 -.437E+01 -.175E+01 -.321E+01 0.603E-04 0.145E-03 0.839E-04
0.868E+02 -.267E+01 0.714E+01 -.922E+02 0.126E+01 -.729E+01 0.540E+01 0.143E+01 0.167E+00 0.206E-03 0.234E-03 0.581E-04
0.219E+02 -.730E+02 -.359E+02 -.213E+02 0.776E+02 0.390E+02 -.530E+00 -.468E+01 -.307E+01 0.128E-04 0.325E-04 -.481E-04
0.173E+02 -.325E+02 0.681E+02 -.156E+02 0.337E+02 -.734E+02 -.171E+01 -.117E+01 0.523E+01 -.130E-04 0.201E-03 0.181E-03
-.109E+03 0.218E+03 -.494E+02 0.141E+03 -.234E+03 0.545E+02 -.323E+02 0.157E+02 -.507E+01 0.235E-02 0.176E-02 0.572E-03
-.185E+03 0.148E+03 -.861E+02 0.198E+03 -.168E+03 0.109E+03 -.133E+02 0.198E+02 -.230E+02 -.141E-02 0.151E-03 -.163E-02
0.116E+03 -.306E+02 -.158E+03 -.116E+03 0.227E+02 0.189E+03 -.997E+00 0.790E+01 -.308E+02 -.480E-03 0.183E-03 0.231E-03
-----------------------------------------------------------------------------------------------
0.352E+02 -.312E+02 0.518E+02 0.284E-13 -.131E-12 -.171E-12 -.352E+02 0.312E+02 -.519E+02 0.592E-02 0.906E-02 0.389E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.97627 9.33471 10.17648 0.050047 -0.057492 -0.075264
7.46171 11.75628 9.03745 -0.079368 0.242465 -0.055937
7.29771 12.88934 9.73434 0.108436 -0.195425 -0.034008
4.59426 7.48398 11.53897 -0.045171 -0.013715 -0.011044
8.31489 10.60362 9.47512 0.042696 -0.062302 -0.028800
4.20854 11.47530 10.28756 -0.098595 0.009574 0.027169
6.92797 11.62834 8.08493 0.026089 0.022814 0.093187
6.62835 13.67180 9.37821 0.001022 0.107311 0.011484
7.79872 13.05510 10.69574 -0.007849 -0.011239 -0.120612
4.74404 6.47854 11.95707 -0.007501 0.015553 0.005296
4.20270 8.15616 12.32152 0.002009 -0.062851 -0.034646
3.85580 7.42262 10.71851 0.005393 -0.031722 0.088908
24.64533 9.98821 9.68825 -0.000314 0.001066 0.001816
8.72468 10.08325 8.59112 0.061020 0.023794 0.062658
9.15336 10.94919 10.09750 0.035474 0.037578 0.017521
3.14360 11.19010 10.25500 0.028094 0.022909 0.016426
4.31377 12.39104 10.89098 0.015853 -0.046027 0.003325
4.54804 11.69424 9.26426 -0.009224 -0.007132 -0.041953
5.86071 7.94674 11.06139 -0.042726 -0.001251 -0.001540
7.60283 9.64015 10.27116 -0.079371 -0.012231 0.021533
4.96324 10.43226 10.89545 -0.006012 0.018324 0.054480
-----------------------------------------------------------------------------------
total drift: 0.001168 -0.017797 -0.056386
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1120188736 eV
energy without entropy= -112.1178167789 energy(sigma->0) = -112.11395151
d Force = 0.8088462E-04[ 0.333E-05, 0.158E-03] d Energy = 0.1254103E-03-0.445E-04
d Force = 0.1423749E+00[ 0.143E+00, 0.142E+00] d Ewald = 0.1423747E+00 0.141E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 123( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.6130087E-03 (-0.5110933E-01)
number of electron 53.9999958 magnetization 2.0000001
augmentation part 2.4496036 magnetization 0.0446235
free energy = -0.112112628373E+03 energy without entropy= -0.112118426278E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 123( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1529349E-02 (-0.1151276E-02)
number of electron 53.9999958 magnetization 2.0000001
augmentation part 2.4492253 magnetization 0.0446777
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9424
0.9424
free energy = -0.112114157722E+03 energy without entropy= -0.112119955627E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 123( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3187628E-03 (-0.2795615E-04)
number of electron 53.9999958 magnetization 2.0000001
augmentation part 2.4493565 magnetization 0.0446393
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2900
0.9015 1.6784
free energy = -0.112114476485E+03 energy without entropy= -0.112120274390E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 123( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1578164E-03 (-0.2081414E-04)
number of electron 53.9999958 magnetization 2.0000001
augmentation part 2.4493831 magnetization 0.0446120
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2464
2.1335 0.9522 0.6535
free energy = -0.112114318668E+03 energy without entropy= -0.112120116574E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 123( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3034024E-03 (-0.4320212E-05)
number of electron 53.9999958 magnetization 2.0000001
augmentation part 2.4493539 magnetization 0.0446123
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2005
2.2325 0.9705 0.9705 0.6288
free energy = -0.112114622071E+03 energy without entropy= -0.112120419976E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 123( 6) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.4169050E-05 (-0.9419999E-06)
number of electron 53.9999958 magnetization 2.0000001
augmentation part 2.4493539 magnetization 0.0446123
free energy = -0.112114617902E+03 energy without entropy= -0.112120415807E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9611 2 -59.0161 3 -58.8710 4 -59.4798 5 -59.9363
6 -59.6775 7 -42.2331 8 -42.2565 9 -42.2244 10 -41.7810
11 -41.6899 12 -41.8032 13 -17.2690 14 -41.9672 15 -41.9961
16 -41.9150 17 -41.9372 18 -42.0043 19 -80.3490 20 -80.5047
21 -80.5237
E-fermi : -4.2280 XC(G=0): -0.2619 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5873 1.00000
2 -25.0426 1.00000
3 -24.8661 1.00000
4 -19.5558 1.00000
5 -17.1648 1.00000
6 -16.8292 1.00000
7 -16.5066 1.00000
8 -14.2573 1.00000
9 -12.9059 1.00000
10 -12.0717 1.00000
11 -11.9192 1.00000
12 -11.4994 1.00000
13 -11.0624 1.00000
14 -10.9592 1.00000
15 -10.8432 1.00000
16 -10.5069 1.00000
17 -10.3146 1.00000
18 -9.8968 1.00000
19 -9.3392 1.00000
20 -8.2867 1.00000
21 -7.6480 1.00000
22 -7.5363 1.00000
23 -7.4229 1.00000
24 -7.2840 1.00000
25 -6.8193 1.00000
26 -6.7516 1.00000
27 -6.4679 1.00000
28 -4.3963 1.00000
29 -1.5689 -0.00000
30 -0.5458 -0.00000
31 -0.2774 -0.00000
32 -0.1440 -0.00000
33 -0.0784 -0.00000
34 0.0394 -0.00000
35 0.1737 -0.00000
36 0.2383 -0.00000
37 0.2587 -0.00000
38 0.3011 -0.00000
39 0.3392 -0.00000
40 0.3585 -0.00000
41 0.3791 -0.00000
42 0.4052 -0.00000
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44 0.4789 -0.00000
45 0.4956 -0.00000
46 0.5277 -0.00000
47 0.5554 -0.00000
48 0.5805 -0.00000
49 0.6281 -0.00000
50 0.6586 -0.00000
51 0.6820 -0.00000
52 0.6902 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4712 1.00000
2 -24.9205 1.00000
3 -24.7635 1.00000
4 -19.5421 1.00000
5 -17.1309 1.00000
6 -16.8015 1.00000
7 -16.4813 1.00000
8 -14.2133 1.00000
9 -12.8195 1.00000
10 -12.0310 1.00000
11 -11.8800 1.00000
12 -11.4375 1.00000
13 -10.9964 1.00000
14 -10.9081 1.00000
15 -10.8130 1.00000
16 -10.4791 1.00000
17 -10.2925 1.00000
18 -9.8743 1.00000
19 -9.2669 1.00000
20 -8.0133 1.00000
21 -7.5662 1.00000
22 -7.2801 1.00000
23 -7.2002 1.00000
24 -6.7792 1.00000
25 -6.6458 1.00000
26 -6.4043 1.00000
27 -2.7735 -0.00000
28 -1.4530 -0.00000
29 -0.4881 -0.00000
30 -0.2273 -0.00000
31 -0.0899 -0.00000
32 0.0152 -0.00000
33 0.1096 -0.00000
34 0.2023 -0.00000
35 0.2852 -0.00000
36 0.3112 -0.00000
37 0.3751 -0.00000
38 0.4024 -0.00000
39 0.4478 -0.00000
40 0.4699 -0.00000
41 0.4987 -0.00000
42 0.5165 -0.00000
43 0.5222 -0.00000
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45 0.5823 -0.00000
46 0.6259 -0.00000
47 0.6440 -0.00000
48 0.6708 -0.00000
49 0.7151 -0.00000
50 0.7461 -0.00000
51 0.7491 -0.00000
52 0.7918 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.680 27.464 0.001 -0.003 0.001 0.002 -0.004 0.002
27.464 38.333 0.001 -0.004 0.002 0.002 -0.006 0.003
0.001 0.001 4.364 0.000 0.000 8.142 0.000 0.000
-0.003 -0.004 0.000 4.369 0.002 0.000 8.150 0.003
0.001 0.002 0.000 0.002 4.364 0.000 0.003 8.142
0.002 0.002 8.142 0.000 0.000 15.200 0.000 0.000
-0.004 -0.006 0.000 8.150 0.003 0.000 15.215 0.005
0.002 0.003 0.000 0.003 8.142 0.000 0.005 15.200
pseudopotential strength for first ion, spin component: 2
19.611 27.370 0.003 0.020 0.008 0.006 0.038 0.015
27.370 38.202 0.004 0.028 0.011 0.008 0.053 0.021
0.003 0.004 4.341 -0.001 -0.001 8.098 -0.002 -0.002
0.020 0.028 -0.001 4.330 -0.003 -0.002 8.079 -0.006
0.008 0.011 -0.001 -0.003 4.341 -0.002 -0.006 8.099
0.006 0.008 8.098 -0.002 -0.002 15.118 -0.004 -0.004
0.038 0.053 -0.002 8.079 -0.006 -0.004 15.083 -0.011
0.015 0.021 -0.002 -0.006 8.099 -0.004 -0.011 15.120
total augmentation occupancy for first ion, spin component: 1
10.189 -5.318 0.029 2.898 0.852 0.003 -1.046 -0.304
-5.318 3.099 -0.021 -1.947 -0.586 -0.005 0.619 0.183
0.029 -0.021 5.169 -0.481 -0.358 -1.665 0.183 0.153
2.898 -1.947 -0.481 3.114 -0.735 0.182 -0.823 0.293
0.852 -0.586 -0.358 -0.735 5.559 0.153 0.294 -1.814
0.003 -0.005 -1.665 0.182 0.153 0.561 -0.067 -0.060
-1.046 0.619 0.183 -0.823 0.294 -0.067 0.255 -0.107
-0.304 0.183 0.153 0.293 -1.814 -0.060 -0.107 0.618
total augmentation occupancy for first ion, spin component: 2
0.594 -0.398 0.010 0.034 0.009 -0.001 0.022 0.007
-0.398 0.364 -0.032 -0.298 -0.090 0.003 0.014 0.004
0.010 -0.032 0.111 0.042 0.013 -0.044 -0.000 0.001
0.034 -0.298 0.042 0.625 0.155 0.001 -0.062 -0.005
0.009 -0.090 0.013 0.155 0.162 0.002 -0.004 -0.052
-0.001 0.003 -0.044 0.001 0.002 0.017 -0.001 -0.001
0.022 0.014 -0.000 -0.062 -0.004 -0.001 0.009 -0.003
0.007 0.004 0.001 -0.005 -0.052 -0.001 -0.003 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1076.21115 2612.20046 710.48855 178.37058 -675.43815 -524.58655
Hartree 1655.11148 3090.49605 1563.99447 197.40031 -544.85552 -441.91710
E(xc) -214.82177 -214.39637 -215.15181 -0.28273 -0.19607 0.09227
Local -3292.56245 -6263.20532 -2851.49726 -377.94287 1208.59142 964.29769
n-local -87.61702 -89.47894 -94.53486 1.13692 -4.50838 -3.07122
augment 13.72848 14.30944 15.28968 -0.23546 1.34489 0.62846
Kinetic 846.55425 846.50116 867.25396 2.01978 14.56494 4.29405
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.4517153 -2.6293674 -3.2131265 0.4665330 -0.4968784 -0.2624131
in kB -0.3273402 -0.3510594 -0.4289999 0.0622891 -0.0663406 -0.0350360
external PRESSURE = -0.3691332 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.370E+02 0.612E+02 0.128E+03 -.380E+02 -.618E+02 -.129E+03 0.920E+00 0.530E+00 0.621E+00 0.498E-02 0.160E-02 -.771E-03
-.406E+02 -.724E+02 0.146E+03 0.407E+02 0.723E+02 -.146E+03 -.109E+00 0.171E+00 0.300E+00 0.388E-02 0.459E-02 -.197E-02
-.308E+02 -.208E+03 -.300E+02 0.309E+02 0.208E+03 0.304E+02 -.484E-02 -.523E+00 -.475E+00 0.636E-02 0.969E-03 -.297E-02
0.154E+03 0.142E+03 -.841E+02 -.160E+03 -.144E+03 0.868E+02 0.577E+01 0.222E+01 -.271E+01 -.379E-03 -.550E-03 0.662E-03
-.202E+03 -.201E+02 0.818E+02 0.206E+03 0.238E+02 -.849E+02 -.426E+01 -.375E+01 0.317E+01 0.198E-02 0.618E-03 -.240E-03
0.171E+03 -.144E+03 0.431E+02 -.175E+03 0.149E+03 -.458E+02 0.374E+01 -.515E+01 0.276E+01 -.106E-02 0.112E-02 0.591E-03
0.214E+02 -.817E+01 0.814E+02 -.241E+02 0.756E+01 -.863E+02 0.274E+01 0.639E+00 0.489E+01 0.130E-02 0.546E-03 0.307E-03
0.279E+02 -.712E+02 0.206E+02 -.314E+02 0.754E+02 -.225E+02 0.349E+01 -.413E+01 0.189E+01 0.130E-02 -.533E-04 -.244E-03
-.360E+02 -.422E+02 -.566E+02 0.386E+02 0.431E+02 0.616E+02 -.258E+01 -.860E+00 -.499E+01 0.641E-03 0.145E-03 -.849E-03
0.856E+01 0.768E+02 -.350E+02 -.780E+01 -.819E+02 0.371E+02 -.766E+00 0.519E+01 -.217E+01 -.882E-06 -.245E-03 0.170E-03
0.455E+02 -.118E+02 -.647E+02 -.475E+02 0.152E+02 0.686E+02 0.200E+01 -.344E+01 -.398E+01 -.326E-04 -.941E-04 0.233E-03
0.659E+02 0.302E+02 0.379E+02 -.697E+02 -.306E+02 -.420E+02 0.373E+01 0.338E+00 0.409E+01 -.146E-03 -.166E-03 0.107E-03
0.425E+01 0.129E-01 0.278E+00 -.425E+01 -.132E-01 -.278E+00 0.121E-02 0.514E-03 -.199E-03 -.416E-04 0.142E-04 0.233E-05
-.546E+02 0.312E+02 0.675E+02 0.568E+02 -.338E+02 -.719E+02 -.215E+01 0.267E+01 0.445E+01 0.469E-03 -.694E-04 -.230E-03
-.844E+02 -.215E+02 -.313E+02 0.887E+02 0.233E+02 0.345E+02 -.434E+01 -.172E+01 -.321E+01 0.688E-03 0.250E-03 0.839E-04
0.869E+02 -.275E+01 0.708E+01 -.924E+02 0.132E+01 -.722E+01 0.543E+01 0.143E+01 0.163E+00 0.196E-03 0.423E-03 0.150E-04
0.217E+02 -.730E+02 -.359E+02 -.211E+02 0.777E+02 0.390E+02 -.555E+00 -.469E+01 -.308E+01 -.740E-04 0.136E-03 -.760E-04
0.171E+02 -.324E+02 0.682E+02 -.154E+02 0.336E+02 -.735E+02 -.172E+01 -.116E+01 0.523E+01 0.131E-03 0.429E-03 0.737E-05
-.109E+03 0.218E+03 -.498E+02 0.141E+03 -.234E+03 0.549E+02 -.323E+02 0.156E+02 -.511E+01 0.465E-02 0.266E-02 -.207E-03
-.185E+03 0.148E+03 -.847E+02 0.198E+03 -.168E+03 0.108E+03 -.134E+02 0.198E+02 -.228E+02 -.310E-02 -.272E-02 -.470E-02
0.117E+03 -.307E+02 -.158E+03 -.116E+03 0.228E+02 0.189E+03 -.995E+00 0.790E+01 -.308E+02 -.145E-02 0.528E-03 0.118E-02
-----------------------------------------------------------------------------------------------
0.354E+02 -.311E+02 0.517E+02 0.114E-12 -.107E-12 0.284E-13 -.354E+02 0.311E+02 -.517E+02 0.203E-01 0.101E-01 -.890E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.97511 9.33348 10.17566 -0.049630 -0.050709 -0.067363
7.46355 11.76081 9.03481 -0.020773 0.079019 -0.003168
7.30006 12.89003 9.73365 0.050228 -0.051736 -0.076075
4.59470 7.48311 11.53942 -0.019174 -0.025118 -0.004260
8.31301 10.60433 9.47419 0.093008 -0.036017 0.032364
4.20483 11.47436 10.28822 -0.005853 -0.031413 0.034061
6.92992 11.63026 8.08612 -0.016422 0.029394 0.004497
6.63547 13.67733 9.37572 0.011699 0.075592 0.025811
7.80065 13.05608 10.69235 0.028260 -0.009676 -0.046731
4.74355 6.47780 11.95835 -0.001299 0.016699 0.000738
4.20262 8.15473 12.32084 -0.005020 -0.042685 -0.012100
3.85726 7.42211 10.71963 -0.017906 -0.037394 0.060756
24.64533 9.98829 9.68828 -0.000427 0.000956 0.001982
8.72805 10.08419 8.59306 0.048625 0.021547 0.045566
9.15132 10.94734 10.10158 -0.013141 0.028260 -0.014222
3.14129 11.19145 10.25672 -0.024790 0.001439 0.015764
4.31382 12.38823 10.89112 0.011788 -0.003877 0.022936
4.54589 11.69117 9.26555 -0.014658 0.001953 -0.059019
5.86116 7.94646 11.06209 -0.046543 -0.013304 0.002956
7.59827 9.63903 10.26703 0.003770 0.031243 0.003875
4.96064 10.43042 10.89659 -0.011740 0.015827 0.031630
-----------------------------------------------------------------------------------
total drift: 0.003435 -0.015470 -0.059286
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1146179016 eV
energy without entropy= -112.1204158070 energy(sigma->0) = -112.11655054
d Force = 0.2578886E-02[ 0.148E-02, 0.368E-02] d Energy = 0.2599028E-02-0.201E-04
d Force = 0.6652344E+00[ 0.670E+00, 0.660E+00] d Ewald = 0.6652352E+00-0.883E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.002599 1 .order -0.002579 -0.003681 -0.001477
(g-gl).g = 0.109E-01 g.g = 0.111E-01 gl.gl = 0.155E-01
g(Force) = 0.111E-01 g(Stress)= 0.000E+00 ortho = 0.533E-04
gamma = 0.70241
trial = 0.33050
opt step = 0.55208 (harmonic = 0.55208) maximal distance =0.01189711
next E = -112.115093 (d E = -0.00307)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 124( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.6007890E-03 (-0.2297894E-01)
number of electron 53.9999951 magnetization 2.0000001
augmentation part 2.4499709 magnetization 0.0445820
free energy = -0.112114021282E+03 energy without entropy= -0.112119819187E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 124( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.8458759E-03 (-0.5212204E-03)
number of electron 53.9999951 magnetization 2.0000001
augmentation part 2.4497022 magnetization 0.0446175
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9433
0.9433
free energy = -0.112114867158E+03 energy without entropy= -0.112120665063E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 124( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2044423E-03 (-0.1249561E-04)
number of electron 53.9999951 magnetization 2.0000001
augmentation part 2.4498047 magnetization 0.0445891
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2826
0.8978 1.6673
free energy = -0.112115071600E+03 energy without entropy= -0.112120869505E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 124( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.1052349E-03 (-0.9293493E-05)
number of electron 53.9999951 magnetization 2.0000001
augmentation part 2.4498310 magnetization 0.0445698
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2461
2.1351 0.9525 0.6508
free energy = -0.112114966365E+03 energy without entropy= -0.112120764270E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 124( 5) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1871564E-03 (-0.1880066E-05)
number of electron 53.9999951 magnetization 2.0000001
augmentation part 2.4498100 magnetization 0.0445707
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2135
2.2341 0.9966 0.9966 0.6266
free energy = -0.112115153521E+03 energy without entropy= -0.112120951427E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 124( 6) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1838538E-05 (-0.4755242E-06)
number of electron 53.9999951 magnetization 2.0000001
augmentation part 2.4498100 magnetization 0.0445707
free energy = -0.112115151683E+03 energy without entropy= -0.112120949588E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9557 2 -59.0158 3 -58.8714 4 -59.4743 5 -59.9409
6 -59.6718 7 -42.2520 8 -42.2491 9 -42.2406 10 -41.7773
11 -41.6904 12 -41.8058 13 -17.6437 14 -41.9727 15 -41.9851
16 -41.9268 17 -41.9432 18 -42.0054 19 -80.3442 20 -80.5118
21 -80.5133
E-fermi : -4.2241 XC(G=0): -0.2636 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5838 1.00000
2 -25.0381 1.00000
3 -24.8592 1.00000
4 -19.5657 1.00000
5 -17.1669 1.00000
6 -16.8307 1.00000
7 -16.5067 1.00000
8 -14.2653 1.00000
9 -12.9044 1.00000
10 -12.0718 1.00000
11 -11.9181 1.00000
12 -11.5002 1.00000
13 -11.0612 1.00000
14 -10.9566 1.00000
15 -10.8429 1.00000
16 -10.5045 1.00000
17 -10.3121 1.00000
18 -9.9016 1.00000
19 -9.3466 1.00000
20 -8.2851 1.00000
21 -7.6487 1.00000
22 -7.5361 1.00000
23 -7.4210 1.00000
24 -7.2844 1.00000
25 -6.8272 1.00000
26 -6.7486 1.00000
27 -6.4696 1.00000
28 -4.3925 1.00000
29 -1.5650 -0.00000
30 -0.5444 -0.00000
31 -0.2776 -0.00000
32 -0.1457 -0.00000
33 -0.0793 -0.00000
34 0.0383 -0.00000
35 0.1726 -0.00000
36 0.2370 -0.00000
37 0.2559 -0.00000
38 0.2988 -0.00000
39 0.3381 -0.00000
40 0.3574 -0.00000
41 0.3786 -0.00000
42 0.4036 -0.00000
43 0.4104 -0.00000
44 0.4774 -0.00000
45 0.4940 -0.00000
46 0.5264 -0.00000
47 0.5539 -0.00000
48 0.5811 -0.00000
49 0.6282 -0.00000
50 0.6560 -0.00000
51 0.6811 -0.00000
52 0.6888 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4676 1.00000
2 -24.9163 1.00000
3 -24.7564 1.00000
4 -19.5520 1.00000
5 -17.1332 1.00000
6 -16.8030 1.00000
7 -16.4815 1.00000
8 -14.2217 1.00000
9 -12.8180 1.00000
10 -12.0314 1.00000
11 -11.8783 1.00000
12 -11.4383 1.00000
13 -10.9962 1.00000
14 -10.9053 1.00000
15 -10.8126 1.00000
16 -10.4767 1.00000
17 -10.2902 1.00000
18 -9.8785 1.00000
19 -9.2745 1.00000
20 -8.0122 1.00000
21 -7.5666 1.00000
22 -7.2774 1.00000
23 -7.2015 1.00000
24 -6.7876 1.00000
25 -6.6430 1.00000
26 -6.4058 1.00000
27 -2.7687 -0.00000
28 -1.4504 -0.00000
29 -0.4865 -0.00000
30 -0.2249 -0.00000
31 -0.0944 -0.00000
32 0.0134 -0.00000
33 0.1095 -0.00000
34 0.2007 -0.00000
35 0.2848 -0.00000
36 0.3116 -0.00000
37 0.3736 -0.00000
38 0.3976 -0.00000
39 0.4448 -0.00000
40 0.4708 -0.00000
41 0.4984 -0.00000
42 0.5152 -0.00000
43 0.5224 -0.00000
44 0.5619 -0.00000
45 0.5801 -0.00000
46 0.6248 -0.00000
47 0.6442 -0.00000
48 0.6688 -0.00000
49 0.7156 -0.00000
50 0.7464 -0.00000
51 0.7498 -0.00000
52 0.7897 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.679 27.464 0.001 -0.003 0.001 0.002 -0.005 0.002
27.464 38.332 0.001 -0.004 0.002 0.002 -0.006 0.003
0.001 0.001 4.364 0.000 0.000 8.142 0.000 0.000
-0.003 -0.004 0.000 4.369 0.002 0.000 8.150 0.003
0.001 0.002 0.000 0.002 4.364 0.000 0.003 8.142
0.002 0.002 8.142 0.000 0.000 15.200 0.000 0.000
-0.005 -0.006 0.000 8.150 0.003 0.000 15.215 0.005
0.002 0.003 0.000 0.003 8.142 0.000 0.005 15.200
pseudopotential strength for first ion, spin component: 2
19.611 27.369 0.003 0.020 0.008 0.006 0.038 0.015
27.369 38.201 0.004 0.028 0.011 0.008 0.053 0.021
0.003 0.004 4.340 -0.001 -0.001 8.098 -0.002 -0.002
0.020 0.028 -0.001 4.330 -0.003 -0.002 8.079 -0.006
0.008 0.011 -0.001 -0.003 4.341 -0.002 -0.006 8.099
0.006 0.008 8.098 -0.002 -0.002 15.118 -0.004 -0.003
0.038 0.053 -0.002 8.079 -0.006 -0.004 15.083 -0.011
0.015 0.021 -0.002 -0.006 8.099 -0.003 -0.011 15.120
total augmentation occupancy for first ion, spin component: 1
10.208 -5.328 0.027 2.894 0.886 0.003 -1.045 -0.317
-5.328 3.105 -0.020 -1.944 -0.607 -0.005 0.618 0.191
0.027 -0.020 5.164 -0.485 -0.349 -1.663 0.184 0.150
2.894 -1.944 -0.485 3.118 -0.735 0.184 -0.824 0.293
0.886 -0.607 -0.349 -0.735 5.582 0.150 0.294 -1.822
0.003 -0.005 -1.663 0.184 0.150 0.560 -0.068 -0.058
-1.045 0.618 0.184 -0.824 0.294 -0.068 0.256 -0.107
-0.317 0.191 0.150 0.293 -1.822 -0.058 -0.107 0.622
total augmentation occupancy for first ion, spin component: 2
0.594 -0.398 0.010 0.033 0.010 -0.000 0.022 0.007
-0.398 0.363 -0.032 -0.298 -0.091 0.003 0.014 0.005
0.010 -0.032 0.111 0.042 0.013 -0.044 -0.000 0.001
0.033 -0.298 0.042 0.624 0.156 0.001 -0.062 -0.005
0.010 -0.091 0.013 0.156 0.163 0.001 -0.004 -0.052
-0.000 0.003 -0.044 0.001 0.001 0.017 -0.001 -0.001
0.022 0.014 -0.000 -0.062 -0.004 -0.001 0.009 -0.003
0.007 0.005 0.001 -0.005 -0.052 -0.001 -0.003 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1075.45068 2612.39278 710.60500 179.17126 -675.13187 -525.30156
Hartree 1654.36820 3090.85356 1563.92588 197.75310 -544.91372 -442.47824
E(xc) -214.84544 -214.41528 -215.17187 -0.28289 -0.19494 0.09144
Local -3291.03074 -6263.77454 -2851.49031 -379.02309 1208.46011 965.56271
n-local -87.61365 -89.51829 -94.58398 1.15411 -4.52307 -3.07178
augment 13.72522 14.30953 15.29074 -0.23712 1.34341 0.62845
Kinetic 846.64109 846.62438 867.40470 1.98656 14.56613 4.35648
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.3604905 -2.5837059 -3.0756979 0.5219346 -0.3939411 -0.2125102
in kB -0.3151604 -0.3449629 -0.4106511 0.0696860 -0.0525970 -0.0283732
external PRESSURE = -0.3569248 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.375E+02 0.610E+02 0.128E+03 -.384E+02 -.616E+02 -.129E+03 0.817E+00 0.534E+00 0.616E+00 0.381E-02 0.133E-02 -.640E-03
-.409E+02 -.723E+02 0.146E+03 0.411E+02 0.721E+02 -.146E+03 -.104E+00 0.106E+00 0.346E+00 0.307E-02 0.332E-02 -.136E-02
-.305E+02 -.208E+03 -.303E+02 0.305E+02 0.208E+03 0.307E+02 0.222E-02 -.472E+00 -.514E+00 0.464E-02 0.770E-03 -.201E-02
0.154E+03 0.142E+03 -.841E+02 -.159E+03 -.144E+03 0.868E+02 0.578E+01 0.221E+01 -.270E+01 0.353E-04 -.418E-03 0.384E-03
-.202E+03 -.201E+02 0.815E+02 0.206E+03 0.239E+02 -.846E+02 -.424E+01 -.377E+01 0.319E+01 0.211E-02 0.848E-03 -.406E-03
0.171E+03 -.144E+03 0.431E+02 -.175E+03 0.149E+03 -.458E+02 0.376E+01 -.515E+01 0.275E+01 -.216E-03 0.952E-03 0.326E-03
0.214E+02 -.810E+01 0.814E+02 -.243E+02 0.748E+01 -.864E+02 0.276E+01 0.656E+00 0.492E+01 0.101E-02 0.424E-03 0.179E-03
0.277E+02 -.713E+02 0.206E+02 -.312E+02 0.754E+02 -.225E+02 0.346E+01 -.414E+01 0.190E+01 0.996E-03 -.123E-04 -.173E-03
-.360E+02 -.423E+02 -.567E+02 0.387E+02 0.431E+02 0.617E+02 -.260E+01 -.869E+00 -.501E+01 0.545E-03 0.123E-03 -.592E-03
0.858E+01 0.767E+02 -.350E+02 -.782E+01 -.819E+02 0.372E+02 -.761E+00 0.518E+01 -.217E+01 0.567E-04 -.237E-03 0.133E-03
0.455E+02 -.118E+02 -.647E+02 -.475E+02 0.152E+02 0.687E+02 0.200E+01 -.344E+01 -.398E+01 -.554E-05 -.511E-04 0.202E-03
0.660E+02 0.302E+02 0.380E+02 -.697E+02 -.306E+02 -.420E+02 0.374E+01 0.337E+00 0.410E+01 -.107E-03 -.142E-03 0.298E-04
0.425E+01 0.128E-01 0.278E+00 -.426E+01 -.131E-01 -.279E+00 0.120E-02 0.519E-03 -.198E-03 -.334E-04 0.127E-04 0.246E-05
-.548E+02 0.312E+02 0.673E+02 0.570E+02 -.338E+02 -.718E+02 -.217E+01 0.267E+01 0.444E+01 0.486E-03 -.740E-06 -.216E-03
-.843E+02 -.214E+02 -.315E+02 0.885E+02 0.231E+02 0.346E+02 -.432E+01 -.170E+01 -.322E+01 0.627E-03 0.231E-03 0.511E-04
0.869E+02 -.281E+01 0.703E+01 -.925E+02 0.137E+01 -.718E+01 0.545E+01 0.143E+01 0.160E+00 0.100E-03 0.334E-03 -.125E-04
0.215E+02 -.731E+02 -.360E+02 -.210E+02 0.778E+02 0.391E+02 -.572E+00 -.470E+01 -.309E+01 0.549E-04 0.189E-03 -.553E-04
0.171E+02 -.324E+02 0.682E+02 -.154E+02 0.335E+02 -.735E+02 -.173E+01 -.115E+01 0.524E+01 0.218E-03 0.365E-03 -.481E-04
-.109E+03 0.218E+03 -.500E+02 0.142E+03 -.234E+03 0.551E+02 -.323E+02 0.156E+02 -.513E+01 0.406E-02 0.179E-02 -.260E-03
-.185E+03 0.148E+03 -.838E+02 0.198E+03 -.168E+03 0.107E+03 -.135E+02 0.198E+02 -.227E+02 -.526E-03 -.131E-02 -.297E-02
0.117E+03 -.308E+02 -.158E+03 -.116E+03 0.229E+02 0.189E+03 -.994E+00 0.790E+01 -.307E+02 -.106E-04 0.101E-02 0.377E-03
-----------------------------------------------------------------------------------------------
0.355E+02 -.311E+02 0.516E+02 0.000E+00 0.391E-13 0.853E-13 -.355E+02 0.311E+02 -.516E+02 0.209E-01 0.953E-02 -.706E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.97433 9.33265 10.17511 -0.117379 -0.047497 -0.063194
7.46479 11.76384 9.03304 0.020022 -0.027059 0.034165
7.30164 12.89049 9.73318 0.009809 0.043920 -0.103997
4.59500 7.48253 11.53973 -0.002190 -0.033017 0.000679
8.31176 10.60480 9.47356 0.125773 -0.019484 0.072566
4.20234 11.47373 10.28867 0.055625 -0.060310 0.036792
6.93122 11.63154 8.08692 -0.045251 0.033820 -0.055211
6.64025 13.68103 9.37404 0.019289 0.053932 0.035670
7.80194 13.05674 10.69007 0.052500 -0.008514 0.002829
4.74322 6.47729 11.95922 0.002729 0.017686 -0.002423
4.20257 8.15377 12.32039 -0.009827 -0.029223 0.002699
3.85823 7.42176 10.72039 -0.033452 -0.041113 0.041903
24.64534 9.98834 9.68831 -0.000576 0.000980 0.002016
8.73031 10.08481 8.59436 0.040382 0.019945 0.034173
9.14996 10.94609 10.10432 -0.045604 0.022278 -0.035477
3.13974 11.19236 10.25788 -0.060505 -0.012722 0.015456
4.31386 12.38634 10.89121 0.009020 0.024198 0.035940
4.54446 11.68912 9.26642 -0.018572 0.007881 -0.070236
5.86146 7.94626 11.06256 -0.048631 -0.021306 0.006085
7.59522 9.63829 10.26427 0.062589 0.061924 -0.006285
4.95890 10.42918 10.89735 -0.015750 0.013680 0.015849
-----------------------------------------------------------------------------------
total drift: 0.006624 -0.015807 -0.059712
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1151516828 eV
energy without entropy= -112.1209495881 energy(sigma->0) = -112.11708432
d Force = 0.4946545E-03[-0.103E-05, 0.990E-03] d Energy = 0.5337811E-03-0.391E-04
d Force = 0.4516789E+00[ 0.454E+00, 0.449E+00] d Ewald = 0.4516792E+00-0.302E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 125( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2930876E-03 (-0.1897694E-01)
number of electron 53.9999943 magnetization 2.0000001
augmentation part 2.4503263 magnetization 0.0445842
free energy = -0.112115446609E+03 energy without entropy= -0.112121244514E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 125( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.9478046E-03 (-0.4257327E-03)
number of electron 53.9999943 magnetization 2.0000001
augmentation part 2.4499596 magnetization 0.0447000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9326
0.9326
free energy = -0.112116394413E+03 energy without entropy= -0.112122192319E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 125( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3296760E-03 (-0.1351307E-04)
number of electron 53.9999943 magnetization 2.0000001
augmentation part 2.4501272 magnetization 0.0446707
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3116
0.8547 1.7684
free energy = -0.112116724090E+03 energy without entropy= -0.112122521995E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 125( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1585612E-03 (-0.1393873E-04)
number of electron 53.9999943 magnetization 2.0000001
augmentation part 2.4503093 magnetization 0.0446726
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2237
2.1856 0.8442 0.6412
free energy = -0.112116565528E+03 energy without entropy= -0.112122363434E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 125( 5) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2736217E-03 (-0.2096626E-05)
number of electron 53.9999943 magnetization 2.0000001
augmentation part 2.4502470 magnetization 0.0446687
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1648
2.2763 0.8813 0.8813 0.6205
free energy = -0.112116839150E+03 energy without entropy= -0.112122637055E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 125( 6) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.1879606E-04 (-0.1847993E-05)
number of electron 53.9999943 magnetization 2.0000001
augmentation part 2.4501396 magnetization 0.0446750
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1579
2.4013 1.0156 1.0156 0.6375 0.7197
free energy = -0.112116820354E+03 energy without entropy= -0.112122618259E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 125( 7) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2063766E-04 (-0.2083174E-06)
number of electron 53.9999943 magnetization 2.0000001
augmentation part 2.4501561 magnetization 0.0446745
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1741
2.3730 0.9525 0.9525 1.0800 1.0800 0.6063
free energy = -0.112116840992E+03 energy without entropy= -0.112122638897E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 125( 8) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.4989908E-05 (-0.8521151E-07)
number of electron 53.9999943 magnetization 2.0000001
augmentation part 2.4501561 magnetization 0.0446745
free energy = -0.112116845982E+03 energy without entropy= -0.112122643887E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9628 2 -59.0133 3 -58.8679 4 -59.4714 5 -59.9385
6 -59.6711 7 -42.2493 8 -42.2491 9 -42.2314 10 -41.7829
11 -41.6910 12 -41.8120 13 -18.7279 14 -41.9768 15 -42.0031
16 -41.9181 17 -41.9356 18 -41.9909 19 -80.3469 20 -80.5106
21 -80.5144
E-fermi : -4.2344 XC(G=0): -0.2596 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5850 1.00000
2 -25.0398 1.00000
3 -24.8652 1.00000
4 -19.5648 1.00000
5 -17.1669 1.00000
6 -16.8241 1.00000
7 -16.5089 1.00000
8 -14.2630 1.00000
9 -12.9089 1.00000
10 -12.0714 1.00000
11 -11.9183 1.00000
12 -11.5028 1.00000
13 -11.0624 1.00000
14 -10.9565 1.00000
15 -10.8405 1.00000
16 -10.5052 1.00000
17 -10.3161 1.00000
18 -9.9100 1.00000
19 -9.3364 1.00000
20 -8.2830 1.00000
21 -7.6442 1.00000
22 -7.5360 1.00000
23 -7.4190 1.00000
24 -7.2834 1.00000
25 -6.8304 1.00000
26 -6.7465 1.00000
27 -6.4665 1.00000
28 -4.4028 1.00000
29 -1.5534 -0.00000
30 -0.5400 -0.00000
31 -0.2730 -0.00000
32 -0.1420 -0.00000
33 -0.0769 -0.00000
34 0.0419 -0.00000
35 0.1728 -0.00000
36 0.2380 -0.00000
37 0.2593 -0.00000
38 0.3073 -0.00000
39 0.3385 -0.00000
40 0.3580 -0.00000
41 0.3845 -0.00000
42 0.4030 -0.00000
43 0.4149 -0.00000
44 0.4804 -0.00000
45 0.5008 -0.00000
46 0.5290 -0.00000
47 0.5553 -0.00000
48 0.5793 -0.00000
49 0.6288 -0.00000
50 0.6600 -0.00000
51 0.6825 -0.00000
52 0.6941 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4687 1.00000
2 -24.9176 1.00000
3 -24.7621 1.00000
4 -19.5512 1.00000
5 -17.1331 1.00000
6 -16.7961 1.00000
7 -16.4836 1.00000
8 -14.2197 1.00000
9 -12.8223 1.00000
10 -12.0308 1.00000
11 -11.8784 1.00000
12 -11.4406 1.00000
13 -10.9976 1.00000
14 -10.9048 1.00000
15 -10.8102 1.00000
16 -10.4771 1.00000
17 -10.2941 1.00000
18 -9.8871 1.00000
19 -9.2642 1.00000
20 -8.0089 1.00000
21 -7.5630 1.00000
22 -7.2752 1.00000
23 -7.2000 1.00000
24 -6.7909 1.00000
25 -6.6409 1.00000
26 -6.4027 1.00000
27 -2.7790 -0.00000
28 -1.4413 -0.00000
29 -0.4780 -0.00000
30 -0.2198 -0.00000
31 -0.0907 -0.00000
32 0.0199 -0.00000
33 0.1110 -0.00000
34 0.2042 -0.00000
35 0.2898 -0.00000
36 0.3185 -0.00000
37 0.3795 -0.00000
38 0.4011 -0.00000
39 0.4435 -0.00000
40 0.4758 -0.00000
41 0.5021 -0.00000
42 0.5217 -0.00000
43 0.5261 -0.00000
44 0.5631 -0.00000
45 0.5866 -0.00000
46 0.6304 -0.00000
47 0.6506 -0.00000
48 0.6734 -0.00000
49 0.7195 -0.00000
50 0.7526 -0.00000
51 0.7540 -0.00000
52 0.7953 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.680 27.464 0.001 -0.003 0.001 0.001 -0.005 0.002
27.464 38.333 0.001 -0.004 0.002 0.002 -0.006 0.003
0.001 0.001 4.364 0.000 0.000 8.142 0.000 0.000
-0.003 -0.004 0.000 4.369 0.002 0.000 8.150 0.003
0.001 0.002 0.000 0.002 4.364 0.000 0.003 8.142
0.001 0.002 8.142 0.000 0.000 15.200 0.000 0.000
-0.005 -0.006 0.000 8.150 0.003 0.000 15.215 0.006
0.002 0.003 0.000 0.003 8.142 0.000 0.006 15.200
pseudopotential strength for first ion, spin component: 2
19.611 27.370 0.003 0.020 0.008 0.006 0.038 0.015
27.370 38.202 0.004 0.028 0.011 0.008 0.053 0.021
0.003 0.004 4.340 -0.001 -0.001 8.098 -0.002 -0.002
0.020 0.028 -0.001 4.330 -0.003 -0.002 8.079 -0.006
0.008 0.011 -0.001 -0.003 4.341 -0.002 -0.006 8.099
0.006 0.008 8.098 -0.002 -0.002 15.118 -0.004 -0.003
0.038 0.053 -0.002 8.079 -0.006 -0.004 15.083 -0.011
0.015 0.021 -0.002 -0.006 8.099 -0.003 -0.011 15.119
total augmentation occupancy for first ion, spin component: 1
10.173 -5.308 0.022 2.893 0.881 0.005 -1.044 -0.315
-5.308 3.093 -0.017 -1.944 -0.605 -0.006 0.618 0.190
0.022 -0.017 5.152 -0.487 -0.347 -1.659 0.185 0.149
2.893 -1.944 -0.487 3.118 -0.734 0.185 -0.824 0.292
0.881 -0.605 -0.347 -0.734 5.551 0.149 0.294 -1.811
0.005 -0.006 -1.659 0.185 0.149 0.558 -0.068 -0.058
-1.044 0.618 0.185 -0.824 0.294 -0.068 0.256 -0.106
-0.315 0.190 0.149 0.292 -1.811 -0.058 -0.106 0.617
total augmentation occupancy for first ion, spin component: 2
0.594 -0.398 0.010 0.033 0.009 -0.000 0.022 0.007
-0.398 0.363 -0.033 -0.298 -0.091 0.003 0.015 0.005
0.010 -0.033 0.111 0.042 0.014 -0.044 -0.000 0.001
0.033 -0.298 0.042 0.624 0.157 0.001 -0.062 -0.005
0.009 -0.091 0.014 0.157 0.163 0.001 -0.004 -0.052
-0.000 0.003 -0.044 0.001 0.001 0.017 -0.001 -0.001
0.022 0.015 -0.000 -0.062 -0.004 -0.001 0.009 -0.003
0.007 0.005 0.001 -0.005 -0.052 -0.001 -0.003 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1074.22759 2612.59778 710.41883 179.95484 -674.99501 -525.52301
Hartree 1653.65553 3090.72026 1563.55069 198.22379 -544.89674 -442.75625
E(xc) -214.84977 -214.41960 -215.17914 -0.28241 -0.19492 0.09120
Local -3289.11447 -6263.76086 -2850.92839 -380.23321 1208.35266 966.08867
n-local -87.68899 -89.55236 -94.59908 1.15817 -4.52623 -3.07088
augment 13.72592 14.30861 15.28845 -0.23966 1.34192 0.62643
Kinetic 846.67383 846.64651 867.48372 1.96047 14.58346 4.36277
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.4262317 -2.5155026 -3.0207716 0.5419740 -0.3348684 -0.1810678
in kB -0.3239378 -0.3358568 -0.4033176 0.0723615 -0.0447099 -0.0241752
external PRESSURE = -0.3543707 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.375E+02 0.610E+02 0.129E+03 -.385E+02 -.616E+02 -.129E+03 0.885E+00 0.565E+00 0.626E+00 0.128E-02 -.474E-03 -.320E-03
-.411E+02 -.718E+02 0.146E+03 0.413E+02 0.716E+02 -.146E+03 -.118E+00 0.880E-01 0.337E+00 0.958E-03 -.138E-03 -.222E-03
-.303E+02 -.208E+03 -.303E+02 0.303E+02 0.208E+03 0.307E+02 0.298E-01 -.440E+00 -.482E+00 0.129E-02 0.332E-03 -.388E-03
0.154E+03 0.142E+03 -.841E+02 -.159E+03 -.144E+03 0.868E+02 0.577E+01 0.222E+01 -.270E+01 0.478E-03 -.458E-03 -.277E-03
-.202E+03 -.203E+02 0.813E+02 0.206E+03 0.241E+02 -.844E+02 -.429E+01 -.376E+01 0.316E+01 0.104E-02 -.993E-03 0.535E-03
0.171E+03 -.144E+03 0.432E+02 -.175E+03 0.149E+03 -.460E+02 0.375E+01 -.514E+01 0.273E+01 0.589E-03 -.637E-03 0.441E-05
0.215E+02 -.808E+01 0.814E+02 -.243E+02 0.745E+01 -.863E+02 0.277E+01 0.656E+00 0.491E+01 0.172E-03 -.923E-04 -.103E-03
0.276E+02 -.713E+02 0.205E+02 -.310E+02 0.755E+02 -.224E+02 0.345E+01 -.416E+01 0.189E+01 0.263E-03 0.128E-03 -.101E-03
-.360E+02 -.422E+02 -.567E+02 0.387E+02 0.431E+02 0.617E+02 -.260E+01 -.863E+00 -.500E+01 0.283E-03 0.288E-04 -.173E-04
0.858E+01 0.768E+02 -.351E+02 -.781E+01 -.820E+02 0.372E+02 -.760E+00 0.519E+01 -.218E+01 0.109E-03 -.176E-03 -.580E-05
0.456E+02 -.118E+02 -.647E+02 -.476E+02 0.152E+02 0.687E+02 0.201E+01 -.344E+01 -.398E+01 0.430E-04 -.690E-04 0.517E-04
0.660E+02 0.303E+02 0.380E+02 -.698E+02 -.307E+02 -.421E+02 0.375E+01 0.337E+00 0.410E+01 0.146E-04 -.113E-03 -.145E-03
0.425E+01 0.127E-01 0.278E+00 -.426E+01 -.130E-01 -.279E+00 0.119E-02 0.513E-03 -.203E-03 -.196E-04 -.359E-05 0.249E-05
-.550E+02 0.311E+02 0.673E+02 0.572E+02 -.338E+02 -.717E+02 -.218E+01 0.267E+01 0.445E+01 0.170E-03 -.169E-03 0.576E-04
-.843E+02 -.214E+02 -.317E+02 0.886E+02 0.231E+02 0.349E+02 -.433E+01 -.171E+01 -.324E+01 0.185E-03 -.179E-03 0.384E-04
0.869E+02 -.292E+01 0.700E+01 -.924E+02 0.150E+01 -.714E+01 0.545E+01 0.141E+01 0.159E+00 0.529E-04 -.104E-03 -.321E-04
0.214E+02 -.731E+02 -.359E+02 -.209E+02 0.778E+02 0.390E+02 -.579E+00 -.470E+01 -.309E+01 0.102E-03 -.604E-04 0.284E-05
0.171E+02 -.323E+02 0.681E+02 -.154E+02 0.335E+02 -.734E+02 -.172E+01 -.115E+01 0.522E+01 0.162E-03 -.126E-03 -.672E-04
-.110E+03 0.218E+03 -.501E+02 0.142E+03 -.233E+03 0.552E+02 -.324E+02 0.155E+02 -.518E+01 0.191E-02 -.239E-03 -.830E-03
-.184E+03 0.148E+03 -.832E+02 0.197E+03 -.168E+03 0.106E+03 -.133E+02 0.198E+02 -.227E+02 0.154E-02 -.876E-03 -.274E-03
0.116E+03 -.307E+02 -.158E+03 -.115E+03 0.227E+02 0.189E+03 -.108E+01 0.793E+01 -.308E+02 0.616E-03 -.420E-03 -.435E-03
-----------------------------------------------------------------------------------------------
0.355E+02 -.311E+02 0.517E+02 0.284E-13 -.320E-13 -.284E-13 -.355E+02 0.311E+02 -.518E+02 0.112E-01 -.484E-02 -.252E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.97152 9.33107 10.17348 -0.077834 -0.021585 -0.039287
7.46623 11.76601 9.03211 0.036973 -0.121939 -0.001700
7.30320 12.89169 9.73089 0.027020 0.113707 -0.033202
4.59522 7.48142 11.54000 -0.008002 -0.019043 0.011792
8.31293 10.60486 9.47432 0.037373 0.011909 0.030039
4.20117 11.47208 10.28973 0.041038 -0.024617 -0.003426
6.93155 11.63328 8.08661 -0.037843 0.028400 -0.058278
6.64477 13.68524 9.37323 0.010954 0.045838 0.026485
7.80402 13.05717 10.68814 0.047996 -0.009111 -0.006137
4.74298 6.47717 11.95993 0.009426 -0.006429 0.004651
4.20235 8.15241 12.32004 -0.013714 -0.019221 0.015332
3.85848 7.42072 10.72180 -0.049843 -0.045531 0.019090
24.64533 9.98841 9.68837 -0.000688 0.000956 0.001978
8.73301 10.08572 8.59611 0.046869 0.014132 0.016734
9.14794 10.94541 10.10608 0.002330 0.042072 0.002635
3.13729 11.19292 10.25917 -0.040751 -0.013845 0.017815
4.31405 12.38512 10.89193 0.006197 0.019876 0.027943
4.54286 11.68746 9.26591 -0.030118 0.000804 -0.033631
5.86085 7.94571 11.06308 -0.030236 -0.013708 -0.007656
7.59368 9.63875 10.26174 0.017982 0.039375 0.001924
4.95708 10.42835 10.89830 0.004871 -0.022039 0.006899
-----------------------------------------------------------------------------------
total drift: 0.009031 -0.015405 -0.058951
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1168459815 eV
energy without entropy= -112.1226438869 energy(sigma->0) = -112.11877862
d Force = 0.1665640E-02[ 0.125E-02, 0.208E-02] d Energy = 0.1694299E-02-0.287E-04
d Force = 0.1204308E+01[ 0.121E+01, 0.120E+01] d Ewald = 0.1204307E+01 0.961E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001694 1 .order -0.001666 -0.002079 -0.001252
(g-gl).g = 0.574E-02 g.g = 0.555E-02 gl.gl = 0.111E-01
g(Force) = 0.555E-02 g(Stress)= 0.000E+00 ortho =-0.463E-05
gamma = 0.51750
trial = 0.37482
opt step = 0.94266 (harmonic = 0.94266) maximal distance =0.01138981
next E = -112.117766 (d E = -0.00261)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 126( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.1399818E-02 (-0.4354975E-01)
number of electron 53.9999933 magnetization 2.0000001
augmentation part 2.4509604 magnetization 0.0446805
free energy = -0.112115441174E+03 energy without entropy= -0.112121239079E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 126( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1667273E-02 (-0.9743143E-03)
number of electron 53.9999933 magnetization 2.0000001
augmentation part 2.4504271 magnetization 0.0448596
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9343
0.9343
free energy = -0.112117108447E+03 energy without entropy= -0.112122906352E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 126( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5036878E-03 (-0.3145884E-04)
number of electron 53.9999933 magnetization 2.0000000
augmentation part 2.4506667 magnetization 0.0448230
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3223
0.8596 1.7850
free energy = -0.112117612135E+03 energy without entropy= -0.112123410040E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 126( 4) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.2408723E-03 (-0.3203746E-04)
number of electron 53.9999933 magnetization 2.0000000
augmentation part 2.4509281 magnetization 0.0448263
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2261
2.1862 0.8461 0.6460
free energy = -0.112117371262E+03 energy without entropy= -0.112123169168E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 126( 5) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4430802E-03 (-0.5200960E-05)
number of electron 53.9999933 magnetization 2.0000000
augmentation part 2.4508166 magnetization 0.0448177
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1582
2.2820 0.8646 0.8646 0.6218
free energy = -0.112117814343E+03 energy without entropy= -0.112123612248E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 126( 6) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) : 0.3478129E-04 (-0.3435949E-05)
number of electron 53.9999933 magnetization 2.0000000
augmentation part 2.4506933 magnetization 0.0448248
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1545
2.3942 1.0180 1.0180 0.6364 0.7060
free energy = -0.112117779561E+03 energy without entropy= -0.112123577467E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 126( 7) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.3714738E-04 (-0.3037944E-06)
number of electron 53.9999933 magnetization 2.0000000
augmentation part 2.4507094 magnetization 0.0448245
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1675
2.3735 0.9412 0.9412 1.0731 1.0731 0.6029
free energy = -0.112117816709E+03 energy without entropy= -0.112123614614E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 126( 8) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.5220566E-05 (-0.1614709E-06)
number of electron 53.9999933 magnetization 2.0000000
augmentation part 2.4507094 magnetization 0.0448245
free energy = -0.112117821929E+03 energy without entropy= -0.112123619835E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9741 2 -59.0086 3 -58.8616 4 -59.4681 5 -59.9349
6 -59.6706 7 -42.2443 8 -42.2484 9 -42.2165 10 -41.7932
11 -41.6937 12 -41.8233 13 -18.9053 14 -41.9823 15 -42.0297
16 -41.9055 17 -41.9251 18 -41.9703 19 -80.3528 20 -80.5080
21 -80.5167
E-fermi : -4.2509 XC(G=0): -0.2583 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5874 1.00000
2 -25.0422 1.00000
3 -24.8756 1.00000
4 -19.5628 1.00000
5 -17.1676 1.00000
6 -16.8142 1.00000
7 -16.5131 1.00000
8 -14.2588 1.00000
9 -12.9165 1.00000
10 -12.0706 1.00000
11 -11.9186 1.00000
12 -11.5073 1.00000
13 -11.0646 1.00000
14 -10.9571 1.00000
15 -10.8375 1.00000
16 -10.5076 1.00000
17 -10.3233 1.00000
18 -9.9220 1.00000
19 -9.3202 1.00000
20 -8.2802 1.00000
21 -7.6379 1.00000
22 -7.5359 1.00000
23 -7.4165 1.00000
24 -7.2829 1.00000
25 -6.8346 1.00000
26 -6.7445 1.00000
27 -6.4621 1.00000
28 -4.4193 1.00000
29 -1.5354 -0.00000
30 -0.5357 -0.00000
31 -0.2698 -0.00000
32 -0.1404 -0.00000
33 -0.0734 -0.00000
34 0.0440 -0.00000
35 0.1705 -0.00000
36 0.2351 -0.00000
37 0.2575 -0.00000
38 0.3103 -0.00000
39 0.3390 -0.00000
40 0.3585 -0.00000
41 0.3898 -0.00000
42 0.4014 -0.00000
43 0.4188 -0.00000
44 0.4796 -0.00000
45 0.5038 -0.00000
46 0.5276 -0.00000
47 0.5555 -0.00000
48 0.5749 -0.00000
49 0.6268 -0.00000
50 0.6558 -0.00000
51 0.6815 -0.00000
52 0.6960 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4711 1.00000
2 -24.9196 1.00000
3 -24.7721 1.00000
4 -19.5492 1.00000
5 -17.1337 1.00000
6 -16.7860 1.00000
7 -16.4878 1.00000
8 -14.2157 1.00000
9 -12.8295 1.00000
10 -12.0296 1.00000
11 -11.8787 1.00000
12 -11.4446 1.00000
13 -10.9997 1.00000
14 -10.9051 1.00000
15 -10.8073 1.00000
16 -10.4791 1.00000
17 -10.3013 1.00000
18 -9.8993 1.00000
19 -9.2477 1.00000
20 -8.0044 1.00000
21 -7.5582 1.00000
22 -7.2725 1.00000
23 -7.1986 1.00000
24 -6.7951 1.00000
25 -6.6387 1.00000
26 -6.3985 1.00000
27 -2.7949 -0.00000
28 -1.4268 -0.00000
29 -0.4716 -0.00000
30 -0.2179 -0.00000
31 -0.0848 -0.00000
32 0.0256 -0.00000
33 0.1109 -0.00000
34 0.2070 -0.00000
35 0.2909 -0.00000
36 0.3202 -0.00000
37 0.3818 -0.00000
38 0.4057 -0.00000
39 0.4407 -0.00000
40 0.4814 -0.00000
41 0.5024 -0.00000
42 0.5244 -0.00000
43 0.5281 -0.00000
44 0.5632 -0.00000
45 0.5888 -0.00000
46 0.6360 -0.00000
47 0.6500 -0.00000
48 0.6768 -0.00000
49 0.7189 -0.00000
50 0.7508 -0.00000
51 0.7551 -0.00000
52 0.7994 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.681 27.465 0.001 -0.003 0.001 0.001 -0.005 0.002
27.465 38.334 0.001 -0.004 0.002 0.002 -0.007 0.003
0.001 0.001 4.364 0.000 0.000 8.142 0.000 0.000
-0.003 -0.004 0.000 4.369 0.002 0.000 8.150 0.003
0.001 0.002 0.000 0.002 4.364 0.000 0.003 8.142
0.001 0.002 8.142 0.000 0.000 15.200 0.000 0.000
-0.005 -0.007 0.000 8.150 0.003 0.000 15.215 0.006
0.002 0.003 0.000 0.003 8.142 0.000 0.006 15.200
pseudopotential strength for first ion, spin component: 2
19.612 27.371 0.003 0.020 0.008 0.006 0.038 0.015
27.371 38.203 0.004 0.028 0.011 0.008 0.052 0.021
0.003 0.004 4.340 -0.001 -0.001 8.098 -0.003 -0.002
0.020 0.028 -0.001 4.330 -0.003 -0.003 8.079 -0.006
0.008 0.011 -0.001 -0.003 4.341 -0.002 -0.006 8.098
0.006 0.008 8.098 -0.003 -0.002 15.118 -0.005 -0.003
0.038 0.052 -0.003 8.079 -0.006 -0.005 15.083 -0.011
0.015 0.021 -0.002 -0.006 8.098 -0.003 -0.011 15.119
total augmentation occupancy for first ion, spin component: 1
10.121 -5.277 0.014 2.891 0.873 0.009 -1.044 -0.311
-5.277 3.076 -0.013 -1.943 -0.602 -0.008 0.617 0.188
0.014 -0.013 5.133 -0.491 -0.344 -1.652 0.187 0.148
2.891 -1.943 -0.491 3.120 -0.732 0.186 -0.825 0.292
0.873 -0.602 -0.344 -0.732 5.503 0.148 0.293 -1.793
0.009 -0.008 -1.652 0.186 0.148 0.556 -0.069 -0.058
-1.044 0.617 0.187 -0.825 0.293 -0.069 0.256 -0.106
-0.311 0.188 0.148 0.292 -1.793 -0.058 -0.106 0.611
total augmentation occupancy for first ion, spin component: 2
0.593 -0.397 0.010 0.034 0.009 -0.000 0.022 0.007
-0.397 0.363 -0.033 -0.299 -0.091 0.003 0.015 0.005
0.010 -0.033 0.112 0.043 0.014 -0.044 -0.000 0.001
0.034 -0.299 0.043 0.625 0.158 0.000 -0.063 -0.005
0.009 -0.091 0.014 0.158 0.163 0.001 -0.005 -0.052
-0.000 0.003 -0.044 0.000 0.001 0.017 -0.001 -0.001
0.022 0.015 -0.000 -0.063 -0.005 -0.001 0.009 -0.003
0.007 0.005 0.001 -0.005 -0.052 -0.001 -0.003 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1072.37752 2612.89460 710.14067 181.14026 -674.77759 -525.84489
Hartree 1652.57447 3090.51231 1562.98606 198.93699 -544.86964 -443.16982
E(xc) -214.85627 -214.42601 -215.19002 -0.28163 -0.19486 0.09080
Local -3286.21282 -6263.71878 -2850.08398 -382.06619 1208.18129 966.86545
n-local -87.78904 -89.60204 -94.62262 1.16462 -4.52587 -3.06385
augment 13.72690 14.30737 15.28507 -0.24355 1.33950 0.62329
Kinetic 846.72053 846.67888 867.60279 1.91976 14.60931 4.37134
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5145620 -2.4095122 -2.9378865 0.5702624 -0.2378627 -0.1276754
in kB -0.3357312 -0.3217055 -0.3922513 0.0761385 -0.0317582 -0.0170466
external PRESSURE = -0.3498960 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.376E+02 0.609E+02 0.129E+03 -.386E+02 -.615E+02 -.130E+03 0.984E+00 0.611E+00 0.639E+00 0.122E-02 -.110E-02 -.408E-03
-.414E+02 -.712E+02 0.146E+03 0.416E+02 0.708E+02 -.146E+03 -.136E+00 0.576E-01 0.323E+00 0.943E-03 -.725E-03 -.210E-03
-.300E+02 -.208E+03 -.302E+02 0.300E+02 0.208E+03 0.308E+02 0.712E-01 -.391E+00 -.432E+00 0.144E-02 0.124E-03 -.464E-03
0.153E+03 0.142E+03 -.842E+02 -.159E+03 -.144E+03 0.869E+02 0.577E+01 0.224E+01 -.269E+01 0.466E-03 -.858E-03 -.489E-03
-.202E+03 -.206E+02 0.810E+02 0.206E+03 0.244E+02 -.841E+02 -.436E+01 -.375E+01 0.311E+01 0.943E-03 -.183E-02 0.826E-03
0.171E+03 -.144E+03 0.434E+02 -.175E+03 0.149E+03 -.462E+02 0.374E+01 -.512E+01 0.271E+01 0.732E-03 -.149E-02 0.742E-04
0.216E+02 -.804E+01 0.813E+02 -.244E+02 0.740E+01 -.862E+02 0.278E+01 0.657E+00 0.490E+01 0.109E-03 -.263E-03 -.147E-03
0.274E+02 -.715E+02 0.204E+02 -.308E+02 0.757E+02 -.223E+02 0.342E+01 -.418E+01 0.187E+01 0.264E-03 0.127E-03 -.133E-03
-.360E+02 -.421E+02 -.567E+02 0.387E+02 0.430E+02 0.616E+02 -.259E+01 -.854E+00 -.499E+01 0.321E-03 -.295E-04 -.155E-05
0.858E+01 0.768E+02 -.351E+02 -.780E+01 -.821E+02 0.373E+02 -.758E+00 0.521E+01 -.219E+01 0.113E-03 -.203E-03 -.698E-04
0.456E+02 -.118E+02 -.647E+02 -.477E+02 0.152E+02 0.687E+02 0.202E+01 -.345E+01 -.399E+01 0.542E-04 -.178E-03 0.182E-05
0.661E+02 0.303E+02 0.380E+02 -.699E+02 -.307E+02 -.421E+02 0.377E+01 0.337E+00 0.411E+01 0.501E-04 -.192E-03 -.197E-03
0.426E+01 0.124E-01 0.278E+00 -.426E+01 -.127E-01 -.279E+00 0.119E-02 0.506E-03 -.205E-03 -.298E-04 -.128E-04 0.193E-05
-.551E+02 0.311E+02 0.672E+02 0.574E+02 -.338E+02 -.716E+02 -.220E+01 0.268E+01 0.445E+01 0.113E-03 -.327E-03 0.998E-04
-.843E+02 -.214E+02 -.320E+02 0.887E+02 0.232E+02 0.354E+02 -.436E+01 -.173E+01 -.329E+01 0.161E-03 -.332E-03 0.497E-04
0.868E+02 -.310E+01 0.694E+01 -.923E+02 0.170E+01 -.708E+01 0.544E+01 0.138E+01 0.158E+00 0.953E-04 -.272E-03 -.399E-04
0.213E+02 -.731E+02 -.359E+02 -.207E+02 0.778E+02 0.390E+02 -.589E+00 -.469E+01 -.308E+01 0.927E-04 -.220E-03 0.550E-05
0.171E+02 -.323E+02 0.681E+02 -.155E+02 0.334E+02 -.732E+02 -.171E+01 -.114E+01 0.519E+01 0.161E-03 -.326E-03 -.633E-04
-.110E+03 0.217E+03 -.502E+02 0.143E+03 -.233E+03 0.554E+02 -.325E+02 0.154E+02 -.525E+01 0.193E-02 -.898E-03 -.116E-02
-.183E+03 0.148E+03 -.823E+02 0.196E+03 -.168E+03 0.105E+03 -.131E+02 0.199E+02 -.227E+02 0.120E-02 -.190E-02 -.371E-03
0.116E+03 -.305E+02 -.158E+03 -.115E+03 0.224E+02 0.189E+03 -.121E+01 0.797E+01 -.309E+02 0.570E-03 -.143E-02 -.608E-03
-----------------------------------------------------------------------------------------------
0.355E+02 -.312E+02 0.520E+02 0.853E-13 0.497E-13 -.853E-13 -.355E+02 0.312E+02 -.520E+02 0.109E-01 -.123E-01 -.330E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.96727 9.32867 10.17103 -0.020841 0.016542 -0.006703
7.46842 11.76930 9.03070 0.065496 -0.269388 -0.056824
7.30556 12.89350 9.72743 0.052644 0.223395 0.076278
4.59555 7.47975 11.54042 -0.016036 0.002434 0.028521
8.31471 10.60496 9.47548 -0.097767 0.058624 -0.037379
4.19939 11.46959 10.29133 0.015989 0.029540 -0.058653
6.93204 11.63591 8.08616 -0.026547 0.020113 -0.063634
6.65163 13.69163 9.37199 -0.001545 0.033252 0.012773
7.80717 13.05781 10.68520 0.041554 -0.009766 -0.019308
4.74262 6.47699 11.96101 0.019937 -0.043175 0.015463
4.20202 8.15034 12.31951 -0.019304 -0.003904 0.034451
3.85886 7.41913 10.72395 -0.074640 -0.052173 -0.015843
24.64531 9.98850 9.68845 -0.000518 0.001019 0.001805
8.73711 10.08710 8.59877 0.057028 0.005746 -0.009065
9.14488 10.94437 10.10874 0.075273 0.072158 0.060939
3.13358 11.19377 10.26113 -0.010732 -0.015665 0.021387
4.31434 12.38328 10.89304 0.002300 0.013641 0.015781
4.54045 11.68495 9.26513 -0.046893 -0.009683 0.020988
5.85991 7.94487 11.06387 -0.002062 -0.002339 -0.028602
7.59135 9.63946 10.25790 -0.049567 0.006417 0.013185
4.95434 10.42709 10.89975 0.036232 -0.076789 -0.005561
-----------------------------------------------------------------------------------
total drift: 0.005331 -0.016681 -0.055090
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1178219292 eV
energy without entropy= -112.1236198346 energy(sigma->0) = -112.11975456
d Force = 0.9645430E-03[ 0.318E-04, 0.190E-02] d Energy = 0.9759477E-03-0.114E-04
d Force = 0.1831399E+01[ 0.184E+01, 0.183E+01] d Ewald = 0.1831395E+01 0.336E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 127( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2224224E-03 (-0.8162973E-02)
number of electron 53.9999930 magnetization 2.0000000
augmentation part 2.4505368 magnetization 0.0448314
free energy = -0.112118039131E+03 energy without entropy= -0.112123837036E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 127( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.5965534E-03 (-0.1759588E-03)
number of electron 53.9999930 magnetization 2.0000000
augmentation part 2.4503219 magnetization 0.0448844
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9157
0.9157
free energy = -0.112118635684E+03 energy without entropy= -0.112124433590E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 127( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2478030E-03 (-0.6123998E-05)
number of electron 53.9999930 magnetization 2.0000000
augmentation part 2.4504100 magnetization 0.0448714
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2519
0.8838 1.6200
free energy = -0.112118883487E+03 energy without entropy= -0.112124681393E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 127( 4) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.1393103E-03 (-0.4973607E-05)
number of electron 53.9999930 magnetization 2.0000000
augmentation part 2.4505322 magnetization 0.0448759
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2298
2.1002 0.9383 0.6508
free energy = -0.112118744177E+03 energy without entropy= -0.112124542083E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 127( 5) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2081567E-03 (-0.7279499E-06)
number of electron 53.9999930 magnetization 2.0000000
augmentation part 2.4505039 magnetization 0.0448714
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2224
2.2819 0.9935 0.9935 0.6205
free energy = -0.112118952334E+03 energy without entropy= -0.112124750239E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 127( 6) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) : 0.9832791E-05 (-0.6670726E-06)
number of electron 53.9999930 magnetization 2.0000000
augmentation part 2.4505039 magnetization 0.0448714
free energy = -0.112118942501E+03 energy without entropy= -0.112124740406E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9767 2 -59.0108 3 -58.8623 4 -59.4669 5 -59.9354
6 -59.6721 7 -42.2426 8 -42.2548 9 -42.2177 10 -41.7951
11 -41.6951 12 -41.8240 13 -17.2961 14 -41.9822 15 -42.0315
16 -41.9000 17 -41.9213 18 -41.9693 19 -80.3541 20 -80.5052
21 -80.5188
E-fermi : -4.2563 XC(G=0): -0.2584 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5872 1.00000
2 -25.0412 1.00000
3 -24.8772 1.00000
4 -19.5561 1.00000
5 -17.1666 1.00000
6 -16.8121 1.00000
7 -16.5140 1.00000
8 -14.2610 1.00000
9 -12.9181 1.00000
10 -12.0703 1.00000
11 -11.9180 1.00000
12 -11.5069 1.00000
13 -11.0647 1.00000
14 -10.9571 1.00000
15 -10.8347 1.00000
16 -10.5075 1.00000
17 -10.3245 1.00000
18 -9.9193 1.00000
19 -9.3176 1.00000
20 -8.2835 1.00000
21 -7.6386 1.00000
22 -7.5359 1.00000
23 -7.4178 1.00000
24 -7.2816 1.00000
25 -6.8278 1.00000
26 -6.7435 1.00000
27 -6.4606 1.00000
28 -4.4247 1.00000
29 -1.5429 -0.00000
30 -0.5366 -0.00000
31 -0.2712 -0.00000
32 -0.1405 -0.00000
33 -0.0732 -0.00000
34 0.0443 -0.00000
35 0.1726 -0.00000
36 0.2344 -0.00000
37 0.2576 -0.00000
38 0.3085 -0.00000
39 0.3418 -0.00000
40 0.3593 -0.00000
41 0.3878 -0.00000
42 0.4036 -0.00000
43 0.4194 -0.00000
44 0.4797 -0.00000
45 0.5059 -0.00000
46 0.5255 -0.00000
47 0.5568 -0.00000
48 0.5759 -0.00000
49 0.6251 -0.00000
50 0.6544 -0.00000
51 0.6838 -0.00000
52 0.6946 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4708 1.00000
2 -24.9185 1.00000
3 -24.7736 1.00000
4 -19.5425 1.00000
5 -17.1327 1.00000
6 -16.7839 1.00000
7 -16.4887 1.00000
8 -14.2180 1.00000
9 -12.8310 1.00000
10 -12.0291 1.00000
11 -11.8782 1.00000
12 -11.4440 1.00000
13 -10.9997 1.00000
14 -10.9050 1.00000
15 -10.8046 1.00000
16 -10.4790 1.00000
17 -10.3025 1.00000
18 -9.8971 1.00000
19 -9.2452 1.00000
20 -8.0076 1.00000
21 -7.5583 1.00000
22 -7.2738 1.00000
23 -7.1969 1.00000
24 -6.7883 1.00000
25 -6.6379 1.00000
26 -6.3969 1.00000
27 -2.8004 -0.00000
28 -1.4350 -0.00000
29 -0.4738 -0.00000
30 -0.2175 -0.00000
31 -0.0853 -0.00000
32 0.0254 -0.00000
33 0.1114 -0.00000
34 0.2046 -0.00000
35 0.2917 -0.00000
36 0.3192 -0.00000
37 0.3840 -0.00000
38 0.4078 -0.00000
39 0.4399 -0.00000
40 0.4815 -0.00000
41 0.5013 -0.00000
42 0.5237 -0.00000
43 0.5293 -0.00000
44 0.5619 -0.00000
45 0.5861 -0.00000
46 0.6362 -0.00000
47 0.6500 -0.00000
48 0.6756 -0.00000
49 0.7166 -0.00000
50 0.7489 -0.00000
51 0.7527 -0.00000
52 0.8007 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.681 27.466 0.001 -0.003 0.001 0.001 -0.005 0.002
27.466 38.335 0.001 -0.004 0.002 0.002 -0.007 0.003
0.001 0.001 4.364 0.000 0.000 8.142 0.000 0.000
-0.003 -0.004 0.000 4.369 0.002 0.000 8.150 0.003
0.001 0.002 0.000 0.002 4.364 0.000 0.003 8.142
0.001 0.002 8.142 0.000 0.000 15.200 0.000 0.000
-0.005 -0.007 0.000 8.150 0.003 0.000 15.215 0.006
0.002 0.003 0.000 0.003 8.142 0.000 0.006 15.200
pseudopotential strength for first ion, spin component: 2
19.612 27.371 0.003 0.020 0.008 0.006 0.037 0.015
27.371 38.203 0.004 0.028 0.011 0.008 0.052 0.021
0.003 0.004 4.340 -0.001 -0.001 8.098 -0.003 -0.002
0.020 0.028 -0.001 4.330 -0.003 -0.003 8.079 -0.006
0.008 0.011 -0.001 -0.003 4.341 -0.002 -0.006 8.098
0.006 0.008 8.098 -0.003 -0.002 15.117 -0.005 -0.003
0.037 0.052 -0.003 8.079 -0.006 -0.005 15.083 -0.011
0.015 0.021 -0.002 -0.006 8.098 -0.003 -0.011 15.119
total augmentation occupancy for first ion, spin component: 1
10.109 -5.270 0.015 2.893 0.868 0.008 -1.044 -0.309
-5.270 3.072 -0.013 -1.944 -0.600 -0.008 0.618 0.187
0.015 -0.013 5.129 -0.491 -0.345 -1.650 0.187 0.149
2.893 -1.944 -0.491 3.122 -0.733 0.186 -0.826 0.292
0.868 -0.600 -0.345 -0.733 5.490 0.148 0.293 -1.788
0.008 -0.008 -1.650 0.186 0.148 0.555 -0.069 -0.058
-1.044 0.618 0.187 -0.826 0.293 -0.069 0.256 -0.106
-0.309 0.187 0.149 0.292 -1.788 -0.058 -0.106 0.609
total augmentation occupancy for first ion, spin component: 2
0.593 -0.397 0.010 0.034 0.009 -0.000 0.022 0.007
-0.397 0.363 -0.033 -0.299 -0.091 0.003 0.015 0.005
0.010 -0.033 0.112 0.043 0.014 -0.044 -0.000 0.001
0.034 -0.299 0.043 0.625 0.158 0.000 -0.063 -0.005
0.009 -0.091 0.014 0.158 0.163 0.001 -0.005 -0.052
-0.000 0.003 -0.044 0.000 0.001 0.017 -0.001 -0.001
0.022 0.015 -0.000 -0.063 -0.005 -0.001 0.009 -0.003
0.007 0.005 0.001 -0.005 -0.052 -0.001 -0.003 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1071.53472 2612.77263 710.01299 181.57695 -675.11158 -525.89739
Hartree 1651.92141 3090.34956 1562.73902 199.33626 -544.88150 -443.33066
E(xc) -214.84623 -214.41661 -215.18205 -0.28125 -0.19630 0.09109
Local -3284.69362 -6263.46617 -2849.71947 -382.90584 1208.42298 967.10312
n-local -87.80498 -89.59813 -94.60985 1.16139 -4.51907 -3.06592
augment 13.72832 14.30792 15.28378 -0.24492 1.33970 0.62232
Kinetic 846.65784 846.61501 867.57382 1.91861 14.64895 4.36954
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5583808 -2.4916421 -2.9576078 0.5611921 -0.2968099 -0.1078969
in kB -0.3415816 -0.3326710 -0.3948843 0.0749274 -0.0396285 -0.0144058
external PRESSURE = -0.3563790 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.376E+02 0.609E+02 0.130E+03 -.386E+02 -.615E+02 -.130E+03 0.103E+01 0.607E+00 0.632E+00 0.242E-02 -.103E-02 -.806E-03
-.414E+02 -.714E+02 0.145E+03 0.416E+02 0.711E+02 -.146E+03 -.155E+00 0.103E+00 0.336E+00 0.182E-02 -.135E-02 -.155E-02
-.299E+02 -.208E+03 -.299E+02 0.299E+02 0.208E+03 0.304E+02 0.881E-01 -.429E+00 -.439E+00 0.241E-02 0.269E-02 -.465E-03
0.153E+03 0.142E+03 -.842E+02 -.159E+03 -.144E+03 0.869E+02 0.576E+01 0.225E+01 -.270E+01 0.231E-03 -.102E-02 -.415E-04
-.202E+03 -.206E+02 0.807E+02 0.206E+03 0.244E+02 -.839E+02 -.437E+01 -.375E+01 0.310E+01 0.109E-04 -.265E-02 0.160E-02
0.171E+03 -.144E+03 0.435E+02 -.175E+03 0.149E+03 -.462E+02 0.373E+01 -.512E+01 0.271E+01 -.122E-02 0.417E-03 -.955E-03
0.216E+02 -.810E+01 0.812E+02 -.244E+02 0.747E+01 -.862E+02 0.278E+01 0.647E+00 0.490E+01 0.811E-04 -.216E-03 -.384E-03
0.274E+02 -.715E+02 0.204E+02 -.308E+02 0.757E+02 -.223E+02 0.342E+01 -.420E+01 0.187E+01 0.259E-03 0.432E-03 -.208E-03
-.361E+02 -.421E+02 -.567E+02 0.387E+02 0.429E+02 0.617E+02 -.260E+01 -.844E+00 -.500E+01 0.417E-03 0.259E-03 -.142E-04
0.857E+01 0.768E+02 -.352E+02 -.779E+01 -.821E+02 0.374E+02 -.757E+00 0.521E+01 -.220E+01 0.254E-04 0.402E-04 -.109E-03
0.456E+02 -.118E+02 -.647E+02 -.477E+02 0.153E+02 0.688E+02 0.202E+01 -.345E+01 -.399E+01 0.738E-04 -.330E-03 -.921E-04
0.661E+02 0.303E+02 0.380E+02 -.700E+02 -.307E+02 -.421E+02 0.377E+01 0.339E+00 0.411E+01 0.123E-03 -.171E-03 0.215E-04
0.426E+01 0.123E-01 0.278E+00 -.426E+01 -.125E-01 -.279E+00 0.118E-02 0.509E-03 -.202E-03 -.200E-04 -.661E-05 0.172E-05
-.552E+02 0.311E+02 0.671E+02 0.575E+02 -.338E+02 -.716E+02 -.221E+01 0.268E+01 0.445E+01 -.469E-04 -.309E-03 0.179E-03
-.842E+02 -.214E+02 -.321E+02 0.887E+02 0.232E+02 0.355E+02 -.435E+01 -.172E+01 -.330E+01 -.852E-06 -.382E-03 0.780E-04
0.868E+02 -.316E+01 0.690E+01 -.922E+02 0.177E+01 -.703E+01 0.543E+01 0.137E+01 0.154E+00 -.195E-03 -.464E-04 -.158E-03
0.213E+02 -.731E+02 -.359E+02 -.207E+02 0.778E+02 0.390E+02 -.593E+00 -.468E+01 -.308E+01 -.156E-03 0.173E-03 -.193E-04
0.171E+02 -.323E+02 0.681E+02 -.155E+02 0.334E+02 -.732E+02 -.170E+01 -.114E+01 0.519E+01 -.576E-04 -.268E-04 -.350E-03
-.110E+03 0.217E+03 -.502E+02 0.143E+03 -.233E+03 0.554E+02 -.325E+02 0.154E+02 -.527E+01 0.702E-03 -.157E-02 -.314E-03
-.182E+03 0.148E+03 -.819E+02 0.195E+03 -.168E+03 0.105E+03 -.130E+02 0.199E+02 -.226E+02 0.118E-02 -.128E-02 -.176E-02
0.116E+03 -.305E+02 -.158E+03 -.114E+03 0.225E+02 0.189E+03 -.123E+01 0.797E+01 -.310E+02 -.696E-03 -.279E-02 -.199E-03
-----------------------------------------------------------------------------------------------
0.355E+02 -.311E+02 0.521E+02 -.568E-13 -.782E-13 -.568E-13 -.355E+02 0.311E+02 -.521E+02 0.737E-02 -.918E-02 -.555E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.96542 9.32780 10.16999 0.006358 0.019996 0.006023
7.46971 11.76902 9.02979 0.027717 -0.150830 -0.013271
7.30683 12.89558 9.72648 0.079603 0.109500 0.026465
4.59559 7.47908 11.54076 -0.021854 0.003330 0.025077
8.31485 10.60535 9.47572 -0.095281 0.046729 -0.042779
4.19876 11.46876 10.29163 -0.000030 0.039361 -0.053129
6.93208 11.63710 8.08559 -0.018838 0.011703 -0.062184
6.65441 13.69443 9.37156 -0.012961 0.039923 0.002613
7.80870 13.05802 10.68389 0.047885 -0.001714 -0.005441
4.74259 6.47666 11.96154 0.022902 -0.050390 0.017570
4.20176 8.14947 12.31951 -0.020802 0.002412 0.041231
3.85856 7.41818 10.72473 -0.075678 -0.052871 -0.019946
24.64531 9.98855 9.68850 -0.000555 0.001189 0.001608
8.73912 10.08769 8.59979 0.055998 0.004860 -0.010896
9.14409 10.94438 10.11019 0.076524 0.075173 0.065270
3.13201 11.19402 10.26206 0.008332 -0.014340 0.022012
4.31447 12.38261 10.89358 0.001696 0.006283 0.007052
4.53919 11.68387 9.26495 -0.046704 -0.011167 0.027868
5.85952 7.94452 11.06402 0.002945 -0.000038 -0.034965
7.59010 9.63978 10.25642 -0.069027 -0.004268 0.014706
4.95344 10.42612 10.90030 0.031770 -0.074843 -0.014886
-----------------------------------------------------------------------------------
total drift: 0.006113 -0.020087 -0.050763
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1189425011 eV
energy without entropy= -112.1247404064 energy(sigma->0) = -112.12087514
d Force = 0.1097460E-02[ 0.900E-03, 0.129E-02] d Energy = 0.1120572E-02-0.231E-04
d Force = 0.1092457E+01[ 0.109E+01, 0.109E+01] d Ewald = 0.1092457E+01 0.409E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001121 1 .order -0.001097 -0.001294 -0.000900
(g-gl).g = 0.103E-01 g.g = 0.103E-01 gl.gl = 0.555E-02
g(Force) = 0.103E-01 g(Stress)= 0.000E+00 ortho = 0.560E-04
gamma = 1.85114
trial = 0.12454
opt step = 0.40910 (harmonic = 0.40910) maximal distance =0.00917565
next E = -112.119948 (d E = -0.00213)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 128( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.1531010E-02 (-0.4262354E-01)
number of electron 53.9999925 magnetization 2.0000000
augmentation part 2.4500359 magnetization 0.0448868
free energy = -0.112117421324E+03 energy without entropy= -0.112123219230E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 128( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1775021E-02 (-0.9162476E-03)
number of electron 53.9999925 magnetization 2.0000000
augmentation part 2.4495809 magnetization 0.0450096
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9185
0.9185
free energy = -0.112119196345E+03 energy without entropy= -0.112124994250E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 128( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.5926894E-03 (-0.2859527E-04)
number of electron 53.9999925 magnetization 2.0000000
augmentation part 2.4497639 magnetization 0.0449845
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2600
0.8895 1.6305
free energy = -0.112119789034E+03 energy without entropy= -0.112125586940E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 128( 4) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.3214571E-03 (-0.2525176E-04)
number of electron 53.9999925 magnetization 2.0000000
augmentation part 2.4500210 magnetization 0.0449970
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2312
2.0758 0.9557 0.6621
free energy = -0.112119467577E+03 energy without entropy= -0.112125265483E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 128( 5) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.5267620E-03 (-0.3702326E-05)
number of electron 53.9999925 magnetization 2.0000000
augmentation part 2.4499366 magnetization 0.0449852
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2420
2.2910 1.0254 1.0254 0.6260
free energy = -0.112119994339E+03 energy without entropy= -0.112125792245E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 128( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.1877830E-04 (-0.3270541E-05)
number of electron 53.9999925 magnetization 2.0000000
augmentation part 2.4498576 magnetization 0.0449830
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1886
2.4024 1.0969 1.0969 0.7160 0.6307
free energy = -0.112119975561E+03 energy without entropy= -0.112125773466E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 128( 7) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4318040E-04 (-0.3068794E-06)
number of electron 53.9999925 magnetization 2.0000000
augmentation part 2.4498756 magnetization 0.0449850
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1751
2.3588 1.3223 0.9021 0.9021 0.9562 0.6090
free energy = -0.112120018741E+03 energy without entropy= -0.112125816647E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 128( 8) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) : 0.2478081E-05 (-0.3053171E-06)
number of electron 53.9999925 magnetization 2.0000000
augmentation part 2.4498756 magnetization 0.0449850
free energy = -0.112120016263E+03 energy without entropy= -0.112125814169E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9825 2 -59.0150 3 -58.8636 4 -59.4653 5 -59.9366
6 -59.6752 7 -42.2389 8 -42.2703 9 -42.2209 10 -41.7994
11 -41.6982 12 -41.8252 13 -18.8524 14 -41.9818 15 -42.0355
16 -41.8884 17 -41.9132 18 -41.9679 19 -80.3561 20 -80.5028
21 -80.5201
E-fermi : -4.2686 XC(G=0): -0.2578 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5866 1.00000
2 -25.0391 1.00000
3 -24.8804 1.00000
4 -19.5407 1.00000
5 -17.1642 1.00000
6 -16.8072 1.00000
7 -16.5159 1.00000
8 -14.2663 1.00000
9 -12.9215 1.00000
10 -12.0697 1.00000
11 -11.9166 1.00000
12 -11.5062 1.00000
13 -11.0651 1.00000
14 -10.9571 1.00000
15 -10.8280 1.00000
16 -10.5075 1.00000
17 -10.3271 1.00000
18 -9.9142 1.00000
19 -9.3116 1.00000
20 -8.2908 1.00000
21 -7.6404 1.00000
22 -7.5360 1.00000
23 -7.4203 1.00000
24 -7.2790 1.00000
25 -6.8127 1.00000
26 -6.7402 1.00000
27 -6.4573 1.00000
28 -4.4370 1.00000
29 -1.5601 -0.00000
30 -0.5383 -0.00000
31 -0.2711 -0.00000
32 -0.1404 -0.00000
33 -0.0721 -0.00000
34 0.0457 -0.00000
35 0.1728 -0.00000
36 0.2343 -0.00000
37 0.2592 -0.00000
38 0.3084 -0.00000
39 0.3470 -0.00000
40 0.3638 -0.00000
41 0.3875 -0.00000
42 0.4047 -0.00000
43 0.4180 -0.00000
44 0.4801 -0.00000
45 0.5063 -0.00000
46 0.5260 -0.00000
47 0.5565 -0.00000
48 0.5777 -0.00000
49 0.6255 -0.00000
50 0.6538 -0.00000
51 0.6864 -0.00000
52 0.6961 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4702 1.00000
2 -24.9161 1.00000
3 -24.7764 1.00000
4 -19.5271 1.00000
5 -17.1304 1.00000
6 -16.7791 1.00000
7 -16.4906 1.00000
8 -14.2235 1.00000
9 -12.8343 1.00000
10 -12.0280 1.00000
11 -11.8770 1.00000
12 -11.4429 1.00000
13 -10.9999 1.00000
14 -10.9046 1.00000
15 -10.7982 1.00000
16 -10.4787 1.00000
17 -10.3052 1.00000
18 -9.8928 1.00000
19 -9.2395 1.00000
20 -8.0151 1.00000
21 -7.5585 1.00000
22 -7.2764 1.00000
23 -7.1933 1.00000
24 -6.7728 1.00000
25 -6.6353 1.00000
26 -6.3935 1.00000
27 -2.8135 -0.00000
28 -1.4537 -0.00000
29 -0.4763 -0.00000
30 -0.2176 -0.00000
31 -0.0842 -0.00000
32 0.0263 -0.00000
33 0.1102 -0.00000
34 0.2046 -0.00000
35 0.2928 -0.00000
36 0.3181 -0.00000
37 0.3846 -0.00000
38 0.4119 -0.00000
39 0.4429 -0.00000
40 0.4790 -0.00000
41 0.5001 -0.00000
42 0.5227 -0.00000
43 0.5267 -0.00000
44 0.5619 -0.00000
45 0.5861 -0.00000
46 0.6400 -0.00000
47 0.6498 -0.00000
48 0.6782 -0.00000
49 0.7139 -0.00000
50 0.7472 -0.00000
51 0.7518 -0.00000
52 0.8019 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.681 27.466 0.001 -0.003 0.001 0.001 -0.005 0.002
27.466 38.336 0.001 -0.004 0.001 0.002 -0.007 0.003
0.001 0.001 4.364 0.000 0.000 8.142 0.000 0.000
-0.003 -0.004 0.000 4.369 0.002 0.000 8.150 0.003
0.001 0.001 0.000 0.002 4.364 0.000 0.003 8.142
0.001 0.002 8.142 0.000 0.000 15.200 0.000 0.000
-0.005 -0.007 0.000 8.150 0.003 0.000 15.215 0.006
0.002 0.003 0.000 0.003 8.142 0.000 0.006 15.200
pseudopotential strength for first ion, spin component: 2
19.613 27.371 0.003 0.020 0.008 0.006 0.037 0.015
27.371 38.204 0.004 0.028 0.011 0.008 0.052 0.021
0.003 0.004 4.340 -0.001 -0.001 8.098 -0.003 -0.002
0.020 0.028 -0.001 4.330 -0.003 -0.003 8.079 -0.006
0.008 0.011 -0.001 -0.003 4.341 -0.002 -0.006 8.098
0.006 0.008 8.098 -0.003 -0.002 15.117 -0.005 -0.004
0.037 0.052 -0.003 8.079 -0.006 -0.005 15.083 -0.011
0.015 0.021 -0.002 -0.006 8.098 -0.004 -0.011 15.118
total augmentation occupancy for first ion, spin component: 1
10.080 -5.253 0.017 2.898 0.856 0.007 -1.046 -0.304
-5.253 3.062 -0.015 -1.947 -0.594 -0.007 0.619 0.184
0.017 -0.015 5.120 -0.489 -0.348 -1.646 0.186 0.150
2.898 -1.947 -0.489 3.128 -0.734 0.185 -0.828 0.293
0.856 -0.594 -0.348 -0.734 5.458 0.149 0.294 -1.776
0.007 -0.007 -1.646 0.185 0.149 0.554 -0.068 -0.058
-1.046 0.619 0.186 -0.828 0.294 -0.068 0.257 -0.107
-0.304 0.184 0.150 0.293 -1.776 -0.058 -0.107 0.604
total augmentation occupancy for first ion, spin component: 2
0.593 -0.396 0.010 0.034 0.008 -0.000 0.022 0.008
-0.396 0.363 -0.033 -0.300 -0.092 0.003 0.015 0.005
0.010 -0.033 0.112 0.044 0.014 -0.044 -0.000 0.001
0.034 -0.300 0.044 0.626 0.159 0.000 -0.063 -0.006
0.008 -0.092 0.014 0.159 0.163 0.001 -0.005 -0.052
-0.000 0.003 -0.044 0.000 0.001 0.017 -0.001 -0.001
0.022 0.015 -0.000 -0.063 -0.005 -0.001 0.009 -0.003
0.008 0.005 0.001 -0.006 -0.052 -0.001 -0.003 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1069.60958 2612.48212 709.72717 182.57286 -675.87054 -526.01106
Hartree 1650.42752 3089.95946 1562.17221 200.25114 -544.91068 -443.69266
E(xc) -214.82298 -214.39486 -215.16354 -0.28034 -0.19959 0.09173
Local -3281.22486 -6262.85591 -2848.88991 -384.82885 1208.97845 967.63398
n-local -87.83379 -89.57309 -94.57705 1.15936 -4.51020 -3.07426
augment 13.73140 14.30935 15.28076 -0.24837 1.34023 0.62009
Kinetic 846.51049 846.46878 867.50328 1.91332 14.74066 4.36593
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6584886 -2.6600002 -3.0029342 0.5391272 -0.4316779 -0.0662404
in kB -0.3549475 -0.3551493 -0.4009361 0.0719815 -0.0576354 -0.0088441
external PRESSURE = -0.3703443 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.377E+02 0.610E+02 0.130E+03 -.387E+02 -.616E+02 -.131E+03 0.113E+01 0.606E+00 0.606E+00 0.174E-03 -.151E-03 -.469E-03
-.412E+02 -.718E+02 0.145E+03 0.414E+02 0.717E+02 -.145E+03 -.196E+00 0.208E+00 0.364E+00 -.677E-04 -.269E-04 -.434E-04
-.298E+02 -.207E+03 -.293E+02 0.299E+02 0.207E+03 0.296E+02 0.127E+00 -.511E+00 -.455E+00 0.360E-03 -.137E-03 -.630E-03
0.153E+03 0.142E+03 -.843E+02 -.159E+03 -.144E+03 0.870E+02 0.575E+01 0.225E+01 -.271E+01 0.222E-03 -.414E-03 -.371E-03
-.202E+03 -.205E+02 0.802E+02 0.206E+03 0.243E+02 -.833E+02 -.439E+01 -.374E+01 0.306E+01 0.126E-04 0.280E-05 0.119E-03
0.171E+03 -.144E+03 0.436E+02 -.175E+03 0.149E+03 -.463E+02 0.370E+01 -.511E+01 0.272E+01 0.535E-03 -.729E-03 -.217E-03
0.218E+02 -.825E+01 0.811E+02 -.246E+02 0.762E+01 -.860E+02 0.280E+01 0.622E+00 0.489E+01 0.146E-05 -.601E-04 0.138E-03
0.272E+02 -.715E+02 0.204E+02 -.307E+02 0.758E+02 -.222E+02 0.342E+01 -.423E+01 0.187E+01 0.992E-04 -.753E-04 -.725E-04
-.361E+02 -.419E+02 -.567E+02 0.388E+02 0.427E+02 0.617E+02 -.261E+01 -.821E+00 -.501E+01 -.120E-04 -.539E-04 -.203E-03
0.854E+01 0.768E+02 -.352E+02 -.776E+01 -.821E+02 0.374E+02 -.757E+00 0.521E+01 -.220E+01 0.534E-04 -.159E-03 -.349E-04
0.457E+02 -.118E+02 -.647E+02 -.477E+02 0.153E+02 0.688E+02 0.203E+01 -.346E+01 -.399E+01 -.155E-04 -.515E-04 0.341E-05
0.662E+02 0.304E+02 0.379E+02 -.700E+02 -.308E+02 -.420E+02 0.378E+01 0.342E+00 0.410E+01 -.324E-04 -.748E-04 -.198E-03
0.426E+01 0.119E-01 0.278E+00 -.426E+01 -.122E-01 -.279E+00 0.119E-02 0.501E-03 -.207E-03 -.116E-04 -.674E-05 0.151E-05
-.555E+02 0.311E+02 0.669E+02 0.578E+02 -.337E+02 -.714E+02 -.223E+01 0.267E+01 0.444E+01 0.204E-04 -.168E-03 -.341E-04
-.841E+02 -.213E+02 -.324E+02 0.885E+02 0.231E+02 0.358E+02 -.435E+01 -.172E+01 -.331E+01 0.803E-04 -.106E-03 0.573E-04
0.867E+02 -.331E+01 0.679E+01 -.921E+02 0.195E+01 -.691E+01 0.541E+01 0.135E+01 0.146E+00 0.127E-03 -.706E-04 -.101E-03
0.211E+02 -.730E+02 -.359E+02 -.205E+02 0.777E+02 0.389E+02 -.600E+00 -.467E+01 -.308E+01 0.260E-04 -.146E-03 -.127E-03
0.172E+02 -.322E+02 0.680E+02 -.155E+02 0.333E+02 -.732E+02 -.169E+01 -.114E+01 0.519E+01 0.700E-04 -.132E-03 -.478E-04
-.111E+03 0.217E+03 -.502E+02 0.143E+03 -.232E+03 0.555E+02 -.326E+02 0.153E+02 -.532E+01 0.930E-03 -.442E-03 -.994E-03
-.181E+03 0.148E+03 -.811E+02 0.194E+03 -.168E+03 0.104E+03 -.129E+02 0.199E+02 -.226E+02 0.918E-04 -.784E-03 -.340E-03
0.116E+03 -.307E+02 -.158E+03 -.114E+03 0.226E+02 0.189E+03 -.127E+01 0.796E+01 -.311E+02 -.384E-03 0.375E-04 -.895E-03
-----------------------------------------------------------------------------------------------
0.354E+02 -.310E+02 0.523E+02 0.284E-13 0.888E-13 0.171E-12 -.354E+02 0.310E+02 -.523E+02 0.228E-02 -.375E-02 -.446E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.96119 9.32580 10.16761 0.067318 0.034898 0.027412
7.47264 11.76837 9.02770 -0.055434 0.116012 0.081479
7.30975 12.90033 9.72431 0.141486 -0.143787 -0.083755
4.59567 7.47756 11.54154 -0.035297 0.004279 0.017706
8.31515 10.60624 9.47628 -0.091035 0.017577 -0.053587
4.19733 11.46685 10.29231 -0.036076 0.061495 -0.041409
6.93217 11.63982 8.08429 -0.001052 -0.007980 -0.058667
6.66075 13.70081 9.37059 -0.038749 0.055768 -0.020225
7.81220 13.05848 10.68090 0.062685 0.016434 0.026822
4.74253 6.47590 11.96275 0.029571 -0.067060 0.022777
4.20119 8.14750 12.31949 -0.024023 0.016179 0.056929
3.85789 7.41599 10.72650 -0.077784 -0.054971 -0.028569
24.64529 9.98865 9.68861 -0.000607 0.001070 0.001590
8.74371 10.08904 8.60214 0.053567 0.002313 -0.014284
9.14228 10.94440 10.11349 0.079210 0.081514 0.075690
3.12842 11.19460 10.26417 0.051540 -0.011628 0.023754
4.31478 12.38109 10.89482 0.000164 -0.010774 -0.012393
4.53630 11.68141 9.26452 -0.046382 -0.015024 0.044033
5.85863 7.94371 11.06435 0.014198 0.004357 -0.048458
7.58726 9.64053 10.25305 -0.112872 -0.030433 0.019561
4.95139 10.42390 10.90157 0.019573 -0.070241 -0.036406
-----------------------------------------------------------------------------------
total drift: 0.007163 -0.017685 -0.050250
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1200162632 eV
energy without entropy= -112.1258141686 energy(sigma->0) = -112.12194890
d Force = 0.1062711E-02[ 0.680E-04, 0.206E-02] d Energy = 0.1073762E-02-0.111E-04
d Force = 0.2501445E+01[ 0.251E+01, 0.250E+01] d Ewald = 0.2501441E+01 0.470E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 129( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.3230651E-05 (-0.1546860E-01)
number of electron 53.9999922 magnetization 2.0000000
augmentation part 2.4494097 magnetization 0.0449552
free energy = -0.112120015511E+03 energy without entropy= -0.112125813416E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 129( 2) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9491846E-03 (-0.3253758E-03)
number of electron 53.9999922 magnetization 2.0000000
augmentation part 2.4491922 magnetization 0.0449873
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9361
0.9361
free energy = -0.112120964695E+03 energy without entropy= -0.112126762601E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 129( 3) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3827548E-03 (-0.8176725E-05)
number of electron 53.9999922 magnetization 2.0000000
augmentation part 2.4493069 magnetization 0.0449619
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2350
0.8766 1.5934
free energy = -0.112121347450E+03 energy without entropy= -0.112127145355E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 129( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.2050270E-03 (-0.5889529E-05)
number of electron 53.9999922 magnetization 2.0000000
augmentation part 2.4494450 magnetization 0.0449543
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2667
2.1891 0.9756 0.6355
free energy = -0.112121142423E+03 energy without entropy= -0.112126940328E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 129( 5) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3315293E-03 (-0.1142739E-05)
number of electron 53.9999922 magnetization 2.0000000
augmentation part 2.4494077 magnetization 0.0449505
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1667
2.2601 0.8904 0.8904 0.6261
free energy = -0.112121473952E+03 energy without entropy= -0.112127271858E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 129( 6) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.2263031E-05 (-0.3227978E-06)
number of electron 53.9999922 magnetization 2.0000000
augmentation part 2.4494077 magnetization 0.0449505
free energy = -0.112121476215E+03 energy without entropy= -0.112127274121E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9789 2 -59.0179 3 -58.8661 4 -59.4650 5 -59.9422
6 -59.6768 7 -42.2297 8 -42.2610 9 -42.2179 10 -41.7953
11 -41.6980 12 -41.8204 13 -17.4368 14 -41.9821 15 -42.0209
16 -41.8890 17 -41.9147 18 -41.9766 19 -80.3532 20 -80.5027
21 -80.5183
E-fermi : -4.2686 XC(G=0): -0.2583 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5830 1.00000
2 -25.0340 1.00000
3 -24.8745 1.00000
4 -19.5446 1.00000
5 -17.1639 1.00000
6 -16.8084 1.00000
7 -16.5140 1.00000
8 -14.2628 1.00000
9 -12.9193 1.00000
10 -12.0681 1.00000
11 -11.9147 1.00000
12 -11.5041 1.00000
13 -11.0628 1.00000
14 -10.9554 1.00000
15 -10.8250 1.00000
16 -10.5049 1.00000
17 -10.3239 1.00000
18 -9.9130 1.00000
19 -9.3045 1.00000
20 -8.2917 1.00000
21 -7.6423 1.00000
22 -7.5360 1.00000
23 -7.4232 1.00000
24 -7.2783 1.00000
25 -6.8152 1.00000
26 -6.7390 1.00000
27 -6.4580 1.00000
28 -4.4370 1.00000
29 -1.5588 -0.00000
30 -0.5415 -0.00000
31 -0.2733 -0.00000
32 -0.1427 -0.00000
33 -0.0734 -0.00000
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36 0.2333 -0.00000
37 0.2594 -0.00000
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47 0.5551 -0.00000
48 0.5794 -0.00000
49 0.6278 -0.00000
50 0.6544 -0.00000
51 0.6826 -0.00000
52 0.6936 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4667 1.00000
2 -24.9110 1.00000
3 -24.7705 1.00000
4 -19.5311 1.00000
5 -17.1301 1.00000
6 -16.7803 1.00000
7 -16.4888 1.00000
8 -14.2200 1.00000
9 -12.8322 1.00000
10 -12.0264 1.00000
11 -11.8753 1.00000
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13 -10.9977 1.00000
14 -10.9027 1.00000
15 -10.7955 1.00000
16 -10.4761 1.00000
17 -10.3021 1.00000
18 -9.8914 1.00000
19 -9.2319 1.00000
20 -8.0170 1.00000
21 -7.5602 1.00000
22 -7.2792 1.00000
23 -7.1926 1.00000
24 -6.7755 1.00000
25 -6.6342 1.00000
26 -6.3940 1.00000
27 -2.8122 -0.00000
28 -1.4532 -0.00000
29 -0.4804 -0.00000
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31 -0.0859 -0.00000
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36 0.3183 -0.00000
37 0.3794 -0.00000
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46 0.6383 -0.00000
47 0.6495 -0.00000
48 0.6825 -0.00000
49 0.7157 -0.00000
50 0.7474 -0.00000
51 0.7514 -0.00000
52 0.8013 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.681 27.466 0.001 -0.003 0.001 0.001 -0.005 0.002
27.466 38.335 0.001 -0.004 0.002 0.002 -0.007 0.003
0.001 0.001 4.364 0.000 0.000 8.142 0.000 0.000
-0.003 -0.004 0.000 4.369 0.002 0.000 8.150 0.003
0.001 0.002 0.000 0.002 4.364 0.000 0.003 8.142
0.001 0.002 8.142 0.000 0.000 15.200 0.000 0.000
-0.005 -0.007 0.000 8.150 0.003 0.000 15.215 0.006
0.002 0.003 0.000 0.003 8.142 0.000 0.006 15.200
pseudopotential strength for first ion, spin component: 2
19.612 27.371 0.003 0.020 0.008 0.006 0.037 0.015
27.371 38.203 0.004 0.027 0.011 0.008 0.051 0.021
0.003 0.004 4.340 -0.001 -0.001 8.098 -0.003 -0.002
0.020 0.027 -0.001 4.330 -0.003 -0.003 8.079 -0.006
0.008 0.011 -0.001 -0.003 4.341 -0.002 -0.006 8.098
0.006 0.008 8.098 -0.003 -0.002 15.117 -0.005 -0.004
0.037 0.051 -0.003 8.079 -0.006 -0.005 15.083 -0.011
0.015 0.021 -0.002 -0.006 8.098 -0.004 -0.011 15.118
total augmentation occupancy for first ion, spin component: 1
10.093 -5.260 0.024 2.902 0.863 0.005 -1.048 -0.307
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0.024 -0.019 5.123 -0.486 -0.348 -1.647 0.185 0.150
2.902 -1.949 -0.486 3.133 -0.736 0.185 -0.830 0.294
0.863 -0.598 -0.348 -0.736 5.466 0.149 0.295 -1.779
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total augmentation occupancy for first ion, spin component: 2
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0.022 0.015 -0.000 -0.063 -0.005 -0.001 0.009 -0.003
0.007 0.005 0.001 -0.006 -0.052 -0.001 -0.003 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1068.56272 2612.80223 709.25874 183.37990 -675.80158 -526.47073
Hartree 1649.63765 3090.01795 1561.78776 200.91541 -544.97811 -443.92470
E(xc) -214.80905 -214.37819 -215.14895 -0.27982 -0.19955 0.09193
Local -3279.43079 -6263.20618 -2848.08570 -386.29454 1208.99934 968.24797
n-local -87.78963 -89.53042 -94.53847 1.15478 -4.50738 -3.07399
augment 13.73134 14.30841 15.27943 -0.24991 1.33920 0.62119
Kinetic 846.41531 846.34525 867.44628 1.90567 14.75411 4.39198
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7383128 -2.6968090 -3.0567557 0.5314956 -0.3939647 -0.1163643
in kB -0.3656052 -0.3600638 -0.4081221 0.0709625 -0.0526001 -0.0155363
external PRESSURE = -0.3779304 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.379E+02 0.611E+02 0.131E+03 -.389E+02 -.616E+02 -.131E+03 0.113E+01 0.579E+00 0.575E+00 0.101E-02 0.578E-03 -.465E-03
-.410E+02 -.717E+02 0.145E+03 0.412E+02 0.716E+02 -.145E+03 -.201E+00 0.212E+00 0.340E+00 0.243E-02 0.181E-02 -.106E-02
-.299E+02 -.207E+03 -.290E+02 0.299E+02 0.207E+03 0.294E+02 0.112E+00 -.493E+00 -.438E+00 0.433E-02 0.159E-02 -.189E-02
0.153E+03 0.142E+03 -.843E+02 -.159E+03 -.144E+03 0.871E+02 0.574E+01 0.225E+01 -.272E+01 0.164E-03 -.479E-03 0.232E-03
-.202E+03 -.204E+02 0.799E+02 0.206E+03 0.241E+02 -.830E+02 -.437E+01 -.375E+01 0.307E+01 0.936E-03 0.673E-03 -.460E-03
0.171E+03 -.144E+03 0.434E+02 -.175E+03 0.149E+03 -.462E+02 0.369E+01 -.512E+01 0.273E+01 -.142E-02 0.328E-03 -.534E-03
0.218E+02 -.829E+01 0.810E+02 -.245E+02 0.766E+01 -.859E+02 0.279E+01 0.614E+00 0.487E+01 0.266E-03 0.151E-03 -.253E-03
0.271E+02 -.715E+02 0.203E+02 -.305E+02 0.757E+02 -.221E+02 0.340E+01 -.422E+01 0.185E+01 0.387E-03 0.359E-03 -.364E-03
-.361E+02 -.418E+02 -.567E+02 0.388E+02 0.427E+02 0.617E+02 -.261E+01 -.816E+00 -.501E+01 0.536E-03 0.211E-03 -.326E-03
0.850E+01 0.768E+02 -.352E+02 -.772E+01 -.821E+02 0.374E+02 -.758E+00 0.521E+01 -.220E+01 -.737E-05 -.184E-03 0.847E-04
0.457E+02 -.118E+02 -.647E+02 -.477E+02 0.153E+02 0.688E+02 0.203E+01 -.346E+01 -.399E+01 -.835E-04 0.245E-04 0.158E-03
0.661E+02 0.304E+02 0.378E+02 -.700E+02 -.308E+02 -.420E+02 0.377E+01 0.347E+00 0.410E+01 -.161E-03 -.418E-04 -.164E-03
0.426E+01 0.117E-01 0.278E+00 -.426E+01 -.120E-01 -.279E+00 0.118E-02 0.510E-03 -.198E-03 -.100E-04 0.230E-05 0.154E-05
-.557E+02 0.310E+02 0.668E+02 0.580E+02 -.337E+02 -.712E+02 -.225E+01 0.267E+01 0.443E+01 0.275E-03 -.181E-03 -.415E-03
-.840E+02 -.212E+02 -.325E+02 0.883E+02 0.230E+02 0.358E+02 -.432E+01 -.171E+01 -.330E+01 0.509E-03 0.219E-03 0.735E-04
0.867E+02 -.336E+01 0.670E+01 -.920E+02 0.200E+01 -.682E+01 0.541E+01 0.135E+01 0.139E+00 -.131E-03 0.157E-03 -.153E-03
0.210E+02 -.730E+02 -.359E+02 -.204E+02 0.777E+02 0.389E+02 -.606E+00 -.467E+01 -.308E+01 -.270E-03 0.247E-03 -.452E-04
0.172E+02 -.322E+02 0.681E+02 -.155E+02 0.333E+02 -.732E+02 -.169E+01 -.113E+01 0.520E+01 -.135E-03 0.149E-03 -.262E-03
-.111E+03 0.217E+03 -.502E+02 0.143E+03 -.232E+03 0.555E+02 -.326E+02 0.153E+02 -.532E+01 0.158E-02 0.652E-03 -.152E-02
-.181E+03 0.148E+03 -.806E+02 0.194E+03 -.168E+03 0.103E+03 -.129E+02 0.198E+02 -.225E+02 -.439E-02 -.160E-02 -.186E-02
0.116E+03 -.309E+02 -.158E+03 -.115E+03 0.229E+02 0.189E+03 -.124E+01 0.795E+01 -.311E+02 -.522E-03 -.428E-02 -.344E-03
-----------------------------------------------------------------------------------------------
0.354E+02 -.310E+02 0.523E+02 -.853E-13 0.213E-13 -.568E-13 -.354E+02 0.310E+02 -.524E+02 0.529E-02 0.383E-03 -.956E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.95950 9.32503 10.16658 0.062010 0.027587 0.027328
7.47373 11.76903 9.02729 -0.086606 0.113430 0.022862
7.31255 12.90162 9.72241 0.114396 -0.093573 -0.063925
4.59541 7.47678 11.54212 -0.036081 -0.007102 0.006653
8.31452 10.60688 9.47611 -0.038991 0.007964 -0.009791
4.19625 11.46637 10.29231 -0.033008 0.039067 -0.006469
6.93221 11.64121 8.08308 0.017737 -0.009151 -0.029410
6.66383 13.70473 9.36989 -0.011838 0.016427 -0.014231
7.81462 13.05887 10.67953 0.064096 0.016962 0.022901
4.74275 6.47490 11.96360 0.029758 -0.055986 0.018359
4.20067 8.14658 12.31998 -0.021821 0.018382 0.057148
3.85684 7.41433 10.72721 -0.066357 -0.052940 -0.019263
24.64527 9.98872 9.68868 -0.000555 0.001021 0.001467
8.74664 10.08979 8.60327 0.040379 0.005638 -0.009581
9.14201 10.94513 10.11593 0.034106 0.064201 0.048255
3.12694 11.19481 10.26551 0.058671 -0.011955 0.023416
4.31494 12.38018 10.89537 0.000948 -0.012970 -0.017872
4.53435 11.67996 9.26467 -0.039057 -0.011245 0.030331
5.85827 7.94331 11.06411 0.002360 -0.003833 -0.045181
7.58474 9.64066 10.25140 -0.082082 -0.017519 0.006886
4.95046 10.42209 10.90193 -0.008066 -0.034405 -0.049881
-----------------------------------------------------------------------------------
total drift: 0.006014 -0.016363 -0.047131
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1214762154 eV
energy without entropy= -112.1272741207 energy(sigma->0) = -112.12340885
d Force = 0.1424861E-02[ 0.121E-02, 0.164E-02] d Energy = 0.1459952E-02-0.351E-04
d Force = 0.1195198E+01[ 0.120E+01, 0.119E+01] d Ewald = 0.1195198E+01-0.246E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001460 1 .order -0.001425 -0.001643 -0.001207
(g-gl).g = 0.868E-02 g.g = 0.885E-02 gl.gl = 0.103E-01
g(Force) = 0.885E-02 g(Stress)= 0.000E+00 ortho = 0.239E-03
gamma = 0.84312
trial = 0.18145
opt step = 0.68461 (harmonic = 0.68461) maximal distance =0.01478805
next E = -112.123115 (d E = -0.00310)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 130( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.3713366E-02 (-0.1189733E+00)
number of electron 53.9999914 magnetization 2.0000000
augmentation part 2.4479907 magnetization 0.0448554
free energy = -0.112117760586E+03 energy without entropy= -0.112123558491E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 130( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3822020E-02 (-0.2492284E-02)
number of electron 53.9999914 magnetization 2.0000000
augmentation part 2.4475316 magnetization 0.0449484
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9370
0.9370
free energy = -0.112121582606E+03 energy without entropy= -0.112127380511E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 130( 3) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1088820E-02 (-0.6110213E-04)
number of electron 53.9999914 magnetization 2.0000000
augmentation part 2.4477741 magnetization 0.0448913
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2408
0.8790 1.6026
free energy = -0.112122671426E+03 energy without entropy= -0.112128469331E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 130( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.5428295E-03 (-0.4416716E-04)
number of electron 53.9999914 magnetization 2.0000000
augmentation part 2.4481063 magnetization 0.0448718
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2696
2.1933 0.9793 0.6363
free energy = -0.112122128596E+03 energy without entropy= -0.112127926502E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 130( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1063465E-02 (-0.8677899E-05)
number of electron 53.9999914 magnetization 2.0000000
augmentation part 2.4479965 magnetization 0.0448568
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1682
2.2601 0.8942 0.8942 0.6244
free energy = -0.112123192061E+03 energy without entropy= -0.112128989967E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 130( 6) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.7659112E-05 (-0.2554933E-05)
number of electron 53.9999914 magnetization 2.0000000
augmentation part 2.4479965 magnetization 0.0448568
free energy = -0.112123199720E+03 energy without entropy= -0.112128997626E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9688 2 -59.0251 3 -58.8728 4 -59.4644 5 -59.9572
6 -59.6811 7 -42.2047 8 -42.2354 9 -42.2102 10 -41.7840
11 -41.6972 12 -41.8068 13 -16.5762 14 -41.9826 15 -41.9810
16 -41.8913 17 -41.9189 18 -42.0010 19 -80.3448 20 -80.5034
21 -80.5126
E-fermi : -4.2683 XC(G=0): -0.2610 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5731 1.00000
2 -25.0198 1.00000
3 -24.8578 1.00000
4 -19.5554 1.00000
5 -17.1628 1.00000
6 -16.8115 1.00000
7 -16.5087 1.00000
8 -14.2529 1.00000
9 -12.9130 1.00000
10 -12.0637 1.00000
11 -11.9092 1.00000
12 -11.4982 1.00000
13 -11.0565 1.00000
14 -10.9507 1.00000
15 -10.8166 1.00000
16 -10.4976 1.00000
17 -10.3151 1.00000
18 -9.9089 1.00000
19 -9.2850 1.00000
20 -8.2940 1.00000
21 -7.6478 1.00000
22 -7.5360 1.00000
23 -7.4311 1.00000
24 -7.2761 1.00000
25 -6.8221 1.00000
26 -6.7355 1.00000
27 -6.4600 1.00000
28 -4.4367 1.00000
29 -1.5553 -0.00000
30 -0.5466 -0.00000
31 -0.2720 -0.00000
32 -0.1482 -0.00000
33 -0.0725 -0.00000
34 0.0422 -0.00000
35 0.1677 -0.00000
36 0.2332 -0.00000
37 0.2577 -0.00000
38 0.3043 -0.00000
39 0.3461 -0.00000
40 0.3618 -0.00000
41 0.3827 -0.00000
42 0.4018 -0.00000
43 0.4092 -0.00000
44 0.4757 -0.00000
45 0.4988 -0.00000
46 0.5262 -0.00000
47 0.5513 -0.00000
48 0.5770 -0.00000
49 0.6293 -0.00000
50 0.6533 -0.00000
51 0.6790 -0.00000
52 0.6913 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4567 1.00000
2 -24.8971 1.00000
3 -24.7535 1.00000
4 -19.5421 1.00000
5 -17.1293 1.00000
6 -16.7838 1.00000
7 -16.4835 1.00000
8 -14.2103 1.00000
9 -12.8263 1.00000
10 -12.0217 1.00000
11 -11.8701 1.00000
12 -11.4350 1.00000
13 -10.9918 1.00000
14 -10.8975 1.00000
15 -10.7878 1.00000
16 -10.4689 1.00000
17 -10.2935 1.00000
18 -9.8866 1.00000
19 -9.2110 1.00000
20 -8.0223 1.00000
21 -7.5648 1.00000
22 -7.2867 1.00000
23 -7.1906 1.00000
24 -6.7829 1.00000
25 -6.6312 1.00000
26 -6.3954 1.00000
27 -2.8091 -0.00000
28 -1.4518 -0.00000
29 -0.4858 -0.00000
30 -0.2252 -0.00000
31 -0.0846 -0.00000
32 0.0219 -0.00000
33 0.1102 -0.00000
34 0.2018 -0.00000
35 0.2902 -0.00000
36 0.3096 -0.00000
37 0.3692 -0.00000
38 0.4108 -0.00000
39 0.4540 -0.00000
40 0.4695 -0.00000
41 0.4978 -0.00000
42 0.5195 -0.00000
43 0.5228 -0.00000
44 0.5592 -0.00000
45 0.5799 -0.00000
46 0.6311 -0.00000
47 0.6460 -0.00000
48 0.6813 -0.00000
49 0.7146 -0.00000
50 0.7438 -0.00000
51 0.7470 -0.00000
52 0.7988 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.680 27.465 0.000 -0.003 0.001 0.001 -0.006 0.002
27.465 38.334 0.001 -0.005 0.002 0.001 -0.008 0.003
0.000 0.001 4.364 0.000 0.000 8.142 0.000 0.000
-0.003 -0.005 0.000 4.369 0.002 0.000 8.150 0.003
0.001 0.002 0.000 0.002 4.364 0.000 0.003 8.142
0.001 0.001 8.142 0.000 0.000 15.200 0.000 0.000
-0.006 -0.008 0.000 8.150 0.003 0.000 15.215 0.006
0.002 0.003 0.000 0.003 8.142 0.000 0.006 15.200
pseudopotential strength for first ion, spin component: 2
19.612 27.370 0.003 0.020 0.008 0.006 0.037 0.015
27.370 38.202 0.004 0.027 0.011 0.008 0.051 0.022
0.003 0.004 4.340 -0.001 -0.001 8.098 -0.003 -0.002
0.020 0.027 -0.001 4.330 -0.003 -0.003 8.079 -0.006
0.008 0.011 -0.001 -0.003 4.341 -0.002 -0.006 8.098
0.006 0.008 8.098 -0.003 -0.002 15.117 -0.005 -0.004
0.037 0.051 -0.003 8.079 -0.006 -0.005 15.083 -0.011
0.015 0.022 -0.002 -0.006 8.098 -0.004 -0.011 15.119
total augmentation occupancy for first ion, spin component: 1
10.130 -5.282 0.043 2.915 0.880 -0.002 -1.054 -0.313
-5.282 3.078 -0.030 -1.957 -0.610 -0.002 0.624 0.190
0.043 -0.030 5.129 -0.480 -0.349 -1.649 0.183 0.150
2.915 -1.957 -0.480 3.150 -0.743 0.182 -0.836 0.296
0.880 -0.610 -0.349 -0.743 5.488 0.149 0.297 -1.788
-0.002 -0.002 -1.649 0.182 0.149 0.555 -0.067 -0.058
-1.054 0.624 0.183 -0.836 0.297 -0.067 0.260 -0.108
-0.313 0.190 0.150 0.296 -1.788 -0.058 -0.108 0.609
total augmentation occupancy for first ion, spin component: 2
0.593 -0.396 0.010 0.033 0.008 -0.000 0.022 0.008
-0.396 0.362 -0.034 -0.299 -0.092 0.003 0.015 0.005
0.010 -0.034 0.112 0.045 0.015 -0.044 -0.000 0.001
0.033 -0.299 0.045 0.627 0.161 0.000 -0.063 -0.006
0.008 -0.092 0.015 0.161 0.165 0.001 -0.005 -0.052
-0.000 0.003 -0.044 0.000 0.001 0.017 -0.001 -0.001
0.022 0.015 -0.000 -0.063 -0.005 -0.001 0.009 -0.003
0.008 0.005 0.001 -0.006 -0.052 -0.001 -0.003 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1065.66749 2613.65989 707.96788 185.62513 -675.61321 -527.72718
Hartree 1647.44223 3090.15408 1560.72392 202.75551 -545.15993 -444.56150
E(xc) -214.77023 -214.33177 -215.10829 -0.27839 -0.19950 0.09252
Local -3274.45639 -6264.12407 -2845.86722 -390.36157 1209.05260 969.93096
n-local -87.66874 -89.40730 -94.42087 1.14226 -4.50095 -3.07524
augment 13.73068 14.30562 15.27524 -0.25432 1.33651 0.62407
Kinetic 846.14652 845.99961 867.28212 1.88187 14.79129 4.46240
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9642779 -2.7997992 -3.2030678 0.5104885 -0.2931909 -0.2539805
in kB -0.3957749 -0.3738146 -0.4276569 0.0681578 -0.0391453 -0.0339102
external PRESSURE = -0.3990821 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.383E+02 0.613E+02 0.131E+03 -.394E+02 -.618E+02 -.132E+03 0.112E+01 0.498E+00 0.488E+00 0.433E-02 0.171E-02 -.147E-02
-.406E+02 -.715E+02 0.145E+03 0.406E+02 0.713E+02 -.145E+03 -.214E+00 0.228E+00 0.273E+00 0.667E-02 0.463E-02 -.252E-02
-.300E+02 -.207E+03 -.284E+02 0.300E+02 0.208E+03 0.288E+02 0.711E-01 -.441E+00 -.392E+00 0.116E-01 0.431E-02 -.483E-02
0.153E+03 0.142E+03 -.845E+02 -.158E+03 -.144E+03 0.872E+02 0.572E+01 0.222E+01 -.274E+01 0.249E-03 -.120E-02 0.987E-03
-.202E+03 -.199E+02 0.791E+02 0.206E+03 0.236E+02 -.821E+02 -.431E+01 -.375E+01 0.310E+01 0.168E-02 0.105E-02 -.188E-04
0.170E+03 -.144E+03 0.431E+02 -.174E+03 0.149E+03 -.458E+02 0.367E+01 -.513E+01 0.275E+01 -.510E-02 0.316E-02 -.233E-02
0.218E+02 -.840E+01 0.808E+02 -.245E+02 0.779E+01 -.855E+02 0.278E+01 0.593E+00 0.483E+01 0.752E-03 0.471E-03 -.637E-03
0.269E+02 -.714E+02 0.200E+02 -.301E+02 0.755E+02 -.218E+02 0.335E+01 -.421E+01 0.181E+01 0.986E-03 0.985E-03 -.922E-03
-.361E+02 -.417E+02 -.567E+02 0.387E+02 0.425E+02 0.617E+02 -.260E+01 -.801E+00 -.501E+01 0.142E-02 0.579E-03 -.804E-03
0.839E+01 0.767E+02 -.352E+02 -.760E+01 -.819E+02 0.374E+02 -.761E+00 0.519E+01 -.220E+01 -.643E-04 -.424E-03 0.289E-03
0.457E+02 -.118E+02 -.647E+02 -.477E+02 0.152E+02 0.688E+02 0.204E+01 -.346E+01 -.399E+01 -.272E-03 0.649E-04 0.503E-03
0.661E+02 0.305E+02 0.377E+02 -.699E+02 -.309E+02 -.418E+02 0.377E+01 0.358E+00 0.407E+01 -.469E-03 -.767E-04 -.320E-03
0.426E+01 0.112E-01 0.278E+00 -.426E+01 -.114E-01 -.279E+00 0.118E-02 0.511E-03 -.197E-03 -.112E-04 0.152E-04 0.504E-06
-.561E+02 0.309E+02 0.663E+02 0.584E+02 -.336E+02 -.707E+02 -.230E+01 0.266E+01 0.439E+01 0.659E-03 -.379E-03 -.892E-03
-.836E+02 -.210E+02 -.328E+02 0.877E+02 0.227E+02 0.360E+02 -.425E+01 -.168E+01 -.328E+01 0.111E-02 0.505E-03 0.179E-03
0.866E+02 -.349E+01 0.647E+01 -.919E+02 0.214E+01 -.657E+01 0.541E+01 0.134E+01 0.119E+00 -.379E-03 0.731E-03 -.439E-03
0.208E+02 -.729E+02 -.359E+02 -.202E+02 0.776E+02 0.390E+02 -.623E+00 -.466E+01 -.309E+01 -.864E-03 0.813E-03 -.221E-03
0.172E+02 -.321E+02 0.681E+02 -.155E+02 0.332E+02 -.734E+02 -.169E+01 -.113E+01 0.523E+01 -.518E-03 0.620E-03 -.567E-03
-.111E+03 0.217E+03 -.502E+02 0.144E+03 -.232E+03 0.555E+02 -.326E+02 0.152E+02 -.533E+01 0.400E-02 0.176E-02 -.352E-02
-.181E+03 0.147E+03 -.791E+02 0.194E+03 -.167E+03 0.101E+03 -.128E+02 0.198E+02 -.224E+02 -.106E-01 -.336E-02 -.473E-02
0.116E+03 -.316E+02 -.158E+03 -.115E+03 0.238E+02 0.189E+03 -.114E+01 0.789E+01 -.311E+02 -.192E-02 -.100E-01 -.188E-02
-----------------------------------------------------------------------------------------------
0.353E+02 -.308E+02 0.525E+02 0.853E-13 0.888E-13 -.568E-13 -.353E+02 0.307E+02 -.525E+02 0.133E-01 0.595E-02 -.241E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.95483 9.32290 10.16370 0.049853 0.000185 0.025657
7.47675 11.77088 9.02616 -0.169564 0.110418 -0.138052
7.32033 12.90521 9.71715 0.041684 0.047530 -0.009666
4.59469 7.47462 11.54371 -0.039117 -0.039182 -0.023284
8.31277 10.60863 9.47565 0.103294 -0.016968 0.109265
4.19324 11.46502 10.29232 -0.026903 -0.025504 0.089374
6.93232 11.64507 8.07973 0.069379 -0.012480 0.050772
6.67234 13.71560 9.36794 0.061730 -0.092243 0.001755
7.82135 13.05996 10.67572 0.068113 0.018894 0.012043
4.74338 6.47214 11.96596 0.029992 -0.025358 0.006454
4.19922 8.14402 12.32134 -0.015818 0.024775 0.058260
3.85395 7.40974 10.72916 -0.034903 -0.046969 0.006680
24.64523 9.98890 9.68888 -0.000541 0.001020 0.001371
8.75478 10.09187 8.60641 0.002709 0.015807 0.004690
9.14124 10.94715 10.12270 -0.088089 0.017625 -0.026870
3.12284 11.19538 10.26923 0.078401 -0.012746 0.022628
4.31539 12.37765 10.89692 0.002850 -0.018836 -0.032706
4.52892 11.67593 9.26510 -0.018997 -0.000912 -0.007796
5.85728 7.94221 11.06344 -0.029759 -0.025354 -0.035656
7.57776 9.64103 10.24684 0.001606 0.019367 -0.029208
4.94789 10.41707 10.90293 -0.085919 0.060933 -0.085712
-----------------------------------------------------------------------------------
total drift: 0.005494 -0.016493 -0.044632
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1231997203 eV
energy without entropy= -112.1289976257 energy(sigma->0) = -112.12513236
d Force = 0.1734215E-02[ 0.121E-03, 0.335E-02] d Energy = 0.1723505E-02 0.107E-04
d Force = 0.3328386E+01[ 0.334E+01, 0.332E+01] d Ewald = 0.3328389E+01-0.341E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 131( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.6812641E-03 (-0.3759345E-01)
number of electron 53.9999909 magnetization 2.0000000
augmentation part 2.4483574 magnetization 0.0447574
free energy = -0.112122510797E+03 energy without entropy= -0.112128308702E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 131( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1770235E-02 (-0.7536747E-03)
number of electron 53.9999909 magnetization 2.0000000
augmentation part 2.4478561 magnetization 0.0447981
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9542
0.9542
free energy = -0.112124281032E+03 energy without entropy= -0.112130078937E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 131( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.6260961E-03 (-0.2032568E-04)
number of electron 53.9999909 magnetization 2.0000000
augmentation part 2.4479842 magnetization 0.0447627
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2715
0.8685 1.6745
free energy = -0.112124907128E+03 energy without entropy= -0.112130705033E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 131( 4) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.2960450E-03 (-0.1459244E-04)
number of electron 53.9999909 magnetization 2.0000000
augmentation part 2.4482254 magnetization 0.0447360
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2583
2.1834 0.9569 0.6345
free energy = -0.112124611083E+03 energy without entropy= -0.112130408988E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 131( 5) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.5749110E-03 (-0.2753136E-05)
number of electron 53.9999909 magnetization 2.0000000
augmentation part 2.4481766 magnetization 0.0447337
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1907
2.2423 0.9495 0.9495 0.6213
free energy = -0.112125185994E+03 energy without entropy= -0.112130983899E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 131( 6) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.1910281E-04 (-0.9064258E-06)
number of electron 53.9999909 magnetization 2.0000000
augmentation part 2.4480895 magnetization 0.0447395
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2271
2.3671 1.1989 1.1989 0.7378 0.6324
free energy = -0.112125166891E+03 energy without entropy= -0.112130964797E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 131( 7) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.3356099E-04 (-0.2625960E-06)
number of electron 53.9999909 magnetization 2.0000000
augmentation part 2.4480925 magnetization 0.0447389
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2107
2.3836 1.2310 1.2310 0.9017 0.9017 0.6154
free energy = -0.112125200452E+03 energy without entropy= -0.112130998358E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 131( 8) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.1305234E-05 (-0.6967029E-07)
number of electron 53.9999909 magnetization 2.0000000
augmentation part 2.4480925 magnetization 0.0447389
free energy = -0.112125199147E+03 energy without entropy= -0.112130997052E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9670 2 -59.0244 3 -58.8720 4 -59.4655 5 -59.9614
6 -59.6770 7 -42.2231 8 -42.2293 9 -42.2063 10 -41.7777
11 -41.6874 12 -41.8027 13 -18.4669 14 -41.9777 15 -41.9859
16 -41.8979 17 -41.9217 18 -41.9944 19 -80.3421 20 -80.5084
21 -80.5081
E-fermi : -4.2651 XC(G=0): -0.2602 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5720 1.00000
2 -25.0203 1.00000
3 -24.8524 1.00000
4 -19.5536 1.00000
5 -17.1622 1.00000
6 -16.8088 1.00000
7 -16.5035 1.00000
8 -14.2546 1.00000
9 -12.9140 1.00000
10 -12.0636 1.00000
11 -11.9047 1.00000
12 -11.4951 1.00000
13 -11.0552 1.00000
14 -10.9480 1.00000
15 -10.8190 1.00000
16 -10.4933 1.00000
17 -10.3113 1.00000
18 -9.9096 1.00000
19 -9.2879 1.00000
20 -8.2928 1.00000
21 -7.6443 1.00000
22 -7.5360 1.00000
23 -7.4292 1.00000
24 -7.2762 1.00000
25 -6.8247 1.00000
26 -6.7331 1.00000
27 -6.4605 1.00000
28 -4.4334 1.00000
29 -1.5479 -0.00000
30 -0.5466 -0.00000
31 -0.2778 -0.00000
32 -0.1494 -0.00000
33 -0.0773 -0.00000
34 0.0437 -0.00000
35 0.1664 -0.00000
36 0.2298 -0.00000
37 0.2565 -0.00000
38 0.3023 -0.00000
39 0.3422 -0.00000
40 0.3630 -0.00000
41 0.3825 -0.00000
42 0.4057 -0.00000
43 0.4110 -0.00000
44 0.4745 -0.00000
45 0.4985 -0.00000
46 0.5260 -0.00000
47 0.5554 -0.00000
48 0.5829 -0.00000
49 0.6284 -0.00000
50 0.6567 -0.00000
51 0.6784 -0.00000
52 0.6879 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4556 1.00000
2 -24.8978 1.00000
3 -24.7482 1.00000
4 -19.5404 1.00000
5 -17.1286 1.00000
6 -16.7811 1.00000
7 -16.4783 1.00000
8 -14.2124 1.00000
9 -12.8274 1.00000
10 -12.0206 1.00000
11 -11.8663 1.00000
12 -11.4318 1.00000
13 -10.9909 1.00000
14 -10.8944 1.00000
15 -10.7904 1.00000
16 -10.4645 1.00000
17 -10.2898 1.00000
18 -9.8871 1.00000
19 -9.2151 1.00000
20 -8.0197 1.00000
21 -7.5617 1.00000
22 -7.2846 1.00000
23 -7.1918 1.00000
24 -6.7858 1.00000
25 -6.6286 1.00000
26 -6.3961 1.00000
27 -2.8046 -0.00000
28 -1.4454 -0.00000
29 -0.4872 -0.00000
30 -0.2204 -0.00000
31 -0.0959 -0.00000
32 0.0174 -0.00000
33 0.1114 -0.00000
34 0.1977 -0.00000
35 0.2924 -0.00000
36 0.3182 -0.00000
37 0.3724 -0.00000
38 0.4003 -0.00000
39 0.4494 -0.00000
40 0.4717 -0.00000
41 0.5012 -0.00000
42 0.5195 -0.00000
43 0.5240 -0.00000
44 0.5649 -0.00000
45 0.5880 -0.00000
46 0.6303 -0.00000
47 0.6492 -0.00000
48 0.6769 -0.00000
49 0.7165 -0.00000
50 0.7497 -0.00000
51 0.7538 -0.00000
52 0.7962 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.680 27.465 0.000 -0.003 0.001 0.001 -0.006 0.002
27.465 38.333 0.001 -0.005 0.002 0.001 -0.008 0.003
0.000 0.001 4.364 0.000 0.000 8.142 0.000 0.000
-0.003 -0.005 0.000 4.369 0.002 0.000 8.150 0.003
0.001 0.002 0.000 0.002 4.364 0.000 0.003 8.142
0.001 0.001 8.142 0.000 0.000 15.200 0.000 0.000
-0.006 -0.008 0.000 8.150 0.003 0.000 15.214 0.006
0.002 0.003 0.000 0.003 8.142 0.000 0.006 15.200
pseudopotential strength for first ion, spin component: 2
19.611 27.370 0.003 0.020 0.008 0.006 0.037 0.016
27.370 38.202 0.004 0.027 0.012 0.008 0.051 0.022
0.003 0.004 4.340 -0.001 -0.001 8.097 -0.003 -0.002
0.020 0.027 -0.001 4.330 -0.003 -0.003 8.079 -0.006
0.008 0.012 -0.001 -0.003 4.341 -0.002 -0.006 8.098
0.006 0.008 8.097 -0.003 -0.002 15.117 -0.005 -0.004
0.037 0.051 -0.003 8.079 -0.006 -0.005 15.083 -0.011
0.016 0.022 -0.002 -0.006 8.098 -0.004 -0.011 15.119
total augmentation occupancy for first ion, spin component: 1
10.145 -5.291 0.047 2.913 0.899 -0.004 -1.054 -0.321
-5.291 3.083 -0.033 -1.955 -0.622 -0.001 0.623 0.194
0.047 -0.033 5.128 -0.481 -0.343 -1.649 0.183 0.147
2.913 -1.955 -0.481 3.151 -0.744 0.183 -0.837 0.297
0.899 -0.622 -0.343 -0.744 5.503 0.147 0.298 -1.794
-0.004 -0.001 -1.649 0.183 0.147 0.554 -0.067 -0.057
-1.054 0.623 0.183 -0.837 0.298 -0.067 0.260 -0.108
-0.321 0.194 0.147 0.297 -1.794 -0.057 -0.108 0.611
total augmentation occupancy for first ion, spin component: 2
0.593 -0.397 0.010 0.033 0.008 -0.000 0.022 0.007
-0.397 0.363 -0.034 -0.299 -0.093 0.003 0.015 0.005
0.010 -0.034 0.112 0.045 0.015 -0.044 -0.000 0.001
0.033 -0.299 0.045 0.626 0.161 0.000 -0.063 -0.006
0.008 -0.093 0.015 0.161 0.165 0.001 -0.005 -0.052
-0.000 0.003 -0.044 0.000 0.001 0.017 -0.001 -0.001
0.022 0.015 -0.000 -0.063 -0.005 -0.001 0.009 -0.003
0.007 0.005 0.001 -0.006 -0.052 -0.001 -0.003 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1064.71945 2613.70927 706.99057 187.31402 -675.23400 -527.72693
Hartree 1646.47874 3090.08996 1559.90063 203.68307 -545.11297 -444.68852
E(xc) -214.76551 -214.32371 -215.10238 -0.27690 -0.19810 0.09289
Local -3272.50710 -6264.10263 -2844.12124 -392.84462 1208.71629 970.06686
n-local -87.64831 -89.40447 -94.42254 1.15660 -4.49978 -3.08105
augment 13.73282 14.30926 15.28481 -0.25834 1.33275 0.62606
Kinetic 846.04466 845.92687 867.28506 1.77098 14.74596 4.49442
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0011117 -2.8513131 -3.2409332 0.5448211 -0.2498450 -0.2162726
in kB -0.4006928 -0.3806924 -0.4327125 0.0727417 -0.0333580 -0.0288756
external PRESSURE = -0.4046992 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.386E+02 0.613E+02 0.131E+03 -.396E+02 -.618E+02 -.132E+03 0.108E+01 0.488E+00 0.486E+00 0.195E-02 0.314E-03 0.893E-04
-.403E+02 -.709E+02 0.145E+03 0.404E+02 0.707E+02 -.145E+03 -.149E+00 0.215E+00 0.305E+00 0.148E-02 -.119E-03 -.100E-04
-.304E+02 -.207E+03 -.284E+02 0.304E+02 0.208E+03 0.288E+02 0.402E-01 -.429E+00 -.371E+00 0.149E-02 0.480E-03 -.152E-03
0.152E+03 0.142E+03 -.845E+02 -.158E+03 -.144E+03 0.873E+02 0.572E+01 0.223E+01 -.273E+01 0.771E-03 -.696E-04 0.207E-03
-.202E+03 -.200E+02 0.786E+02 0.206E+03 0.238E+02 -.816E+02 -.435E+01 -.377E+01 0.307E+01 0.136E-02 -.596E-03 0.955E-03
0.170E+03 -.144E+03 0.430E+02 -.174E+03 0.149E+03 -.457E+02 0.368E+01 -.514E+01 0.272E+01 -.749E-04 0.682E-03 0.197E-04
0.218E+02 -.835E+01 0.808E+02 -.246E+02 0.774E+01 -.856E+02 0.279E+01 0.600E+00 0.485E+01 0.266E-03 0.626E-04 -.782E-04
0.268E+02 -.714E+02 0.198E+02 -.301E+02 0.755E+02 -.216E+02 0.334E+01 -.421E+01 0.179E+01 0.242E-03 0.127E-03 -.688E-04
-.360E+02 -.416E+02 -.567E+02 0.387E+02 0.424E+02 0.617E+02 -.259E+01 -.792E+00 -.501E+01 0.300E-03 0.283E-05 0.108E-04
0.829E+01 0.767E+02 -.353E+02 -.749E+01 -.819E+02 0.375E+02 -.768E+00 0.518E+01 -.219E+01 0.114E-03 -.789E-04 0.871E-04
0.456E+02 -.117E+02 -.647E+02 -.476E+02 0.152E+02 0.687E+02 0.203E+01 -.345E+01 -.398E+01 0.694E-04 0.679E-05 0.128E-03
0.661E+02 0.306E+02 0.376E+02 -.699E+02 -.310E+02 -.417E+02 0.377E+01 0.364E+00 0.407E+01 -.993E-06 -.479E-04 0.236E-04
0.426E+01 0.109E-01 0.278E+00 -.426E+01 -.112E-01 -.279E+00 0.117E-02 0.506E-03 -.199E-03 -.153E-04 0.131E-05 0.405E-05
-.563E+02 0.308E+02 0.661E+02 0.586E+02 -.335E+02 -.704E+02 -.231E+01 0.265E+01 0.438E+01 0.224E-03 0.567E-04 0.276E-03
-.834E+02 -.210E+02 -.330E+02 0.876E+02 0.227E+02 0.362E+02 -.425E+01 -.168E+01 -.329E+01 0.816E-04 -.185E-03 -.163E-04
0.867E+02 -.355E+01 0.639E+01 -.920E+02 0.220E+01 -.648E+01 0.542E+01 0.134E+01 0.115E+00 -.183E-03 0.128E-03 -.384E-05
0.206E+02 -.730E+02 -.359E+02 -.200E+02 0.776E+02 0.390E+02 -.636E+00 -.467E+01 -.309E+01 0.405E-04 0.243E-03 0.115E-03
0.172E+02 -.321E+02 0.681E+02 -.155E+02 0.332E+02 -.734E+02 -.168E+01 -.112E+01 0.523E+01 0.116E-03 0.172E-03 -.184E-03
-.111E+03 0.217E+03 -.501E+02 0.143E+03 -.232E+03 0.554E+02 -.326E+02 0.152E+02 -.533E+01 0.180E-02 0.151E-03 0.290E-03
-.180E+03 0.147E+03 -.782E+02 0.193E+03 -.167E+03 0.101E+03 -.127E+02 0.197E+02 -.223E+02 0.305E-02 0.927E-03 -.924E-04
0.116E+03 -.314E+02 -.158E+03 -.115E+03 0.235E+02 0.189E+03 -.114E+01 0.796E+01 -.311E+02 0.102E-02 0.211E-03 0.113E-03
-----------------------------------------------------------------------------------------------
0.353E+02 -.308E+02 0.523E+02 0.426E-13 -.178E-13 0.000E+00 -.353E+02 0.308E+02 -.524E+02 0.141E-01 0.247E-02 0.171E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.95310 9.32183 10.16258 0.014226 0.002034 0.022159
7.47616 11.77318 9.02387 -0.072962 0.035712 -0.076025
7.32476 12.90761 9.71438 0.013057 0.093530 0.019916
4.59383 7.47304 11.54422 -0.036174 -0.034699 -0.006661
8.31318 10.60931 9.47677 0.049110 0.009926 0.059154
4.19140 11.46403 10.29344 0.002855 -0.027291 0.058840
6.93323 11.64685 8.07867 0.041799 -0.018148 0.008740
6.67739 13.71991 9.36699 0.071965 -0.100597 0.002287
7.82558 13.06074 10.67396 0.065206 0.014099 -0.007872
4.74407 6.47044 11.96723 0.026506 -0.007007 -0.001292
4.19830 8.14305 12.32275 -0.003777 0.006057 0.033862
3.85206 7.40685 10.73022 -0.024611 -0.044046 0.014524
24.64520 9.98901 9.68899 -0.000781 0.000889 0.001460
8.75890 10.09311 8.60805 -0.012017 0.023415 0.023221
9.13976 10.94838 10.12576 -0.094684 0.017220 -0.018575
3.12176 11.19552 10.27138 0.046610 -0.018238 0.024182
4.31566 12.37615 10.89729 0.003570 -0.002862 -0.023321
4.52596 11.67389 9.26522 -0.023056 0.002053 0.001869
5.85642 7.94134 11.06266 -0.047678 -0.033750 -0.028348
7.57427 9.64146 10.24419 0.056588 0.031475 -0.027809
4.94552 10.41530 10.90237 -0.075753 0.050227 -0.080310
-----------------------------------------------------------------------------------
total drift: 0.010784 -0.013941 -0.046212
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1251991470 eV
energy without entropy= -112.1309970523 energy(sigma->0) = -112.12713178
d Force = 0.1895761E-02[ 0.152E-02, 0.227E-02] d Energy = 0.1999427E-02-0.104E-03
d Force = 0.1875972E+01[ 0.188E+01, 0.187E+01] d Ewald = 0.1875971E+01 0.689E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001999 1 .order -0.001896 -0.002268 -0.001524
(g-gl).g = 0.869E-02 g.g = 0.857E-02 gl.gl = 0.885E-02
g(Force) = 0.857E-02 g(Stress)= 0.000E+00 ortho = 0.240E-03
gamma = 0.98138
trial = 0.25754
opt step = 0.46711 (harmonic = 0.78474) maximal distance =0.00914978
next E = -112.125875 (d E = -0.00268)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 132( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.9657413E-03 (-0.2488378E-01)
number of electron 53.9999906 magnetization 2.0000000
augmentation part 2.4484201 magnetization 0.0446547
free energy = -0.112124234711E+03 energy without entropy= -0.112130032616E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 132( 2) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1308775E-02 (-0.4953328E-03)
number of electron 53.9999906 magnetization 2.0000000
augmentation part 2.4480186 magnetization 0.0446863
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9555
0.9555
free energy = -0.112125543486E+03 energy without entropy= -0.112131341391E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 132( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.5027904E-03 (-0.1378122E-04)
number of electron 53.9999906 magnetization 2.0000000
augmentation part 2.4481325 magnetization 0.0446560
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2742
0.8759 1.6724
free energy = -0.112126046276E+03 energy without entropy= -0.112131844182E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 132( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.2541481E-03 (-0.9924390E-05)
number of electron 53.9999906 magnetization 2.0000000
augmentation part 2.4483336 magnetization 0.0446337
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2558
2.1731 0.9578 0.6364
free energy = -0.112125792128E+03 energy without entropy= -0.112131590033E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 132( 5) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.4545195E-03 (-0.1822214E-05)
number of electron 53.9999906 magnetization 2.0000000
augmentation part 2.4482984 magnetization 0.0446330
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1862
2.2335 0.9429 0.9429 0.6255
free energy = -0.112126246648E+03 energy without entropy= -0.112132044553E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 132( 6) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.1158246E-04 (-0.6240991E-06)
number of electron 53.9999906 magnetization 2.0000000
augmentation part 2.4482272 magnetization 0.0446357
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2293
2.3578 1.2030 1.2030 0.7422 0.6407
free energy = -0.112126235065E+03 energy without entropy= -0.112132032970E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 132( 7) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.1400083E-04 (-0.2128796E-06)
number of electron 53.9999906 magnetization 1.9999999
augmentation part 2.4482240 magnetization 0.0446359
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2164
2.3739 1.2265 1.2265 0.9252 0.9252 0.6208
free energy = -0.112126249066E+03 energy without entropy= -0.112132046971E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 132( 8) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.3848430E-05 (-0.5058137E-07)
number of electron 53.9999906 magnetization 1.9999999
augmentation part 2.4482240 magnetization 0.0446359
free energy = -0.112126252914E+03 energy without entropy= -0.112132050820E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9653 2 -59.0237 3 -58.8714 4 -59.4673 5 -59.9663
6 -59.6733 7 -42.2380 8 -42.2242 9 -42.2027 10 -41.7734
11 -41.6805 12 -41.8005 13 -18.3504 14 -41.9735 15 -41.9897
16 -41.9025 17 -41.9237 18 -41.9888 19 -80.3404 20 -80.5119
21 -80.5050
E-fermi : -4.2625 XC(G=0): -0.2614 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5714 1.00000
2 -25.0208 1.00000
3 -24.8486 1.00000
4 -19.5520 1.00000
5 -17.1619 1.00000
6 -16.8066 1.00000
7 -16.4999 1.00000
8 -14.2558 1.00000
9 -12.9152 1.00000
10 -12.0635 1.00000
11 -11.9011 1.00000
12 -11.4928 1.00000
13 -11.0544 1.00000
14 -10.9460 1.00000
15 -10.8209 1.00000
16 -10.4903 1.00000
17 -10.3087 1.00000
18 -9.9102 1.00000
19 -9.2900 1.00000
20 -8.2918 1.00000
21 -7.6415 1.00000
22 -7.5359 1.00000
23 -7.4280 1.00000
24 -7.2767 1.00000
25 -6.8267 1.00000
26 -6.7315 1.00000
27 -6.4609 1.00000
28 -4.4309 1.00000
29 -1.5419 -0.00000
30 -0.5436 -0.00000
31 -0.2785 -0.00000
32 -0.1492 -0.00000
33 -0.0781 -0.00000
34 0.0421 -0.00000
35 0.1664 -0.00000
36 0.2292 -0.00000
37 0.2556 -0.00000
38 0.3019 -0.00000
39 0.3375 -0.00000
40 0.3604 -0.00000
41 0.3820 -0.00000
42 0.4038 -0.00000
43 0.4125 -0.00000
44 0.4753 -0.00000
45 0.4988 -0.00000
46 0.5260 -0.00000
47 0.5559 -0.00000
48 0.5810 -0.00000
49 0.6271 -0.00000
50 0.6575 -0.00000
51 0.6794 -0.00000
52 0.6856 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4549 1.00000
2 -24.8984 1.00000
3 -24.7445 1.00000
4 -19.5388 1.00000
5 -17.1282 1.00000
6 -16.7788 1.00000
7 -16.4747 1.00000
8 -14.2140 1.00000
9 -12.8285 1.00000
10 -12.0197 1.00000
11 -11.8634 1.00000
12 -11.4294 1.00000
13 -10.9903 1.00000
14 -10.8921 1.00000
15 -10.7925 1.00000
16 -10.4615 1.00000
17 -10.2873 1.00000
18 -9.8876 1.00000
19 -9.2181 1.00000
20 -8.0177 1.00000
21 -7.5593 1.00000
22 -7.2833 1.00000
23 -7.1931 1.00000
24 -6.7879 1.00000
25 -6.6269 1.00000
26 -6.3968 1.00000
27 -2.8010 -0.00000
28 -1.4400 -0.00000
29 -0.4837 -0.00000
30 -0.2191 -0.00000
31 -0.0985 -0.00000
32 0.0171 -0.00000
33 0.1110 -0.00000
34 0.1978 -0.00000
35 0.2916 -0.00000
36 0.3151 -0.00000
37 0.3757 -0.00000
38 0.3986 -0.00000
39 0.4447 -0.00000
40 0.4734 -0.00000
41 0.5000 -0.00000
42 0.5194 -0.00000
43 0.5245 -0.00000
44 0.5645 -0.00000
45 0.5841 -0.00000
46 0.6261 -0.00000
47 0.6495 -0.00000
48 0.6755 -0.00000
49 0.7169 -0.00000
50 0.7488 -0.00000
51 0.7516 -0.00000
52 0.7929 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.680 27.464 0.000 -0.003 0.001 0.001 -0.006 0.003
27.464 38.333 0.001 -0.005 0.002 0.001 -0.008 0.004
0.000 0.001 4.364 0.000 0.000 8.142 0.000 0.000
-0.003 -0.005 0.000 4.369 0.002 0.000 8.150 0.003
0.001 0.002 0.000 0.002 4.364 0.000 0.003 8.142
0.001 0.001 8.142 0.000 0.000 15.200 0.000 0.000
-0.006 -0.008 0.000 8.150 0.003 0.000 15.214 0.006
0.003 0.004 0.000 0.003 8.142 0.000 0.006 15.200
pseudopotential strength for first ion, spin component: 2
19.611 27.369 0.003 0.020 0.008 0.005 0.037 0.016
27.369 38.201 0.004 0.027 0.012 0.008 0.051 0.022
0.003 0.004 4.340 -0.001 -0.001 8.097 -0.003 -0.002
0.020 0.027 -0.001 4.330 -0.003 -0.003 8.079 -0.006
0.008 0.012 -0.001 -0.003 4.341 -0.002 -0.006 8.098
0.005 0.008 8.097 -0.003 -0.002 15.117 -0.005 -0.004
0.037 0.051 -0.003 8.079 -0.006 -0.005 15.083 -0.011
0.016 0.022 -0.002 -0.006 8.098 -0.004 -0.011 15.119
total augmentation occupancy for first ion, spin component: 1
10.157 -5.298 0.050 2.912 0.915 -0.005 -1.053 -0.327
-5.298 3.088 -0.034 -1.954 -0.632 -0.000 0.623 0.198
0.050 -0.034 5.128 -0.482 -0.338 -1.649 0.184 0.146
2.912 -1.954 -0.482 3.153 -0.745 0.183 -0.837 0.297
0.915 -0.632 -0.338 -0.745 5.515 0.145 0.298 -1.798
-0.005 -0.000 -1.649 0.183 0.145 0.554 -0.068 -0.057
-1.053 0.623 0.184 -0.837 0.298 -0.068 0.261 -0.108
-0.327 0.198 0.146 0.297 -1.798 -0.057 -0.108 0.613
total augmentation occupancy for first ion, spin component: 2
0.594 -0.397 0.010 0.033 0.008 -0.000 0.022 0.007
-0.397 0.363 -0.034 -0.299 -0.093 0.003 0.015 0.005
0.010 -0.034 0.112 0.046 0.015 -0.044 -0.000 0.001
0.033 -0.299 0.046 0.625 0.162 0.000 -0.063 -0.006
0.008 -0.093 0.015 0.162 0.166 0.001 -0.005 -0.052
-0.000 0.003 -0.044 0.000 0.001 0.017 -0.001 -0.001
0.022 0.015 -0.000 -0.063 -0.005 -0.001 0.009 -0.003
0.007 0.005 0.001 -0.006 -0.052 -0.001 -0.003 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1063.95166 2613.73891 706.19584 188.68822 -674.92289 -527.72072
Hartree 1645.69741 3090.03838 1559.23546 204.43736 -545.07406 -444.79077
E(xc) -214.76147 -214.31689 -215.09730 -0.27567 -0.19697 0.09318
Local -3270.92615 -6264.07491 -2842.70612 -394.86490 1208.43923 970.17153
n-local -87.63251 -89.40084 -94.42249 1.16994 -4.49667 -3.08614
augment 13.73463 14.31223 15.29263 -0.26161 1.32965 0.62774
Kinetic 845.96297 845.86956 867.28934 1.68014 14.70904 4.52001
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0293059 -2.8894151 -3.2684955 0.5734778 -0.2126717 -0.1851761
in kB -0.4044571 -0.3857796 -0.4363925 0.0765678 -0.0283948 -0.0247237
external PRESSURE = -0.4088764 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.387E+02 0.614E+02 0.132E+03 -.398E+02 -.618E+02 -.132E+03 0.105E+01 0.481E+00 0.486E+00 0.171E-02 -.172E-04 0.237E-03
-.400E+02 -.705E+02 0.145E+03 0.401E+02 0.702E+02 -.145E+03 -.970E-01 0.204E+00 0.329E+00 0.127E-02 -.264E-03 0.123E-03
-.307E+02 -.207E+03 -.283E+02 0.307E+02 0.208E+03 0.287E+02 0.162E-01 -.418E+00 -.355E+00 0.133E-02 0.213E-03 0.237E-04
0.152E+03 0.142E+03 -.846E+02 -.158E+03 -.144E+03 0.873E+02 0.572E+01 0.223E+01 -.273E+01 0.738E-03 -.173E-03 0.248E-03
-.202E+03 -.201E+02 0.782E+02 0.206E+03 0.239E+02 -.812E+02 -.438E+01 -.379E+01 0.305E+01 0.104E-02 -.701E-03 0.993E-03
0.170E+03 -.144E+03 0.429E+02 -.174E+03 0.149E+03 -.456E+02 0.369E+01 -.515E+01 0.270E+01 0.556E-04 0.333E-03 0.136E-03
0.218E+02 -.832E+01 0.808E+02 -.246E+02 0.769E+01 -.857E+02 0.280E+01 0.606E+00 0.487E+01 0.235E-03 0.728E-05 -.560E-04
0.267E+02 -.714E+02 0.197E+02 -.300E+02 0.755E+02 -.215E+02 0.333E+01 -.421E+01 0.178E+01 0.231E-03 0.695E-04 -.337E-04
-.360E+02 -.415E+02 -.567E+02 0.387E+02 0.423E+02 0.617E+02 -.258E+01 -.784E+00 -.500E+01 0.273E-03 -.386E-04 0.506E-04
0.821E+01 0.766E+02 -.353E+02 -.741E+01 -.818E+02 0.375E+02 -.773E+00 0.517E+01 -.219E+01 0.111E-03 -.511E-04 0.713E-04
0.455E+02 -.117E+02 -.647E+02 -.475E+02 0.151E+02 0.687E+02 0.203E+01 -.344E+01 -.398E+01 0.927E-04 -.352E-04 0.115E-03
0.661E+02 0.306E+02 0.375E+02 -.698E+02 -.310E+02 -.416E+02 0.377E+01 0.369E+00 0.406E+01 0.334E-04 -.727E-04 0.486E-04
0.426E+01 0.107E-01 0.278E+00 -.426E+01 -.109E-01 -.279E+00 0.116E-02 0.505E-03 -.193E-03 -.179E-04 -.118E-05 0.402E-05
-.564E+02 0.308E+02 0.659E+02 0.587E+02 -.334E+02 -.702E+02 -.232E+01 0.264E+01 0.436E+01 0.174E-03 0.129E-04 0.248E-03
-.833E+02 -.210E+02 -.331E+02 0.875E+02 0.227E+02 0.364E+02 -.424E+01 -.169E+01 -.330E+01 0.669E-04 -.179E-03 0.339E-04
0.867E+02 -.360E+01 0.632E+01 -.921E+02 0.224E+01 -.641E+01 0.544E+01 0.134E+01 0.112E+00 -.119E-03 0.402E-04 0.285E-04
0.205E+02 -.730E+02 -.360E+02 -.199E+02 0.777E+02 0.390E+02 -.646E+00 -.467E+01 -.309E+01 0.674E-04 0.142E-03 0.130E-03
0.172E+02 -.320E+02 0.681E+02 -.156E+02 0.331E+02 -.733E+02 -.167E+01 -.111E+01 0.523E+01 0.125E-03 0.814E-04 -.122E-03
-.111E+03 0.217E+03 -.501E+02 0.143E+03 -.232E+03 0.554E+02 -.326E+02 0.152E+02 -.533E+01 0.150E-02 -.167E-03 0.476E-03
-.180E+03 0.147E+03 -.776E+02 0.193E+03 -.166E+03 0.998E+02 -.126E+02 0.197E+02 -.222E+02 0.250E-02 0.498E-03 0.242E-03
0.116E+03 -.313E+02 -.158E+03 -.115E+03 0.233E+02 0.189E+03 -.113E+01 0.802E+01 -.311E+02 0.995E-03 -.234E-03 0.379E-03
-----------------------------------------------------------------------------------------------
0.352E+02 -.308E+02 0.522E+02 -.853E-13 0.000E+00 -.284E-13 -.352E+02 0.308E+02 -.523E+02 0.124E-01 -.536E-03 0.338E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.95170 9.32096 10.16166 -0.013503 0.005256 0.020172
7.47568 11.77505 9.02201 0.004359 -0.024702 -0.027548
7.32836 12.90956 9.71213 -0.010060 0.132178 0.044356
4.59314 7.47176 11.54464 -0.033749 -0.031338 0.006547
8.31351 10.60985 9.47768 0.007012 0.031003 0.018400
4.18990 11.46322 10.29434 0.025300 -0.028757 0.034084
6.93398 11.64830 8.07781 0.019244 -0.022957 -0.025670
6.68149 13.72342 9.36621 0.080247 -0.107887 0.002883
7.82902 13.06138 10.67252 0.062778 0.010126 -0.023851
4.74463 6.46905 11.96826 0.023777 0.007825 -0.007621
4.19755 8.14226 12.32389 0.006064 -0.009129 0.014024
3.85053 7.40450 10.73109 -0.015823 -0.041659 0.021081
24.64518 9.98909 9.68909 -0.000867 0.000744 0.001575
8.76225 10.09411 8.60938 -0.024441 0.029977 0.039058
9.13855 10.94938 10.12825 -0.100491 0.016666 -0.012372
3.12087 11.19562 10.27313 0.020803 -0.022820 0.025530
4.31587 12.37492 10.89759 0.004392 0.009877 -0.015781
4.52355 11.67223 9.26531 -0.026106 0.004460 0.009901
5.85571 7.94064 11.06203 -0.062696 -0.041012 -0.022249
7.57144 9.64180 10.24203 0.101101 0.042177 -0.028360
4.94360 10.41387 10.90191 -0.067343 0.039973 -0.074158
-----------------------------------------------------------------------------------
total drift: 0.012590 -0.010960 -0.048141
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1262529144 eV
energy without entropy= -112.1320508197 energy(sigma->0) = -112.12818555
d Force = 0.9974107E-03[ 0.755E-03, 0.124E-02] d Energy = 0.1053767E-02-0.564E-04
d Force = 0.1532833E+01[ 0.154E+01, 0.153E+01] d Ewald = 0.1532832E+01 0.330E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 133( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.4295513E-02 (-0.9953337E-01)
number of electron 53.9999903 magnetization 1.9999999
augmentation part 2.4488167 magnetization 0.0444591
free energy = -0.112121953553E+03 energy without entropy= -0.112127751458E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 133( 2) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3334428E-02 (-0.1976024E-02)
number of electron 53.9999903 magnetization 1.9999999
augmentation part 2.4481065 magnetization 0.0445236
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9560
0.9560
free energy = -0.112125287981E+03 energy without entropy= -0.112131085886E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 133( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1009022E-02 (-0.5462496E-04)
number of electron 53.9999903 magnetization 1.9999999
augmentation part 2.4482849 magnetization 0.0444713
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2750
0.8806 1.6693
free energy = -0.112126297003E+03 energy without entropy= -0.112132094908E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 133( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.4929036E-03 (-0.3921357E-04)
number of electron 53.9999903 magnetization 1.9999999
augmentation part 2.4486576 magnetization 0.0444277
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2572
2.1705 0.9636 0.6374
free energy = -0.112125804099E+03 energy without entropy= -0.112131602004E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 133( 5) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1002001E-02 (-0.7359234E-05)
number of electron 53.9999903 magnetization 1.9999999
augmentation part 2.4485779 magnetization 0.0444231
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1832
2.2327 0.9374 0.9374 0.6254
free energy = -0.112126806100E+03 energy without entropy= -0.112132604006E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 133( 6) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.3073292E-04 (-0.2484659E-05)
number of electron 53.9999903 magnetization 1.9999999
augmentation part 2.4484355 magnetization 0.0444316
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2107
2.3482 1.1732 1.1732 0.7151 0.6441
free energy = -0.112126775368E+03 energy without entropy= -0.112132573273E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 133( 7) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3371959E-04 (-0.4347343E-06)
number of electron 53.9999903 magnetization 1.9999999
augmentation part 2.4484473 magnetization 0.0444310
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2171
2.3819 1.2637 1.2637 0.8869 0.8869 0.6193
free energy = -0.112126809087E+03 energy without entropy= -0.112132606992E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 133( 8) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.1387224E-04 (-0.1775178E-06)
number of electron 53.9999903 magnetization 1.9999999
augmentation part 2.4484516 magnetization 0.0444307
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2119
2.4864 1.4843 1.2594 0.9683 0.9683 0.6913 0.6251
free energy = -0.112126822959E+03 energy without entropy= -0.112132620865E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 133( 9) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2847689E-04 (-0.5419210E-07)
number of electron 53.9999903 magnetization 1.9999999
augmentation part 2.4484584 magnetization 0.0444296
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2320
2.4873 1.5466 1.5466 1.0786 0.9494 0.9494 0.6753 0.6226
free energy = -0.112126851436E+03 energy without entropy= -0.112132649342E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 133( 10) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.9893492E-05 (-0.2548986E-07)
number of electron 53.9999903 magnetization 1.9999999
augmentation part 2.4484584 magnetization 0.0444296
free energy = -0.112126861330E+03 energy without entropy= -0.112132659235E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9621 2 -59.0224 3 -58.8703 4 -59.4715 5 -59.9767
6 -59.6660 7 -42.2681 8 -42.2138 9 -42.1955 10 -41.7653
11 -41.6672 12 -41.7966 13 -18.8347 14 -41.9652 15 -41.9975
16 -41.9119 17 -41.9278 18 -41.9778 19 -80.3377 20 -80.5195
21 -80.4989
E-fermi : -4.2577 XC(G=0): -0.2627 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5704 1.00000
2 -25.0217 1.00000
3 -24.8414 1.00000
4 -19.5486 1.00000
5 -17.1615 1.00000
6 -16.8023 1.00000
7 -16.4931 1.00000
8 -14.2583 1.00000
9 -12.9177 1.00000
10 -12.0635 1.00000
11 -11.8939 1.00000
12 -11.4884 1.00000
13 -11.0529 1.00000
14 -10.9421 1.00000
15 -10.8247 1.00000
16 -10.4848 1.00000
17 -10.3038 1.00000
18 -9.9120 1.00000
19 -9.2939 1.00000
20 -8.2900 1.00000
21 -7.6362 1.00000
22 -7.5357 1.00000
23 -7.4257 1.00000
24 -7.2779 1.00000
25 -6.8306 1.00000
26 -6.7287 1.00000
27 -6.4620 1.00000
28 -4.4261 1.00000
29 -1.5300 -0.00000
30 -0.5399 -0.00000
31 -0.2788 -0.00000
32 -0.1507 -0.00000
33 -0.0772 -0.00000
34 0.0412 -0.00000
35 0.1661 -0.00000
36 0.2282 -0.00000
37 0.2538 -0.00000
38 0.3005 -0.00000
39 0.3355 -0.00000
40 0.3588 -0.00000
41 0.3823 -0.00000
42 0.4024 -0.00000
43 0.4132 -0.00000
44 0.4747 -0.00000
45 0.4974 -0.00000
46 0.5260 -0.00000
47 0.5557 -0.00000
48 0.5811 -0.00000
49 0.6258 -0.00000
50 0.6564 -0.00000
51 0.6790 -0.00000
52 0.6845 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4538 1.00000
2 -24.8996 1.00000
3 -24.7374 1.00000
4 -19.5356 1.00000
5 -17.1276 1.00000
6 -16.7744 1.00000
7 -16.4679 1.00000
8 -14.2172 1.00000
9 -12.8312 1.00000
10 -12.0181 1.00000
11 -11.8574 1.00000
12 -11.4248 1.00000
13 -10.9892 1.00000
14 -10.8877 1.00000
15 -10.7967 1.00000
16 -10.4558 1.00000
17 -10.2826 1.00000
18 -9.8890 1.00000
19 -9.2239 1.00000
20 -8.0138 1.00000
21 -7.5548 1.00000
22 -7.2809 1.00000
23 -7.1956 1.00000
24 -6.7922 1.00000
25 -6.6240 1.00000
26 -6.3983 1.00000
27 -2.7940 -0.00000
28 -1.4295 -0.00000
29 -0.4792 -0.00000
30 -0.2189 -0.00000
31 -0.1010 -0.00000
32 0.0176 -0.00000
33 0.1101 -0.00000
34 0.1974 -0.00000
35 0.2895 -0.00000
36 0.3105 -0.00000
37 0.3768 -0.00000
38 0.3973 -0.00000
39 0.4416 -0.00000
40 0.4736 -0.00000
41 0.4983 -0.00000
42 0.5183 -0.00000
43 0.5245 -0.00000
44 0.5631 -0.00000
45 0.5806 -0.00000
46 0.6247 -0.00000
47 0.6484 -0.00000
48 0.6741 -0.00000
49 0.7179 -0.00000
50 0.7478 -0.00000
51 0.7492 -0.00000
52 0.7892 -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
soft charge-density along one line, spin component 2
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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27.464 38.333 0.001 -0.005 0.002 0.001 -0.008 0.004
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-0.003 -0.005 0.000 4.368 0.002 0.000 8.150 0.003
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pseudopotential strength for first ion, spin component: 2
19.611 27.369 0.003 0.020 0.009 0.005 0.037 0.016
27.369 38.201 0.004 0.027 0.012 0.008 0.051 0.022
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0.005 0.008 8.097 -0.003 -0.002 15.117 -0.005 -0.004
0.037 0.051 -0.003 8.079 -0.006 -0.005 15.083 -0.011
0.016 0.022 -0.002 -0.006 8.098 -0.004 -0.011 15.119
total augmentation occupancy for first ion, spin component: 1
10.182 -5.314 0.056 2.910 0.945 -0.007 -1.052 -0.338
-5.314 3.096 -0.038 -1.952 -0.652 0.001 0.622 0.205
0.056 -0.038 5.129 -0.484 -0.328 -1.649 0.184 0.142
2.910 -1.952 -0.484 3.157 -0.747 0.184 -0.839 0.298
0.945 -0.652 -0.328 -0.747 5.540 0.142 0.299 -1.808
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-0.338 0.205 0.142 0.298 -1.808 -0.055 -0.109 0.617
total augmentation occupancy for first ion, spin component: 2
0.594 -0.398 0.011 0.033 0.009 -0.000 0.022 0.007
-0.398 0.364 -0.035 -0.299 -0.094 0.003 0.015 0.005
0.011 -0.035 0.112 0.046 0.016 -0.044 -0.000 0.001
0.033 -0.299 0.046 0.624 0.162 0.000 -0.063 -0.006
0.009 -0.094 0.016 0.162 0.167 0.001 -0.005 -0.052
-0.000 0.003 -0.044 0.000 0.001 0.017 -0.001 -0.001
0.022 0.015 -0.000 -0.063 -0.005 -0.001 0.009 -0.003
0.007 0.005 0.001 -0.006 -0.052 -0.001 -0.003 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1062.42583 2613.76979 704.60804 191.43615 -674.29408 -527.69222
Hartree 1644.13575 3089.91852 1557.90843 205.94400 -544.99343 -444.98675
E(xc) -214.75265 -214.30265 -215.08651 -0.27319 -0.19468 0.09378
Local -3267.77260 -6263.97496 -2839.88101 -398.90329 1207.87605 970.35816
n-local -87.59659 -89.39864 -94.42245 1.19477 -4.49232 -3.09248
augment 13.73838 14.31829 15.30825 -0.26816 1.32346 0.63117
Kinetic 845.79630 845.75559 867.29694 1.49740 14.63429 4.56999
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0814160 -2.9699013 -3.3241657 0.6276819 -0.1407182 -0.1183491
in kB -0.4114146 -0.3965257 -0.4438252 0.0838048 -0.0187880 -0.0158014
external PRESSURE = -0.4172552 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.391E+02 0.614E+02 0.132E+03 -.401E+02 -.618E+02 -.132E+03 0.987E+00 0.463E+00 0.485E+00 0.101E-02 0.195E-03 0.214E-03
-.395E+02 -.696E+02 0.145E+03 0.397E+02 0.693E+02 -.145E+03 0.942E-02 0.183E+00 0.381E+00 0.949E-03 0.234E-04 0.123E-03
-.314E+02 -.207E+03 -.282E+02 0.314E+02 0.208E+03 0.286E+02 -.358E-01 -.397E+00 -.322E+00 0.102E-02 -.272E-03 0.201E-04
0.152E+03 0.142E+03 -.847E+02 -.158E+03 -.144E+03 0.875E+02 0.571E+01 0.223E+01 -.272E+01 0.355E-03 -.171E-03 0.375E-03
-.202E+03 -.203E+02 0.774E+02 0.206E+03 0.242E+02 -.805E+02 -.443E+01 -.382E+01 0.299E+01 0.119E-02 0.169E-03 0.203E-03
0.170E+03 -.145E+03 0.427E+02 -.173E+03 0.150E+03 -.454E+02 0.371E+01 -.516E+01 0.266E+01 0.583E-03 -.924E-04 0.288E-03
0.219E+02 -.825E+01 0.809E+02 -.247E+02 0.760E+01 -.859E+02 0.281E+01 0.618E+00 0.491E+01 0.268E-03 0.260E-04 0.487E-04
0.266E+02 -.713E+02 0.196E+02 -.298E+02 0.754E+02 -.213E+02 0.332E+01 -.421E+01 0.176E+01 0.234E-03 -.128E-04 -.639E-05
-.360E+02 -.413E+02 -.567E+02 0.387E+02 0.421E+02 0.616E+02 -.257E+01 -.770E+00 -.500E+01 0.237E-03 -.779E-04 0.419E-04
0.805E+01 0.765E+02 -.353E+02 -.724E+01 -.816E+02 0.375E+02 -.784E+00 0.516E+01 -.219E+01 0.917E-04 -.802E-04 0.993E-04
0.454E+02 -.117E+02 -.647E+02 -.474E+02 0.151E+02 0.686E+02 0.201E+01 -.342E+01 -.396E+01 0.773E-04 -.162E-04 0.127E-03
0.660E+02 0.307E+02 0.374E+02 -.698E+02 -.311E+02 -.414E+02 0.377E+01 0.380E+00 0.405E+01 0.161E-04 -.662E-04 0.550E-04
0.426E+01 0.102E-01 0.278E+00 -.426E+01 -.105E-01 -.279E+00 0.113E-02 0.503E-03 -.185E-03 -.217E-04 -.299E-05 0.380E-05
-.567E+02 0.306E+02 0.656E+02 0.590E+02 -.332E+02 -.698E+02 -.234E+01 0.262E+01 0.434E+01 0.255E-03 -.147E-06 0.538E-04
-.831E+02 -.210E+02 -.334E+02 0.872E+02 0.227E+02 0.367E+02 -.423E+01 -.169E+01 -.331E+01 0.249E-03 -.352E-04 0.111E-03
0.868E+02 -.370E+01 0.619E+01 -.923E+02 0.233E+01 -.627E+01 0.546E+01 0.134E+01 0.105E+00 0.455E-05 0.906E-05 0.521E-04
0.203E+02 -.731E+02 -.360E+02 -.196E+02 0.778E+02 0.391E+02 -.666E+00 -.468E+01 -.310E+01 0.128E-03 0.256E-04 0.935E-04
0.172E+02 -.319E+02 0.681E+02 -.156E+02 0.331E+02 -.733E+02 -.166E+01 -.110E+01 0.522E+01 0.165E-03 0.155E-04 -.100E-04
-.111E+03 0.217E+03 -.499E+02 0.143E+03 -.232E+03 0.553E+02 -.325E+02 0.152E+02 -.532E+01 0.158E-02 0.244E-03 0.430E-03
-.179E+03 0.146E+03 -.762E+02 0.192E+03 -.166E+03 0.982E+02 -.125E+02 0.197E+02 -.221E+02 0.174E-02 -.236E-04 0.709E-03
0.116E+03 -.310E+02 -.158E+03 -.115E+03 0.229E+02 0.188E+03 -.113E+01 0.813E+01 -.310E+02 0.130E-02 0.496E-04 0.332E-03
-----------------------------------------------------------------------------------------------
0.351E+02 -.308E+02 0.520E+02 0.142E-13 -.355E-13 -.171E-12 -.351E+02 0.308E+02 -.521E+02 0.114E-01 -.926E-04 0.336E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.94889 9.31923 10.15983 -0.069077 0.008522 0.015610
7.47472 11.77879 9.01829 0.160372 -0.141521 0.075359
7.33556 12.91345 9.70763 -0.059442 0.207385 0.092118
4.59176 7.46920 11.54547 -0.029723 -0.024325 0.034484
8.31416 10.61095 9.47951 -0.077643 0.069930 -0.064393
4.18690 11.46160 10.29616 0.072983 -0.032375 -0.015532
6.93547 11.65120 8.07609 -0.026200 -0.032646 -0.095834
6.68970 13.73044 9.36466 0.097245 -0.122401 0.003675
7.83590 13.06265 10.66965 0.058094 0.002546 -0.056099
4.74574 6.46628 11.97032 0.018323 0.037495 -0.020564
4.19605 8.14067 12.32618 0.025710 -0.039140 -0.025682
3.84746 7.39979 10.73282 0.001789 -0.036673 0.033689
24.64513 9.98926 9.68928 -0.000898 0.000604 0.001539
8.76896 10.09613 8.61205 -0.049660 0.043160 0.070599
9.13614 10.95139 10.13324 -0.112121 0.015708 -0.000299
3.11911 11.19584 10.27664 -0.030876 -0.031769 0.028142
4.31630 12.37247 10.89820 0.006230 0.035270 -0.001036
4.51873 11.66891 9.26550 -0.031993 0.009447 0.025870
5.85430 7.93922 11.06076 -0.092177 -0.054884 -0.010409
7.56576 9.64250 10.23771 0.189708 0.064843 -0.029291
4.93976 10.41100 10.90100 -0.050644 0.020822 -0.061946
-----------------------------------------------------------------------------------
total drift: 0.013240 -0.008078 -0.046492
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1268613297 eV
energy without entropy= -112.1326592351 energy(sigma->0) = -112.12879396
d Force = 0.5198328E-03[-0.470E-03, 0.151E-02] d Energy = 0.6084154E-03-0.886E-04
d Force = 0.3082732E+01[ 0.309E+01, 0.307E+01] d Ewald = 0.3082730E+01 0.223E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 134( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.9372293E-03 (-0.2620582E-01)
number of electron 53.9999905 magnetization 1.9999999
augmentation part 2.4489786 magnetization 0.0443873
free energy = -0.112125914207E+03 energy without entropy= -0.112131712112E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 134( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1437629E-02 (-0.5225750E-03)
number of electron 53.9999905 magnetization 1.9999999
augmentation part 2.4484691 magnetization 0.0444321
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9648
0.9648
free energy = -0.112127351836E+03 energy without entropy= -0.112133149741E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 134( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.5762062E-03 (-0.1427645E-04)
number of electron 53.9999905 magnetization 1.9999999
augmentation part 2.4486328 magnetization 0.0444026
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3255
0.8937 1.7572
free energy = -0.112127928042E+03 energy without entropy= -0.112133725947E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 134( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.3171119E-03 (-0.1205209E-04)
number of electron 53.9999905 magnetization 1.9999999
augmentation part 2.4489134 magnetization 0.0443806
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2550
2.1800 0.9346 0.6503
free energy = -0.112127610930E+03 energy without entropy= -0.112133408835E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 134( 5) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.5399766E-03 (-0.1992696E-05)
number of electron 53.9999905 magnetization 1.9999999
augmentation part 2.4488644 magnetization 0.0443817
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2245
2.2785 0.9945 0.9945 0.6306
free energy = -0.112128150907E+03 energy without entropy= -0.112133948812E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 134( 6) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.2741920E-04 (-0.1515493E-05)
number of electron 53.9999905 magnetization 1.9999999
augmentation part 2.4487274 magnetization 0.0443884
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1795
2.3624 1.0859 1.0859 0.7104 0.6530
free energy = -0.112128123487E+03 energy without entropy= -0.112133921393E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 134( 7) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2535424E-04 (-0.1870062E-06)
number of electron 53.9999905 magnetization 1.9999999
augmentation part 2.4487441 magnetization 0.0443868
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1940
2.3513 0.9621 0.9621 1.1348 1.1348 0.6187
free energy = -0.112128148842E+03 energy without entropy= -0.112133946747E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 134( 8) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.2406717E-05 (-0.9125802E-07)
number of electron 53.9999905 magnetization 1.9999999
augmentation part 2.4487441 magnetization 0.0443868
free energy = -0.112128151248E+03 energy without entropy= -0.112133949154E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9650 2 -59.0240 3 -58.8694 4 -59.4736 5 -59.9776
6 -59.6638 7 -42.2695 8 -42.2265 9 -42.1961 10 -41.7655
11 -41.6653 12 -41.7961 13 -18.6240 14 -41.9628 15 -41.9983
16 -41.9107 17 -41.9267 18 -41.9755 19 -80.3381 20 -80.5204
21 -80.5009
E-fermi : -4.2567 XC(G=0): -0.2627 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5725 1.00000
2 -25.0268 1.00000
3 -24.8427 1.00000
4 -19.5420 1.00000
5 -17.1617 1.00000
6 -16.8008 1.00000
7 -16.4925 1.00000
8 -14.2616 1.00000
9 -12.9203 1.00000
10 -12.0668 1.00000
11 -11.8938 1.00000
12 -11.4875 1.00000
13 -11.0530 1.00000
14 -10.9431 1.00000
15 -10.8276 1.00000
16 -10.4854 1.00000
17 -10.3044 1.00000
18 -9.9123 1.00000
19 -9.2959 1.00000
20 -8.2899 1.00000
21 -7.6345 1.00000
22 -7.5356 1.00000
23 -7.4237 1.00000
24 -7.2774 1.00000
25 -6.8264 1.00000
26 -6.7272 1.00000
27 -6.4619 1.00000
28 -4.4251 1.00000
29 -1.5336 -0.00000
30 -0.5384 -0.00000
31 -0.2772 -0.00000
32 -0.1492 -0.00000
33 -0.0757 -0.00000
34 0.0411 -0.00000
35 0.1669 -0.00000
36 0.2284 -0.00000
37 0.2552 -0.00000
38 0.3024 -0.00000
39 0.3346 -0.00000
40 0.3582 -0.00000
41 0.3828 -0.00000
42 0.4019 -0.00000
43 0.4138 -0.00000
44 0.4756 -0.00000
45 0.4992 -0.00000
46 0.5260 -0.00000
47 0.5557 -0.00000
48 0.5773 -0.00000
49 0.6231 -0.00000
50 0.6572 -0.00000
51 0.6786 -0.00000
52 0.6874 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4558 1.00000
2 -24.9046 1.00000
3 -24.7389 1.00000
4 -19.5291 1.00000
5 -17.1277 1.00000
6 -16.7729 1.00000
7 -16.4672 1.00000
8 -14.2207 1.00000
9 -12.8337 1.00000
10 -12.0210 1.00000
11 -11.8576 1.00000
12 -11.4238 1.00000
13 -10.9889 1.00000
14 -10.8888 1.00000
15 -10.7997 1.00000
16 -10.4564 1.00000
17 -10.2832 1.00000
18 -9.8897 1.00000
19 -9.2264 1.00000
20 -8.0129 1.00000
21 -7.5530 1.00000
22 -7.2792 1.00000
23 -7.1950 1.00000
24 -6.7879 1.00000
25 -6.6228 1.00000
26 -6.3984 1.00000
27 -2.7933 -0.00000
28 -1.4335 -0.00000
29 -0.4767 -0.00000
30 -0.2171 -0.00000
31 -0.0982 -0.00000
32 0.0209 -0.00000
33 0.1106 -0.00000
34 0.1988 -0.00000
35 0.2900 -0.00000
36 0.3100 -0.00000
37 0.3811 -0.00000
38 0.4002 -0.00000
39 0.4408 -0.00000
40 0.4756 -0.00000
41 0.4986 -0.00000
42 0.5190 -0.00000
43 0.5257 -0.00000
44 0.5635 -0.00000
45 0.5781 -0.00000
46 0.6255 -0.00000
47 0.6483 -0.00000
48 0.6780 -0.00000
49 0.7170 -0.00000
50 0.7434 -0.00000
51 0.7469 -0.00000
52 0.7903 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.680 27.464 0.000 -0.003 0.001 0.001 -0.006 0.003
27.464 38.333 0.000 -0.004 0.002 0.001 -0.008 0.004
0.000 0.000 4.364 0.000 0.000 8.142 0.000 0.000
-0.003 -0.004 0.000 4.368 0.002 0.000 8.150 0.003
0.001 0.002 0.000 0.002 4.364 0.000 0.003 8.142
0.001 0.001 8.142 0.000 0.000 15.200 0.000 0.000
-0.006 -0.008 0.000 8.150 0.003 0.000 15.214 0.006
0.003 0.004 0.000 0.003 8.142 0.000 0.006 15.200
pseudopotential strength for first ion, spin component: 2
19.611 27.369 0.003 0.020 0.009 0.005 0.037 0.016
27.369 38.201 0.004 0.027 0.012 0.007 0.051 0.023
0.003 0.004 4.340 -0.001 -0.001 8.097 -0.003 -0.002
0.020 0.027 -0.001 4.330 -0.003 -0.003 8.078 -0.006
0.009 0.012 -0.001 -0.003 4.341 -0.002 -0.006 8.098
0.005 0.007 8.097 -0.003 -0.002 15.117 -0.005 -0.004
0.037 0.051 -0.003 8.078 -0.006 -0.005 15.082 -0.011
0.016 0.023 -0.002 -0.006 8.098 -0.004 -0.011 15.119
total augmentation occupancy for first ion, spin component: 1
10.175 -5.310 0.060 2.906 0.941 -0.009 -1.051 -0.336
-5.310 3.095 -0.041 -1.951 -0.649 0.002 0.621 0.204
0.060 -0.041 5.126 -0.483 -0.328 -1.648 0.184 0.142
2.906 -1.951 -0.483 3.155 -0.749 0.184 -0.838 0.299
0.941 -0.649 -0.328 -0.749 5.534 0.142 0.300 -1.806
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-0.336 0.204 0.142 0.299 -1.806 -0.055 -0.109 0.616
total augmentation occupancy for first ion, spin component: 2
0.594 -0.398 0.011 0.034 0.009 -0.000 0.022 0.007
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0.011 -0.035 0.113 0.046 0.016 -0.044 -0.000 0.001
0.034 -0.299 0.046 0.624 0.162 0.000 -0.063 -0.006
0.009 -0.094 0.016 0.162 0.167 0.001 -0.005 -0.052
-0.000 0.003 -0.044 0.000 0.001 0.017 -0.001 -0.001
0.022 0.015 -0.000 -0.063 -0.005 -0.001 0.009 -0.003
0.007 0.005 0.001 -0.006 -0.052 -0.001 -0.003 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1061.32885 2614.18748 703.65319 192.41668 -674.47231 -527.58217
Hartree 1643.23887 3089.91891 1557.14491 206.71025 -544.91406 -445.01343
E(xc) -214.75058 -214.29825 -215.08550 -0.27234 -0.19547 0.09436
Local -3265.74946 -6264.34802 -2838.22594 -400.63389 1207.89883 970.29061
n-local -87.62658 -89.41020 -94.43874 1.20270 -4.48209 -3.10158
augment 13.74263 14.31898 15.31590 -0.27012 1.32263 0.63330
Kinetic 845.77185 845.67026 867.34539 1.44298 14.63359 4.59400
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1002749 -3.0166981 -3.3466514 0.5962463 -0.2088781 -0.0849045
in kB -0.4139325 -0.4027738 -0.4468274 0.0796077 -0.0278883 -0.0113360
external PRESSURE = -0.4211779 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.390E+02 0.614E+02 0.132E+03 -.401E+02 -.619E+02 -.132E+03 0.103E+01 0.457E+00 0.504E+00 0.724E-03 -.103E-03 0.768E-03
-.392E+02 -.696E+02 0.145E+03 0.393E+02 0.693E+02 -.145E+03 0.279E-01 0.209E+00 0.393E+00 0.631E-03 -.959E-04 0.302E-03
-.316E+02 -.207E+03 -.280E+02 0.316E+02 0.208E+03 0.284E+02 -.331E-01 -.446E+00 -.321E+00 0.864E-03 0.103E-03 0.433E-04
0.152E+03 0.142E+03 -.848E+02 -.158E+03 -.144E+03 0.876E+02 0.571E+01 0.223E+01 -.273E+01 0.684E-03 -.853E-04 0.411E-03
-.202E+03 -.205E+02 0.771E+02 0.206E+03 0.244E+02 -.802E+02 -.444E+01 -.384E+01 0.297E+01 0.482E-03 -.198E-03 0.856E-03
0.170E+03 -.145E+03 0.426E+02 -.173E+03 0.150E+03 -.453E+02 0.371E+01 -.517E+01 0.265E+01 0.597E-03 -.542E-03 0.652E-03
0.219E+02 -.825E+01 0.808E+02 -.247E+02 0.760E+01 -.858E+02 0.281E+01 0.617E+00 0.491E+01 0.141E-03 -.479E-05 0.652E-04
0.266E+02 -.714E+02 0.195E+02 -.298E+02 0.755E+02 -.213E+02 0.333E+01 -.423E+01 0.176E+01 0.182E-03 0.592E-06 0.108E-04
-.361E+02 -.412E+02 -.567E+02 0.387E+02 0.419E+02 0.616E+02 -.258E+01 -.755E+00 -.500E+01 0.137E-03 -.578E-04 0.586E-04
0.795E+01 0.765E+02 -.354E+02 -.714E+01 -.816E+02 0.375E+02 -.793E+00 0.515E+01 -.219E+01 0.965E-04 0.154E-04 0.746E-04
0.453E+02 -.117E+02 -.647E+02 -.473E+02 0.151E+02 0.686E+02 0.201E+01 -.342E+01 -.396E+01 0.129E-03 -.218E-04 0.102E-03
0.660E+02 0.307E+02 0.373E+02 -.698E+02 -.311E+02 -.413E+02 0.377E+01 0.385E+00 0.404E+01 0.673E-04 -.503E-04 0.968E-04
0.426E+01 0.995E-02 0.278E+00 -.426E+01 -.102E-01 -.279E+00 0.113E-02 0.496E-03 -.186E-03 -.175E-04 -.540E-05 0.512E-05
-.568E+02 0.306E+02 0.654E+02 0.591E+02 -.331E+02 -.697E+02 -.235E+01 0.261E+01 0.433E+01 0.121E-03 -.657E-04 0.115E-03
-.830E+02 -.210E+02 -.336E+02 0.871E+02 0.227E+02 0.369E+02 -.422E+01 -.169E+01 -.332E+01 0.797E-04 -.979E-04 0.159E-03
0.868E+02 -.376E+01 0.611E+01 -.923E+02 0.240E+01 -.618E+01 0.547E+01 0.133E+01 0.994E-01 -.204E-04 -.863E-04 0.926E-04
0.202E+02 -.731E+02 -.360E+02 -.195E+02 0.778E+02 0.391E+02 -.673E+00 -.469E+01 -.310E+01 0.121E-03 -.569E-05 0.183E-03
0.173E+02 -.319E+02 0.682E+02 -.157E+02 0.330E+02 -.734E+02 -.165E+01 -.109E+01 0.522E+01 0.153E-03 -.347E-04 -.234E-04
-.111E+03 0.217E+03 -.497E+02 0.143E+03 -.232E+03 0.550E+02 -.325E+02 0.152E+02 -.529E+01 0.924E-03 -.221E-03 0.856E-03
-.179E+03 0.146E+03 -.757E+02 0.191E+03 -.166E+03 0.977E+02 -.124E+02 0.197E+02 -.220E+02 0.824E-03 -.771E-04 0.100E-02
0.116E+03 -.307E+02 -.157E+03 -.115E+03 0.225E+02 0.188E+03 -.112E+01 0.821E+01 -.310E+02 0.852E-03 -.720E-03 0.998E-03
-----------------------------------------------------------------------------------------------
0.349E+02 -.308E+02 0.519E+02 -.426E-13 0.675E-13 0.114E-12 -.349E+02 0.308E+02 -.520E+02 0.777E-02 -.235E-02 0.683E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.94700 9.31838 10.15898 -0.056837 0.011002 0.013852
7.47522 11.77986 9.01683 0.167448 -0.075327 0.121155
7.33892 12.91676 9.70587 -0.034286 0.095791 0.064419
4.59085 7.46772 11.54611 -0.028101 -0.019886 0.037627
8.31402 10.61195 9.48006 -0.082729 0.074487 -0.083055
4.18579 11.46056 10.29700 0.060215 -0.018452 -0.031946
6.93608 11.65251 8.07461 -0.027701 -0.034512 -0.095004
6.69457 13.73332 9.36388 0.071777 -0.085819 -0.011996
7.83983 13.06333 10.66782 0.060622 0.008946 -0.053265
4.74644 6.46507 11.97126 0.015264 0.040263 -0.020752
4.19543 8.13961 12.32721 0.029697 -0.047641 -0.036139
3.84587 7.39712 10.73393 0.006148 -0.034893 0.038790
24.64510 9.98935 9.68938 -0.000898 0.000410 0.001428
8.77213 10.09745 8.61387 -0.055321 0.046394 0.071943
9.13420 10.95252 10.13583 -0.111646 0.018490 0.003245
3.11800 11.19575 10.27863 -0.041192 -0.030548 0.028227
4.31656 12.37142 10.89850 0.007556 0.039855 0.001515
4.51603 11.66725 9.26576 -0.029824 0.012955 0.022853
5.85300 7.93815 11.06003 -0.092948 -0.048082 -0.011800
7.56400 9.64326 10.23528 0.174123 0.048830 -0.015743
4.93744 10.40964 10.90014 -0.031367 -0.002264 -0.045354
-----------------------------------------------------------------------------------
total drift: 0.013296 -0.004166 -0.044057
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1281512483 eV
energy without entropy= -112.1339491537 energy(sigma->0) = -112.13008388
d Force = 0.1276451E-02[ 0.110E-02, 0.145E-02] d Energy = 0.1289919E-02-0.135E-04
d Force = 0.1634138E+01[ 0.164E+01, 0.163E+01] d Ewald = 0.1634138E+01 0.280E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001290 1 .order -0.001276 -0.001452 -0.001101
(g-gl).g = 0.145E-01 g.g = 0.132E-01 gl.gl = 0.857E-02
g(Force) = 0.132E-01 g(Stress)= 0.000E+00 ortho =-0.112E-02
gamma = 1.68796
trial = 0.12886
opt step = 0.51546 (harmonic = 0.53410) maximal distance =0.01946137
next E = -112.129869 (d E = -0.00301)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 135( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.7394872E-02 (-0.2359085E+00)
number of electron 53.9999918 magnetization 1.9999999
augmentation part 2.4501645 magnetization 0.0442421
free energy = -0.112120753970E+03 energy without entropy= -0.112126551875E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 135( 2) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6450842E-02 (-0.4683218E-02)
number of electron 53.9999918 magnetization 1.9999999
augmentation part 2.4489261 magnetization 0.0443757
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9641
0.9641
free energy = -0.112127204812E+03 energy without entropy= -0.112133002718E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 135( 3) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1707256E-02 (-0.1269945E-03)
number of electron 53.9999918 magnetization 1.9999999
augmentation part 2.4492557 magnetization 0.0443078
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3126
0.9170 1.7082
free energy = -0.112128912068E+03 energy without entropy= -0.112134709974E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 135( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.9312996E-03 (-0.1021521E-03)
number of electron 53.9999918 magnetization 1.9999999
augmentation part 2.4499929 magnetization 0.0442457
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2594
2.1537 0.9703 0.6542
free energy = -0.112127980769E+03 energy without entropy= -0.112133778674E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 135( 5) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1847127E-02 (-0.1714747E-04)
number of electron 53.9999918 magnetization 1.9999999
augmentation part 2.4498361 magnetization 0.0442431
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2333
2.2767 1.0123 1.0123 0.6316
free energy = -0.112129827895E+03 energy without entropy= -0.112135625801E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 135( 6) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) : 0.5554730E-04 (-0.1138842E-04)
number of electron 53.9999918 magnetization 1.9999999
augmentation part 2.4495089 magnetization 0.0442637
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1814
2.3613 1.0986 1.0986 0.7011 0.6471
free energy = -0.112129772348E+03 energy without entropy= -0.112135570253E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 135( 7) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1175313E-03 (-0.1114055E-05)
number of electron 53.9999918 magnetization 1.9999999
augmentation part 2.4495654 magnetization 0.0442567
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1910
2.3531 1.1421 1.1421 0.9475 0.9475 0.6139
free energy = -0.112129889879E+03 energy without entropy= -0.112135687785E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 135( 8) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) : 0.4495639E-04 (-0.9899046E-06)
number of electron 53.9999918 magnetization 1.9999999
augmentation part 2.4495982 magnetization 0.0442540
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2207
2.5187 1.6947 1.1500 0.9301 0.9301 0.7060 0.6155
free energy = -0.112129844923E+03 energy without entropy= -0.112135642828E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 135( 9) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1059828E-03 (-0.1966094E-06)
number of electron 53.9999918 magnetization 1.9999999
augmentation part 2.4496075 magnetization 0.0442531
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2021
2.5737 1.8543 0.8870 0.8870 1.0502 1.0502 0.6124 0.7024
free energy = -0.112129950906E+03 energy without entropy= -0.112135748811E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 135( 10) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.9794985E-05 (-0.3859127E-07)
number of electron 53.9999918 magnetization 1.9999999
augmentation part 2.4496075 magnetization 0.0442531
free energy = -0.112129960701E+03 energy without entropy= -0.112135758606E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9739 2 -59.0288 3 -58.8669 4 -59.4806 5 -59.9805
6 -59.6573 7 -42.2740 8 -42.2650 9 -42.1977 10 -41.7669
11 -41.6605 12 -41.7955 13 -18.7528 14 -41.9547 15 -42.0003
16 -41.9078 17 -41.9241 18 -41.9690 19 -80.3408 20 -80.5236
21 -80.5084
E-fermi : -4.2545 XC(G=0): -0.2623 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5799 1.00000
2 -25.0429 1.00000
3 -24.8473 1.00000
4 -19.5222 1.00000
5 -17.1626 1.00000
6 -16.7967 1.00000
7 -16.4913 1.00000
8 -14.2716 1.00000
9 -12.9284 1.00000
10 -12.0769 1.00000
11 -11.8934 1.00000
12 -11.4853 1.00000
13 -11.0535 1.00000
14 -10.9466 1.00000
15 -10.8367 1.00000
16 -10.4881 1.00000
17 -10.3069 1.00000
18 -9.9138 1.00000
19 -9.3014 1.00000
20 -8.2898 1.00000
21 -7.6301 1.00000
22 -7.5354 1.00000
23 -7.4184 1.00000
24 -7.2768 1.00000
25 -6.8142 1.00000
26 -6.7233 1.00000
27 -6.4624 1.00000
28 -4.4229 1.00000
29 -1.5447 -0.00000
30 -0.5327 -0.00000
31 -0.2750 -0.00000
32 -0.1487 -0.00000
33 -0.0707 -0.00000
34 0.0429 -0.00000
35 0.1677 -0.00000
36 0.2267 -0.00000
37 0.2559 -0.00000
38 0.3037 -0.00000
39 0.3377 -0.00000
40 0.3600 -0.00000
41 0.3844 -0.00000
42 0.4035 -0.00000
43 0.4172 -0.00000
44 0.4775 -0.00000
45 0.4986 -0.00000
46 0.5264 -0.00000
47 0.5559 -0.00000
48 0.5775 -0.00000
49 0.6225 -0.00000
50 0.6572 -0.00000
51 0.6793 -0.00000
52 0.6907 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4628 1.00000
2 -24.9206 1.00000
3 -24.7440 1.00000
4 -19.5093 1.00000
5 -17.1281 1.00000
6 -16.7686 1.00000
7 -16.4659 1.00000
8 -14.2309 1.00000
9 -12.8419 1.00000
10 -12.0301 1.00000
11 -11.8581 1.00000
12 -11.4213 1.00000
13 -10.9879 1.00000
14 -10.8929 1.00000
15 -10.8092 1.00000
16 -10.4590 1.00000
17 -10.2859 1.00000
18 -9.8919 1.00000
19 -9.2336 1.00000
20 -8.0106 1.00000
21 -7.5481 1.00000
22 -7.2744 1.00000
23 -7.1941 1.00000
24 -6.7751 1.00000
25 -6.6198 1.00000
26 -6.3992 1.00000
27 -2.7915 -0.00000
28 -1.4457 -0.00000
29 -0.4706 -0.00000
30 -0.2175 -0.00000
31 -0.0952 -0.00000
32 0.0251 -0.00000
33 0.1090 -0.00000
34 0.1975 -0.00000
35 0.2872 -0.00000
36 0.3052 -0.00000
37 0.3801 -0.00000
38 0.4005 -0.00000
39 0.4390 -0.00000
40 0.4740 -0.00000
41 0.5007 -0.00000
42 0.5172 -0.00000
43 0.5261 -0.00000
44 0.5628 -0.00000
45 0.5768 -0.00000
46 0.6222 -0.00000
47 0.6455 -0.00000
48 0.6783 -0.00000
49 0.7160 -0.00000
50 0.7388 -0.00000
51 0.7418 -0.00000
52 0.7892 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.681 27.465 0.000 -0.003 0.002 0.001 -0.005 0.003
27.465 38.334 0.000 -0.004 0.002 0.001 -0.007 0.004
0.000 0.000 4.364 0.000 0.000 8.142 0.000 0.000
-0.003 -0.004 0.000 4.368 0.002 0.000 8.150 0.003
0.002 0.002 0.000 0.002 4.364 0.000 0.003 8.142
0.001 0.001 8.142 0.000 0.000 15.200 0.000 0.000
-0.005 -0.007 0.000 8.150 0.003 0.000 15.214 0.006
0.003 0.004 0.000 0.003 8.142 0.000 0.006 15.200
pseudopotential strength for first ion, spin component: 2
19.612 27.370 0.003 0.020 0.009 0.005 0.037 0.017
27.370 38.202 0.004 0.028 0.012 0.007 0.052 0.023
0.003 0.004 4.340 -0.001 -0.001 8.097 -0.003 -0.002
0.020 0.028 -0.001 4.330 -0.003 -0.003 8.078 -0.006
0.009 0.012 -0.001 -0.003 4.341 -0.002 -0.006 8.098
0.005 0.007 8.097 -0.003 -0.002 15.117 -0.005 -0.004
0.037 0.052 -0.003 8.078 -0.006 -0.005 15.082 -0.012
0.017 0.023 -0.002 -0.006 8.098 -0.004 -0.012 15.118
total augmentation occupancy for first ion, spin component: 1
10.154 -5.299 0.072 2.896 0.928 -0.013 -1.046 -0.331
-5.299 3.089 -0.048 -1.945 -0.643 0.004 0.619 0.201
0.072 -0.048 5.119 -0.481 -0.327 -1.645 0.183 0.142
2.896 -1.945 -0.481 3.151 -0.756 0.183 -0.837 0.302
0.928 -0.643 -0.327 -0.756 5.517 0.142 0.303 -1.801
-0.013 0.004 -1.645 0.183 0.142 0.553 -0.067 -0.055
-1.046 0.619 0.183 -0.837 0.303 -0.067 0.260 -0.110
-0.331 0.201 0.142 0.302 -1.801 -0.055 -0.110 0.614
total augmentation occupancy for first ion, spin component: 2
0.595 -0.399 0.011 0.035 0.009 -0.000 0.022 0.007
-0.399 0.366 -0.035 -0.300 -0.094 0.003 0.015 0.005
0.011 -0.035 0.113 0.047 0.016 -0.044 -0.000 0.001
0.035 -0.300 0.047 0.622 0.162 0.000 -0.063 -0.006
0.009 -0.094 0.016 0.162 0.166 0.001 -0.005 -0.052
-0.000 0.003 -0.044 0.000 0.001 0.017 -0.001 -0.001
0.022 0.015 -0.000 -0.063 -0.005 -0.001 0.009 -0.003
0.007 0.005 0.001 -0.006 -0.052 -0.001 -0.003 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1058.04726 2615.39876 700.79253 195.34917 -674.99708 -527.24144
Hartree 1640.55060 3089.89814 1554.86347 209.00563 -544.67161 -445.08232
E(xc) -214.74265 -214.28355 -215.08093 -0.26965 -0.19779 0.09604
Local -3259.68774 -6265.40056 -2833.27256 -405.81822 1207.95431 970.06512
n-local -87.70653 -89.44597 -94.48196 1.22502 -4.45160 -3.13114
augment 13.75608 14.32189 15.33974 -0.27588 1.32009 0.63988
Kinetic 845.69505 845.41490 867.49068 1.27925 14.63186 4.66455
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1437934 -3.1522422 -3.4048861 0.4953253 -0.4118308 0.0106914
in kB -0.4197429 -0.4208709 -0.4546026 0.0661332 -0.0549855 0.0014275
external PRESSURE = -0.4317388 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.386E+02 0.615E+02 0.132E+03 -.398E+02 -.619E+02 -.132E+03 0.115E+01 0.433E+00 0.558E+00 0.432E-03 0.168E-04 0.106E-02
-.382E+02 -.696E+02 0.144E+03 0.383E+02 0.694E+02 -.144E+03 0.830E-01 0.282E+00 0.426E+00 0.484E-03 -.598E-03 0.105E-02
-.324E+02 -.206E+03 -.273E+02 0.325E+02 0.206E+03 0.276E+02 -.247E-01 -.602E+00 -.317E+00 0.416E-03 -.740E-03 0.698E-03
0.152E+03 0.142E+03 -.852E+02 -.157E+03 -.144E+03 0.879E+02 0.571E+01 0.225E+01 -.274E+01 0.353E-03 -.800E-04 0.859E-03
-.202E+03 -.208E+02 0.762E+02 0.206E+03 0.248E+02 -.793E+02 -.448E+01 -.387E+01 0.292E+01 0.759E-03 0.105E-03 0.803E-03
0.169E+03 -.146E+03 0.424E+02 -.173E+03 0.151E+03 -.451E+02 0.370E+01 -.519E+01 0.262E+01 0.117E-02 -.933E-03 0.101E-02
0.219E+02 -.827E+01 0.807E+02 -.248E+02 0.762E+01 -.857E+02 0.281E+01 0.612E+00 0.492E+01 0.146E-03 -.556E-04 0.193E-03
0.266E+02 -.715E+02 0.195E+02 -.299E+02 0.758E+02 -.213E+02 0.336E+01 -.429E+01 0.178E+01 0.144E-03 -.299E-04 0.872E-04
-.362E+02 -.408E+02 -.566E+02 0.389E+02 0.415E+02 0.616E+02 -.259E+01 -.710E+00 -.501E+01 0.104E-03 -.195E-03 0.175E-03
0.765E+01 0.764E+02 -.354E+02 -.682E+01 -.815E+02 0.376E+02 -.819E+00 0.515E+01 -.220E+01 0.110E-03 0.137E-04 0.154E-03
0.451E+02 -.117E+02 -.646E+02 -.471E+02 0.150E+02 0.685E+02 0.200E+01 -.341E+01 -.395E+01 0.183E-03 -.465E-04 0.149E-03
0.660E+02 0.309E+02 0.372E+02 -.697E+02 -.313E+02 -.411E+02 0.377E+01 0.403E+00 0.403E+01 0.103E-03 -.704E-04 0.217E-03
0.427E+01 0.918E-02 0.278E+00 -.427E+01 -.944E-02 -.279E+00 0.111E-02 0.492E-03 -.176E-03 -.308E-04 -.130E-04 0.734E-05
-.574E+02 0.304E+02 0.650E+02 0.597E+02 -.330E+02 -.692E+02 -.240E+01 0.260E+01 0.429E+01 0.105E-03 -.232E-04 0.287E-03
-.827E+02 -.210E+02 -.341E+02 0.868E+02 0.227E+02 0.375E+02 -.420E+01 -.170E+01 -.335E+01 0.258E-04 -.154E-03 0.223E-03
0.869E+02 -.395E+01 0.586E+01 -.925E+02 0.261E+01 -.591E+01 0.548E+01 0.132E+01 0.828E-01 0.187E-04 -.148E-03 0.172E-03
0.199E+02 -.732E+02 -.359E+02 -.192E+02 0.779E+02 0.390E+02 -.694E+00 -.469E+01 -.309E+01 0.217E-03 -.822E-04 0.261E-03
0.174E+02 -.319E+02 0.682E+02 -.158E+02 0.330E+02 -.735E+02 -.162E+01 -.108E+01 0.523E+01 0.225E-03 -.103E-03 0.495E-04
-.111E+03 0.216E+03 -.491E+02 0.143E+03 -.232E+03 0.543E+02 -.325E+02 0.152E+02 -.520E+01 0.128E-02 0.456E-03 0.163E-02
-.177E+03 0.146E+03 -.742E+02 0.189E+03 -.166E+03 0.960E+02 -.122E+02 0.197E+02 -.218E+02 0.145E-02 -.194E-03 0.213E-02
0.116E+03 -.297E+02 -.157E+03 -.115E+03 0.212E+02 0.188E+03 -.109E+01 0.845E+01 -.309E+02 0.239E-02 -.928E-03 0.187E-02
-----------------------------------------------------------------------------------------------
0.345E+02 -.309E+02 0.516E+02 0.000E+00 0.711E-14 0.853E-13 -.345E+02 0.309E+02 -.517E+02 0.101E-01 -.380E-02 0.131E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.94134 9.31583 10.15642 -0.024343 0.011715 0.008056
7.47672 11.78304 9.01245 0.191012 0.119250 0.255943
7.34903 12.92669 9.70058 0.042119 -0.246807 -0.013881
4.58814 7.46328 11.54805 -0.022089 -0.002430 0.045020
8.31360 10.61496 9.48170 -0.096261 0.090880 -0.136799
4.18248 11.45744 10.29954 0.024364 0.022621 -0.081167
6.93792 11.65641 8.07015 -0.032047 -0.039440 -0.092261
6.70916 13.74197 9.36153 -0.005418 0.026327 -0.059548
7.85163 13.06536 10.66230 0.067096 0.028678 -0.045415
4.74852 6.46146 11.97408 0.006099 0.049510 -0.021301
4.19358 8.13641 12.33029 0.041712 -0.072374 -0.067155
3.84112 7.38912 10.73725 0.019650 -0.028797 0.054233
24.64502 9.98963 9.68971 -0.000880 0.000408 0.001355
8.78165 10.10139 8.61933 -0.073226 0.056804 0.077331
9.12836 10.95594 10.14358 -0.111102 0.027108 0.013612
3.11467 11.19549 10.28460 -0.071604 -0.026119 0.028954
4.31735 12.36827 10.89942 0.011644 0.053964 0.009043
4.50793 11.66227 9.26655 -0.023644 0.023962 0.014741
5.84909 7.93493 11.05786 -0.095607 -0.027467 -0.016205
7.55870 9.64555 10.22801 0.124112 0.002037 0.020887
4.93051 10.40556 10.89756 0.028413 -0.069829 0.004558
-----------------------------------------------------------------------------------
total drift: 0.012994 -0.003888 -0.041307
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1299607007 eV
energy without entropy= -112.1357586060 energy(sigma->0) = -112.13189334
d Force = 0.1707189E-02[ 0.110E-03, 0.330E-02] d Energy = 0.1809452E-02-0.102E-03
d Force = 0.4931013E+01[ 0.495E+01, 0.491E+01] d Ewald = 0.4931007E+01 0.599E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 136( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.1099468E-02 (-0.5565932E-01)
number of electron 53.9999928 magnetization 1.9999999
augmentation part 2.4504138 magnetization 0.0442498
free energy = -0.112128851437E+03 energy without entropy= -0.112134649343E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 136( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2508674E-02 (-0.1174165E-02)
number of electron 53.9999928 magnetization 1.9999999
augmentation part 2.4496195 magnetization 0.0443521
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9621
0.9621
free energy = -0.112131360111E+03 energy without entropy= -0.112137158017E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 136( 3) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.9076200E-03 (-0.3259946E-04)
number of electron 53.9999928 magnetization 1.9999999
augmentation part 2.4499590 magnetization 0.0442909
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3969
0.8956 1.8982
free energy = -0.112132267731E+03 energy without entropy= -0.112138065637E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 136( 4) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.5271951E-03 (-0.3432139E-04)
number of electron 53.9999928 magnetization 1.9999999
augmentation part 2.4504509 magnetization 0.0442357
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2508
2.2174 0.8882 0.6468
free energy = -0.112131740536E+03 energy without entropy= -0.112137538442E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 136( 5) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.8921046E-03 (-0.6223858E-05)
number of electron 53.9999928 magnetization 1.9999999
augmentation part 2.4503052 magnetization 0.0442487
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2154
2.3069 0.9635 0.9635 0.6277
free energy = -0.112132632641E+03 energy without entropy= -0.112138430546E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 136( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.7978001E-04 (-0.4151812E-05)
number of electron 53.9999928 magnetization 1.9999999
augmentation part 2.4500496 magnetization 0.0442691
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1611
2.3727 1.0283 1.0283 0.6468 0.7295
free energy = -0.112132552861E+03 energy without entropy= -0.112138350766E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 136( 7) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.7845224E-04 (-0.3973450E-06)
number of electron 53.9999928 magnetization 1.9999999
augmentation part 2.4500965 magnetization 0.0442645
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1818
2.3395 1.0046 1.0046 1.0651 1.0651 0.6118
free energy = -0.112132631313E+03 energy without entropy= -0.112138429218E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 136( 8) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) : 0.2544549E-04 (-0.2730819E-06)
number of electron 53.9999928 magnetization 1.9999999
augmentation part 2.4501108 magnetization 0.0442638
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2094
2.4815 1.7087 0.9403 0.9403 1.0928 0.6858 0.6162
free energy = -0.112132605868E+03 energy without entropy= -0.112138403773E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 136( 9) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.5525573E-04 (-0.6040624E-07)
number of electron 53.9999928 magnetization 1.9999999
augmentation part 2.4501214 magnetization 0.0442624
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1859
2.5339 1.6774 0.8847 0.8847 1.2075 1.0045 0.6093 0.6854
free energy = -0.112132661123E+03 energy without entropy= -0.112138459029E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 136( 10) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.4664695E-05 (-0.1470581E-07)
number of electron 53.9999928 magnetization 1.9999999
augmentation part 2.4501214 magnetization 0.0442624
free energy = -0.112132665788E+03 energy without entropy= -0.112138463693E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9774 2 -59.0299 3 -58.8651 4 -59.4795 5 -59.9760
6 -59.6594 7 -42.2354 8 -42.2638 9 -42.1960 10 -41.7713
11 -41.6690 12 -41.7953 13 -18.6650 14 -41.9620 15 -41.9899
16 -41.9016 17 -41.9206 18 -41.9805 19 -80.3400 20 -80.5192
21 -80.5148
E-fermi : -4.2522 XC(G=0): -0.2620 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5801 1.00000
2 -25.0456 1.00000
3 -24.8489 1.00000
4 -19.5335 1.00000
5 -17.1658 1.00000
6 -16.7987 1.00000
7 -16.4947 1.00000
8 -14.2627 1.00000
9 -12.9291 1.00000
10 -12.0812 1.00000
11 -11.8968 1.00000
12 -11.4874 1.00000
13 -11.0528 1.00000
14 -10.9503 1.00000
15 -10.8380 1.00000
16 -10.4930 1.00000
17 -10.3097 1.00000
18 -9.9194 1.00000
19 -9.2876 1.00000
20 -8.2851 1.00000
21 -7.6300 1.00000
22 -7.5354 1.00000
23 -7.4179 1.00000
24 -7.2741 1.00000
25 -6.8223 1.00000
26 -6.7228 1.00000
27 -6.4631 1.00000
28 -4.4206 1.00000
29 -1.5343 -0.00000
30 -0.5359 -0.00000
31 -0.2768 -0.00000
32 -0.1487 -0.00000
33 -0.0729 -0.00000
34 0.0423 -0.00000
35 0.1672 -0.00000
36 0.2266 -0.00000
37 0.2554 -0.00000
38 0.3000 -0.00000
39 0.3338 -0.00000
40 0.3606 -0.00000
41 0.3821 -0.00000
42 0.4037 -0.00000
43 0.4146 -0.00000
44 0.4780 -0.00000
45 0.5045 -0.00000
46 0.5238 -0.00000
47 0.5530 -0.00000
48 0.5787 -0.00000
49 0.6213 -0.00000
50 0.6577 -0.00000
51 0.6796 -0.00000
52 0.6876 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4629 1.00000
2 -24.9229 1.00000
3 -24.7456 1.00000
4 -19.5206 1.00000
5 -17.1312 1.00000
6 -16.7705 1.00000
7 -16.4692 1.00000
8 -14.2216 1.00000
9 -12.8427 1.00000
10 -12.0350 1.00000
11 -11.8611 1.00000
12 -11.4235 1.00000
13 -10.9867 1.00000
14 -10.8972 1.00000
15 -10.8108 1.00000
16 -10.4639 1.00000
17 -10.2886 1.00000
18 -9.8974 1.00000
19 -9.2183 1.00000
20 -8.0069 1.00000
21 -7.5482 1.00000
22 -7.2745 1.00000
23 -7.1907 1.00000
24 -6.7835 1.00000
25 -6.6190 1.00000
26 -6.3994 1.00000
27 -2.7893 -0.00000
28 -1.4368 -0.00000
29 -0.4731 -0.00000
30 -0.2163 -0.00000
31 -0.0969 -0.00000
32 0.0230 -0.00000
33 0.1109 -0.00000
34 0.1999 -0.00000
35 0.2913 -0.00000
36 0.3089 -0.00000
37 0.3817 -0.00000
38 0.4006 -0.00000
39 0.4436 -0.00000
40 0.4734 -0.00000
41 0.5000 -0.00000
42 0.5180 -0.00000
43 0.5263 -0.00000
44 0.5644 -0.00000
45 0.5772 -0.00000
46 0.6286 -0.00000
47 0.6467 -0.00000
48 0.6799 -0.00000
49 0.7208 -0.00000
50 0.7381 -0.00000
51 0.7409 -0.00000
52 0.7908 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.681 27.465 0.000 -0.003 0.002 0.001 -0.005 0.003
27.465 38.334 0.000 -0.004 0.002 0.001 -0.007 0.005
0.000 0.000 4.364 0.000 0.000 8.142 0.000 0.000
-0.003 -0.004 0.000 4.368 0.002 0.000 8.150 0.003
0.002 0.002 0.000 0.002 4.364 0.000 0.003 8.142
0.001 0.001 8.142 0.000 0.000 15.200 0.001 0.000
-0.005 -0.007 0.000 8.150 0.003 0.001 15.214 0.006
0.003 0.005 0.000 0.003 8.142 0.000 0.006 15.200
pseudopotential strength for first ion, spin component: 2
19.612 27.370 0.003 0.020 0.009 0.005 0.037 0.017
27.370 38.202 0.004 0.028 0.012 0.007 0.052 0.023
0.003 0.004 4.340 -0.001 -0.001 8.097 -0.003 -0.002
0.020 0.028 -0.001 4.330 -0.003 -0.003 8.078 -0.006
0.009 0.012 -0.001 -0.003 4.340 -0.002 -0.006 8.098
0.005 0.007 8.097 -0.003 -0.002 15.116 -0.005 -0.004
0.037 0.052 -0.003 8.078 -0.006 -0.005 15.082 -0.012
0.017 0.023 -0.002 -0.006 8.098 -0.004 -0.012 15.118
total augmentation occupancy for first ion, spin component: 1
10.135 -5.288 0.081 2.895 0.898 -0.017 -1.045 -0.319
-5.288 3.083 -0.054 -1.944 -0.625 0.007 0.618 0.194
0.081 -0.054 5.116 -0.476 -0.334 -1.644 0.181 0.144
2.895 -1.944 -0.476 3.150 -0.763 0.181 -0.836 0.304
0.898 -0.625 -0.334 -0.763 5.498 0.144 0.306 -1.794
-0.017 0.007 -1.644 0.181 0.144 0.552 -0.067 -0.056
-1.045 0.618 0.181 -0.836 0.306 -0.067 0.260 -0.111
-0.319 0.194 0.144 0.304 -1.794 -0.056 -0.111 0.611
total augmentation occupancy for first ion, spin component: 2
0.595 -0.399 0.011 0.036 0.008 -0.000 0.022 0.008
-0.399 0.367 -0.036 -0.301 -0.093 0.003 0.015 0.005
0.011 -0.036 0.113 0.047 0.016 -0.044 -0.000 0.001
0.036 -0.301 0.047 0.622 0.161 0.000 -0.063 -0.006
0.008 -0.093 0.016 0.161 0.166 0.001 -0.005 -0.052
-0.000 0.003 -0.044 0.000 0.001 0.017 -0.001 -0.001
0.022 0.015 -0.000 -0.063 -0.005 -0.001 0.009 -0.003
0.008 0.005 0.001 -0.006 -0.052 -0.001 -0.003 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1055.79537 2617.40782 699.32819 196.50111 -674.80771 -527.70163
Hartree 1639.37178 3090.39277 1553.79400 210.28063 -544.56773 -445.14596
E(xc) -214.75186 -214.28555 -215.09082 -0.26891 -0.19828 0.09681
Local -3256.40679 -6267.60868 -2830.83469 -408.32843 1207.68693 970.46667
n-local -87.76690 -89.45341 -94.49292 1.21281 -4.44056 -3.14044
augment 13.76151 14.31354 15.34188 -0.27653 1.32041 0.64473
Kinetic 845.84757 845.28411 867.63981 1.26338 14.64186 4.71844
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2051665 -3.0052556 -3.3703899 0.3840574 -0.3650752 -0.0613677
in kB -0.4279371 -0.4012460 -0.4499969 0.0512773 -0.0487429 -0.0081935
external PRESSURE = -0.4263933 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.381E+02 0.616E+02 0.131E+03 -.393E+02 -.620E+02 -.132E+03 0.128E+01 0.396E+00 0.579E+00 -.276E-03 0.340E-03 0.625E-03
-.378E+02 -.694E+02 0.144E+03 0.378E+02 0.692E+02 -.145E+03 0.498E-01 0.244E+00 0.333E+00 0.130E-03 0.385E-04 0.404E-03
-.324E+02 -.206E+03 -.273E+02 0.325E+02 0.207E+03 0.276E+02 -.269E-01 -.581E+00 -.290E+00 0.133E-03 0.104E-03 0.250E-03
0.151E+03 0.142E+03 -.854E+02 -.157E+03 -.144E+03 0.882E+02 0.571E+01 0.225E+01 -.277E+01 -.744E-04 0.824E-04 0.633E-03
-.201E+03 -.207E+02 0.761E+02 0.206E+03 0.247E+02 -.791E+02 -.445E+01 -.387E+01 0.296E+01 0.345E-03 0.488E-03 0.162E-03
0.169E+03 -.146E+03 0.423E+02 -.173E+03 0.151E+03 -.450E+02 0.368E+01 -.521E+01 0.263E+01 0.365E-03 -.316E-03 0.638E-03
0.219E+02 -.825E+01 0.805E+02 -.246E+02 0.762E+01 -.853E+02 0.278E+01 0.610E+00 0.486E+01 0.356E-04 0.471E-04 0.100E-03
0.265E+02 -.715E+02 0.194E+02 -.298E+02 0.758E+02 -.212E+02 0.335E+01 -.430E+01 0.177E+01 0.376E-04 0.689E-04 0.368E-04
-.363E+02 -.408E+02 -.566E+02 0.389E+02 0.415E+02 0.616E+02 -.259E+01 -.704E+00 -.500E+01 0.276E-04 0.302E-05 0.943E-04
0.749E+01 0.764E+02 -.355E+02 -.665E+01 -.815E+02 0.377E+02 -.835E+00 0.515E+01 -.220E+01 0.272E-04 0.184E-04 0.122E-03
0.451E+02 -.117E+02 -.647E+02 -.471E+02 0.151E+02 0.686E+02 0.200E+01 -.342E+01 -.395E+01 0.584E-04 0.343E-04 0.108E-03
0.660E+02 0.309E+02 0.371E+02 -.698E+02 -.314E+02 -.411E+02 0.377E+01 0.413E+00 0.403E+01 0.162E-04 0.124E-04 0.141E-03
0.427E+01 0.874E-02 0.279E+00 -.427E+01 -.899E-02 -.279E+00 0.111E-02 0.492E-03 -.172E-03 -.115E-04 -.599E-05 0.535E-05
-.577E+02 0.305E+02 0.648E+02 0.600E+02 -.330E+02 -.690E+02 -.244E+01 0.261E+01 0.429E+01 0.597E-04 0.433E-04 0.856E-04
-.825E+02 -.209E+02 -.345E+02 0.866E+02 0.226E+02 0.378E+02 -.418E+01 -.169E+01 -.337E+01 0.252E-04 0.188E-04 0.992E-04
0.869E+02 -.404E+01 0.568E+01 -.924E+02 0.271E+01 -.572E+01 0.547E+01 0.132E+01 0.677E-01 0.543E-04 -.145E-04 0.112E-03
0.197E+02 -.731E+02 -.359E+02 -.190E+02 0.779E+02 0.390E+02 -.701E+00 -.468E+01 -.309E+01 0.547E-04 -.666E-04 0.113E-03
0.174E+02 -.319E+02 0.683E+02 -.158E+02 0.330E+02 -.736E+02 -.161E+01 -.108E+01 0.526E+01 0.378E-04 -.158E-04 0.127E-03
-.111E+03 0.216E+03 -.486E+02 0.144E+03 -.231E+03 0.536E+02 -.324E+02 0.153E+02 -.511E+01 0.221E-03 0.460E-03 0.101E-02
-.176E+03 0.146E+03 -.737E+02 0.188E+03 -.166E+03 0.954E+02 -.122E+02 0.198E+02 -.217E+02 -.101E-03 0.196E-03 0.103E-02
0.116E+03 -.295E+02 -.156E+03 -.115E+03 0.209E+02 0.187E+03 -.100E+01 0.853E+01 -.309E+02 0.556E-03 -.667E-04 0.979E-03
-----------------------------------------------------------------------------------------------
0.343E+02 -.310E+02 0.516E+02 0.284E-13 0.568E-13 -.284E-13 -.343E+02 0.310E+02 -.516E+02 0.172E-02 0.147E-02 0.687E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.93838 9.31473 10.15528 0.033463 -0.003967 0.000212
7.47934 11.78576 9.01290 0.100452 0.028265 0.043032
7.35428 12.92899 9.69792 0.027871 -0.147043 0.052316
4.58663 7.46113 11.54942 -0.013014 -0.005565 0.017839
8.31244 10.61730 9.48113 -0.043125 0.079179 -0.064898
4.18114 11.45617 10.29995 -0.021721 0.030357 -0.043520
6.93848 11.65789 8.06709 0.027153 -0.019628 0.020964
6.71609 13.74637 9.35981 0.000280 0.015581 -0.061717
7.85794 13.06662 10.65921 0.067755 0.033868 -0.041556
4.74958 6.46022 11.97522 0.002979 0.034318 -0.011112
4.19310 8.13416 12.33110 0.030911 -0.058477 -0.050575
3.83905 7.38500 10.73938 0.015226 -0.027123 0.055652
24.64496 9.98976 9.68987 -0.001081 0.000439 0.001104
8.78547 10.10384 8.62272 -0.071007 0.053037 0.042955
9.12446 10.95784 10.14743 -0.112203 0.025852 0.003082
3.11237 11.19511 10.28775 -0.053833 -0.015356 0.026040
4.31784 12.36729 10.89995 0.012321 0.040251 -0.000528
4.50382 11.66012 9.26707 -0.010535 0.030254 -0.015848
5.84626 7.93311 11.05666 -0.075041 -0.004434 -0.027333
7.55740 9.64666 10.22474 0.050906 -0.026704 0.032760
4.92748 10.40291 10.89637 0.032242 -0.063104 0.021132
-----------------------------------------------------------------------------------
total drift: 0.017153 -0.004368 -0.035726
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1326657880 eV
energy without entropy= -112.1384636934 energy(sigma->0) = -112.13459842
d Force = 0.2659183E-02[ 0.190E-02, 0.342E-02] d Energy = 0.2705087E-02-0.459E-04
d Force = 0.1707217E+01[ 0.171E+01, 0.170E+01] d Ewald = 0.1707210E+01 0.765E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.002705 1 .order -0.002659 -0.003418 -0.001900
(g-gl).g = 0.118E-01 g.g = 0.163E-01 gl.gl = 0.132E-01
g(Force) = 0.163E-01 g(Stress)= 0.000E+00 ortho = 0.285E-03
gamma = 0.89705
trial = 0.20618
opt step = 0.39738 (harmonic = 0.46424) maximal distance =0.01335489
next E = -112.133583 (d E = -0.00362)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 137( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.2311840E-02 (-0.4787100E-01)
number of electron 53.9999937 magnetization 1.9999999
augmentation part 2.4508574 magnetization 0.0442602
free energy = -0.112130349283E+03 energy without entropy= -0.112136147188E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 137( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2270483E-02 (-0.1009669E-02)
number of electron 53.9999937 magnetization 1.9999999
augmentation part 2.4501159 magnetization 0.0443547
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9617
0.9617
free energy = -0.112132619767E+03 energy without entropy= -0.112138417672E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 137( 3) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.8469499E-03 (-0.2799168E-04)
number of electron 53.9999937 magnetization 1.9999999
augmentation part 2.4504328 magnetization 0.0442982
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3974
0.8963 1.8984
free energy = -0.112133466717E+03 energy without entropy= -0.112139264622E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 137( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.5052169E-03 (-0.2961823E-04)
number of electron 53.9999937 magnetization 1.9999999
augmentation part 2.4508907 magnetization 0.0442482
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2511
2.2171 0.8878 0.6483
free energy = -0.112132961500E+03 energy without entropy= -0.112138759405E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 137( 5) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.8383744E-03 (-0.5354159E-05)
number of electron 53.9999937 magnetization 1.9999998
augmentation part 2.4507517 magnetization 0.0442588
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2191
2.3087 0.9683 0.9683 0.6308
free energy = -0.112133799874E+03 energy without entropy= -0.112139597779E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 137( 6) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.6736586E-04 (-0.3532967E-05)
number of electron 53.9999937 magnetization 1.9999998
augmentation part 2.4505220 magnetization 0.0442738
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1636
2.3730 1.0306 1.0306 0.6512 0.7325
free energy = -0.112133732508E+03 energy without entropy= -0.112139530413E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 137( 7) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.6832672E-04 (-0.3624603E-06)
number of electron 53.9999937 magnetization 1.9999998
augmentation part 2.4505623 magnetization 0.0442719
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1827
2.3409 1.0080 1.0080 1.0630 1.0630 0.6136
free energy = -0.112133800835E+03 energy without entropy= -0.112139598740E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 137( 8) ---------------------------------------
eigenvalue-minimisations : 172
total energy-change (2. order) : 0.2054232E-04 (-0.2323136E-06)
number of electron 53.9999937 magnetization 1.9999998
augmentation part 2.4505731 magnetization 0.0442724
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2083
2.4754 1.6933 0.9458 0.9458 1.0948 0.6869 0.6164
free energy = -0.112133780292E+03 energy without entropy= -0.112139578198E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 137( 9) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.4570394E-04 (-0.5072570E-07)
number of electron 53.9999937 magnetization 1.9999998
augmentation part 2.4505834 magnetization 0.0442715
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1816
2.5289 1.6708 0.8846 0.8846 1.1980 0.9933 0.6090 0.6838
free energy = -0.112133825996E+03 energy without entropy= -0.112139623902E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 137( 10) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.3575831E-05 (-0.1205780E-07)
number of electron 53.9999937 magnetization 1.9999998
augmentation part 2.4505834 magnetization 0.0442715
free energy = -0.112133829572E+03 energy without entropy= -0.112139627478E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9806 2 -59.0310 3 -58.8635 4 -59.4785 5 -59.9719
6 -59.6617 7 -42.2002 8 -42.2628 9 -42.1945 10 -41.7753
11 -41.6770 12 -41.7951 13 -18.6496 14 -41.9684 15 -41.9801
16 -41.8961 17 -41.9178 18 -41.9914 19 -80.3392 20 -80.5150
21 -80.5208
E-fermi : -4.2501 XC(G=0): -0.2633 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5805 1.00000
2 -25.0479 1.00000
3 -24.8502 1.00000
4 -19.5441 1.00000
5 -17.1688 1.00000
6 -16.8006 1.00000
7 -16.4979 1.00000
8 -14.2546 1.00000
9 -12.9299 1.00000
10 -12.0851 1.00000
11 -11.8998 1.00000
12 -11.4893 1.00000
13 -11.0523 1.00000
14 -10.9538 1.00000
15 -10.8395 1.00000
16 -10.4975 1.00000
17 -10.3121 1.00000
18 -9.9244 1.00000
19 -9.2747 1.00000
20 -8.2808 1.00000
21 -7.6299 1.00000
22 -7.5355 1.00000
23 -7.4176 1.00000
24 -7.2715 1.00000
25 -6.8299 1.00000
26 -6.7223 1.00000
27 -6.4636 1.00000
28 -4.4185 1.00000
29 -1.5248 -0.00000
30 -0.5379 -0.00000
31 -0.2774 -0.00000
32 -0.1487 -0.00000
33 -0.0743 -0.00000
34 0.0410 -0.00000
35 0.1670 -0.00000
36 0.2262 -0.00000
37 0.2546 -0.00000
38 0.2992 -0.00000
39 0.3321 -0.00000
40 0.3596 -0.00000
41 0.3809 -0.00000
42 0.4038 -0.00000
43 0.4107 -0.00000
44 0.4787 -0.00000
45 0.5063 -0.00000
46 0.5227 -0.00000
47 0.5512 -0.00000
48 0.5783 -0.00000
49 0.6199 -0.00000
50 0.6571 -0.00000
51 0.6789 -0.00000
52 0.6871 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4632 1.00000
2 -24.9251 1.00000
3 -24.7469 1.00000
4 -19.5310 1.00000
5 -17.1341 1.00000
6 -16.7724 1.00000
7 -16.4723 1.00000
8 -14.2132 1.00000
9 -12.8436 1.00000
10 -12.0395 1.00000
11 -11.8638 1.00000
12 -11.4256 1.00000
13 -10.9857 1.00000
14 -10.9013 1.00000
15 -10.8124 1.00000
16 -10.4685 1.00000
17 -10.2910 1.00000
18 -9.9022 1.00000
19 -9.2041 1.00000
20 -8.0036 1.00000
21 -7.5484 1.00000
22 -7.2748 1.00000
23 -7.1872 1.00000
24 -6.7913 1.00000
25 -6.6183 1.00000
26 -6.3994 1.00000
27 -2.7874 -0.00000
28 -1.4285 -0.00000
29 -0.4752 -0.00000
30 -0.2163 -0.00000
31 -0.0985 -0.00000
32 0.0209 -0.00000
33 0.1100 -0.00000
34 0.2001 -0.00000
35 0.2907 -0.00000
36 0.3085 -0.00000
37 0.3803 -0.00000
38 0.3998 -0.00000
39 0.4450 -0.00000
40 0.4714 -0.00000
41 0.4958 -0.00000
42 0.5159 -0.00000
43 0.5244 -0.00000
44 0.5627 -0.00000
45 0.5735 -0.00000
46 0.6310 -0.00000
47 0.6449 -0.00000
48 0.6799 -0.00000
49 0.7207 -0.00000
50 0.7350 -0.00000
51 0.7382 -0.00000
52 0.7890 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.681 27.466 0.000 -0.003 0.002 0.001 -0.005 0.003
27.466 38.335 0.000 -0.004 0.002 0.001 -0.007 0.005
0.000 0.000 4.364 0.000 -0.000 8.142 0.000 -0.000
-0.003 -0.004 0.000 4.368 0.002 0.000 8.150 0.003
0.002 0.002 -0.000 0.002 4.364 -0.000 0.003 8.142
0.001 0.001 8.142 0.000 -0.000 15.199 0.001 -0.000
-0.005 -0.007 0.000 8.150 0.003 0.001 15.214 0.006
0.003 0.005 -0.000 0.003 8.142 -0.000 0.006 15.200
pseudopotential strength for first ion, spin component: 2
19.612 27.370 0.003 0.020 0.009 0.005 0.037 0.017
27.370 38.203 0.004 0.028 0.012 0.007 0.052 0.023
0.003 0.004 4.340 -0.001 -0.001 8.097 -0.003 -0.002
0.020 0.028 -0.001 4.330 -0.003 -0.003 8.078 -0.006
0.009 0.012 -0.001 -0.003 4.340 -0.002 -0.006 8.098
0.005 0.007 8.097 -0.003 -0.002 15.116 -0.005 -0.004
0.037 0.052 -0.003 8.078 -0.006 -0.005 15.082 -0.012
0.017 0.023 -0.002 -0.006 8.098 -0.004 -0.012 15.118
total augmentation occupancy for first ion, spin component: 1
10.118 -5.278 0.090 2.893 0.871 -0.020 -1.044 -0.308
-5.278 3.078 -0.059 -1.943 -0.609 0.009 0.617 0.188
0.090 -0.059 5.114 -0.471 -0.340 -1.643 0.180 0.147
2.893 -1.943 -0.471 3.148 -0.769 0.179 -0.835 0.307
0.871 -0.609 -0.340 -0.769 5.480 0.146 0.308 -1.787
-0.020 0.009 -1.643 0.179 0.146 0.552 -0.066 -0.057
-1.044 0.617 0.180 -0.835 0.308 -0.066 0.260 -0.112
-0.308 0.188 0.147 0.307 -1.787 -0.057 -0.112 0.609
total augmentation occupancy for first ion, spin component: 2
0.595 -0.400 0.011 0.036 0.008 -0.000 0.022 0.008
-0.400 0.368 -0.036 -0.301 -0.093 0.003 0.015 0.005
0.011 -0.036 0.113 0.048 0.016 -0.044 -0.000 0.001
0.036 -0.301 0.048 0.621 0.160 0.000 -0.063 -0.006
0.008 -0.093 0.016 0.160 0.165 0.001 -0.005 -0.052
-0.000 0.003 -0.044 0.000 0.001 0.017 -0.001 -0.001
0.022 0.015 -0.000 -0.063 -0.005 -0.001 0.009 -0.003
0.008 0.005 0.001 -0.006 -0.052 -0.001 -0.003 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1053.70336 2619.26686 697.97262 197.57242 -674.63185 -528.12150
Hartree 1638.27349 3090.84502 1552.80507 211.46213 -544.46942 -445.20087
E(xc) -214.76017 -214.28716 -215.09977 -0.26819 -0.19875 0.09752
Local -3253.35548 -6269.64514 -2828.57935 -410.65833 1207.43665 970.82967
n-local -87.82677 -89.45622 -94.50893 1.20487 -4.42738 -3.15214
augment 13.76629 14.30570 15.34369 -0.27713 1.32067 0.64914
Kinetic 845.98793 845.16179 867.77730 1.24853 14.65137 4.76792
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2672054 -2.8650033 -3.3452253 0.2842921 -0.3187118 -0.1302559
in kB -0.4362202 -0.3825203 -0.4466370 0.0379572 -0.0425527 -0.0173911
external PRESSURE = -0.4217925 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.376E+02 0.617E+02 0.131E+03 -.389E+02 -.621E+02 -.132E+03 0.140E+01 0.361E+00 0.597E+00 -.367E-03 0.374E-03 0.537E-03
-.374E+02 -.693E+02 0.144E+03 0.374E+02 0.690E+02 -.145E+03 0.184E-01 0.211E+00 0.249E+00 0.646E-04 0.110E-03 0.331E-03
-.324E+02 -.207E+03 -.272E+02 0.325E+02 0.207E+03 0.276E+02 -.280E-01 -.561E+00 -.262E+00 0.622E-04 0.161E-03 0.182E-03
0.151E+03 0.142E+03 -.856E+02 -.157E+03 -.144E+03 0.884E+02 0.572E+01 0.225E+01 -.279E+01 -.153E-03 0.115E-03 0.564E-03
-.201E+03 -.206E+02 0.759E+02 0.206E+03 0.246E+02 -.789E+02 -.442E+01 -.388E+01 0.299E+01 0.249E-03 0.551E-03 0.637E-04
0.169E+03 -.146E+03 0.422E+02 -.173E+03 0.152E+03 -.448E+02 0.366E+01 -.522E+01 0.265E+01 0.245E-03 -.238E-03 0.577E-03
0.218E+02 -.824E+01 0.803E+02 -.245E+02 0.763E+01 -.850E+02 0.275E+01 0.608E+00 0.481E+01 0.183E-04 0.585E-04 0.899E-04
0.264E+02 -.715E+02 0.193E+02 -.297E+02 0.759E+02 -.212E+02 0.334E+01 -.431E+01 0.176E+01 0.175E-04 0.758E-04 0.288E-04
-.363E+02 -.407E+02 -.566E+02 0.390E+02 0.414E+02 0.616E+02 -.260E+01 -.698E+00 -.500E+01 0.629E-05 0.231E-04 0.714E-04
0.734E+01 0.764E+02 -.356E+02 -.649E+01 -.816E+02 0.377E+02 -.850E+00 0.516E+01 -.220E+01 0.777E-05 0.243E-04 0.108E-03
0.450E+02 -.118E+02 -.647E+02 -.470E+02 0.152E+02 0.687E+02 0.200E+01 -.343E+01 -.396E+01 0.341E-04 0.438E-04 0.916E-04
0.660E+02 0.310E+02 0.370E+02 -.698E+02 -.315E+02 -.410E+02 0.378E+01 0.423E+00 0.402E+01 0.131E-06 0.255E-04 0.124E-03
0.427E+01 0.832E-02 0.279E+00 -.427E+01 -.858E-02 -.279E+00 0.110E-02 0.493E-03 -.167E-03 -.611E-05 -.405E-05 0.430E-05
-.580E+02 0.305E+02 0.646E+02 0.604E+02 -.330E+02 -.689E+02 -.247E+01 0.262E+01 0.428E+01 0.414E-04 0.592E-04 0.613E-04
-.824E+02 -.209E+02 -.348E+02 0.864E+02 0.226E+02 0.381E+02 -.415E+01 -.168E+01 -.339E+01 0.587E-05 0.413E-04 0.662E-04
0.869E+02 -.412E+01 0.552E+01 -.924E+02 0.281E+01 -.555E+01 0.546E+01 0.131E+01 0.537E-01 0.377E-04 0.244E-05 0.997E-04
0.196E+02 -.731E+02 -.359E+02 -.189E+02 0.778E+02 0.390E+02 -.708E+00 -.468E+01 -.308E+01 0.274E-04 -.496E-04 0.975E-04
0.175E+02 -.319E+02 0.684E+02 -.159E+02 0.330E+02 -.737E+02 -.160E+01 -.108E+01 0.527E+01 0.118E-04 -.155E-05 0.118E-03
-.111E+03 0.216E+03 -.481E+02 0.144E+03 -.231E+03 0.530E+02 -.324E+02 0.153E+02 -.503E+01 0.721E-04 0.491E-03 0.854E-03
-.175E+03 0.147E+03 -.732E+02 0.188E+03 -.167E+03 0.948E+02 -.121E+02 0.198E+02 -.216E+02 -.274E-03 0.279E-03 0.827E-03
0.116E+03 -.293E+02 -.156E+03 -.115E+03 0.207E+02 0.187E+03 -.930E+00 0.860E+01 -.309E+02 0.342E-03 0.400E-04 0.851E-03
-----------------------------------------------------------------------------------------------
0.342E+02 -.311E+02 0.515E+02 0.142E-13 0.497E-13 0.000E+00 -.342E+02 0.311E+02 -.515E+02 0.443E-03 0.218E-02 0.575E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.93565 9.31370 10.15422 0.086112 -0.019401 -0.008495
7.48177 11.78827 9.01331 0.016896 -0.054727 -0.150909
7.35915 12.93112 9.69544 0.016177 -0.052978 0.115759
4.58522 7.45914 11.55070 -0.003077 -0.009807 -0.008485
8.31136 10.61947 9.48060 0.005012 0.069288 0.001348
4.17989 11.45500 10.30032 -0.064374 0.038562 -0.009478
6.93900 11.65926 8.06426 0.080716 -0.001433 0.123388
6.72252 13.75044 9.35822 0.005761 0.005243 -0.063577
7.86379 13.06778 10.65635 0.068492 0.038492 -0.037870
4.75056 6.45908 11.97628 0.000174 0.020311 -0.001631
4.19267 8.13207 12.33185 0.020999 -0.045664 -0.035152
3.83712 7.38118 10.74136 0.011190 -0.025617 0.057086
24.64492 9.98989 9.69003 -0.001155 0.000365 0.000927
8.78902 10.10612 8.62585 -0.068801 0.049708 0.011703
9.12084 10.95961 10.15100 -0.113448 0.024338 -0.006859
3.11023 11.19475 10.29067 -0.036882 -0.005464 0.023192
4.31829 12.36639 10.90044 0.012997 0.027332 -0.009446
4.50001 11.65813 9.26755 0.001609 0.036049 -0.044196
5.84365 7.93143 11.05555 -0.056687 0.015926 -0.037826
7.55620 9.64770 10.22171 -0.017052 -0.053725 0.043609
4.92467 10.40045 10.89527 0.035342 -0.056799 0.036913
-----------------------------------------------------------------------------------
total drift: 0.018667 -0.002685 -0.031636
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1338295723 eV
energy without entropy= -112.1396274776 energy(sigma->0) = -112.13576221
d Force = 0.1124287E-02[ 0.487E-03, 0.176E-02] d Energy = 0.1163784E-02-0.395E-04
d Force = 0.1588615E+01[ 0.159E+01, 0.159E+01] d Ewald = 0.1588609E+01 0.599E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 138( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.9821197E-03 (-0.6966552E-02)
number of electron 53.9999941 magnetization 1.9999998
augmentation part 2.4508722 magnetization 0.0442714
free energy = -0.112132843877E+03 energy without entropy= -0.112138641782E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 138( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.6837463E-03 (-0.1476110E-03)
number of electron 53.9999941 magnetization 1.9999998
augmentation part 2.4505676 magnetization 0.0443078
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9560
0.9560
free energy = -0.112133527623E+03 energy without entropy= -0.112139325528E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 138( 3) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3142684E-03 (-0.4121527E-05)
number of electron 53.9999941 magnetization 1.9999998
augmentation part 2.4506979 magnetization 0.0442847
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3939
0.8969 1.8909
free energy = -0.112133841891E+03 energy without entropy= -0.112139639797E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 138( 4) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.1995200E-03 (-0.4385099E-05)
number of electron 53.9999941 magnetization 1.9999998
augmentation part 2.4508799 magnetization 0.0442645
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2497
2.2141 0.8870 0.6480
free energy = -0.112133642371E+03 energy without entropy= -0.112139440277E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 138( 5) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.2909508E-03 (-0.7929433E-06)
number of electron 53.9999941 magnetization 1.9999998
augmentation part 2.4508366 magnetization 0.0442692
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2177
2.2954 0.9740 0.9740 0.6274
free energy = -0.112133933322E+03 energy without entropy= -0.112139731228E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 138( 6) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) : 0.1621460E-04 (-0.5886483E-06)
number of electron 53.9999941 magnetization 1.9999998
augmentation part 2.4507411 magnetization 0.0442747
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1756
2.3793 1.0574 1.0574 0.6422 0.7419
free energy = -0.112133917108E+03 energy without entropy= -0.112139715013E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 138( 7) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1756406E-04 (-0.1006029E-06)
number of electron 53.9999941 magnetization 1.9999998
augmentation part 2.4507508 magnetization 0.0442738
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1809
2.3421 1.0329 1.0329 1.0328 1.0328 0.6120
free energy = -0.112133934672E+03 energy without entropy= -0.112139732577E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 138( 8) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) : 0.5532781E-05 (-0.2739223E-07)
number of electron 53.9999941 magnetization 1.9999998
augmentation part 2.4507508 magnetization 0.0442738
free energy = -0.112133929139E+03 energy without entropy= -0.112139727044E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9819 2 -59.0316 3 -58.8630 4 -59.4783 5 -59.9704
6 -59.6626 7 -42.1870 8 -42.2624 9 -42.1939 10 -41.7769
11 -41.6801 12 -41.7950 13 -18.4431 14 -41.9708 15 -41.9763
16 -41.8941 17 -41.9167 18 -41.9955 19 -80.3387 20 -80.5131
21 -80.5229
E-fermi : -4.2493 XC(G=0): -0.2649 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5806 1.00000
2 -25.0487 1.00000
3 -24.8506 1.00000
4 -19.5481 1.00000
5 -17.1699 1.00000
6 -16.8013 1.00000
7 -16.4991 1.00000
8 -14.2515 1.00000
9 -12.9302 1.00000
10 -12.0866 1.00000
11 -11.9009 1.00000
12 -11.4900 1.00000
13 -11.0521 1.00000
14 -10.9551 1.00000
15 -10.8400 1.00000
16 -10.4992 1.00000
17 -10.3131 1.00000
18 -9.9262 1.00000
19 -9.2698 1.00000
20 -8.2791 1.00000
21 -7.6298 1.00000
22 -7.5355 1.00000
23 -7.4174 1.00000
24 -7.2704 1.00000
25 -6.8328 1.00000
26 -6.7220 1.00000
27 -6.4636 1.00000
28 -4.4177 1.00000
29 -1.5211 -0.00000
30 -0.5391 -0.00000
31 -0.2779 -0.00000
32 -0.1490 -0.00000
33 -0.0761 -0.00000
34 0.0388 -0.00000
35 0.1664 -0.00000
36 0.2252 -0.00000
37 0.2543 -0.00000
38 0.2982 -0.00000
39 0.3298 -0.00000
40 0.3581 -0.00000
41 0.3790 -0.00000
42 0.4031 -0.00000
43 0.4088 -0.00000
44 0.4784 -0.00000
45 0.5058 -0.00000
46 0.5218 -0.00000
47 0.5505 -0.00000
48 0.5765 -0.00000
49 0.6182 -0.00000
50 0.6564 -0.00000
51 0.6776 -0.00000
52 0.6857 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4633 1.00000
2 -24.9258 1.00000
3 -24.7473 1.00000
4 -19.5351 1.00000
5 -17.1352 1.00000
6 -16.7731 1.00000
7 -16.4734 1.00000
8 -14.2100 1.00000
9 -12.8439 1.00000
10 -12.0412 1.00000
11 -11.8647 1.00000
12 -11.4264 1.00000
13 -10.9854 1.00000
14 -10.9028 1.00000
15 -10.8130 1.00000
16 -10.4703 1.00000
17 -10.2919 1.00000
18 -9.9039 1.00000
19 -9.1986 1.00000
20 -8.0023 1.00000
21 -7.5484 1.00000
22 -7.2749 1.00000
23 -7.1857 1.00000
24 -6.7942 1.00000
25 -6.6180 1.00000
26 -6.3993 1.00000
27 -2.7866 -0.00000
28 -1.4254 -0.00000
29 -0.4761 -0.00000
30 -0.2159 -0.00000
31 -0.1004 -0.00000
32 0.0193 -0.00000
33 0.1092 -0.00000
34 0.2008 -0.00000
35 0.2897 -0.00000
36 0.3082 -0.00000
37 0.3805 -0.00000
38 0.3996 -0.00000
39 0.4448 -0.00000
40 0.4723 -0.00000
41 0.4928 -0.00000
42 0.5144 -0.00000
43 0.5232 -0.00000
44 0.5614 -0.00000
45 0.5707 -0.00000
46 0.6313 -0.00000
47 0.6452 -0.00000
48 0.6801 -0.00000
49 0.7193 -0.00000
50 0.7344 -0.00000
51 0.7372 -0.00000
52 0.7876 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.681 27.466 0.000 -0.003 0.002 0.001 -0.005 0.003
27.466 38.335 0.000 -0.004 0.002 0.001 -0.007 0.005
0.000 0.000 4.364 0.000 -0.000 8.142 0.000 -0.000
-0.003 -0.004 0.000 4.368 0.002 0.000 8.150 0.003
0.002 0.002 -0.000 0.002 4.364 -0.000 0.003 8.142
0.001 0.001 8.142 0.000 -0.000 15.199 0.001 -0.000
-0.005 -0.007 0.000 8.150 0.003 0.001 15.214 0.006
0.003 0.005 -0.000 0.003 8.142 -0.000 0.006 15.200
pseudopotential strength for first ion, spin component: 2
19.612 27.370 0.003 0.020 0.009 0.005 0.037 0.017
27.370 38.203 0.004 0.028 0.012 0.007 0.052 0.023
0.003 0.004 4.340 -0.001 -0.001 8.097 -0.003 -0.002
0.020 0.028 -0.001 4.330 -0.003 -0.003 8.078 -0.006
0.009 0.012 -0.001 -0.003 4.340 -0.002 -0.006 8.098
0.005 0.007 8.097 -0.003 -0.002 15.116 -0.005 -0.004
0.037 0.052 -0.003 8.078 -0.006 -0.005 15.082 -0.012
0.017 0.023 -0.002 -0.006 8.098 -0.004 -0.012 15.118
total augmentation occupancy for first ion, spin component: 1
10.111 -5.274 0.094 2.892 0.861 -0.022 -1.044 -0.304
-5.274 3.076 -0.061 -1.943 -0.603 0.009 0.617 0.185
0.094 -0.061 5.113 -0.469 -0.342 -1.642 0.179 0.147
2.892 -1.943 -0.469 3.148 -0.772 0.178 -0.835 0.308
0.861 -0.603 -0.342 -0.772 5.473 0.147 0.309 -1.785
-0.022 0.009 -1.642 0.178 0.147 0.552 -0.066 -0.057
-1.044 0.617 0.179 -0.835 0.309 -0.066 0.260 -0.112
-0.304 0.185 0.147 0.308 -1.785 -0.057 -0.112 0.608
total augmentation occupancy for first ion, spin component: 2
0.595 -0.400 0.011 0.036 0.007 -0.001 0.021 0.008
-0.400 0.368 -0.036 -0.301 -0.092 0.003 0.015 0.005
0.011 -0.036 0.113 0.048 0.016 -0.044 -0.000 0.001
0.036 -0.301 0.048 0.621 0.160 0.000 -0.063 -0.006
0.007 -0.092 0.016 0.160 0.165 0.001 -0.005 -0.052
-0.001 0.003 -0.044 0.000 0.001 0.017 -0.001 -0.001
0.021 0.015 -0.000 -0.063 -0.005 -0.001 0.009 -0.003
0.008 0.005 0.001 -0.006 -0.052 -0.001 -0.003 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1052.90436 2619.97498 697.45608 197.98189 -674.56471 -528.27994
Hartree 1637.85193 3091.01474 1552.42788 211.91221 -544.43089 -445.22063
E(xc) -214.76340 -214.28782 -215.10324 -0.26791 -0.19893 0.09778
Local -3252.18852 -6270.41889 -2827.72067 -411.54670 1207.33986 970.96556
n-local -87.85087 -89.45776 -94.51508 1.20213 -4.42148 -3.15581
augment 13.76789 14.30252 15.34417 -0.27735 1.32074 0.65079
Kinetic 846.04018 845.11376 867.82830 1.24307 14.65491 4.78643
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2943004 -2.8143308 -3.3384257 0.2473419 -0.3004930 -0.1558083
in kB -0.4398378 -0.3757548 -0.4457292 0.0330238 -0.0401203 -0.0208027
external PRESSURE = -0.4204406 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.374E+02 0.617E+02 0.131E+03 -.387E+02 -.621E+02 -.132E+03 0.144E+01 0.350E+00 0.602E+00 0.132E-03 0.112E-03 0.554E-03
-.373E+02 -.692E+02 0.144E+03 0.372E+02 0.690E+02 -.145E+03 0.638E-02 0.198E+00 0.217E+00 0.197E-03 0.248E-03 0.297E-03
-.324E+02 -.207E+03 -.272E+02 0.325E+02 0.207E+03 0.276E+02 -.285E-01 -.553E+00 -.253E+00 0.343E-03 0.266E-03 0.464E-04
0.151E+03 0.142E+03 -.857E+02 -.157E+03 -.144E+03 0.885E+02 0.572E+01 0.225E+01 -.280E+01 0.305E-03 0.812E-04 0.369E-03
-.201E+03 -.206E+02 0.759E+02 0.205E+03 0.245E+02 -.789E+02 -.441E+01 -.388E+01 0.300E+01 -.354E-04 -.581E-04 0.462E-03
0.169E+03 -.147E+03 0.421E+02 -.173E+03 0.152E+03 -.448E+02 0.365E+01 -.522E+01 0.265E+01 0.106E-03 -.162E-03 0.404E-03
0.218E+02 -.823E+01 0.802E+02 -.244E+02 0.763E+01 -.849E+02 0.274E+01 0.607E+00 0.479E+01 0.401E-05 0.490E-04 0.236E-04
0.263E+02 -.716E+02 0.193E+02 -.297E+02 0.759E+02 -.211E+02 0.333E+01 -.431E+01 0.176E+01 0.272E-04 0.746E-04 0.520E-05
-.364E+02 -.407E+02 -.566E+02 0.390E+02 0.414E+02 0.616E+02 -.260E+01 -.696E+00 -.500E+01 0.237E-04 0.288E-04 0.400E-04
0.729E+01 0.764E+02 -.356E+02 -.643E+01 -.816E+02 0.378E+02 -.856E+00 0.516E+01 -.220E+01 0.403E-04 0.166E-04 0.756E-04
0.450E+02 -.118E+02 -.648E+02 -.470E+02 0.152E+02 0.687E+02 0.200E+01 -.343E+01 -.397E+01 0.425E-04 0.455E-04 0.917E-04
0.660E+02 0.311E+02 0.370E+02 -.698E+02 -.315E+02 -.410E+02 0.378E+01 0.426E+00 0.402E+01 -.609E-06 0.135E-04 0.576E-04
0.427E+01 0.816E-02 0.279E+00 -.427E+01 -.842E-02 -.279E+00 0.110E-02 0.490E-03 -.166E-03 -.427E-05 -.224E-05 0.341E-05
-.581E+02 0.305E+02 0.645E+02 0.605E+02 -.331E+02 -.688E+02 -.248E+01 0.262E+01 0.428E+01 0.282E-04 -.235E-04 0.389E-04
-.823E+02 -.209E+02 -.349E+02 0.864E+02 0.226E+02 0.383E+02 -.415E+01 -.168E+01 -.339E+01 0.596E-05 -.595E-05 0.835E-04
0.869E+02 -.415E+01 0.546E+01 -.923E+02 0.284E+01 -.548E+01 0.546E+01 0.131E+01 0.484E-01 0.299E-04 0.245E-06 0.657E-04
0.195E+02 -.731E+02 -.359E+02 -.188E+02 0.778E+02 0.390E+02 -.710E+00 -.467E+01 -.308E+01 0.131E-04 -.307E-04 0.762E-04
0.175E+02 -.319E+02 0.684E+02 -.159E+02 0.330E+02 -.737E+02 -.160E+01 -.108E+01 0.528E+01 0.737E-05 0.505E-05 0.822E-04
-.111E+03 0.215E+03 -.479E+02 0.144E+03 -.231E+03 0.528E+02 -.324E+02 0.153E+02 -.500E+01 0.309E-03 0.268E-04 0.572E-03
-.175E+03 0.147E+03 -.730E+02 0.187E+03 -.167E+03 0.946E+02 -.121E+02 0.198E+02 -.216E+02 -.363E-05 -.617E-04 0.677E-03
0.116E+03 -.292E+02 -.156E+03 -.115E+03 0.205E+02 0.187E+03 -.902E+00 0.863E+01 -.309E+02 -.197E-03 -.693E-04 0.509E-03
-----------------------------------------------------------------------------------------------
0.341E+02 -.311E+02 0.515E+02 -.284E-13 0.675E-13 0.568E-13 -.341E+02 0.311E+02 -.515E+02 0.137E-02 0.555E-03 0.453E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.93460 9.31332 10.15381 0.105610 -0.023378 -0.012821
7.48269 11.78923 9.01347 -0.014972 -0.086528 -0.224727
7.36101 12.93194 9.69450 0.011499 -0.016444 0.138854
4.58469 7.45838 11.55118 0.000783 -0.010980 -0.018936
8.31095 10.62030 9.48039 0.024134 0.064183 0.027047
4.17942 11.45455 10.30047 -0.080288 0.041601 0.003589
6.93919 11.65978 8.06318 0.100760 0.005340 0.161998
6.72497 13.75200 9.35761 0.007887 0.001183 -0.064049
7.86602 13.06823 10.65526 0.068864 0.040191 -0.036187
4.75093 6.45864 11.97668 -0.000900 0.014902 0.002100
4.19250 8.13128 12.33214 0.017186 -0.040816 -0.029083
3.83639 7.37972 10.74211 0.009712 -0.025089 0.057827
24.64490 9.98994 9.69009 -0.001211 0.000247 0.001006
8.79037 10.10698 8.62705 -0.068037 0.048396 0.000083
9.11946 10.96028 10.15236 -0.114025 0.023642 -0.010587
3.10942 11.19462 10.29178 -0.030417 -0.001764 0.022254
4.31847 12.36605 10.90063 0.013214 0.022308 -0.012701
4.49855 11.65737 9.26773 0.006208 0.038169 -0.054865
5.84265 7.93079 11.05513 -0.049233 0.023846 -0.041535
7.55574 9.64809 10.22055 -0.043005 -0.064336 0.047935
4.92359 10.39952 10.89485 0.036232 -0.054675 0.042796
-----------------------------------------------------------------------------------
total drift: 0.019856 -0.000251 -0.033185
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1339291390 eV
energy without entropy= -112.1397270443 energy(sigma->0) = -112.13586177
d Force = 0.9271831E-04[-0.173E-06, 0.186E-03] d Energy = 0.9956670E-04-0.685E-05
d Force = 0.6074175E+00[ 0.608E+00, 0.607E+00] d Ewald = 0.6074171E+00 0.332E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 139( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.1453041E-02 (-0.4883899E-01)
number of electron 53.9999949 magnetization 1.9999998
augmentation part 2.4515310 magnetization 0.0442464
free energy = -0.112132481631E+03 energy without entropy= -0.112138279536E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 139( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2362717E-02 (-0.9905057E-03)
number of electron 53.9999949 magnetization 1.9999998
augmentation part 2.4505509 magnetization 0.0443195
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9852
0.9852
free energy = -0.112134844347E+03 energy without entropy= -0.112140642253E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 139( 3) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.8567970E-03 (-0.2910469E-04)
number of electron 53.9999949 magnetization 1.9999998
augmentation part 2.4508489 magnetization 0.0442599
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3676
0.8762 1.8590
free energy = -0.112135701144E+03 energy without entropy= -0.112141499050E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 139( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.4207106E-03 (-0.2096642E-04)
number of electron 53.9999949 magnetization 1.9999998
augmentation part 2.4512720 magnetization 0.0442204
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2659
2.2297 0.9151 0.6528
free energy = -0.112135280434E+03 energy without entropy= -0.112141078339E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 139( 5) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.8131956E-03 (-0.3782025E-05)
number of electron 53.9999949 magnetization 1.9999998
augmentation part 2.4511402 magnetization 0.0442295
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2337
2.3184 0.9975 0.9975 0.6213
free energy = -0.112136093629E+03 energy without entropy= -0.112141891535E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 139( 6) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) : 0.3607551E-04 (-0.1526256E-05)
number of electron 53.9999949 magnetization 1.9999998
augmentation part 2.4509472 magnetization 0.0442499
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1959
2.3737 1.1188 1.1188 0.7218 0.6462
free energy = -0.112136057554E+03 energy without entropy= -0.112141855459E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 139( 7) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.5989856E-04 (-0.2304857E-06)
number of electron 53.9999949 magnetization 1.9999998
augmentation part 2.4509730 magnetization 0.0442457
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2162
2.3663 1.2399 1.1602 0.9578 0.9578 0.6151
free energy = -0.112136117453E+03 energy without entropy= -0.112141915358E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 139( 8) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) : 0.2513935E-04 (-0.1197390E-06)
number of electron 53.9999949 magnetization 1.9999998
augmentation part 2.4509878 magnetization 0.0442414
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2273
2.4994 1.6641 1.1344 0.9924 0.9924 0.6887 0.6199
free energy = -0.112136092313E+03 energy without entropy= -0.112141890218E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 139( 9) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.4493480E-04 (-0.3601232E-07)
number of electron 53.9999949 magnetization 1.9999998
augmentation part 2.4509930 magnetization 0.0442407
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2049
2.5181 1.4833 1.4833 0.9236 0.9236 1.0100 0.6169 0.6804
free energy = -0.112136137248E+03 energy without entropy= -0.112141935153E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 139( 10) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3038247E-05 (-0.9436855E-08)
number of electron 53.9999949 magnetization 1.9999998
augmentation part 2.4509930 magnetization 0.0442407
free energy = -0.112136140286E+03 energy without entropy= -0.112141938192E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9778 2 -59.0328 3 -58.8665 4 -59.4727 5 -59.9664
6 -59.6644 7 -42.2007 8 -42.2514 9 -42.2121 10 -41.7794
11 -41.6871 12 -41.7977 13 -18.5006 14 -41.9797 15 -41.9862
16 -41.8950 17 -41.9160 18 -41.9981 19 -80.3352 20 -80.5089
21 -80.5175
E-fermi : -4.2426 XC(G=0): -0.2657 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5719 1.00000
2 -25.0367 1.00000
3 -24.8459 1.00000
4 -19.5555 1.00000
5 -17.1708 1.00000
6 -16.8017 1.00000
7 -16.5035 1.00000
8 -14.2578 1.00000
9 -12.9298 1.00000
10 -12.0866 1.00000
11 -11.8991 1.00000
12 -11.4897 1.00000
13 -11.0508 1.00000
14 -10.9535 1.00000
15 -10.8367 1.00000
16 -10.5011 1.00000
17 -10.3133 1.00000
18 -9.9192 1.00000
19 -9.2782 1.00000
20 -8.2831 1.00000
21 -7.6315 1.00000
22 -7.5354 1.00000
23 -7.4175 1.00000
24 -7.2663 1.00000
25 -6.8319 1.00000
26 -6.7199 1.00000
27 -6.4634 1.00000
28 -4.4110 1.00000
29 -1.5284 -0.00000
30 -0.5418 -0.00000
31 -0.2801 -0.00000
32 -0.1527 -0.00000
33 -0.0782 -0.00000
34 0.0372 -0.00000
35 0.1660 -0.00000
36 0.2226 -0.00000
37 0.2514 -0.00000
38 0.2935 -0.00000
39 0.3301 -0.00000
40 0.3577 -0.00000
41 0.3764 -0.00000
42 0.4021 -0.00000
43 0.4103 -0.00000
44 0.4737 -0.00000
45 0.5025 -0.00000
46 0.5225 -0.00000
47 0.5515 -0.00000
48 0.5797 -0.00000
49 0.6211 -0.00000
50 0.6555 -0.00000
51 0.6743 -0.00000
52 0.6838 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4547 1.00000
2 -24.9137 1.00000
3 -24.7425 1.00000
4 -19.5425 1.00000
5 -17.1361 1.00000
6 -16.7736 1.00000
7 -16.4778 1.00000
8 -14.2167 1.00000
9 -12.8436 1.00000
10 -12.0421 1.00000
11 -11.8617 1.00000
12 -11.4260 1.00000
13 -10.9854 1.00000
14 -10.9007 1.00000
15 -10.8097 1.00000
16 -10.4722 1.00000
17 -10.2923 1.00000
18 -9.8971 1.00000
19 -9.2077 1.00000
20 -8.0061 1.00000
21 -7.5485 1.00000
22 -7.2746 1.00000
23 -7.1823 1.00000
24 -6.7934 1.00000
25 -6.6157 1.00000
26 -6.3989 1.00000
27 -2.7801 -0.00000
28 -1.4331 -0.00000
29 -0.4797 -0.00000
30 -0.2161 -0.00000
31 -0.1067 -0.00000
32 0.0155 -0.00000
33 0.1117 -0.00000
34 0.1997 -0.00000
35 0.2898 -0.00000
36 0.3072 -0.00000
37 0.3771 -0.00000
38 0.4009 -0.00000
39 0.4489 -0.00000
40 0.4704 -0.00000
41 0.4903 -0.00000
42 0.5143 -0.00000
43 0.5229 -0.00000
44 0.5598 -0.00000
45 0.5725 -0.00000
46 0.6317 -0.00000
47 0.6459 -0.00000
48 0.6767 -0.00000
49 0.7208 -0.00000
50 0.7393 -0.00000
51 0.7429 -0.00000
52 0.7822 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.680 27.465 0.000 -0.003 0.002 0.000 -0.005 0.003
27.465 38.334 0.000 -0.004 0.002 0.001 -0.007 0.005
0.000 0.000 4.364 0.000 -0.000 8.142 0.000 -0.000
-0.003 -0.004 0.000 4.368 0.002 0.000 8.149 0.003
0.002 0.002 -0.000 0.002 4.364 -0.000 0.003 8.142
0.000 0.001 8.142 0.000 -0.000 15.199 0.001 -0.000
-0.005 -0.007 0.000 8.149 0.003 0.001 15.213 0.006
0.003 0.005 -0.000 0.003 8.142 -0.000 0.006 15.199
pseudopotential strength for first ion, spin component: 2
19.611 27.370 0.003 0.020 0.009 0.005 0.037 0.017
27.370 38.202 0.004 0.028 0.012 0.007 0.052 0.023
0.003 0.004 4.340 -0.001 -0.001 8.097 -0.003 -0.002
0.020 0.028 -0.001 4.329 -0.003 -0.003 8.078 -0.006
0.009 0.012 -0.001 -0.003 4.340 -0.002 -0.006 8.098
0.005 0.007 8.097 -0.003 -0.002 15.116 -0.005 -0.004
0.037 0.052 -0.003 8.078 -0.006 -0.005 15.081 -0.012
0.017 0.023 -0.002 -0.006 8.098 -0.004 -0.012 15.117
total augmentation occupancy for first ion, spin component: 1
10.116 -5.277 0.095 2.893 0.855 -0.022 -1.044 -0.302
-5.277 3.077 -0.062 -1.944 -0.600 0.010 0.617 0.184
0.095 -0.062 5.113 -0.468 -0.338 -1.642 0.179 0.146
2.893 -1.944 -0.468 3.149 -0.777 0.178 -0.836 0.310
0.855 -0.600 -0.338 -0.777 5.477 0.146 0.311 -1.786
-0.022 0.010 -1.642 0.178 0.146 0.552 -0.066 -0.057
-1.044 0.617 0.179 -0.836 0.311 -0.066 0.260 -0.113
-0.302 0.184 0.146 0.310 -1.786 -0.057 -0.113 0.608
total augmentation occupancy for first ion, spin component: 2
0.595 -0.400 0.011 0.037 0.007 -0.001 0.022 0.008
-0.400 0.368 -0.036 -0.301 -0.092 0.003 0.015 0.005
0.011 -0.036 0.113 0.048 0.016 -0.044 -0.000 0.001
0.037 -0.301 0.048 0.620 0.160 0.000 -0.063 -0.006
0.007 -0.092 0.016 0.160 0.165 0.001 -0.005 -0.052
-0.001 0.003 -0.044 0.000 0.001 0.017 -0.001 -0.001
0.022 0.015 -0.000 -0.063 -0.005 -0.001 0.009 -0.003
0.008 0.005 0.001 -0.006 -0.052 -0.001 -0.003 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1051.18617 2620.48765 696.85307 199.93784 -674.24254 -528.29162
Hartree 1636.62212 3091.26062 1551.66094 213.32327 -544.25964 -445.34892
E(xc) -214.77639 -214.29494 -215.11384 -0.26642 -0.19901 0.09889
Local -3249.26312 -6271.16568 -2826.29980 -414.85560 1206.87013 971.13463
n-local -87.88675 -89.48225 -94.54498 1.22253 -4.42810 -3.17862
augment 13.77270 14.29992 15.34567 -0.28130 1.32100 0.65433
Kinetic 846.16948 845.10376 867.89459 1.12384 14.66885 4.82199
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2316371 -2.8467786 -3.2602006 0.2041539 -0.2693145 -0.1093307
in kB -0.4314713 -0.3800870 -0.4352850 0.0272576 -0.0359575 -0.0145973
external PRESSURE = -0.4156144 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.371E+02 0.617E+02 0.132E+03 -.385E+02 -.620E+02 -.132E+03 0.147E+01 0.325E+00 0.597E+00 0.412E-03 0.573E-03 0.114E-03
-.369E+02 -.695E+02 0.145E+03 0.368E+02 0.693E+02 -.145E+03 0.413E-02 0.206E+00 0.270E+00 0.457E-03 0.560E-03 -.358E-04
-.324E+02 -.206E+03 -.273E+02 0.324E+02 0.207E+03 0.276E+02 -.392E-01 -.536E+00 -.313E+00 0.592E-03 0.392E-03 -.113E-04
0.151E+03 0.142E+03 -.860E+02 -.157E+03 -.144E+03 0.888E+02 0.573E+01 0.225E+01 -.282E+01 0.466E-04 -.196E-04 0.406E-03
-.201E+03 -.204E+02 0.754E+02 0.205E+03 0.243E+02 -.783E+02 -.441E+01 -.391E+01 0.298E+01 0.625E-03 0.724E-03 0.584E-04
0.169E+03 -.147E+03 0.419E+02 -.172E+03 0.152E+03 -.445E+02 0.365E+01 -.523E+01 0.265E+01 0.199E-03 0.389E-03 0.717E-04
0.219E+02 -.823E+01 0.802E+02 -.246E+02 0.763E+01 -.849E+02 0.275E+01 0.611E+00 0.481E+01 0.125E-03 0.147E-03 -.889E-07
0.262E+02 -.715E+02 0.193E+02 -.295E+02 0.758E+02 -.211E+02 0.331E+01 -.430E+01 0.176E+01 0.142E-03 0.633E-04 -.169E-04
-.365E+02 -.407E+02 -.566E+02 0.392E+02 0.414E+02 0.616E+02 -.262E+01 -.700E+00 -.501E+01 0.129E-03 0.638E-04 -.640E-05
0.714E+01 0.765E+02 -.356E+02 -.626E+01 -.816E+02 0.379E+02 -.871E+00 0.516E+01 -.221E+01 0.440E-04 -.827E-04 0.121E-03
0.450E+02 -.118E+02 -.648E+02 -.470E+02 0.153E+02 0.688E+02 0.200E+01 -.345E+01 -.398E+01 0.137E-04 0.419E-04 0.133E-03
0.661E+02 0.311E+02 0.369E+02 -.699E+02 -.316E+02 -.409E+02 0.379E+01 0.437E+00 0.403E+01 -.490E-04 -.141E-04 0.342E-04
0.427E+01 0.773E-02 0.279E+00 -.427E+01 -.798E-02 -.279E+00 0.109E-02 0.495E-03 -.157E-03 -.851E-05 0.122E-05 0.264E-05
-.583E+02 0.305E+02 0.644E+02 0.608E+02 -.331E+02 -.687E+02 -.251E+01 0.264E+01 0.427E+01 0.132E-03 0.126E-03 -.174E-05
-.822E+02 -.209E+02 -.352E+02 0.863E+02 0.226E+02 0.387E+02 -.414E+01 -.168E+01 -.343E+01 0.113E-03 0.128E-03 0.616E-04
0.868E+02 -.420E+01 0.528E+01 -.923E+02 0.289E+01 -.529E+01 0.546E+01 0.131E+01 0.336E-01 -.114E-04 0.111E-03 0.102E-04
0.193E+02 -.731E+02 -.359E+02 -.186E+02 0.778E+02 0.390E+02 -.724E+00 -.467E+01 -.307E+01 0.519E-04 0.808E-04 0.159E-04
0.175E+02 -.319E+02 0.684E+02 -.159E+02 0.330E+02 -.737E+02 -.159E+01 -.108E+01 0.529E+01 0.607E-04 0.120E-03 -.710E-05
-.111E+03 0.215E+03 -.473E+02 0.144E+03 -.230E+03 0.522E+02 -.323E+02 0.153E+02 -.492E+01 0.746E-03 0.459E-03 0.426E-03
-.175E+03 0.147E+03 -.724E+02 0.187E+03 -.167E+03 0.938E+02 -.122E+02 0.198E+02 -.214E+02 0.826E-03 0.754E-03 0.430E-03
0.116E+03 -.294E+02 -.156E+03 -.115E+03 0.207E+02 0.187E+03 -.810E+00 0.868E+01 -.309E+02 0.586E-03 0.697E-03 0.106E-03
-----------------------------------------------------------------------------------------------
0.341E+02 -.311E+02 0.513E+02 0.284E-13 0.995E-13 0.853E-13 -.340E+02 0.311E+02 -.513E+02 0.523E-02 0.531E-02 0.191E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.93323 9.31202 10.15261 0.099433 -0.023766 -0.020453
7.48489 11.79062 9.01107 -0.031441 -0.012092 -0.151827
7.36594 12.93382 9.69380 -0.035275 -0.024326 0.032123
4.58331 7.45628 11.55220 0.019308 -0.013177 -0.035639
8.31020 10.62324 9.48021 0.015580 0.003273 0.051034
4.17719 11.45391 10.30088 -0.062409 0.015698 0.024261
6.94096 11.66120 8.06242 0.083604 0.006493 0.132835
6.73139 13.75603 9.35525 0.031485 -0.027174 -0.045259
7.87264 13.06987 10.65199 0.086577 0.041318 0.006115
4.75189 6.45770 11.97774 0.000487 -0.005419 0.012672
4.19228 8.12871 12.33251 0.003315 -0.019557 -0.004883
3.83462 7.37566 10.74478 -0.008571 -0.025245 0.041678
24.64484 9.99006 9.69026 -0.000965 0.000082 0.001081
8.79301 10.10982 8.63014 -0.054501 0.035407 -0.024290
9.11448 10.96231 10.15574 -0.084744 0.037251 0.005841
3.10693 11.19424 10.29493 -0.022850 0.005174 0.019998
4.31908 12.36544 10.90096 0.011494 0.010348 -0.017633
4.49488 11.65589 9.26752 0.005608 0.036222 -0.053482
5.83946 7.92943 11.05351 -0.022646 0.027412 -0.047344
7.55402 9.64831 10.21817 -0.045633 -0.054315 0.041928
4.92128 10.39642 10.89430 0.012143 -0.013607 0.031247
-----------------------------------------------------------------------------------
total drift: 0.014717 0.003419 -0.034095
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1361402862 eV
energy without entropy= -112.1419381916 energy(sigma->0) = -112.13807292
d Force = 0.2157470E-02[ 0.174E-02, 0.257E-02] d Energy = 0.2211147E-02-0.537E-04
d Force = 0.1808570E+01[ 0.181E+01, 0.180E+01] d Ewald = 0.1808566E+01 0.443E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.002211 1 .order -0.002157 -0.002571 -0.001744
(g-gl).g = 0.119E-01 g.g = 0.993E-02 gl.gl = 0.163E-01
g(Force) = 0.993E-02 g(Stress)= 0.000E+00 ortho =-0.237E-05
gamma = 0.72608
trial = 0.25901
opt step = 0.55652 (harmonic = 0.80562) maximal distance =0.01421645
next E = -112.137223 (d E = -0.00329)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 140( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.2844923E-02 (-0.6443830E-01)
number of electron 53.9999958 magnetization 1.9999998
augmentation part 2.4518686 magnetization 0.0442096
free energy = -0.112133292325E+03 energy without entropy= -0.112139090231E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 140( 2) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2834993E-02 (-0.1309220E-02)
number of electron 53.9999958 magnetization 1.9999998
augmentation part 2.4507351 magnetization 0.0442744
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9874
0.9874
free energy = -0.112136127319E+03 energy without entropy= -0.112141925224E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 140( 3) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.9799124E-03 (-0.3643918E-04)
number of electron 53.9999958 magnetization 1.9999998
augmentation part 2.4510891 magnetization 0.0442084
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3661
0.8789 1.8533
free energy = -0.112137107231E+03 energy without entropy= -0.112142905136E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 140( 4) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.4831880E-03 (-0.2794954E-04)
number of electron 53.9999958 magnetization 1.9999998
augmentation part 2.4515682 magnetization 0.0441782
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2650
2.2233 0.9186 0.6531
free energy = -0.112136624043E+03 energy without entropy= -0.112142421948E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 140( 5) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.9561139E-03 (-0.4893397E-05)
number of electron 53.9999958 magnetization 1.9999998
augmentation part 2.4514129 magnetization 0.0441878
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2392
2.3179 1.0087 1.0087 0.6216
free energy = -0.112137580157E+03 energy without entropy= -0.112143378062E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 140( 6) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.4144667E-04 (-0.2124829E-05)
number of electron 53.9999958 magnetization 1.9999998
augmentation part 2.4511810 magnetization 0.0442047
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1878
2.3698 1.1051 1.1051 0.7052 0.6541
free energy = -0.112137538710E+03 energy without entropy= -0.112143336616E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 140( 7) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.7019728E-04 (-0.2222408E-06)
number of electron 53.9999958 magnetization 1.9999998
augmentation part 2.4512232 magnetization 0.0442013
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2204
2.3681 1.2558 1.1308 0.9757 0.9757 0.6162
free energy = -0.112137608907E+03 energy without entropy= -0.112143406813E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 140( 8) ---------------------------------------
eigenvalue-minimisations : 172
total energy-change (2. order) : 0.2253451E-04 (-0.1711860E-06)
number of electron 53.9999958 magnetization 1.9999998
augmentation part 2.4512497 magnetization 0.0442004
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2227
2.5124 1.6897 1.1394 0.9539 0.9539 0.6911 0.6186
free energy = -0.112137586373E+03 energy without entropy= -0.112143384278E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 140( 9) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.5108600E-04 (-0.4545204E-07)
number of electron 53.9999958 magnetization 1.9999998
augmentation part 2.4512538 magnetization 0.0441998
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1932
2.5289 1.4859 1.3977 0.9069 0.9069 1.0186 0.6159 0.6847
free energy = -0.112137637459E+03 energy without entropy= -0.112143435364E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 140( 10) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3437362E-05 (-0.1209506E-07)
number of electron 53.9999958 magnetization 1.9999998
augmentation part 2.4512538 magnetization 0.0441998
free energy = -0.112137640896E+03 energy without entropy= -0.112143438802E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9729 2 -59.0344 3 -58.8708 4 -59.4661 5 -59.9621
6 -59.6663 7 -42.2167 8 -42.2389 9 -42.2331 10 -41.7819
11 -41.6948 12 -41.8004 13 -18.5459 14 -41.9897 15 -41.9975
16 -41.8958 17 -41.9150 18 -42.0009 19 -80.3306 20 -80.5038
21 -80.5109
E-fermi : -4.2347 XC(G=0): -0.2665 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5617 1.00000
2 -25.0229 1.00000
3 -24.8400 1.00000
4 -19.5643 1.00000
5 -17.1715 1.00000
6 -16.8020 1.00000
7 -16.5084 1.00000
8 -14.2652 1.00000
9 -12.9292 1.00000
10 -12.0867 1.00000
11 -11.8965 1.00000
12 -11.4891 1.00000
13 -11.0491 1.00000
14 -10.9514 1.00000
15 -10.8326 1.00000
16 -10.5028 1.00000
17 -10.3133 1.00000
18 -9.9112 1.00000
19 -9.2880 1.00000
20 -8.2875 1.00000
21 -7.6332 1.00000
22 -7.5353 1.00000
23 -7.4174 1.00000
24 -7.2612 1.00000
25 -6.8308 1.00000
26 -6.7171 1.00000
27 -6.4629 1.00000
28 -4.4031 1.00000
29 -1.5370 -0.00000
30 -0.5431 -0.00000
31 -0.2790 -0.00000
32 -0.1544 -0.00000
33 -0.0776 -0.00000
34 0.0370 -0.00000
35 0.1650 -0.00000
36 0.2221 -0.00000
37 0.2515 -0.00000
38 0.2918 -0.00000
39 0.3293 -0.00000
40 0.3579 -0.00000
41 0.3758 -0.00000
42 0.4014 -0.00000
43 0.4109 -0.00000
44 0.4719 -0.00000
45 0.5014 -0.00000
46 0.5232 -0.00000
47 0.5521 -0.00000
48 0.5789 -0.00000
49 0.6207 -0.00000
50 0.6550 -0.00000
51 0.6730 -0.00000
52 0.6843 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4447 1.00000
2 -24.8998 1.00000
3 -24.7365 1.00000
4 -19.5512 1.00000
5 -17.1369 1.00000
6 -16.7740 1.00000
7 -16.4825 1.00000
8 -14.2246 1.00000
9 -12.8431 1.00000
10 -12.0432 1.00000
11 -11.8580 1.00000
12 -11.4255 1.00000
13 -10.9853 1.00000
14 -10.8981 1.00000
15 -10.8057 1.00000
16 -10.4740 1.00000
17 -10.2923 1.00000
18 -9.8892 1.00000
19 -9.2182 1.00000
20 -8.0103 1.00000
21 -7.5482 1.00000
22 -7.2742 1.00000
23 -7.1779 1.00000
24 -6.7925 1.00000
25 -6.6128 1.00000
26 -6.3982 1.00000
27 -2.7725 -0.00000
28 -1.4421 -0.00000
29 -0.4812 -0.00000
30 -0.2146 -0.00000
31 -0.1096 -0.00000
32 0.0154 -0.00000
33 0.1125 -0.00000
34 0.1987 -0.00000
35 0.2891 -0.00000
36 0.3060 -0.00000
37 0.3759 -0.00000
38 0.4005 -0.00000
39 0.4486 -0.00000
40 0.4702 -0.00000
41 0.4886 -0.00000
42 0.5141 -0.00000
43 0.5227 -0.00000
44 0.5589 -0.00000
45 0.5706 -0.00000
46 0.6306 -0.00000
47 0.6450 -0.00000
48 0.6747 -0.00000
49 0.7196 -0.00000
50 0.7395 -0.00000
51 0.7440 -0.00000
52 0.7803 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.680 27.464 0.000 -0.003 0.002 0.000 -0.005 0.004
27.464 38.332 0.000 -0.004 0.003 0.000 -0.007 0.005
0.000 0.000 4.364 0.000 -0.000 8.141 0.000 -0.000
-0.003 -0.004 0.000 4.368 0.002 0.000 8.149 0.003
0.002 0.003 -0.000 0.002 4.364 -0.000 0.003 8.141
0.000 0.000 8.141 0.000 -0.000 15.199 0.001 -0.000
-0.005 -0.007 0.000 8.149 0.003 0.001 15.213 0.006
0.004 0.005 -0.000 0.003 8.141 -0.000 0.006 15.199
pseudopotential strength for first ion, spin component: 2
19.611 27.369 0.003 0.020 0.009 0.005 0.038 0.017
27.369 38.200 0.004 0.028 0.013 0.007 0.052 0.024
0.003 0.004 4.340 -0.001 -0.001 8.097 -0.003 -0.002
0.020 0.028 -0.001 4.329 -0.003 -0.003 8.078 -0.006
0.009 0.013 -0.001 -0.003 4.340 -0.002 -0.006 8.097
0.005 0.007 8.097 -0.003 -0.002 15.115 -0.005 -0.004
0.038 0.052 -0.003 8.078 -0.006 -0.005 15.081 -0.012
0.017 0.024 -0.002 -0.006 8.097 -0.004 -0.012 15.117
total augmentation occupancy for first ion, spin component: 1
10.121 -5.280 0.097 2.894 0.848 -0.023 -1.044 -0.299
-5.280 3.079 -0.062 -1.944 -0.596 0.010 0.617 0.183
0.097 -0.062 5.113 -0.467 -0.332 -1.642 0.178 0.144
2.894 -1.944 -0.467 3.151 -0.783 0.178 -0.836 0.312
0.848 -0.596 -0.332 -0.783 5.481 0.144 0.313 -1.788
-0.023 0.010 -1.642 0.178 0.144 0.552 -0.065 -0.056
-1.044 0.617 0.178 -0.836 0.313 -0.065 0.260 -0.114
-0.299 0.183 0.144 0.312 -1.788 -0.056 -0.114 0.609
total augmentation occupancy for first ion, spin component: 2
0.595 -0.401 0.012 0.037 0.007 -0.001 0.022 0.008
-0.401 0.369 -0.036 -0.301 -0.092 0.003 0.015 0.005
0.012 -0.036 0.113 0.048 0.016 -0.044 -0.000 0.001
0.037 -0.301 0.048 0.620 0.159 0.000 -0.063 -0.006
0.007 -0.092 0.016 0.159 0.164 0.001 -0.004 -0.052
-0.001 0.003 -0.044 0.000 0.001 0.017 -0.001 -0.001
0.022 0.015 -0.000 -0.063 -0.004 -0.001 0.009 -0.003
0.008 0.005 0.001 -0.006 -0.052 -0.001 -0.003 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1049.20746 2621.06238 696.17067 202.18256 -673.87487 -528.30166
Hartree 1635.20224 3091.53251 1550.78375 214.94260 -544.06048 -445.49224
E(xc) -214.79107 -214.30291 -215.12578 -0.26470 -0.19913 0.10014
Local -3245.89079 -6272.00029 -2824.68166 -418.65369 1206.32971 971.32140
n-local -87.92176 -89.50343 -94.57736 1.24429 -4.43031 -3.20276
augment 13.77804 14.29687 15.34708 -0.28582 1.32128 0.65837
Kinetic 846.31524 845.09105 867.96646 0.98718 14.68457 4.86263
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1564978 -2.8796671 -3.1726922 0.1524317 -0.2292251 -0.0541151
in kB -0.4214391 -0.3844781 -0.4236013 0.0203519 -0.0306049 -0.0072252
external PRESSURE = -0.4098395 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.367E+02 0.616E+02 0.132E+03 -.382E+02 -.619E+02 -.132E+03 0.151E+01 0.296E+00 0.595E+00 0.543E-03 0.666E-03 0.720E-04
-.364E+02 -.698E+02 0.145E+03 0.364E+02 0.697E+02 -.145E+03 0.359E-02 0.214E+00 0.331E+00 0.648E-03 0.616E-03 -.550E-04
-.323E+02 -.206E+03 -.274E+02 0.322E+02 0.207E+03 0.277E+02 -.515E-01 -.518E+00 -.382E+00 0.745E-03 0.459E-03 -.111E-04
0.151E+03 0.142E+03 -.863E+02 -.157E+03 -.144E+03 0.890E+02 0.574E+01 0.225E+01 -.284E+01 0.722E-04 -.292E-04 0.455E-03
-.200E+03 -.201E+02 0.748E+02 0.205E+03 0.240E+02 -.777E+02 -.441E+01 -.394E+01 0.297E+01 0.834E-03 0.915E-03 -.108E-05
0.168E+03 -.147E+03 0.416E+02 -.172E+03 0.152E+03 -.442E+02 0.365E+01 -.524E+01 0.264E+01 0.203E-03 0.548E-03 -.319E-05
0.220E+02 -.823E+01 0.802E+02 -.247E+02 0.763E+01 -.850E+02 0.277E+01 0.616E+00 0.482E+01 0.163E-03 0.174E-03 -.186E-04
0.260E+02 -.714E+02 0.194E+02 -.293E+02 0.757E+02 -.211E+02 0.329E+01 -.429E+01 0.176E+01 0.176E-03 0.794E-04 -.268E-04
-.367E+02 -.407E+02 -.566E+02 0.394E+02 0.414E+02 0.617E+02 -.265E+01 -.705E+00 -.503E+01 0.173E-03 0.780E-04 -.502E-05
0.696E+01 0.765E+02 -.357E+02 -.607E+01 -.817E+02 0.380E+02 -.888E+00 0.517E+01 -.221E+01 0.503E-04 -.926E-04 0.138E-03
0.449E+02 -.119E+02 -.649E+02 -.469E+02 0.154E+02 0.690E+02 0.200E+01 -.346E+01 -.399E+01 0.204E-04 0.370E-04 0.146E-03
0.661E+02 0.313E+02 0.369E+02 -.700E+02 -.317E+02 -.409E+02 0.380E+01 0.450E+00 0.403E+01 -.509E-04 -.185E-04 0.439E-04
0.427E+01 0.723E-02 0.279E+00 -.427E+01 -.748E-02 -.279E+00 0.108E-02 0.498E-03 -.151E-03 -.939E-05 0.219E-05 0.300E-05
-.586E+02 0.305E+02 0.642E+02 0.611E+02 -.332E+02 -.685E+02 -.254E+01 0.265E+01 0.427E+01 0.163E-03 0.177E-03 0.776E-05
-.821E+02 -.208E+02 -.357E+02 0.862E+02 0.226E+02 0.391E+02 -.414E+01 -.168E+01 -.347E+01 0.141E-03 0.160E-03 0.462E-04
0.868E+02 -.425E+01 0.507E+01 -.922E+02 0.295E+01 -.508E+01 0.546E+01 0.131E+01 0.165E-01 -.376E-04 0.137E-03 -.876E-06
0.191E+02 -.730E+02 -.359E+02 -.184E+02 0.777E+02 0.389E+02 -.741E+00 -.466E+01 -.307E+01 0.642E-04 0.126E-03 0.168E-04
0.175E+02 -.318E+02 0.684E+02 -.159E+02 0.329E+02 -.737E+02 -.159E+01 -.107E+01 0.529E+01 0.783E-04 0.155E-03 -.416E-04
-.111E+03 0.215E+03 -.466E+02 0.143E+03 -.230E+03 0.514E+02 -.322E+02 0.152E+02 -.482E+01 0.882E-03 0.553E-03 0.521E-03
-.174E+03 0.147E+03 -.717E+02 0.187E+03 -.167E+03 0.930E+02 -.122E+02 0.197E+02 -.213E+02 0.118E-02 0.107E-02 0.367E-03
0.116E+03 -.295E+02 -.155E+03 -.116E+03 0.208E+02 0.186E+03 -.704E+00 0.873E+01 -.308E+02 0.838E-03 0.831E-03 0.728E-04
-----------------------------------------------------------------------------------------------
0.340E+02 -.311E+02 0.511E+02 0.426E-13 0.142E-13 -.284E-13 -.340E+02 0.311E+02 -.512E+02 0.688E-02 0.664E-02 0.173E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.93165 9.31053 10.15123 0.094955 -0.023527 -0.026113
7.48742 11.79222 9.00832 -0.048355 0.072409 -0.069677
7.37161 12.93600 9.69300 -0.090049 -0.034616 -0.091811
4.58174 7.45387 11.55337 0.041561 -0.019081 -0.054839
8.30933 10.62662 9.48000 0.006774 -0.067403 0.080660
4.17463 11.45318 10.30136 -0.045724 -0.014782 0.047251
6.94299 11.66282 8.06155 0.063396 0.008123 0.098832
6.73876 13.76065 9.35253 0.058085 -0.059427 -0.023889
7.88024 13.07177 10.64823 0.106817 0.042840 0.054768
4.75298 6.45661 11.97897 0.001940 -0.028382 0.024560
4.19203 8.12577 12.33294 -0.013017 0.005418 0.022920
3.83258 7.37098 10.74784 -0.029784 -0.025209 0.023153
24.64477 9.99021 9.69045 -0.000981 0.000243 0.000934
8.79604 10.11309 8.63368 -0.039081 0.020984 -0.052073
9.10876 10.96465 10.15962 -0.052094 0.053061 0.024487
3.10408 11.19382 10.29855 -0.014188 0.013518 0.017150
4.31978 12.36474 10.90133 0.009100 -0.003228 -0.023701
4.49066 11.65418 9.26728 0.004506 0.034335 -0.052010
5.83579 7.92787 11.05166 0.009785 0.031643 -0.053725
7.55204 9.64855 10.21543 -0.048648 -0.042028 0.034755
4.91862 10.39286 10.89367 -0.014998 0.035110 0.018370
-----------------------------------------------------------------------------------
total drift: 0.015125 0.000222 -0.030467
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1376408963 eV
energy without entropy= -112.1434388017 energy(sigma->0) = -112.13957353
d Force = 0.1453959E-02[ 0.904E-03, 0.200E-02] d Energy = 0.1500610E-02-0.467E-04
d Force = 0.2086379E+01[ 0.209E+01, 0.208E+01] d Ewald = 0.2086373E+01 0.665E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 141( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.1093858E-01 (-0.2577676E+00)
number of electron 53.9999974 magnetization 1.9999998
augmentation part 2.4528761 magnetization 0.0441288
free energy = -0.112126698877E+03 energy without entropy= -0.112132496783E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 141( 2) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7469708E-02 (-0.5217853E-02)
number of electron 53.9999975 magnetization 1.9999998
augmentation part 2.4508310 magnetization 0.0442548
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9910
0.9910
free energy = -0.112134168585E+03 energy without entropy= -0.112139966490E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 141( 3) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1854195E-02 (-0.1440309E-03)
number of electron 53.9999975 magnetization 1.9999998
augmentation part 2.4514254 magnetization 0.0441356
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3621
0.8877 1.8365
free energy = -0.112136022780E+03 energy without entropy= -0.112141820685E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 141( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.9033346E-03 (-0.1081350E-03)
number of electron 53.9999974 magnetization 1.9999998
augmentation part 2.4522934 magnetization 0.0440781
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2685
2.2144 0.9368 0.6543
free energy = -0.112135119445E+03 energy without entropy= -0.112140917351E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 141( 5) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2059332E-02 (-0.1853612E-04)
number of electron 53.9999974 magnetization 1.9999998
augmentation part 2.4520028 magnetization 0.0440969
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2433
2.3158 1.0173 1.0173 0.6228
free energy = -0.112137178777E+03 energy without entropy= -0.112142976683E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 141( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.6788195E-04 (-0.8193771E-05)
number of electron 53.9999974 magnetization 1.9999998
augmentation part 2.4515706 magnetization 0.0441302
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1893
2.3680 1.1142 1.1142 0.6856 0.6648
free energy = -0.112137110895E+03 energy without entropy= -0.112142908801E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 141( 7) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1603943E-03 (-0.7547404E-06)
number of electron 53.9999974 magnetization 1.9999998
augmentation part 2.4516598 magnetization 0.0441220
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2246
2.3721 1.3481 1.0909 0.9595 0.9595 0.6173
free energy = -0.112137271290E+03 energy without entropy= -0.112143069195E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 141( 8) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) : 0.6982637E-04 (-0.7209675E-06)
number of electron 53.9999974 magnetization 1.9999998
augmentation part 2.4517143 magnetization 0.0441190
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2223
2.5206 1.7120 1.1304 0.9409 0.9409 0.6902 0.6213
free energy = -0.112137201463E+03 energy without entropy= -0.112142999369E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 141( 9) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1320985E-03 (-0.1737381E-06)
number of electron 53.9999974 magnetization 1.9999998
augmentation part 2.4517213 magnetization 0.0441179
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1951
2.5396 1.6225 0.9009 0.9009 1.2589 1.0307 0.6178 0.6895
free energy = -0.112137333562E+03 energy without entropy= -0.112143131467E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 141( 10) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.3482837E-05 (-0.4400012E-07)
number of electron 53.9999974 magnetization 1.9999998
augmentation part 2.4517213 magnetization 0.0441179
free energy = -0.112137337045E+03 energy without entropy= -0.112143134950E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9633 2 -59.0378 3 -58.8797 4 -59.4533 5 -59.9538
6 -59.6705 7 -42.2490 8 -42.2140 9 -42.2754 10 -41.7870
11 -41.7108 12 -41.8062 13 -18.2432 14 -42.0094 15 -42.0196
16 -41.8973 17 -41.9129 18 -42.0064 19 -80.3218 20 -80.4939
21 -80.4977
E-fermi : -4.2192 XC(G=0): -0.2687 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5415 1.00000
2 -24.9954 1.00000
3 -24.8277 1.00000
4 -19.5821 1.00000
5 -17.1729 1.00000
6 -16.8025 1.00000
7 -16.5179 1.00000
8 -14.2804 1.00000
9 -12.9282 1.00000
10 -12.0873 1.00000
11 -11.8907 1.00000
12 -11.4881 1.00000
13 -11.0460 1.00000
14 -10.9474 1.00000
15 -10.8245 1.00000
16 -10.5063 1.00000
17 -10.3131 1.00000
18 -9.8948 1.00000
19 -9.3074 1.00000
20 -8.2965 1.00000
21 -7.6363 1.00000
22 -7.5351 1.00000
23 -7.4174 1.00000
24 -7.2509 1.00000
25 -6.8286 1.00000
26 -6.7117 1.00000
27 -6.4618 1.00000
28 -4.3876 1.00000
29 -1.5547 -0.00000
30 -0.5453 -0.00000
31 -0.2771 -0.00000
32 -0.1588 -0.00000
33 -0.0745 -0.00000
34 0.0372 -0.00000
35 0.1636 -0.00000
36 0.2206 -0.00000
37 0.2498 -0.00000
38 0.2884 -0.00000
39 0.3309 -0.00000
40 0.3575 -0.00000
41 0.3751 -0.00000
42 0.4003 -0.00000
43 0.4111 -0.00000
44 0.4676 -0.00000
45 0.4990 -0.00000
46 0.5233 -0.00000
47 0.5503 -0.00000
48 0.5782 -0.00000
49 0.6227 -0.00000
50 0.6525 -0.00000
51 0.6719 -0.00000
52 0.6836 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4248 1.00000
2 -24.8721 1.00000
3 -24.7240 1.00000
4 -19.5689 1.00000
5 -17.1384 1.00000
6 -16.7747 1.00000
7 -16.4919 1.00000
8 -14.2407 1.00000
9 -12.8422 1.00000
10 -12.0457 1.00000
11 -11.8497 1.00000
12 -11.4246 1.00000
13 -10.9851 1.00000
14 -10.8932 1.00000
15 -10.7976 1.00000
16 -10.4775 1.00000
17 -10.2924 1.00000
18 -9.8730 1.00000
19 -9.2392 1.00000
20 -8.0189 1.00000
21 -7.5476 1.00000
22 -7.2736 1.00000
23 -7.1692 1.00000
24 -6.7906 1.00000
25 -6.6070 1.00000
26 -6.3967 1.00000
27 -2.7575 -0.00000
28 -1.4605 -0.00000
29 -0.4840 -0.00000
30 -0.2133 -0.00000
31 -0.1133 -0.00000
32 0.0159 -0.00000
33 0.1110 -0.00000
34 0.1947 -0.00000
35 0.2864 -0.00000
36 0.3016 -0.00000
37 0.3717 -0.00000
38 0.3975 -0.00000
39 0.4465 -0.00000
40 0.4664 -0.00000
41 0.4867 -0.00000
42 0.5107 -0.00000
43 0.5202 -0.00000
44 0.5554 -0.00000
45 0.5658 -0.00000
46 0.6272 -0.00000
47 0.6394 -0.00000
48 0.6715 -0.00000
49 0.7165 -0.00000
50 0.7367 -0.00000
51 0.7424 -0.00000
52 0.7758 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.678 27.462 0.000 -0.003 0.002 0.000 -0.005 0.004
27.462 38.330 0.000 -0.004 0.003 0.000 -0.007 0.006
0.000 0.000 4.364 0.000 -0.000 8.141 0.000 -0.000
-0.003 -0.004 0.000 4.368 0.002 0.000 8.149 0.003
0.002 0.003 -0.000 0.002 4.364 -0.000 0.003 8.141
0.000 0.000 8.141 0.000 -0.000 15.198 0.001 -0.001
-0.005 -0.007 0.000 8.149 0.003 0.001 15.212 0.006
0.004 0.006 -0.000 0.003 8.141 -0.001 0.006 15.198
pseudopotential strength for first ion, spin component: 2
19.610 27.367 0.003 0.020 0.009 0.005 0.038 0.017
27.367 38.198 0.004 0.028 0.013 0.007 0.052 0.024
0.003 0.004 4.339 -0.001 -0.001 8.096 -0.003 -0.002
0.020 0.028 -0.001 4.329 -0.003 -0.003 8.077 -0.006
0.009 0.013 -0.001 -0.003 4.340 -0.002 -0.006 8.097
0.005 0.007 8.096 -0.003 -0.002 15.115 -0.005 -0.004
0.038 0.052 -0.003 8.077 -0.006 -0.005 15.080 -0.012
0.017 0.024 -0.002 -0.006 8.097 -0.004 -0.012 15.116
total augmentation occupancy for first ion, spin component: 1
10.132 -5.287 0.100 2.895 0.835 -0.025 -1.044 -0.294
-5.287 3.083 -0.063 -1.945 -0.588 0.010 0.618 0.180
0.100 -0.063 5.113 -0.466 -0.322 -1.643 0.178 0.140
2.895 -1.945 -0.466 3.155 -0.796 0.178 -0.838 0.317
0.835 -0.588 -0.322 -0.796 5.490 0.140 0.318 -1.791
-0.025 0.010 -1.643 0.178 0.140 0.552 -0.065 -0.055
-1.044 0.618 0.178 -0.838 0.318 -0.065 0.261 -0.116
-0.294 0.180 0.140 0.317 -1.791 -0.055 -0.116 0.610
total augmentation occupancy for first ion, spin component: 2
0.595 -0.401 0.012 0.037 0.007 -0.001 0.022 0.008
-0.401 0.370 -0.037 -0.301 -0.091 0.003 0.015 0.004
0.012 -0.037 0.113 0.048 0.016 -0.044 -0.000 0.001
0.037 -0.301 0.048 0.619 0.158 0.000 -0.062 -0.006
0.007 -0.091 0.016 0.158 0.164 0.001 -0.004 -0.052
-0.001 0.003 -0.044 0.000 0.001 0.017 -0.001 -0.001
0.022 0.015 -0.000 -0.062 -0.004 -0.001 0.009 -0.003
0.008 0.004 0.001 -0.006 -0.052 -0.001 -0.003 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1045.23389 2622.16617 694.83855 206.66558 -673.14736 -528.31127
Hartree 1632.34588 3092.05024 1549.04494 218.17818 -543.65736 -445.76858
E(xc) -214.81913 -214.31763 -215.14835 -0.26119 -0.19944 0.10260
Local -3239.11273 -6273.60066 -2821.49151 -426.24423 1205.24952 971.67446
n-local -87.99939 -89.54775 -94.64463 1.28694 -4.44291 -3.25236
augment 13.78884 14.29124 15.34979 -0.29464 1.32182 0.66648
Kinetic 846.59994 845.06544 868.10165 0.71421 14.71528 4.94458
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0185474 -2.9488072 -3.0054064 0.0448536 -0.1604413 0.0559168
in kB -0.4030207 -0.3937093 -0.4012662 0.0059886 -0.0214213 0.0074657
external PRESSURE = -0.3993321 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.361E+02 0.615E+02 0.132E+03 -.375E+02 -.617E+02 -.132E+03 0.158E+01 0.235E+00 0.589E+00 0.106E-02 0.129E-02 0.142E-03
-.355E+02 -.705E+02 0.145E+03 0.354E+02 0.705E+02 -.145E+03 0.118E-02 0.229E+00 0.453E+00 0.119E-02 0.117E-02 -.116E-03
-.321E+02 -.206E+03 -.276E+02 0.320E+02 0.206E+03 0.278E+02 -.723E-01 -.479E+00 -.519E+00 0.137E-02 0.869E-03 -.460E-05
0.151E+03 0.142E+03 -.868E+02 -.156E+03 -.144E+03 0.896E+02 0.575E+01 0.224E+01 -.289E+01 0.201E-03 -.302E-04 0.838E-03
-.199E+03 -.196E+02 0.735E+02 0.204E+03 0.234E+02 -.763E+02 -.441E+01 -.401E+01 0.294E+01 0.160E-02 0.171E-02 0.145E-04
0.167E+03 -.147E+03 0.411E+02 -.171E+03 0.152E+03 -.436E+02 0.365E+01 -.526E+01 0.263E+01 0.417E-03 0.107E-02 -.151E-04
0.222E+02 -.824E+01 0.802E+02 -.250E+02 0.762E+01 -.850E+02 0.280E+01 0.624E+00 0.485E+01 0.304E-03 0.333E-03 -.400E-04
0.257E+02 -.713E+02 0.194E+02 -.288E+02 0.755E+02 -.211E+02 0.323E+01 -.427E+01 0.177E+01 0.332E-03 0.141E-03 -.497E-04
-.370E+02 -.406E+02 -.565E+02 0.399E+02 0.414E+02 0.617E+02 -.271E+01 -.715E+00 -.506E+01 0.325E-03 0.144E-03 -.835E-05
0.661E+01 0.766E+02 -.359E+02 -.568E+01 -.818E+02 0.382E+02 -.921E+00 0.519E+01 -.222E+01 0.106E-03 -.191E-03 0.265E-03
0.448E+02 -.120E+02 -.651E+02 -.469E+02 0.155E+02 0.692E+02 0.201E+01 -.349E+01 -.402E+01 0.395E-04 0.836E-04 0.286E-03
0.663E+02 0.315E+02 0.367E+02 -.702E+02 -.320E+02 -.408E+02 0.383E+01 0.476E+00 0.404E+01 -.105E-03 -.374E-04 0.679E-04
0.427E+01 0.622E-02 0.279E+00 -.427E+01 -.647E-02 -.279E+00 0.105E-02 0.506E-03 -.146E-03 -.175E-04 0.403E-05 0.486E-05
-.592E+02 0.306E+02 0.639E+02 0.618E+02 -.333E+02 -.682E+02 -.260E+01 0.267E+01 0.427E+01 0.311E-03 0.337E-03 0.173E-04
-.818E+02 -.208E+02 -.365E+02 0.860E+02 0.226E+02 0.401E+02 -.412E+01 -.168E+01 -.355E+01 0.268E-03 0.301E-03 0.892E-04
0.867E+02 -.435E+01 0.467E+01 -.921E+02 0.307E+01 -.464E+01 0.545E+01 0.131E+01 -.175E-01 -.773E-04 0.265E-03 -.370E-05
0.187E+02 -.729E+02 -.358E+02 -.179E+02 0.776E+02 0.388E+02 -.773E+00 -.465E+01 -.306E+01 0.128E-03 0.241E-03 0.290E-04
0.176E+02 -.317E+02 0.683E+02 -.160E+02 0.328E+02 -.737E+02 -.157E+01 -.106E+01 0.530E+01 0.153E-03 0.300E-03 -.823E-04
-.111E+03 0.214E+03 -.453E+02 0.143E+03 -.230E+03 0.499E+02 -.321E+02 0.152E+02 -.463E+01 0.172E-02 0.109E-02 0.101E-02
-.174E+03 0.147E+03 -.703E+02 0.186E+03 -.166E+03 0.913E+02 -.123E+02 0.197E+02 -.210E+02 0.231E-02 0.202E-02 0.748E-03
0.117E+03 -.298E+02 -.154E+03 -.116E+03 0.211E+02 0.185E+03 -.494E+00 0.884E+01 -.307E+02 0.167E-02 0.169E-02 0.178E-03
-----------------------------------------------------------------------------------------------
0.338E+02 -.311E+02 0.508E+02 0.114E-12 -.210E-12 0.000E+00 -.338E+02 0.311E+02 -.508E+02 0.133E-01 0.128E-01 0.337E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.92850 9.30755 10.14846 0.083341 -0.026278 -0.039433
7.49248 11.79542 9.00280 -0.082542 0.241704 0.095653
7.38295 12.94034 9.69140 -0.197415 -0.051616 -0.339133
4.57858 7.44905 11.55571 0.085903 -0.027221 -0.094735
8.30759 10.63337 9.47957 -0.007243 -0.209742 0.138658
4.16951 11.45171 10.30231 -0.009716 -0.072910 0.093971
6.94706 11.66607 8.05981 0.022181 0.011030 0.030092
6.75351 13.76990 9.34710 0.110552 -0.123612 0.019047
7.89544 13.07555 10.64072 0.148029 0.045844 0.152634
4.75517 6.45445 11.98141 0.005027 -0.074155 0.048381
4.19154 8.11988 12.33380 -0.045791 0.055718 0.079003
3.82851 7.36163 10.75396 -0.072280 -0.025564 -0.013655
24.64463 9.99050 9.69083 -0.001149 0.000314 0.000691
8.80210 10.11962 8.64078 -0.008484 -0.007715 -0.105491
9.09731 10.96931 10.16737 0.010283 0.083687 0.061208
3.09838 11.19296 10.30578 0.003852 0.029908 0.011486
4.32119 12.36334 10.90208 0.003817 -0.031158 -0.036234
4.48223 11.65078 9.26680 0.001954 0.030354 -0.048599
5.82846 7.92475 11.04796 0.070415 0.039869 -0.066596
7.54808 9.64904 10.20995 -0.051260 -0.018395 0.020997
4.91330 10.38575 10.89241 -0.069476 0.129940 -0.007944
-----------------------------------------------------------------------------------
total drift: 0.018688 -0.000993 -0.024515
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1373370446 eV
energy without entropy= -112.1431349499 energy(sigma->0) = -112.13926968
d Force =-0.3495810E-03[-0.251E-02, 0.181E-02] d Energy =-0.3038518E-03-0.457E-04
d Force = 0.4201825E+01[ 0.422E+01, 0.418E+01] d Ewald = 0.4201772E+01 0.524E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 142( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.4517181E-02 (-0.8696354E-01)
number of electron 53.9999966 magnetization 1.9999998
augmentation part 2.4506612 magnetization 0.0441620
free energy = -0.112132816381E+03 energy without entropy= -0.112138614286E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 142( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3460225E-02 (-0.1783705E-02)
number of electron 53.9999966 magnetization 1.9999998
augmentation part 2.4522037 magnetization 0.0440603
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9761
0.9761
free energy = -0.112136276606E+03 energy without entropy= -0.112142074512E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 142( 3) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1121330E-02 (-0.5319900E-04)
number of electron 53.9999966 magnetization 1.9999998
augmentation part 2.4516823 magnetization 0.0441425
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3763
0.8677 1.8848
free energy = -0.112137397936E+03 energy without entropy= -0.112143195842E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 142( 4) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.4915834E-03 (-0.3951679E-04)
number of electron 53.9999966 magnetization 1.9999998
augmentation part 2.4510259 magnetization 0.0442033
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2622
2.2416 0.8888 0.6563
free energy = -0.112136906353E+03 energy without entropy= -0.112142704258E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 142( 5) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1058524E-02 (-0.7274262E-05)
number of electron 53.9999966 magnetization 1.9999998
augmentation part 2.4512369 magnetization 0.0441848
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2263
2.3204 0.9816 0.9816 0.6219
free energy = -0.112137964877E+03 energy without entropy= -0.112143762782E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 142( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1289588E-04 (-0.3038240E-05)
number of electron 53.9999966 magnetization 1.9999998
augmentation part 2.4515318 magnetization 0.0441596
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1776
2.3676 1.0745 1.0745 0.7086 0.6628
free energy = -0.112137951981E+03 energy without entropy= -0.112143749886E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 142( 7) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.6717872E-04 (-0.3113807E-06)
number of electron 53.9999966 magnetization 1.9999998
augmentation part 2.4514850 magnetization 0.0441623
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2180
2.3669 1.2051 1.2051 0.9559 0.9559 0.6191
free energy = -0.112138019160E+03 energy without entropy= -0.112143817065E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 142( 8) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.3057287E-04 (-0.2210908E-06)
number of electron 53.9999966 magnetization 1.9999998
augmentation part 2.4514668 magnetization 0.0441623
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2167
2.5016 1.6586 1.1530 0.9456 0.9456 0.6899 0.6225
free energy = -0.112137988587E+03 energy without entropy= -0.112143786492E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 142( 9) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.6215116E-04 (-0.6259630E-07)
number of electron 53.9999966 magnetization 1.9999998
augmentation part 2.4514595 magnetization 0.0441628
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1953
2.5181 1.4816 1.4816 0.8964 0.8964 0.9846 0.6193 0.6842
free energy = -0.112138050738E+03 energy without entropy= -0.112143848643E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 142( 10) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) : 0.3308480E-05 (-0.1480712E-07)
number of electron 53.9999966 magnetization 1.9999998
augmentation part 2.4514595 magnetization 0.0441628
free energy = -0.112138047429E+03 energy without entropy= -0.112143845335E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9682 2 -59.0358 3 -58.8746 4 -59.4597 5 -59.9585
6 -59.6673 7 -42.2303 8 -42.2286 9 -42.2511 10 -41.7827
11 -41.7001 12 -41.8014 13 -18.3732 14 -41.9981 15 -42.0070
16 -41.8957 17 -41.9133 18 -42.0024 19 -80.3257 20 -80.4989
21 -80.5044
E-fermi : -4.2273 XC(G=0): -0.2637 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5523 1.00000
2 -25.0107 1.00000
3 -24.8339 1.00000
4 -19.5717 1.00000
5 -17.1715 1.00000
6 -16.8017 1.00000
7 -16.5115 1.00000
8 -14.2715 1.00000
9 -12.9281 1.00000
10 -12.0866 1.00000
11 -11.8938 1.00000
12 -11.4880 1.00000
13 -11.0473 1.00000
14 -10.9489 1.00000
15 -10.8285 1.00000
16 -10.5032 1.00000
17 -10.3122 1.00000
18 -9.9043 1.00000
19 -9.2961 1.00000
20 -8.2907 1.00000
21 -7.6339 1.00000
22 -7.5352 1.00000
23 -7.4167 1.00000
24 -7.2560 1.00000
25 -6.8297 1.00000
26 -6.7140 1.00000
27 -6.4617 1.00000
28 -4.3957 1.00000
29 -1.5442 -0.00000
30 -0.5402 -0.00000
31 -0.2701 -0.00000
32 -0.1440 -0.00000
33 -0.0741 -0.00000
34 0.0315 -0.00000
35 0.1634 -0.00000
36 0.2275 -0.00000
37 0.2594 -0.00000
38 0.2986 -0.00000
39 0.3206 -0.00000
40 0.3530 -0.00000
41 0.3766 -0.00000
42 0.4010 -0.00000
43 0.4087 -0.00000
44 0.4773 -0.00000
45 0.4980 -0.00000
46 0.5290 -0.00000
47 0.5573 -0.00000
48 0.5715 -0.00000
49 0.6137 -0.00000
50 0.6584 -0.00000
51 0.6729 -0.00000
52 0.6840 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4355 1.00000
2 -24.8875 1.00000
3 -24.7303 1.00000
4 -19.5586 1.00000
5 -17.1370 1.00000
6 -16.7738 1.00000
7 -16.4856 1.00000
8 -14.2312 1.00000
9 -12.8421 1.00000
10 -12.0439 1.00000
11 -11.8542 1.00000
12 -11.4245 1.00000
13 -10.9849 1.00000
14 -10.8951 1.00000
15 -10.8015 1.00000
16 -10.4744 1.00000
17 -10.2913 1.00000
18 -9.8824 1.00000
19 -9.2270 1.00000
20 -8.0134 1.00000
21 -7.5473 1.00000
22 -7.2732 1.00000
23 -7.1734 1.00000
24 -6.7916 1.00000
25 -6.6094 1.00000
26 -6.3968 1.00000
27 -2.7660 -0.00000
28 -1.4498 -0.00000
29 -0.4783 -0.00000
30 -0.2020 -0.00000
31 -0.1074 -0.00000
32 0.0224 -0.00000
33 0.1129 -0.00000
34 0.2083 -0.00000
35 0.2929 -0.00000
36 0.3102 -0.00000
37 0.3833 -0.00000
38 0.4147 -0.00000
39 0.4461 -0.00000
40 0.4811 -0.00000
41 0.4889 -0.00000
42 0.5187 -0.00000
43 0.5255 -0.00000
44 0.5656 -0.00000
45 0.5765 -0.00000
46 0.6325 -0.00000
47 0.6588 -0.00000
48 0.6777 -0.00000
49 0.7244 -0.00000
50 0.7423 -0.00000
51 0.7493 -0.00000
52 0.7916 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.679 27.463 0.000 -0.003 0.002 0.000 -0.005 0.004
27.463 38.331 0.000 -0.004 0.003 0.000 -0.007 0.005
0.000 0.000 4.364 0.000 -0.000 8.141 0.000 -0.000
-0.003 -0.004 0.000 4.368 0.002 0.000 8.149 0.003
0.002 0.003 -0.000 0.002 4.364 -0.000 0.003 8.141
0.000 0.000 8.141 0.000 -0.000 15.198 0.001 -0.000
-0.005 -0.007 0.000 8.149 0.003 0.001 15.212 0.006
0.004 0.005 -0.000 0.003 8.141 -0.000 0.006 15.198
pseudopotential strength for first ion, spin component: 2
19.610 27.368 0.003 0.020 0.009 0.005 0.038 0.017
27.368 38.199 0.004 0.028 0.013 0.007 0.052 0.024
0.003 0.004 4.340 -0.001 -0.001 8.096 -0.003 -0.002
0.020 0.028 -0.001 4.329 -0.003 -0.003 8.077 -0.006
0.009 0.013 -0.001 -0.003 4.340 -0.002 -0.006 8.097
0.005 0.007 8.096 -0.003 -0.002 15.115 -0.005 -0.004
0.038 0.052 -0.003 8.077 -0.006 -0.005 15.081 -0.012
0.017 0.024 -0.002 -0.006 8.097 -0.004 -0.012 15.117
total augmentation occupancy for first ion, spin component: 1
10.126 -5.283 0.098 2.894 0.843 -0.024 -1.044 -0.297
-5.283 3.081 -0.062 -1.944 -0.593 0.010 0.618 0.181
0.098 -0.062 5.113 -0.467 -0.328 -1.643 0.178 0.142
2.894 -1.944 -0.467 3.153 -0.789 0.178 -0.837 0.314
0.843 -0.593 -0.328 -0.789 5.485 0.142 0.315 -1.789
-0.024 0.010 -1.643 0.178 0.142 0.552 -0.065 -0.056
-1.044 0.618 0.178 -0.837 0.315 -0.065 0.260 -0.115
-0.297 0.181 0.142 0.314 -1.789 -0.056 -0.115 0.610
total augmentation occupancy for first ion, spin component: 2
0.595 -0.401 0.012 0.037 0.007 -0.001 0.022 0.008
-0.401 0.369 -0.036 -0.301 -0.092 0.003 0.015 0.004
0.012 -0.036 0.113 0.048 0.016 -0.044 -0.000 0.001
0.037 -0.301 0.048 0.619 0.159 0.000 -0.063 -0.006
0.007 -0.092 0.016 0.159 0.164 0.001 -0.004 -0.052
-0.001 0.003 -0.044 0.000 0.001 0.017 -0.001 -0.001
0.022 0.015 -0.000 -0.063 -0.004 -0.001 0.009 -0.003
0.008 0.004 0.001 -0.006 -0.052 -0.001 -0.003 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1047.54506 2621.53233 695.60720 204.06207 -673.56874 -528.30736
Hartree 1634.00408 3091.74898 1550.04991 216.29812 -543.89075 -445.60850
E(xc) -214.80343 -214.30970 -215.13585 -0.26322 -0.19928 0.10118
Local -3243.05258 -6272.67822 -2823.33591 -421.83365 1205.87539 971.47101
n-local -87.95397 -89.52315 -94.60655 1.26223 -4.43611 -3.22487
augment 13.78231 14.29413 15.34791 -0.28955 1.32156 0.66175
Kinetic 846.43419 845.07816 868.02158 0.87313 14.69759 4.89637
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1001938 -2.9133315 -3.1075539 0.1091221 -0.2003528 -0.0104151
in kB -0.4139217 -0.3889728 -0.4149044 0.0145694 -0.0267501 -0.0013906
external PRESSURE = -0.4059330 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.365E+02 0.615E+02 0.132E+03 -.379E+02 -.618E+02 -.132E+03 0.154E+01 0.270E+00 0.591E+00 -.311E-03 -.579E-03 0.387E-04
-.360E+02 -.701E+02 0.145E+03 0.360E+02 0.700E+02 -.145E+03 0.184E-02 0.220E+00 0.382E+00 -.529E-03 -.496E-03 0.933E-04
-.322E+02 -.206E+03 -.275E+02 0.321E+02 0.206E+03 0.277E+02 -.615E-01 -.501E+00 -.438E+00 -.668E-03 -.325E-03 0.687E-04
0.151E+03 0.142E+03 -.865E+02 -.156E+03 -.144E+03 0.893E+02 0.575E+01 0.225E+01 -.286E+01 0.109E-03 0.130E-03 -.371E-03
-.200E+03 -.199E+02 0.743E+02 0.204E+03 0.237E+02 -.771E+02 -.441E+01 -.397E+01 0.296E+01 -.690E-03 -.882E-03 0.123E-03
0.168E+03 -.147E+03 0.414E+02 -.172E+03 0.152E+03 -.439E+02 0.365E+01 -.525E+01 0.264E+01 -.103E-03 -.371E-03 0.947E-06
0.221E+02 -.824E+01 0.802E+02 -.248E+02 0.763E+01 -.850E+02 0.278E+01 0.619E+00 0.484E+01 -.131E-03 -.128E-03 0.104E-04
0.259E+02 -.714E+02 0.194E+02 -.291E+02 0.756E+02 -.211E+02 0.326E+01 -.428E+01 0.177E+01 -.151E-03 -.339E-04 0.245E-04
-.368E+02 -.406E+02 -.565E+02 0.396E+02 0.414E+02 0.617E+02 -.268E+01 -.709E+00 -.504E+01 -.127E-03 -.438E-04 0.397E-04
0.682E+01 0.765E+02 -.358E+02 -.591E+01 -.818E+02 0.380E+02 -.902E+00 0.518E+01 -.222E+01 -.169E-04 0.947E-04 -.103E-03
0.449E+02 -.119E+02 -.650E+02 -.469E+02 0.154E+02 0.691E+02 0.200E+01 -.347E+01 -.401E+01 0.841E-05 -.194E-04 -.120E-03
0.662E+02 0.314E+02 0.368E+02 -.700E+02 -.318E+02 -.408E+02 0.381E+01 0.461E+00 0.403E+01 0.663E-04 0.350E-04 -.184E-04
0.427E+01 0.681E-02 0.279E+00 -.427E+01 -.705E-02 -.279E+00 0.106E-02 0.503E-03 -.149E-03 0.877E-05 -.259E-06 0.114E-05
-.589E+02 0.306E+02 0.641E+02 0.614E+02 -.332E+02 -.684E+02 -.256E+01 0.266E+01 0.427E+01 -.117E-03 -.143E-03 0.153E-04
-.820E+02 -.208E+02 -.360E+02 0.861E+02 0.226E+02 0.395E+02 -.413E+01 -.168E+01 -.350E+01 -.901E-04 -.138E-03 -.167E-04
0.867E+02 -.429E+01 0.490E+01 -.922E+02 0.300E+01 -.489E+01 0.545E+01 0.131E+01 0.224E-02 0.308E-04 -.105E-03 0.555E-05
0.189E+02 -.730E+02 -.358E+02 -.182E+02 0.776E+02 0.389E+02 -.754E+00 -.466E+01 -.307E+01 -.322E-04 -.803E-04 -.941E-05
0.175E+02 -.318E+02 0.684E+02 -.159E+02 0.329E+02 -.737E+02 -.158E+01 -.107E+01 0.529E+01 -.491E-04 -.109E-03 0.340E-04
-.111E+03 0.215E+03 -.461E+02 0.143E+03 -.230E+03 0.507E+02 -.322E+02 0.152E+02 -.474E+01 -.591E-03 -.406E-03 -.271E-03
-.174E+03 0.147E+03 -.711E+02 0.186E+03 -.166E+03 0.923E+02 -.123E+02 0.197E+02 -.212E+02 -.826E-03 -.903E-03 -.179E-03
0.116E+03 -.297E+02 -.155E+03 -.116E+03 0.209E+02 0.186E+03 -.615E+00 0.878E+01 -.307E+02 -.582E-03 -.577E-03 0.410E-04
-----------------------------------------------------------------------------------------------
0.339E+02 -.311E+02 0.510E+02 0.000E+00 -.355E-14 -.142E-12 -.339E+02 0.311E+02 -.510E+02 -.479E-02 -.508E-02 -.593E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.93033 9.30928 10.15007 0.089576 -0.024781 -0.032904
7.48954 11.79356 9.00601 -0.063755 0.142916 -0.000248
7.37636 12.93781 9.69233 -0.136116 -0.041374 -0.194177
4.58041 7.45185 11.55435 0.061860 -0.021703 -0.070734
8.30860 10.62945 9.47982 0.000362 -0.127217 0.105762
4.17249 11.45256 10.30176 -0.030162 -0.039731 0.067586
6.94470 11.66418 8.06082 0.046125 0.009333 0.070099
6.74494 13.76453 9.35025 0.080140 -0.086412 -0.005956
7.88661 13.07335 10.64508 0.123763 0.044065 0.095497
4.75390 6.45571 11.97999 0.003100 -0.047725 0.034437
4.19183 8.12330 12.33330 -0.026882 0.026451 0.046265
3.83087 7.36706 10.75040 -0.047750 -0.025409 0.007474
24.64471 9.99033 9.69061 -0.001203 0.000234 0.000683
8.79858 10.11582 8.63666 -0.026368 0.008895 -0.074877
9.10396 10.96660 10.16287 -0.025635 0.066047 0.039881
3.10170 11.19346 10.30158 -0.006835 0.020385 0.014595
4.32037 12.36415 10.90164 0.006784 -0.014863 -0.028993
4.48713 11.65276 9.26708 0.003328 0.032607 -0.050872
5.83272 7.92656 11.05011 0.036429 0.034920 -0.059289
7.55038 9.64876 10.21313 -0.049192 -0.031858 0.029277
4.91639 10.38988 10.89314 -0.037568 0.075217 0.006497
-----------------------------------------------------------------------------------
total drift: 0.019743 0.000486 -0.024963
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1380474294 eV
energy without entropy= -112.1438453347 energy(sigma->0) = -112.13998006
d Force = 0.7423137E-03[ 0.275E-04, 0.146E-02] d Energy = 0.7103848E-03 0.319E-04
d Force =-0.2445899E+01[-0.244E+01,-0.245E+01] d Ewald =-0.2445888E+01-0.103E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 143( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.2496567E-02 (-0.6891831E-01)
number of electron 53.9999974 magnetization 1.9999998
augmentation part 2.4525406 magnetization 0.0440567
free energy = -0.112135554171E+03 energy without entropy= -0.112141352077E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 143( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3081047E-02 (-0.1379822E-02)
number of electron 53.9999974 magnetization 1.9999998
augmentation part 2.4519259 magnetization 0.0441359
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0214
1.0214
free energy = -0.112138635218E+03 energy without entropy= -0.112144433123E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 143( 3) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.1005977E-02 (-0.3881674E-04)
number of electron 53.9999974 magnetization 1.9999998
augmentation part 2.4520670 magnetization 0.0440759
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3795
0.8555 1.9035
free energy = -0.112139641195E+03 energy without entropy= -0.112145439100E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 143( 4) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) : 0.4048188E-03 (-0.2417798E-04)
number of electron 53.9999974 magnetization 1.9999998
augmentation part 2.4523997 magnetization 0.0440326
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2851
2.2755 0.9370 0.6428
free energy = -0.112139236376E+03 energy without entropy= -0.112145034282E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 143( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1073220E-02 (-0.4599151E-05)
number of electron 53.9999974 magnetization 1.9999998
augmentation part 2.4523343 magnetization 0.0440345
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2409
2.3192 1.0122 1.0122 0.6198
free energy = -0.112140309596E+03 energy without entropy= -0.112146107501E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 143( 6) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) : 0.9340852E-04 (-0.8329642E-06)
number of electron 53.9999974 magnetization 1.9999998
augmentation part 2.4521722 magnetization 0.0440439
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2631
2.4000 1.2751 1.2751 0.7289 0.6361
free energy = -0.112140216187E+03 energy without entropy= -0.112146014093E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 143( 7) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.1064191E-03 (-0.2868291E-06)
number of electron 53.9999974 magnetization 1.9999998
augmentation part 2.4521739 magnetization 0.0440424
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2268
2.4186 1.3181 1.3181 0.8458 0.8458 0.6142
free energy = -0.112140322607E+03 energy without entropy= -0.112146120512E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 143( 8) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.2611512E-04 (-0.7361709E-07)
number of electron 53.9999974 magnetization 1.9999998
augmentation part 2.4521886 magnetization 0.0440410
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2500
2.4835 1.5386 1.1239 1.1239 1.1761 0.6889 0.6152
free energy = -0.112140296491E+03 energy without entropy= -0.112146094397E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 143( 9) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3804425E-04 (-0.3607144E-07)
number of electron 53.9999974 magnetization 1.9999998
augmentation part 2.4522037 magnetization 0.0440405
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2523
2.5376 1.5414 1.5414 1.0263 1.0263 1.0633 0.6663 0.6160
free energy = -0.112140334536E+03 energy without entropy= -0.112146132441E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 143( 10) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.9092221E-05 (-0.1375500E-07)
number of electron 53.9999974 magnetization 1.9999998
augmentation part 2.4522037 magnetization 0.0440405
free energy = -0.112140343628E+03 energy without entropy= -0.112146141533E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9672 2 -59.0313 3 -58.8758 4 -59.4598 5 -59.9607
6 -59.6634 7 -42.2547 8 -42.2403 9 -42.2235 10 -41.7821
11 -41.6927 12 -41.8054 13 -18.7791 14 -42.0032 15 -42.0200
16 -41.8943 17 -41.9079 18 -41.9815 19 -80.3293 20 -80.5080
21 -80.4926
E-fermi : -4.2230 XC(G=0): -0.2654 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5506 1.00000
2 -25.0080 1.00000
3 -24.8350 1.00000
4 -19.5841 1.00000
5 -17.1732 1.00000
6 -16.7949 1.00000
7 -16.5152 1.00000
8 -14.2740 1.00000
9 -12.9293 1.00000
10 -12.0908 1.00000
11 -11.8953 1.00000
12 -11.4913 1.00000
13 -11.0437 1.00000
14 -10.9411 1.00000
15 -10.8261 1.00000
16 -10.5020 1.00000
17 -10.3127 1.00000
18 -9.9152 1.00000
19 -9.2975 1.00000
20 -8.2869 1.00000
21 -7.6304 1.00000
22 -7.5349 1.00000
23 -7.4118 1.00000
24 -7.2563 1.00000
25 -6.8386 1.00000
26 -6.7145 1.00000
27 -6.4642 1.00000
28 -4.3914 1.00000
29 -1.5343 -0.00000
30 -0.5375 -0.00000
31 -0.2745 -0.00000
32 -0.1505 -0.00000
33 -0.0735 -0.00000
34 0.0336 -0.00000
35 0.1645 -0.00000
36 0.2220 -0.00000
37 0.2481 -0.00000
38 0.2940 -0.00000
39 0.3248 -0.00000
40 0.3514 -0.00000
41 0.3758 -0.00000
42 0.3991 -0.00000
43 0.4190 -0.00000
44 0.4765 -0.00000
45 0.4992 -0.00000
46 0.5255 -0.00000
47 0.5542 -0.00000
48 0.5753 -0.00000
49 0.6215 -0.00000
50 0.6492 -0.00000
51 0.6769 -0.00000
52 0.6829 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4339 1.00000
2 -24.8850 1.00000
3 -24.7312 1.00000
4 -19.5711 1.00000
5 -17.1386 1.00000
6 -16.7668 1.00000
7 -16.4892 1.00000
8 -14.2341 1.00000
9 -12.8439 1.00000
10 -12.0488 1.00000
11 -11.8544 1.00000
12 -11.4274 1.00000
13 -10.9811 1.00000
14 -10.8879 1.00000
15 -10.7989 1.00000
16 -10.4728 1.00000
17 -10.2922 1.00000
18 -9.8930 1.00000
19 -9.2291 1.00000
20 -8.0089 1.00000
21 -7.5438 1.00000
22 -7.2678 1.00000
23 -7.1753 1.00000
24 -6.8014 1.00000
25 -6.6088 1.00000
26 -6.4000 1.00000
27 -2.7602 -0.00000
28 -1.4409 -0.00000
29 -0.4749 -0.00000
30 -0.2095 -0.00000
31 -0.1052 -0.00000
32 0.0196 -0.00000
33 0.1122 -0.00000
34 0.2020 -0.00000
35 0.2861 -0.00000
36 0.3071 -0.00000
37 0.3799 -0.00000
38 0.4001 -0.00000
39 0.4418 -0.00000
40 0.4787 -0.00000
41 0.4940 -0.00000
42 0.5170 -0.00000
43 0.5236 -0.00000
44 0.5610 -0.00000
45 0.5733 -0.00000
46 0.6239 -0.00000
47 0.6509 -0.00000
48 0.6766 -0.00000
49 0.7222 -0.00000
50 0.7381 -0.00000
51 0.7474 -0.00000
52 0.7830 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.679 27.463 -0.000 -0.003 0.002 0.000 -0.005 0.004
27.463 38.331 -0.000 -0.004 0.003 0.000 -0.007 0.006
-0.000 -0.000 4.364 0.000 -0.000 8.141 0.000 -0.000
-0.003 -0.004 0.000 4.368 0.002 0.000 8.149 0.003
0.002 0.003 -0.000 0.002 4.364 -0.000 0.003 8.141
0.000 0.000 8.141 0.000 -0.000 15.198 0.001 -0.000
-0.005 -0.007 0.000 8.149 0.003 0.001 15.212 0.006
0.004 0.006 -0.000 0.003 8.141 -0.000 0.006 15.198
pseudopotential strength for first ion, spin component: 2
19.610 27.368 0.003 0.020 0.009 0.005 0.038 0.018
27.368 38.199 0.004 0.028 0.013 0.007 0.052 0.024
0.003 0.004 4.340 -0.001 -0.001 8.096 -0.003 -0.002
0.020 0.028 -0.001 4.329 -0.003 -0.003 8.077 -0.006
0.009 0.013 -0.001 -0.003 4.340 -0.002 -0.006 8.097
0.005 0.007 8.096 -0.003 -0.002 15.115 -0.005 -0.004
0.038 0.052 -0.003 8.077 -0.006 -0.005 15.080 -0.012
0.018 0.024 -0.002 -0.006 8.097 -0.004 -0.012 15.117
total augmentation occupancy for first ion, spin component: 1
10.137 -5.290 0.080 2.891 0.869 -0.017 -1.043 -0.307
-5.290 3.085 -0.051 -1.942 -0.609 0.006 0.617 0.187
0.080 -0.051 5.109 -0.477 -0.307 -1.641 0.182 0.134
2.891 -1.942 -0.477 3.153 -0.787 0.182 -0.837 0.313
0.869 -0.609 -0.307 -0.787 5.500 0.134 0.315 -1.795
-0.017 0.006 -1.641 0.182 0.134 0.551 -0.067 -0.053
-1.043 0.617 0.182 -0.837 0.315 -0.067 0.260 -0.115
-0.307 0.187 0.134 0.313 -1.795 -0.053 -0.115 0.612
total augmentation occupancy for first ion, spin component: 2
0.595 -0.401 0.011 0.037 0.008 -0.000 0.022 0.008
-0.401 0.370 -0.036 -0.301 -0.092 0.003 0.015 0.005
0.011 -0.036 0.112 0.047 0.016 -0.044 -0.000 0.001
0.037 -0.301 0.047 0.619 0.159 0.000 -0.062 -0.006
0.008 -0.092 0.016 0.159 0.164 0.001 -0.004 -0.052
-0.000 0.003 -0.044 0.000 0.001 0.017 -0.001 -0.001
0.022 0.015 -0.000 -0.062 -0.004 -0.001 0.009 -0.003
0.008 0.005 0.001 -0.006 -0.052 -0.001 -0.003 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1045.79703 2622.64363 694.29485 206.85749 -673.26704 -528.38101
Hartree 1632.61212 3092.18737 1549.05345 217.83834 -543.72011 -445.72069
E(xc) -214.81807 -214.31488 -215.14648 -0.26126 -0.19775 0.10114
Local -3239.91810 -6274.07804 -2821.12071 -426.01476 1205.47720 971.65443
n-local -87.97174 -89.56517 -94.63033 1.31424 -4.45614 -3.23613
augment 13.78837 14.29479 15.35497 -0.29653 1.32080 0.66602
Kinetic 846.53955 845.05561 868.10704 0.64879 14.70605 4.98419
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0266962 -2.8325523 -3.1430689 0.0863151 -0.1369911 0.0679593
in kB -0.4041087 -0.3781876 -0.4196461 0.0115243 -0.0182903 0.0090736
external PRESSURE = -0.4006475 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.365E+02 0.612E+02 0.132E+03 -.380E+02 -.615E+02 -.132E+03 0.145E+01 0.309E+00 0.614E+00 0.986E-03 -.145E-03 0.460E-04
-.361E+02 -.697E+02 0.145E+03 0.360E+02 0.695E+02 -.145E+03 0.882E-02 0.166E+00 0.436E+00 0.876E-03 0.535E-04 0.104E-04
-.322E+02 -.206E+03 -.280E+02 0.321E+02 0.206E+03 0.283E+02 0.686E-02 -.455E+00 -.396E+00 0.959E-03 -.279E-04 -.169E-03
0.151E+03 0.142E+03 -.868E+02 -.156E+03 -.144E+03 0.896E+02 0.575E+01 0.226E+01 -.286E+01 0.457E-03 -.375E-03 0.246E-03
-.199E+03 -.198E+02 0.736E+02 0.204E+03 0.237E+02 -.765E+02 -.444E+01 -.399E+01 0.293E+01 0.761E-03 0.114E-03 0.451E-04
0.168E+03 -.147E+03 0.412E+02 -.171E+03 0.152E+03 -.438E+02 0.367E+01 -.524E+01 0.259E+01 0.689E-03 -.107E-03 -.528E-04
0.222E+02 -.813E+01 0.803E+02 -.250E+02 0.750E+01 -.852E+02 0.281E+01 0.637E+00 0.487E+01 0.252E-03 0.355E-04 0.961E-05
0.258E+02 -.715E+02 0.194E+02 -.290E+02 0.758E+02 -.211E+02 0.326E+01 -.431E+01 0.177E+01 0.262E-03 0.200E-04 -.553E-04
-.370E+02 -.406E+02 -.563E+02 0.397E+02 0.413E+02 0.613E+02 -.267E+01 -.707E+00 -.499E+01 0.210E-03 -.280E-04 -.688E-04
0.666E+01 0.765E+02 -.359E+02 -.574E+01 -.817E+02 0.382E+02 -.911E+00 0.517E+01 -.222E+01 0.123E-03 -.761E-04 0.538E-04
0.448E+02 -.119E+02 -.650E+02 -.468E+02 0.154E+02 0.691E+02 0.200E+01 -.346E+01 -.400E+01 0.125E-03 -.114E-03 0.631E-04
0.663E+02 0.315E+02 0.366E+02 -.702E+02 -.320E+02 -.407E+02 0.383E+01 0.474E+00 0.403E+01 0.803E-04 -.111E-03 0.442E-04
0.427E+01 0.638E-02 0.279E+00 -.427E+01 -.661E-02 -.279E+00 0.103E-02 0.500E-03 -.144E-03 -.258E-04 -.448E-05 0.824E-06
-.591E+02 0.305E+02 0.639E+02 0.616E+02 -.331E+02 -.683E+02 -.258E+01 0.265E+01 0.427E+01 0.132E-03 0.272E-04 0.429E-04
-.818E+02 -.209E+02 -.364E+02 0.859E+02 0.227E+02 0.400E+02 -.412E+01 -.170E+01 -.353E+01 0.112E-03 -.804E-05 0.194E-04
0.867E+02 -.437E+01 0.472E+01 -.922E+02 0.308E+01 -.470E+01 0.546E+01 0.130E+01 -.109E-01 0.286E-04 -.272E-04 0.527E-07
0.187E+02 -.730E+02 -.358E+02 -.179E+02 0.776E+02 0.388E+02 -.775E+00 -.466E+01 -.306E+01 0.157E-03 0.245E-04 0.696E-05
0.176E+02 -.317E+02 0.683E+02 -.160E+02 0.328E+02 -.735E+02 -.156E+01 -.106E+01 0.527E+01 0.191E-03 0.461E-05 -.475E-04
-.111E+03 0.215E+03 -.454E+02 0.143E+03 -.230E+03 0.500E+02 -.321E+02 0.152E+02 -.466E+01 0.141E-02 -.320E-03 0.388E-03
-.174E+03 0.147E+03 -.704E+02 0.186E+03 -.166E+03 0.915E+02 -.123E+02 0.197E+02 -.210E+02 0.148E-02 -.136E-03 0.390E-03
0.116E+03 -.295E+02 -.154E+03 -.116E+03 0.206E+02 0.185E+03 -.594E+00 0.891E+01 -.307E+02 0.149E-02 -.385E-03 -.539E-04
-----------------------------------------------------------------------------------------------
0.338E+02 -.312E+02 0.507E+02 -.426E-13 -.533E-13 0.000E+00 -.338E+02 0.312E+02 -.507E+02 0.107E-01 -.158E-02 0.919E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.92990 9.30739 10.14819 0.005216 0.014548 -0.027124
7.49131 11.79716 9.00313 -0.014400 0.014049 0.051312
7.38042 12.93951 9.68886 -0.054150 0.050332 -0.045765
4.57961 7.44905 11.55461 0.051995 -0.007773 -0.035516
8.30770 10.63124 9.48103 -0.039161 -0.113196 0.076033
4.16941 11.45127 10.30317 0.008235 -0.034526 0.013259
6.94744 11.66600 8.06086 0.002084 0.005361 -0.005521
6.75370 13.76817 9.34735 0.050252 -0.051651 -0.018950
7.89619 13.07592 10.64247 0.061798 0.024060 0.001622
4.75508 6.45393 11.98173 0.009080 -0.050589 0.032367
4.19120 8.12060 12.33437 -0.019285 0.019623 0.032878
3.82811 7.36186 10.75369 -0.057154 -0.024634 -0.011597
24.64462 9.99049 9.69081 -0.000967 0.000180 0.000748
8.80137 10.11934 8.63933 -0.019407 -0.001229 -0.074033
9.09766 10.96992 10.16744 0.008074 0.068619 0.061975
3.09864 11.19329 10.30554 -0.013377 0.023870 0.013702
4.32120 12.36323 10.90164 0.001906 -0.017929 -0.025629
4.48279 11.65143 9.26614 -0.015756 0.020114 -0.001908
5.82940 7.92541 11.04738 0.055653 0.014324 -0.052267
7.54765 9.64858 10.21068 -0.005919 -0.010910 0.024761
4.91312 10.38720 10.89257 -0.014717 0.057356 -0.010347
-----------------------------------------------------------------------------------
total drift: 0.014840 0.001790 -0.025609
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1403436279 eV
energy without entropy= -112.1461415333 energy(sigma->0) = -112.14227626
d Force = 0.2232552E-02[ 0.139E-02, 0.308E-02] d Energy = 0.2296199E-02-0.636E-04
d Force = 0.1949049E+01[ 0.196E+01, 0.194E+01] d Ewald = 0.1949044E+01 0.505E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.002296 1 .order -0.002233 -0.003080 -0.001385
(g-gl).g = 0.109E-01 g.g = 0.111E-01 gl.gl = 0.993E-02
g(Force) = 0.111E-01 g(Stress)= 0.000E+00 ortho =-0.797E-04
gamma = 1.10277
trial = 0.28075
opt step = 0.44935 (harmonic = 0.51015) maximal distance =0.01534132
next E = -112.140773 (d E = -0.00273)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 144( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.2024479E-02 (-0.2485852E-01)
number of electron 53.9999977 magnetization 1.9999998
augmentation part 2.4528617 magnetization 0.0439789
free energy = -0.112138310057E+03 energy without entropy= -0.112144107962E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 144( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1616985E-02 (-0.4983773E-03)
number of electron 53.9999977 magnetization 1.9999998
augmentation part 2.4524623 magnetization 0.0440255
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0190
1.0190
free energy = -0.112139927042E+03 energy without entropy= -0.112145724947E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 144( 3) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.6040137E-03 (-0.1388348E-04)
number of electron 53.9999977 magnetization 1.9999998
augmentation part 2.4525607 magnetization 0.0439859
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3750
0.8549 1.8951
free energy = -0.112140531055E+03 energy without entropy= -0.112146328961E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 144( 4) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.2689434E-03 (-0.8704081E-05)
number of electron 53.9999977 magnetization 1.9999998
augmentation part 2.4527684 magnetization 0.0439601
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2823
2.2744 0.9362 0.6362
free energy = -0.112140262112E+03 energy without entropy= -0.112146060017E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 144( 5) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.6210150E-03 (-0.1638327E-05)
number of electron 53.9999977 magnetization 1.9999998
augmentation part 2.4527359 magnetization 0.0439611
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2480
2.3179 1.0284 1.0284 0.6173
free energy = -0.112140883127E+03 energy without entropy= -0.112146681032E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 144( 6) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.5179177E-04 (-0.3487601E-06)
number of electron 53.9999977 magnetization 1.9999998
augmentation part 2.4526393 magnetization 0.0439671
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2706
2.4064 1.2837 1.2837 0.7458 0.6331
free energy = -0.112140831335E+03 energy without entropy= -0.112146629241E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 144( 7) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.5177537E-04 (-0.1272566E-06)
number of electron 53.9999977 magnetization 1.9999998
augmentation part 2.4526302 magnetization 0.0439659
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2305
2.4228 1.3204 1.3204 0.8535 0.8535 0.6126
free energy = -0.112140883111E+03 energy without entropy= -0.112146681016E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 144( 8) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) : 0.9324737E-05 (-0.3038379E-07)
number of electron 53.9999977 magnetization 1.9999998
augmentation part 2.4526302 magnetization 0.0439659
free energy = -0.112140873786E+03 energy without entropy= -0.112146671691E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9666 2 -59.0290 3 -58.8768 4 -59.4598 5 -59.9621
6 -59.6607 7 -42.2696 8 -42.2474 9 -42.2071 10 -41.7814
11 -41.6880 12 -41.8075 13 -18.0718 14 -42.0063 15 -42.0277
16 -41.8931 17 -41.9043 18 -41.9687 19 -80.3309 20 -80.5131
21 -80.4850
E-fermi : -4.2202 XC(G=0): -0.2662 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5494 1.00000
2 -25.0063 1.00000
3 -24.8349 1.00000
4 -19.5917 1.00000
5 -17.1742 1.00000
6 -16.7905 1.00000
7 -16.5172 1.00000
8 -14.2756 1.00000
9 -12.9300 1.00000
10 -12.0933 1.00000
11 -11.8959 1.00000
12 -11.4932 1.00000
13 -11.0413 1.00000
14 -10.9361 1.00000
15 -10.8244 1.00000
16 -10.5010 1.00000
17 -10.3124 1.00000
18 -9.9218 1.00000
19 -9.2984 1.00000
20 -8.2845 1.00000
21 -7.6281 1.00000
22 -7.5347 1.00000
23 -7.4089 1.00000
24 -7.2560 1.00000
25 -6.8443 1.00000
26 -6.7143 1.00000
27 -6.4652 1.00000
28 -4.3885 1.00000
29 -1.5285 -0.00000
30 -0.5364 -0.00000
31 -0.2738 -0.00000
32 -0.1519 -0.00000
33 -0.0727 -0.00000
34 0.0340 -0.00000
35 0.1643 -0.00000
36 0.2215 -0.00000
37 0.2481 -0.00000
38 0.2935 -0.00000
39 0.3253 -0.00000
40 0.3514 -0.00000
41 0.3759 -0.00000
42 0.3990 -0.00000
43 0.4192 -0.00000
44 0.4756 -0.00000
45 0.4991 -0.00000
46 0.5257 -0.00000
47 0.5540 -0.00000
48 0.5759 -0.00000
49 0.6224 -0.00000
50 0.6503 -0.00000
51 0.6763 -0.00000
52 0.6832 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4327 1.00000
2 -24.8835 1.00000
3 -24.7309 1.00000
4 -19.5788 1.00000
5 -17.1395 1.00000
6 -16.7623 1.00000
7 -16.4911 1.00000
8 -14.2359 1.00000
9 -12.8450 1.00000
10 -12.0518 1.00000
11 -11.8541 1.00000
12 -11.4291 1.00000
13 -10.9787 1.00000
14 -10.8833 1.00000
15 -10.7968 1.00000
16 -10.4717 1.00000
17 -10.2921 1.00000
18 -9.8995 1.00000
19 -9.2302 1.00000
20 -8.0061 1.00000
21 -7.5414 1.00000
22 -7.2648 1.00000
23 -7.1756 1.00000
24 -6.8075 1.00000
25 -6.6080 1.00000
26 -6.4014 1.00000
27 -2.7566 -0.00000
28 -1.4358 -0.00000
29 -0.4741 -0.00000
30 -0.2094 -0.00000
31 -0.1061 -0.00000
32 0.0191 -0.00000
33 0.1109 -0.00000
34 0.2009 -0.00000
35 0.2851 -0.00000
36 0.3063 -0.00000
37 0.3790 -0.00000
38 0.3987 -0.00000
39 0.4411 -0.00000
40 0.4771 -0.00000
41 0.4931 -0.00000
42 0.5157 -0.00000
43 0.5222 -0.00000
44 0.5596 -0.00000
45 0.5709 -0.00000
46 0.6228 -0.00000
47 0.6486 -0.00000
48 0.6760 -0.00000
49 0.7221 -0.00000
50 0.7372 -0.00000
51 0.7461 -0.00000
52 0.7818 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.679 27.463 -0.000 -0.003 0.002 -0.000 -0.005 0.004
27.463 38.331 -0.000 -0.004 0.003 -0.000 -0.006 0.006
-0.000 -0.000 4.364 0.000 -0.000 8.141 0.000 -0.000
-0.003 -0.004 0.000 4.368 0.002 0.000 8.149 0.003
0.002 0.003 -0.000 0.002 4.364 -0.000 0.003 8.141
-0.000 -0.000 8.141 0.000 -0.000 15.198 0.000 -0.000
-0.005 -0.006 0.000 8.149 0.003 0.000 15.212 0.006
0.004 0.006 -0.000 0.003 8.141 -0.000 0.006 15.198
pseudopotential strength for first ion, spin component: 2
19.610 27.368 0.002 0.020 0.009 0.005 0.038 0.018
27.368 38.199 0.003 0.028 0.013 0.006 0.052 0.025
0.002 0.003 4.340 -0.001 -0.001 8.096 -0.003 -0.002
0.020 0.028 -0.001 4.329 -0.003 -0.003 8.077 -0.006
0.009 0.013 -0.001 -0.003 4.340 -0.002 -0.006 8.097
0.005 0.006 8.096 -0.003 -0.002 15.115 -0.005 -0.004
0.038 0.052 -0.003 8.077 -0.006 -0.005 15.080 -0.012
0.018 0.025 -0.002 -0.006 8.097 -0.004 -0.012 15.117
total augmentation occupancy for first ion, spin component: 1
10.144 -5.295 0.069 2.889 0.885 -0.013 -1.042 -0.313
-5.295 3.087 -0.044 -1.941 -0.619 0.004 0.616 0.191
0.069 -0.044 5.108 -0.483 -0.294 -1.641 0.184 0.130
2.889 -1.941 -0.483 3.153 -0.787 0.184 -0.837 0.313
0.885 -0.619 -0.294 -0.787 5.510 0.129 0.315 -1.799
-0.013 0.004 -1.641 0.184 0.129 0.551 -0.068 -0.051
-1.042 0.616 0.184 -0.837 0.315 -0.068 0.260 -0.115
-0.313 0.191 0.130 0.313 -1.799 -0.051 -0.115 0.613
total augmentation occupancy for first ion, spin component: 2
0.595 -0.402 0.011 0.037 0.008 -0.000 0.022 0.007
-0.402 0.370 -0.036 -0.301 -0.092 0.003 0.015 0.005
0.011 -0.036 0.112 0.047 0.016 -0.044 -0.000 0.000
0.037 -0.301 0.047 0.618 0.159 0.000 -0.062 -0.006
0.008 -0.092 0.016 0.159 0.164 0.001 -0.004 -0.052
-0.000 0.003 -0.044 0.000 0.001 0.017 -0.001 -0.001
0.022 0.015 -0.000 -0.062 -0.004 -0.001 0.009 -0.003
0.007 0.005 0.000 -0.006 -0.052 -0.001 -0.003 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1044.74202 2623.30504 693.51155 208.53810 -673.08261 -528.42612
Hartree 1631.77078 3092.44300 1548.45577 218.76247 -543.61514 -445.78601
E(xc) -214.82687 -214.31801 -215.15288 -0.26005 -0.19685 0.10110
Local -3238.02688 -6274.90613 -2819.79641 -428.52566 1205.23266 971.76261
n-local -87.98186 -89.58944 -94.64459 1.34849 -4.46799 -3.24225
augment 13.79189 14.29495 15.35889 -0.30067 1.32032 0.66857
Kinetic 846.60080 845.03958 868.15538 0.51411 14.71069 5.03701
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9859640 -2.7868655 -3.1681457 0.0767853 -0.0989258 0.1149149
in kB -0.3986703 -0.3720877 -0.4229943 0.0102520 -0.0132080 0.0153428
external PRESSURE = -0.3979174 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.366E+02 0.610E+02 0.132E+03 -.380E+02 -.613E+02 -.132E+03 0.140E+01 0.331E+00 0.625E+00 0.147E-02 -.315E-03 0.287E-03
-.361E+02 -.694E+02 0.145E+03 0.361E+02 0.692E+02 -.145E+03 0.125E-01 0.132E+00 0.470E+00 0.138E-02 -.667E-05 -.292E-03
-.321E+02 -.206E+03 -.283E+02 0.321E+02 0.206E+03 0.287E+02 0.470E-01 -.426E+00 -.370E+00 0.152E-02 0.571E-03 -.372E-03
0.150E+03 0.142E+03 -.869E+02 -.156E+03 -.144E+03 0.897E+02 0.575E+01 0.227E+01 -.286E+01 0.101E-02 -.545E-03 0.216E-03
-.199E+03 -.197E+02 0.733E+02 0.204E+03 0.236E+02 -.761E+02 -.446E+01 -.400E+01 0.291E+01 0.113E-02 -.249E-03 0.476E-03
0.168E+03 -.147E+03 0.411E+02 -.171E+03 0.152E+03 -.437E+02 0.368E+01 -.523E+01 0.256E+01 0.742E-03 -.338E-03 0.219E-03
0.222E+02 -.807E+01 0.803E+02 -.251E+02 0.742E+01 -.853E+02 0.282E+01 0.647E+00 0.489E+01 0.295E-03 0.480E-04 -.114E-03
0.257E+02 -.716E+02 0.193E+02 -.289E+02 0.759E+02 -.212E+02 0.325E+01 -.433E+01 0.178E+01 0.324E-03 0.133E-03 -.123E-03
-.370E+02 -.405E+02 -.561E+02 0.397E+02 0.413E+02 0.610E+02 -.267E+01 -.706E+00 -.495E+01 0.355E-03 0.254E-04 -.671E-06
0.656E+01 0.765E+02 -.360E+02 -.563E+01 -.817E+02 0.382E+02 -.916E+00 0.517E+01 -.223E+01 0.182E-03 -.134E-03 0.799E-04
0.448E+02 -.119E+02 -.651E+02 -.468E+02 0.154E+02 0.691E+02 0.200E+01 -.346E+01 -.400E+01 0.149E-03 -.110E-03 0.145E-03
0.663E+02 0.315E+02 0.366E+02 -.702E+02 -.320E+02 -.406E+02 0.385E+01 0.482E+00 0.402E+01 0.706E-04 -.159E-03 0.135E-05
0.427E+01 0.611E-02 0.279E+00 -.427E+01 -.634E-02 -.279E+00 0.102E-02 0.495E-03 -.146E-03 -.324E-04 -.437E-05 0.211E-05
-.592E+02 0.304E+02 0.638E+02 0.618E+02 -.331E+02 -.682E+02 -.259E+01 0.264E+01 0.427E+01 0.171E-03 0.204E-04 0.914E-04
-.817E+02 -.210E+02 -.366E+02 0.858E+02 0.228E+02 0.403E+02 -.412E+01 -.171E+01 -.356E+01 0.124E-03 -.544E-04 0.153E-04
0.867E+02 -.441E+01 0.461E+01 -.922E+02 0.313E+01 -.458E+01 0.546E+01 0.130E+01 -.188E-01 0.425E-04 -.372E-04 0.222E-04
0.186E+02 -.730E+02 -.357E+02 -.178E+02 0.776E+02 0.388E+02 -.788E+00 -.466E+01 -.305E+01 0.167E-03 0.938E-05 0.424E-04
0.176E+02 -.317E+02 0.682E+02 -.161E+02 0.328E+02 -.734E+02 -.155E+01 -.106E+01 0.525E+01 0.220E-03 0.669E-05 -.572E-04
-.111E+03 0.214E+03 -.450E+02 0.143E+03 -.230E+03 0.496E+02 -.321E+02 0.152E+02 -.462E+01 0.213E-02 -.549E-03 0.207E-03
-.174E+03 0.146E+03 -.700E+02 0.186E+03 -.166E+03 0.910E+02 -.123E+02 0.197E+02 -.210E+02 0.189E-02 -.299E-03 0.435E-03
0.116E+03 -.293E+02 -.154E+03 -.116E+03 0.204E+02 0.185E+03 -.581E+00 0.899E+01 -.307E+02 0.127E-02 -.462E-03 0.132E-03
-----------------------------------------------------------------------------------------------
0.338E+02 -.312E+02 0.505E+02 -.853E-13 0.224E-12 0.142E-12 -.338E+02 0.312E+02 -.505E+02 0.146E-01 -.245E-02 0.141E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.92964 9.30626 10.14706 -0.045248 0.037373 -0.025307
7.49237 11.79932 9.00141 0.014675 -0.065368 0.084038
7.38285 12.94053 9.68678 -0.006178 0.106398 0.044133
4.57913 7.44737 11.55476 0.048948 0.000370 -0.015021
8.30716 10.63231 9.48176 -0.063041 -0.105484 0.057957
4.16757 11.45048 10.30402 0.031466 -0.030505 -0.018433
6.94908 11.66709 8.06089 -0.024871 0.002882 -0.051493
6.75896 13.77036 9.34560 0.032488 -0.030705 -0.026756
7.90195 13.07746 10.64090 0.024448 0.012151 -0.053864
4.75579 6.45287 11.98278 0.012602 -0.052123 0.031025
4.19083 8.11898 12.33501 -0.014809 0.015662 0.024751
3.82645 7.35873 10.75566 -0.062826 -0.024125 -0.022895
24.64456 9.99058 9.69094 -0.000951 0.000222 0.000716
8.80305 10.12145 8.64094 -0.015457 -0.007173 -0.073386
9.09387 10.97192 10.17019 0.027953 0.070327 0.075079
3.09680 11.19319 10.30792 -0.017395 0.026168 0.013207
4.32169 12.36267 10.90163 -0.001191 -0.019874 -0.023804
4.48018 11.65063 9.26557 -0.027305 0.012762 0.027289
5.82741 7.92472 11.04574 0.067489 0.002465 -0.048328
7.54602 9.64847 10.20921 0.020476 0.001799 0.022178
4.91115 10.38558 10.89223 -0.001273 0.046778 -0.021088
-----------------------------------------------------------------------------------
total drift: 0.014521 0.000817 -0.024832
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1408737860 eV
energy without entropy= -112.1466716914 energy(sigma->0) = -112.14280642
d Force = 0.5199468E-03[ 0.208E-03, 0.832E-03] d Energy = 0.5301581E-03-0.102E-04
d Force = 0.1176878E+01[ 0.118E+01, 0.117E+01] d Ewald = 0.1176877E+01 0.108E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 145( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.6585586E-03 (-0.2768933E-02)
number of electron 53.9999979 magnetization 1.9999998
augmentation part 2.4528691 magnetization 0.0439444
free energy = -0.112140224552E+03 energy without entropy= -0.112146022457E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 145( 2) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4513883E-03 (-0.5568591E-04)
number of electron 53.9999979 magnetization 1.9999998
augmentation part 2.4527295 magnetization 0.0439598
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0177
1.0177
free energy = -0.112140675940E+03 energy without entropy= -0.112146473846E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 145( 3) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.1848989E-03 (-0.1507401E-05)
number of electron 53.9999979 magnetization 1.9999998
augmentation part 2.4527608 magnetization 0.0439456
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3735
0.8578 1.8892
free energy = -0.112140860839E+03 energy without entropy= -0.112146658745E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 145( 4) ---------------------------------------
eigenvalue-minimisations : 172
total energy-change (2. order) : 0.1019817E-03 (-0.1035890E-05)
number of electron 53.9999979 magnetization 1.9999998
augmentation part 2.4528204 magnetization 0.0439363
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2895
2.2868 0.9513 0.6305
free energy = -0.112140758858E+03 energy without entropy= -0.112146556763E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 145( 5) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.1883046E-03 (-0.2964772E-06)
number of electron 53.9999979 magnetization 1.9999998
augmentation part 2.4528235 magnetization 0.0439366
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2488
2.3146 1.0338 1.0338 0.6130
free energy = -0.112140947162E+03 energy without entropy= -0.112146745068E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 145( 6) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) : 0.1400323E-04 (-0.4956227E-07)
number of electron 53.9999979 magnetization 1.9999998
augmentation part 2.4528000 magnetization 0.0439393
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3044
2.3761 1.3808 1.3808 0.7563 0.6282
free energy = -0.112140933159E+03 energy without entropy= -0.112146731064E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 145( 7) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1109259E-04 (-0.2566532E-07)
number of electron 53.9999979 magnetization 1.9999998
augmentation part 2.4527867 magnetization 0.0439394
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2311
2.4029 1.4014 1.4014 0.7877 0.7877 0.6054
free energy = -0.112140944252E+03 energy without entropy= -0.112146742157E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 145( 8) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2502403E-05 (-0.6044951E-08)
number of electron 53.9999979 magnetization 1.9999998
augmentation part 2.4527867 magnetization 0.0439394
free energy = -0.112140946754E+03 energy without entropy= -0.112146744659E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9662 2 -59.0281 3 -58.8771 4 -59.4595 5 -59.9627
6 -59.6596 7 -42.2746 8 -42.2498 9 -42.2017 10 -41.7809
11 -41.6862 12 -41.8079 13 -18.1355 14 -42.0075 15 -42.0305
16 -41.8923 17 -41.9027 18 -41.9641 19 -80.3314 20 -80.5148
21 -80.4823
E-fermi : -4.2191 XC(G=0): -0.2659 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5490 1.00000
2 -25.0057 1.00000
3 -24.8348 1.00000
4 -19.5943 1.00000
5 -17.1744 1.00000
6 -16.7888 1.00000
7 -16.5177 1.00000
8 -14.2762 1.00000
9 -12.9301 1.00000
10 -12.0941 1.00000
11 -11.8960 1.00000
12 -11.4938 1.00000
13 -11.0405 1.00000
14 -10.9342 1.00000
15 -10.8235 1.00000
16 -10.5005 1.00000
17 -10.3121 1.00000
18 -9.9241 1.00000
19 -9.2986 1.00000
20 -8.2836 1.00000
21 -7.6272 1.00000
22 -7.5346 1.00000
23 -7.4078 1.00000
24 -7.2558 1.00000
25 -6.8462 1.00000
26 -6.7141 1.00000
27 -6.4655 1.00000
28 -4.3875 1.00000
29 -1.5265 -0.00000
30 -0.5369 -0.00000
31 -0.2728 -0.00000
32 -0.1518 -0.00000
33 -0.0744 -0.00000
34 0.0341 -0.00000
35 0.1633 -0.00000
36 0.2219 -0.00000
37 0.2504 -0.00000
38 0.2940 -0.00000
39 0.3234 -0.00000
40 0.3520 -0.00000
41 0.3759 -0.00000
42 0.3992 -0.00000
43 0.4174 -0.00000
44 0.4751 -0.00000
45 0.5001 -0.00000
46 0.5258 -0.00000
47 0.5545 -0.00000
48 0.5755 -0.00000
49 0.6187 -0.00000
50 0.6512 -0.00000
51 0.6741 -0.00000
52 0.6837 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4323 1.00000
2 -24.8830 1.00000
3 -24.7306 1.00000
4 -19.5813 1.00000
5 -17.1398 1.00000
6 -16.7606 1.00000
7 -16.4916 1.00000
8 -14.2365 1.00000
9 -12.8452 1.00000
10 -12.0527 1.00000
11 -11.8540 1.00000
12 -11.4296 1.00000
13 -10.9779 1.00000
14 -10.8816 1.00000
15 -10.7959 1.00000
16 -10.4712 1.00000
17 -10.2919 1.00000
18 -9.9017 1.00000
19 -9.2306 1.00000
20 -8.0052 1.00000
21 -7.5405 1.00000
22 -7.2637 1.00000
23 -7.1756 1.00000
24 -6.8095 1.00000
25 -6.6076 1.00000
26 -6.4018 1.00000
27 -2.7554 -0.00000
28 -1.4341 -0.00000
29 -0.4744 -0.00000
30 -0.2078 -0.00000
31 -0.1073 -0.00000
32 0.0193 -0.00000
33 0.1126 -0.00000
34 0.2016 -0.00000
35 0.2872 -0.00000
36 0.3077 -0.00000
37 0.3803 -0.00000
38 0.4019 -0.00000
39 0.4426 -0.00000
40 0.4783 -0.00000
41 0.4931 -0.00000
42 0.5172 -0.00000
43 0.5242 -0.00000
44 0.5607 -0.00000
45 0.5718 -0.00000
46 0.6260 -0.00000
47 0.6513 -0.00000
48 0.6757 -0.00000
49 0.7218 -0.00000
50 0.7387 -0.00000
51 0.7462 -0.00000
52 0.7838 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.679 27.463 -0.000 -0.003 0.002 -0.000 -0.005 0.005
27.463 38.331 -0.000 -0.004 0.003 -0.000 -0.006 0.006
-0.000 -0.000 4.364 0.000 -0.000 8.141 0.000 -0.000
-0.003 -0.004 0.000 4.368 0.002 0.000 8.149 0.003
0.002 0.003 -0.000 0.002 4.364 -0.000 0.003 8.141
-0.000 -0.000 8.141 0.000 -0.000 15.198 0.000 -0.000
-0.005 -0.006 0.000 8.149 0.003 0.000 15.212 0.006
0.005 0.006 -0.000 0.003 8.141 -0.000 0.006 15.198
pseudopotential strength for first ion, spin component: 2
19.610 27.368 0.002 0.020 0.010 0.005 0.038 0.018
27.368 38.199 0.003 0.028 0.013 0.006 0.052 0.025
0.002 0.003 4.340 -0.001 -0.001 8.096 -0.003 -0.002
0.020 0.028 -0.001 4.329 -0.003 -0.003 8.077 -0.006
0.010 0.013 -0.001 -0.003 4.340 -0.002 -0.006 8.097
0.005 0.006 8.096 -0.003 -0.002 15.115 -0.005 -0.004
0.038 0.052 -0.003 8.077 -0.006 -0.005 15.080 -0.012
0.018 0.025 -0.002 -0.006 8.097 -0.004 -0.012 15.117
total augmentation occupancy for first ion, spin component: 1
10.146 -5.296 0.066 2.888 0.890 -0.012 -1.041 -0.315
-5.296 3.088 -0.042 -1.940 -0.622 0.003 0.616 0.192
0.066 -0.042 5.107 -0.485 -0.290 -1.641 0.185 0.128
2.888 -1.940 -0.485 3.153 -0.787 0.185 -0.837 0.313
0.890 -0.622 -0.290 -0.787 5.513 0.128 0.315 -1.800
-0.012 0.003 -1.641 0.185 0.128 0.551 -0.068 -0.050
-1.041 0.616 0.185 -0.837 0.315 -0.068 0.260 -0.114
-0.315 0.192 0.128 0.313 -1.800 -0.050 -0.114 0.614
total augmentation occupancy for first ion, spin component: 2
0.595 -0.402 0.011 0.037 0.008 -0.000 0.022 0.007
-0.402 0.371 -0.036 -0.301 -0.093 0.003 0.015 0.005
0.011 -0.036 0.112 0.046 0.016 -0.044 -0.000 0.000
0.037 -0.301 0.046 0.618 0.159 0.001 -0.062 -0.006
0.008 -0.093 0.016 0.159 0.164 0.001 -0.004 -0.052
-0.000 0.003 -0.044 0.001 0.001 0.017 -0.001 -0.001
0.022 0.015 -0.000 -0.062 -0.004 -0.001 0.009 -0.003
0.007 0.005 0.000 -0.006 -0.052 -0.001 -0.003 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1044.38915 2623.52471 693.25102 209.09913 -673.02054 -528.44132
Hartree 1631.48972 3092.52746 1548.25687 219.07145 -543.58013 -445.80769
E(xc) -214.82980 -214.31906 -215.15501 -0.25965 -0.19656 0.10109
Local -3237.39428 -6275.17989 -2819.35503 -429.36437 1205.15085 971.79865
n-local -87.98689 -89.59762 -94.65345 1.35967 -4.47358 -3.24568
augment 13.79321 14.29513 15.36032 -0.30204 1.32015 0.66944
Kinetic 846.62141 845.03461 868.17161 0.46899 14.71236 5.05481
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9733264 -2.7704996 -3.1795299 0.0731852 -0.0874458 0.1293022
in kB -0.3969830 -0.3699026 -0.4245142 0.0097713 -0.0116753 0.0172638
external PRESSURE = -0.3971333 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.366E+02 0.610E+02 0.132E+03 -.380E+02 -.613E+02 -.132E+03 0.138E+01 0.336E+00 0.625E+00 0.660E-03 -.139E-03 0.150E-03
-.361E+02 -.693E+02 0.145E+03 0.361E+02 0.691E+02 -.145E+03 0.137E-01 0.120E+00 0.481E+00 0.625E-03 0.670E-04 -.142E-03
-.321E+02 -.206E+03 -.284E+02 0.321E+02 0.206E+03 0.288E+02 0.623E-01 -.417E+00 -.361E+00 0.701E-03 0.250E-03 -.197E-03
0.150E+03 0.142E+03 -.870E+02 -.156E+03 -.144E+03 0.898E+02 0.575E+01 0.227E+01 -.286E+01 0.456E-03 -.295E-03 0.106E-03
-.199E+03 -.197E+02 0.732E+02 0.204E+03 0.236E+02 -.760E+02 -.446E+01 -.401E+01 0.290E+01 0.504E-03 -.690E-04 0.255E-03
0.167E+03 -.147E+03 0.411E+02 -.171E+03 0.152E+03 -.437E+02 0.369E+01 -.523E+01 0.255E+01 0.319E-03 -.211E-03 0.135E-03
0.223E+02 -.805E+01 0.803E+02 -.251E+02 0.740E+01 -.853E+02 0.282E+01 0.651E+00 0.490E+01 0.144E-03 0.372E-04 -.455E-04
0.256E+02 -.716E+02 0.193E+02 -.289E+02 0.759E+02 -.212E+02 0.325E+01 -.434E+01 0.178E+01 0.157E-03 0.590E-04 -.605E-04
-.371E+02 -.405E+02 -.561E+02 0.397E+02 0.413E+02 0.610E+02 -.267E+01 -.705E+00 -.494E+01 0.171E-03 0.137E-04 -.755E-06
0.653E+01 0.764E+02 -.360E+02 -.560E+01 -.817E+02 0.383E+02 -.918E+00 0.517E+01 -.223E+01 0.806E-04 -.537E-04 0.331E-04
0.447E+02 -.119E+02 -.651E+02 -.468E+02 0.154E+02 0.691E+02 0.199E+01 -.346E+01 -.400E+01 0.753E-04 -.687E-04 0.548E-04
0.663E+02 0.315E+02 0.365E+02 -.703E+02 -.320E+02 -.406E+02 0.385E+01 0.484E+00 0.402E+01 0.463E-04 -.794E-04 0.193E-04
0.427E+01 0.602E-02 0.279E+00 -.427E+01 -.625E-02 -.279E+00 0.101E-02 0.496E-03 -.144E-03 -.168E-04 -.237E-05 0.168E-05
-.593E+02 0.304E+02 0.638E+02 0.618E+02 -.331E+02 -.681E+02 -.260E+01 0.264E+01 0.427E+01 0.960E-04 0.797E-05 0.319E-04
-.817E+02 -.210E+02 -.367E+02 0.858E+02 0.228E+02 0.404E+02 -.411E+01 -.171E+01 -.356E+01 0.759E-04 -.951E-05 0.231E-04
0.867E+02 -.442E+01 0.458E+01 -.922E+02 0.315E+01 -.454E+01 0.546E+01 0.130E+01 -.214E-01 0.282E-04 -.246E-04 0.163E-04
0.185E+02 -.730E+02 -.357E+02 -.177E+02 0.776E+02 0.387E+02 -.792E+00 -.466E+01 -.305E+01 0.782E-04 -.200E-05 0.202E-04
0.176E+02 -.317E+02 0.682E+02 -.161E+02 0.328E+02 -.734E+02 -.155E+01 -.106E+01 0.525E+01 0.103E-03 -.156E-06 -.235E-04
-.111E+03 0.214E+03 -.449E+02 0.143E+03 -.230E+03 0.495E+02 -.320E+02 0.151E+02 -.460E+01 0.772E-03 -.332E-03 0.132E-03
-.174E+03 0.146E+03 -.699E+02 0.186E+03 -.166E+03 0.908E+02 -.123E+02 0.197E+02 -.210E+02 0.865E-03 -.970E-04 0.176E-03
0.116E+03 -.293E+02 -.154E+03 -.116E+03 0.203E+02 0.185E+03 -.576E+00 0.902E+01 -.306E+02 0.504E-03 -.226E-03 0.690E-04
-----------------------------------------------------------------------------------------------
0.338E+02 -.312E+02 0.504E+02 0.284E-13 -.711E-14 -.568E-13 -.338E+02 0.312E+02 -.505E+02 0.645E-02 -.117E-02 0.754E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.92956 9.30588 10.14668 -0.063460 0.043567 -0.028381
7.49272 11.80004 9.00084 0.024343 -0.091997 0.095285
7.38367 12.94087 9.68609 0.011894 0.125299 0.074271
4.57897 7.44681 11.55481 0.047019 0.003047 -0.008468
8.30698 10.63267 9.48200 -0.070917 -0.102564 0.052376
4.16695 11.45022 10.30430 0.038473 -0.029717 -0.029450
6.94963 11.66746 8.06089 -0.033839 0.002145 -0.066693
6.76071 13.77109 9.34502 0.026660 -0.023614 -0.029120
7.90387 13.07798 10.64037 0.012166 0.008339 -0.071860
4.75602 6.45251 11.98313 0.013820 -0.052545 0.030818
4.19070 8.11843 12.33523 -0.013295 0.014444 0.022324
3.82589 7.35768 10.75632 -0.064679 -0.023870 -0.026433
24.64455 9.99061 9.69098 -0.000908 0.000345 0.000949
8.80361 10.12216 8.64148 -0.014088 -0.009026 -0.072905
9.09261 10.97258 10.17111 0.034535 0.070941 0.079613
3.09619 11.19315 10.30871 -0.018640 0.026994 0.013275
4.32186 12.36248 10.90163 -0.002197 -0.020418 -0.022932
4.47931 11.65036 9.26538 -0.031081 0.010392 0.037198
5.82674 7.92449 11.04519 0.071366 -0.001505 -0.046823
7.54547 9.64844 10.20872 0.029409 0.006479 0.021333
4.91050 10.38505 10.89212 0.003417 0.043264 -0.024376
-----------------------------------------------------------------------------------
total drift: 0.013565 -0.001701 -0.029633
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1409467539 eV
energy without entropy= -112.1467446593 energy(sigma->0) = -112.14287939
d Force = 0.3714235E-04[ 0.485E-05, 0.694E-04] d Energy = 0.7296793E-04-0.358E-04
d Force = 0.3937317E+00[ 0.394E+00, 0.393E+00] d Ewald = 0.3937316E+00 0.398E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 146( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.1422547E-02 (-0.2698373E-01)
number of electron 53.9999980 magnetization 1.9999998
augmentation part 2.4526925 magnetization 0.0438940
free energy = -0.112139521705E+03 energy without entropy= -0.112145319610E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 146( 2) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1854752E-02 (-0.5128408E-03)
number of electron 53.9999980 magnetization 1.9999999
augmentation part 2.4528207 magnetization 0.0439456
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0651
1.0651
free energy = -0.112141376456E+03 energy without entropy= -0.112147174361E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 146( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.6418740E-03 (-0.1709531E-04)
number of electron 53.9999980 magnetization 1.9999999
augmentation part 2.4528003 magnetization 0.0439246
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4013
0.8673 1.9353
free energy = -0.112142018330E+03 energy without entropy= -0.112147816236E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 146( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.2266072E-03 (-0.7174107E-05)
number of electron 53.9999980 magnetization 1.9999999
augmentation part 2.4528954 magnetization 0.0439120
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2964
2.2491 0.9776 0.6625
free energy = -0.112141791723E+03 energy without entropy= -0.112147589628E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 146( 5) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.6888957E-03 (-0.1186668E-05)
number of electron 53.9999980 magnetization 1.9999999
augmentation part 2.4528989 magnetization 0.0439035
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2795
2.3274 1.0858 1.0858 0.6191
free energy = -0.112142480619E+03 energy without entropy= -0.112148278524E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 146( 6) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) : 0.8384729E-05 (-0.2660579E-06)
number of electron 53.9999980 magnetization 1.9999999
augmentation part 2.4528989 magnetization 0.0439035
free energy = -0.112142472234E+03 energy without entropy= -0.112148270139E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9717 2 -59.0275 3 -58.8751 4 -59.4661 5 -59.9651
6 -59.6580 7 -42.2661 8 -42.2703 9 -42.2008 10 -41.7751
11 -41.6783 12 -41.8011 13 -17.2879 14 -41.9971 15 -42.0143
16 -41.8851 17 -41.8971 18 -41.9616 19 -80.3366 20 -80.5243
21 -80.4850
E-fermi : -4.2229 XC(G=0): -0.2671 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5577 1.00000
2 -25.0191 1.00000
3 -24.8395 1.00000
4 -19.5883 1.00000
5 -17.1735 1.00000
6 -16.7851 1.00000
7 -16.5156 1.00000
8 -14.2780 1.00000
9 -12.9326 1.00000
10 -12.1003 1.00000
11 -11.8991 1.00000
12 -11.4961 1.00000
13 -11.0370 1.00000
14 -10.9314 1.00000
15 -10.8235 1.00000
16 -10.4980 1.00000
17 -10.3108 1.00000
18 -9.9284 1.00000
19 -9.3022 1.00000
20 -8.2808 1.00000
21 -7.6232 1.00000
22 -7.5345 1.00000
23 -7.4065 1.00000
24 -7.2571 1.00000
25 -6.8430 1.00000
26 -6.7153 1.00000
27 -6.4679 1.00000
28 -4.3913 1.00000
29 -1.5293 -0.00000
30 -0.5323 -0.00000
31 -0.2715 -0.00000
32 -0.1484 -0.00000
33 -0.0686 -0.00000
34 0.0346 -0.00000
35 0.1666 -0.00000
36 0.2236 -0.00000
37 0.2489 -0.00000
38 0.2952 -0.00000
39 0.3286 -0.00000
40 0.3512 -0.00000
41 0.3766 -0.00000
42 0.3998 -0.00000
43 0.4193 -0.00000
44 0.4762 -0.00000
45 0.5026 -0.00000
46 0.5246 -0.00000
47 0.5489 -0.00000
48 0.5742 -0.00000
49 0.6213 -0.00000
50 0.6482 -0.00000
51 0.6776 -0.00000
52 0.6844 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4408 1.00000
2 -24.8966 1.00000
3 -24.7355 1.00000
4 -19.5754 1.00000
5 -17.1386 1.00000
6 -16.7568 1.00000
7 -16.4896 1.00000
8 -14.2378 1.00000
9 -12.8484 1.00000
10 -12.0581 1.00000
11 -11.8576 1.00000
12 -11.4317 1.00000
13 -10.9728 1.00000
14 -10.8799 1.00000
15 -10.7955 1.00000
16 -10.4684 1.00000
17 -10.2907 1.00000
18 -9.9064 1.00000
19 -9.2341 1.00000
20 -8.0019 1.00000
21 -7.5372 1.00000
22 -7.2621 1.00000
23 -7.1770 1.00000
24 -6.8069 1.00000
25 -6.6089 1.00000
26 -6.4044 1.00000
27 -2.7590 -0.00000
28 -1.4373 -0.00000
29 -0.4730 -0.00000
30 -0.2062 -0.00000
31 -0.1019 -0.00000
32 0.0236 -0.00000
33 0.1081 -0.00000
34 0.2021 -0.00000
35 0.2798 -0.00000
36 0.3067 -0.00000
37 0.3860 -0.00000
38 0.3964 -0.00000
39 0.4361 -0.00000
40 0.4782 -0.00000
41 0.4873 -0.00000
42 0.5139 -0.00000
43 0.5231 -0.00000
44 0.5553 -0.00000
45 0.5696 -0.00000
46 0.6191 -0.00000
47 0.6496 -0.00000
48 0.6769 -0.00000
49 0.7108 -0.00000
50 0.7281 -0.00000
51 0.7397 -0.00000
52 0.7837 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.679 27.464 -0.000 -0.003 0.002 -0.000 -0.005 0.005
27.464 38.332 -0.000 -0.004 0.003 -0.000 -0.006 0.007
-0.000 -0.000 4.364 0.000 -0.000 8.141 0.000 -0.000
-0.003 -0.004 0.000 4.368 0.002 0.000 8.149 0.003
0.002 0.003 -0.000 0.002 4.364 -0.000 0.003 8.141
-0.000 -0.000 8.141 0.000 -0.000 15.198 0.000 -0.000
-0.005 -0.006 0.000 8.149 0.003 0.000 15.212 0.006
0.005 0.007 -0.000 0.003 8.141 -0.000 0.006 15.199
pseudopotential strength for first ion, spin component: 2
19.610 27.368 0.002 0.020 0.010 0.005 0.038 0.018
27.368 38.200 0.003 0.028 0.013 0.006 0.052 0.025
0.002 0.003 4.340 -0.001 -0.001 8.096 -0.003 -0.002
0.020 0.028 -0.001 4.329 -0.003 -0.003 8.077 -0.006
0.010 0.013 -0.001 -0.003 4.340 -0.002 -0.006 8.097
0.005 0.006 8.096 -0.003 -0.002 15.115 -0.005 -0.004
0.038 0.052 -0.003 8.077 -0.006 -0.005 15.080 -0.011
0.018 0.025 -0.002 -0.006 8.097 -0.004 -0.011 15.117
total augmentation occupancy for first ion, spin component: 1
10.142 -5.294 0.058 2.888 0.894 -0.009 -1.041 -0.317
-5.294 3.087 -0.036 -1.941 -0.624 0.001 0.616 0.193
0.058 -0.036 5.105 -0.488 -0.286 -1.640 0.186 0.127
2.888 -1.941 -0.488 3.152 -0.785 0.186 -0.836 0.313
0.894 -0.624 -0.286 -0.785 5.509 0.126 0.314 -1.799
-0.009 0.001 -1.640 0.186 0.126 0.551 -0.068 -0.050
-1.041 0.616 0.186 -0.836 0.314 -0.068 0.260 -0.114
-0.317 0.193 0.127 0.313 -1.799 -0.050 -0.114 0.613
total augmentation occupancy for first ion, spin component: 2
0.595 -0.402 0.011 0.037 0.009 -0.000 0.022 0.007
-0.402 0.371 -0.035 -0.302 -0.093 0.003 0.015 0.005
0.011 -0.035 0.112 0.046 0.016 -0.044 -0.000 0.000
0.037 -0.302 0.046 0.618 0.158 0.001 -0.062 -0.006
0.009 -0.093 0.016 0.158 0.164 0.001 -0.004 -0.052
-0.000 0.003 -0.044 0.001 0.001 0.017 -0.001 -0.001
0.022 0.015 -0.000 -0.062 -0.004 -0.001 0.009 -0.003
0.007 0.005 0.000 -0.006 -0.052 -0.001 -0.003 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1043.08291 2624.56253 692.11619 210.48577 -673.44553 -528.15351
Hartree 1630.56774 3092.88266 1547.34945 219.94464 -543.32093 -445.56348
E(xc) -214.81847 -214.30307 -215.14328 -0.25714 -0.19882 0.10111
Local -3235.18032 -6276.51268 -2817.39711 -431.57155 1205.14181 971.23229
n-local -87.98187 -89.58493 -94.62783 1.37148 -4.46318 -3.24930
augment 13.79819 14.29697 15.36474 -0.30363 1.32162 0.67149
Kinetic 846.57099 844.90287 868.11042 0.35954 14.76367 5.10441
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0166833 -2.8115016 -3.2832864 0.0290940 -0.2013576 0.1430114
in kB -0.4027718 -0.3753770 -0.4383673 0.0038845 -0.0268842 0.0190941
external PRESSURE = -0.4055054 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.367E+02 0.608E+02 0.132E+03 -.381E+02 -.611E+02 -.133E+03 0.138E+01 0.354E+00 0.636E+00 0.616E-03 -.176E-02 0.915E-03
-.360E+02 -.694E+02 0.145E+03 0.360E+02 0.692E+02 -.145E+03 -.229E-01 0.138E+00 0.481E+00 0.217E-02 0.178E-03 -.499E-03
-.321E+02 -.206E+03 -.283E+02 0.321E+02 0.206E+03 0.287E+02 0.110E+00 -.469E+00 -.374E+00 0.353E-02 0.214E-02 -.172E-02
0.150E+03 0.142E+03 -.871E+02 -.156E+03 -.144E+03 0.899E+02 0.573E+01 0.227E+01 -.286E+01 0.218E-02 -.658E-03 0.585E-04
-.199E+03 -.198E+02 0.730E+02 0.204E+03 0.237E+02 -.758E+02 -.445E+01 -.399E+01 0.289E+01 -.528E-03 0.222E-03 0.896E-03
0.168E+03 -.147E+03 0.411E+02 -.171E+03 0.152E+03 -.437E+02 0.368E+01 -.522E+01 0.256E+01 -.156E-03 -.140E-02 0.525E-03
0.222E+02 -.807E+01 0.803E+02 -.251E+02 0.743E+01 -.852E+02 0.282E+01 0.647E+00 0.489E+01 0.303E-03 -.179E-04 -.104E-03
0.256E+02 -.717E+02 0.195E+02 -.289E+02 0.761E+02 -.213E+02 0.326E+01 -.437E+01 0.180E+01 0.657E-03 0.182E-03 -.246E-03
-.372E+02 -.405E+02 -.560E+02 0.399E+02 0.412E+02 0.608E+02 -.269E+01 -.697E+00 -.493E+01 0.438E-03 0.143E-03 -.288E-03
0.645E+01 0.763E+02 -.360E+02 -.552E+01 -.815E+02 0.383E+02 -.916E+00 0.515E+01 -.223E+01 0.226E-03 0.147E-03 -.267E-04
0.447E+02 -.118E+02 -.650E+02 -.467E+02 0.153E+02 0.690E+02 0.199E+01 -.344E+01 -.399E+01 0.301E-03 -.206E-03 0.580E-04
0.664E+02 0.316E+02 0.363E+02 -.702E+02 -.321E+02 -.403E+02 0.385E+01 0.493E+00 0.400E+01 0.272E-03 -.102E-03 0.442E-04
0.427E+01 0.579E-02 0.279E+00 -.428E+01 -.600E-02 -.279E+00 0.100E-02 0.492E-03 -.147E-03 -.187E-04 -.995E-05 0.536E-05
-.594E+02 0.302E+02 0.637E+02 0.619E+02 -.329E+02 -.680E+02 -.260E+01 0.262E+01 0.426E+01 -.841E-04 -.186E-03 -.691E-04
-.814E+02 -.211E+02 -.369E+02 0.855E+02 0.229E+02 0.405E+02 -.408E+01 -.173E+01 -.356E+01 -.450E-04 0.988E-05 0.217E-03
0.867E+02 -.452E+01 0.442E+01 -.922E+02 0.325E+01 -.438E+01 0.546E+01 0.129E+01 -.338E-01 0.130E-03 -.236E-03 0.526E-04
0.184E+02 -.730E+02 -.357E+02 -.176E+02 0.777E+02 0.387E+02 -.801E+00 -.466E+01 -.304E+01 -.361E-04 -.218E-03 0.940E-04
0.177E+02 -.317E+02 0.682E+02 -.162E+02 0.328E+02 -.734E+02 -.154E+01 -.106E+01 0.525E+01 0.607E-04 -.202E-03 0.537E-05
-.110E+03 0.214E+03 -.444E+02 0.142E+03 -.230E+03 0.489E+02 -.320E+02 0.151E+02 -.453E+01 0.643E-03 -.240E-02 -.103E-02
-.173E+03 0.147E+03 -.697E+02 0.185E+03 -.166E+03 0.908E+02 -.123E+02 0.198E+02 -.210E+02 -.715E-03 -.128E-02 0.232E-03
0.116E+03 -.290E+02 -.154E+03 -.116E+03 0.199E+02 0.185E+03 -.587E+00 0.910E+01 -.307E+02 -.171E-02 -.263E-02 -.452E-04
-----------------------------------------------------------------------------------------------
0.337E+02 -.313E+02 0.504E+02 0.426E-13 -.149E-12 -.853E-13 -.337E+02 0.313E+02 -.504E+02 0.823E-02 -.828E-02 -.932E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.92829 9.30535 10.14502 -0.075064 0.055136 -0.024622
7.49424 11.80091 9.00049 -0.021014 -0.033314 0.113190
7.38646 12.94393 9.68503 0.077072 -0.006614 0.051823
4.57919 7.44506 11.55485 0.015972 -0.003027 0.006629
8.30529 10.63221 9.48360 0.003785 -0.051953 0.037291
4.16559 11.44892 10.30474 0.010725 -0.003488 -0.029221
6.95086 11.66866 8.05987 -0.026180 0.004044 -0.047756
6.76676 13.77306 9.34269 -0.012886 0.034728 -0.047070
7.91022 13.07975 10.63757 0.000042 0.015696 -0.067041
4.75700 6.45055 11.98473 0.017205 -0.025506 0.015586
4.19009 8.11692 12.33627 0.005923 -0.001608 -0.004012
3.82310 7.35397 10.75802 -0.036246 -0.018825 -0.010518
24.64447 9.99072 9.69113 -0.001003 0.000467 0.000756
8.80519 10.12427 8.64205 -0.022916 -0.004323 -0.040600
9.08911 10.97583 10.17530 0.013230 0.041940 0.050609
3.09393 11.19347 10.31146 -0.004684 0.029524 0.010124
4.32235 12.36156 10.90127 -0.003620 -0.021756 -0.022526
4.47603 11.64967 9.26536 -0.030718 0.005152 0.034244
5.82573 7.92373 11.04270 0.056217 -0.015214 -0.036205
7.54418 9.64843 10.20748 0.006094 -0.014861 0.033338
4.90845 10.38400 10.89137 0.028065 0.013800 -0.024018
-----------------------------------------------------------------------------------
total drift: 0.015469 -0.004185 -0.025537
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1424722339 eV
energy without entropy= -112.1482701393 energy(sigma->0) = -112.14440487
d Force = 0.1575343E-02[ 0.113E-02, 0.202E-02] d Energy = 0.1525480E-02 0.499E-04
d Force = 0.1403285E+01[ 0.141E+01, 0.140E+01] d Ewald = 0.1403286E+01-0.135E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001525 1 .order -0.001575 -0.002016 -0.001135
(g-gl).g = 0.612E-02 g.g = 0.614E-02 gl.gl = 0.111E-01
g(Force) = 0.614E-02 g(Stress)= 0.000E+00 ortho = 0.863E-04
gamma = 0.55348
trial = 0.32572
opt step = 0.74490 (harmonic = 0.74490) maximal distance =0.01451336
next E = -112.143252 (d E = -0.00231)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 147( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.3260735E-02 (-0.4470412E-01)
number of electron 53.9999982 magnetization 1.9999999
augmentation part 2.4527159 magnetization 0.0438465
free energy = -0.112139219884E+03 energy without entropy= -0.112145017789E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 147( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2538356E-02 (-0.8534697E-03)
number of electron 53.9999982 magnetization 1.9999999
augmentation part 2.4528876 magnetization 0.0438924
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0658
1.0658
free energy = -0.112141758239E+03 energy without entropy= -0.112147556144E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 147( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.8123980E-03 (-0.2681241E-04)
number of electron 53.9999982 magnetization 1.9999999
augmentation part 2.4528808 magnetization 0.0438746
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3840
0.8648 1.9032
free energy = -0.112142570637E+03 energy without entropy= -0.112148368542E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 147( 4) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.2618151E-03 (-0.1201069E-04)
number of electron 53.9999982 magnetization 1.9999999
augmentation part 2.4529879 magnetization 0.0438728
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2922
2.2432 0.9835 0.6499
free energy = -0.112142308822E+03 energy without entropy= -0.112148106727E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 147( 5) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.9246886E-03 (-0.1841326E-05)
number of electron 53.9999982 magnetization 1.9999999
augmentation part 2.4529924 magnetization 0.0438579
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2793
2.3292 1.0854 1.0854 0.6171
free energy = -0.112143233511E+03 energy without entropy= -0.112149031416E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 147( 6) ---------------------------------------
eigenvalue-minimisations : 172
total energy-change (2. order) : 0.5155546E-04 (-0.4591700E-06)
number of electron 53.9999982 magnetization 1.9999999
augmentation part 2.4529578 magnetization 0.0438560
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2756
2.4505 1.2842 1.2842 0.7358 0.6233
free energy = -0.112143181955E+03 energy without entropy= -0.112148979861E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 147( 7) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1029598E-03 (-0.1009315E-06)
number of electron 53.9999982 magnetization 1.9999999
augmentation part 2.4529632 magnetization 0.0438558
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2758
2.4877 1.4125 1.4125 0.9533 0.7778 0.6112
free energy = -0.112143284915E+03 energy without entropy= -0.112149082820E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 147( 8) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) : 0.1197760E-04 (-0.5754649E-07)
number of electron 53.9999982 magnetization 1.9999999
augmentation part 2.4529659 magnetization 0.0438547
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2680
2.5662 1.7510 1.2577 1.0015 1.0015 0.6130 0.6851
free energy = -0.112143272937E+03 energy without entropy= -0.112149070843E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 147( 9) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.3680284E-04 (-0.1932096E-07)
number of electron 53.9999982 magnetization 1.9999999
augmentation part 2.4529637 magnetization 0.0438543
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2298
2.5811 1.7966 1.0151 1.0151 1.1725 0.9662 0.6129 0.6792
free energy = -0.112143309740E+03 energy without entropy= -0.112149107646E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 147( 10) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1971764E-05 (-0.9351781E-08)
number of electron 53.9999982 magnetization 1.9999999
augmentation part 2.4529637 magnetization 0.0438543
free energy = -0.112143311712E+03 energy without entropy= -0.112149109617E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9792 2 -59.0271 3 -58.8730 4 -59.4755 5 -59.9682
6 -59.6558 7 -42.2552 8 -42.2973 9 -42.1993 10 -41.7688
11 -41.6688 12 -41.7931 13 -17.9670 14 -41.9835 15 -41.9937
16 -41.8759 17 -41.8895 18 -41.9580 19 -80.3455 20 -80.5361
21 -80.4879
E-fermi : -4.2283 XC(G=0): -0.2662 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5696 1.00000
2 -25.0365 1.00000
3 -24.8467 1.00000
4 -19.5807 1.00000
5 -17.1726 1.00000
6 -16.7801 1.00000
7 -16.5138 1.00000
8 -14.2806 1.00000
9 -12.9361 1.00000
10 -12.1085 1.00000
11 -11.9032 1.00000
12 -11.4997 1.00000
13 -11.0331 1.00000
14 -10.9279 1.00000
15 -10.8233 1.00000
16 -10.4955 1.00000
17 -10.3097 1.00000
18 -9.9345 1.00000
19 -9.3064 1.00000
20 -8.2773 1.00000
21 -7.6184 1.00000
22 -7.5344 1.00000
23 -7.4047 1.00000
24 -7.2597 1.00000
25 -6.8389 1.00000
26 -6.7178 1.00000
27 -6.4713 1.00000
28 -4.3967 1.00000
29 -1.5333 -0.00000
30 -0.5316 -0.00000
31 -0.2730 -0.00000
32 -0.1483 -0.00000
33 -0.0690 -0.00000
34 0.0336 -0.00000
35 0.1676 -0.00000
36 0.2211 -0.00000
37 0.2480 -0.00000
38 0.2946 -0.00000
39 0.3277 -0.00000
40 0.3512 -0.00000
41 0.3756 -0.00000
42 0.4002 -0.00000
43 0.4183 -0.00000
44 0.4771 -0.00000
45 0.5018 -0.00000
46 0.5235 -0.00000
47 0.5465 -0.00000
48 0.5734 -0.00000
49 0.6178 -0.00000
50 0.6478 -0.00000
51 0.6770 -0.00000
52 0.6846 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4525 1.00000
2 -24.9142 1.00000
3 -24.7427 1.00000
4 -19.5678 1.00000
5 -17.1375 1.00000
6 -16.7517 1.00000
7 -16.4877 1.00000
8 -14.2398 1.00000
9 -12.8527 1.00000
10 -12.0651 1.00000
11 -11.8624 1.00000
12 -11.4351 1.00000
13 -10.9666 1.00000
14 -10.8781 1.00000
15 -10.7948 1.00000
16 -10.4656 1.00000
17 -10.2898 1.00000
18 -9.9128 1.00000
19 -9.2382 1.00000
20 -7.9980 1.00000
21 -7.5334 1.00000
22 -7.2600 1.00000
23 -7.1795 1.00000
24 -6.8034 1.00000
25 -6.6113 1.00000
26 -6.4081 1.00000
27 -2.7639 -0.00000
28 -1.4417 -0.00000
29 -0.4700 -0.00000
30 -0.2082 -0.00000
31 -0.1026 -0.00000
32 0.0262 -0.00000
33 0.1077 -0.00000
34 0.2045 -0.00000
35 0.2802 -0.00000
36 0.3065 -0.00000
37 0.3866 -0.00000
38 0.3998 -0.00000
39 0.4371 -0.00000
40 0.4791 -0.00000
41 0.4891 -0.00000
42 0.5162 -0.00000
43 0.5236 -0.00000
44 0.5551 -0.00000
45 0.5706 -0.00000
46 0.6211 -0.00000
47 0.6524 -0.00000
48 0.6778 -0.00000
49 0.7142 -0.00000
50 0.7289 -0.00000
51 0.7411 -0.00000
52 0.7846 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.680 27.465 -0.000 -0.003 0.002 -0.000 -0.005 0.005
27.465 38.334 -0.000 -0.004 0.004 -0.000 -0.006 0.007
-0.000 -0.000 4.364 0.000 -0.000 8.142 0.000 -0.000
-0.003 -0.004 0.000 4.368 0.002 0.000 8.149 0.003
0.002 0.004 -0.000 0.002 4.364 -0.000 0.003 8.142
-0.000 -0.000 8.142 0.000 -0.000 15.199 0.000 -0.000
-0.005 -0.006 0.000 8.149 0.003 0.000 15.213 0.006
0.005 0.007 -0.000 0.003 8.142 -0.000 0.006 15.199
pseudopotential strength for first ion, spin component: 2
19.611 27.369 0.002 0.020 0.010 0.004 0.038 0.018
27.369 38.201 0.003 0.028 0.013 0.006 0.053 0.025
0.002 0.003 4.340 -0.001 -0.001 8.096 -0.003 -0.002
0.020 0.028 -0.001 4.329 -0.003 -0.003 8.077 -0.006
0.010 0.013 -0.001 -0.003 4.340 -0.002 -0.006 8.098
0.004 0.006 8.096 -0.003 -0.002 15.115 -0.005 -0.004
0.038 0.053 -0.003 8.077 -0.006 -0.005 15.081 -0.011
0.018 0.025 -0.002 -0.006 8.098 -0.004 -0.011 15.117
total augmentation occupancy for first ion, spin component: 1
10.136 -5.291 0.047 2.889 0.897 -0.004 -1.041 -0.318
-5.291 3.086 -0.030 -1.941 -0.627 -0.002 0.616 0.194
0.047 -0.030 5.103 -0.490 -0.282 -1.640 0.187 0.125
2.889 -1.941 -0.490 3.150 -0.783 0.187 -0.836 0.312
0.897 -0.627 -0.282 -0.783 5.505 0.125 0.313 -1.798
-0.004 -0.002 -1.640 0.187 0.125 0.551 -0.069 -0.049
-1.041 0.616 0.187 -0.836 0.313 -0.069 0.260 -0.114
-0.318 0.194 0.125 0.312 -1.798 -0.049 -0.114 0.613
total augmentation occupancy for first ion, spin component: 2
0.596 -0.403 0.011 0.038 0.009 -0.000 0.022 0.007
-0.403 0.372 -0.035 -0.302 -0.093 0.003 0.015 0.005
0.011 -0.035 0.112 0.045 0.016 -0.044 -0.000 0.000
0.038 -0.302 0.045 0.618 0.158 0.001 -0.062 -0.006
0.009 -0.093 0.016 0.158 0.164 0.001 -0.004 -0.052
-0.000 0.003 -0.044 0.001 0.001 0.017 -0.001 -0.001
0.022 0.015 -0.000 -0.062 -0.004 -0.001 0.009 -0.003
0.007 0.005 0.000 -0.006 -0.052 -0.001 -0.003 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1041.39919 2625.88958 690.65672 212.27122 -673.99152 -527.78652
Hartree 1629.37602 3093.33420 1546.18378 221.07077 -542.98822 -445.24791
E(xc) -214.80332 -214.28195 -215.12758 -0.25390 -0.20172 0.10111
Local -3232.32281 -6278.21277 -2814.88135 -434.41649 1205.13083 970.50396
n-local -87.97958 -89.57494 -94.59852 1.38654 -4.44897 -3.25017
augment 13.80466 14.29944 15.37047 -0.30561 1.32346 0.67413
Kinetic 846.50451 844.73159 868.03208 0.21936 14.83033 5.16902
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0771866 -2.8707062 -3.4202559 -0.0280955 -0.3458184 0.1636299
in kB -0.4108499 -0.3832817 -0.4566547 -0.0037512 -0.0461719 0.0218470
external PRESSURE = -0.4169288 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.368E+02 0.605E+02 0.132E+03 -.382E+02 -.608E+02 -.133E+03 0.138E+01 0.376E+00 0.649E+00 0.314E-03 -.532E-03 0.432E-03
-.360E+02 -.695E+02 0.145E+03 0.360E+02 0.694E+02 -.145E+03 -.691E-01 0.161E+00 0.480E+00 -.519E-05 -.246E-03 0.325E-03
-.321E+02 -.205E+03 -.283E+02 0.321E+02 0.205E+03 0.287E+02 0.167E+00 -.538E+00 -.391E+00 0.153E-03 -.227E-03 0.792E-04
0.150E+03 0.142E+03 -.872E+02 -.155E+03 -.144E+03 0.901E+02 0.571E+01 0.228E+01 -.287E+01 0.408E-03 -.207E-03 0.299E-03
-.199E+03 -.198E+02 0.727E+02 0.204E+03 0.238E+02 -.756E+02 -.443E+01 -.396E+01 0.288E+01 -.275E-03 -.335E-03 0.473E-03
0.168E+03 -.147E+03 0.412E+02 -.171E+03 0.152E+03 -.438E+02 0.367E+01 -.522E+01 0.255E+01 0.519E-03 -.576E-03 0.132E-03
0.222E+02 -.810E+01 0.802E+02 -.250E+02 0.747E+01 -.851E+02 0.281E+01 0.642E+00 0.488E+01 0.276E-04 -.371E-04 0.713E-04
0.255E+02 -.718E+02 0.196E+02 -.289E+02 0.763E+02 -.215E+02 0.327E+01 -.441E+01 0.183E+01 0.959E-04 -.116E-04 -.213E-04
-.375E+02 -.404E+02 -.558E+02 0.402E+02 0.411E+02 0.607E+02 -.272E+01 -.686E+00 -.491E+01 0.399E-04 -.676E-04 0.811E-05
0.634E+01 0.762E+02 -.361E+02 -.541E+01 -.813E+02 0.383E+02 -.915E+00 0.513E+01 -.224E+01 0.827E-04 0.630E-04 0.259E-04
0.446E+02 -.118E+02 -.650E+02 -.466E+02 0.152E+02 0.689E+02 0.199E+01 -.343E+01 -.397E+01 0.144E-03 -.133E-03 0.267E-05
0.664E+02 0.317E+02 0.361E+02 -.702E+02 -.322E+02 -.400E+02 0.385E+01 0.504E+00 0.396E+01 0.135E-03 -.608E-04 0.123E-03
0.428E+01 0.547E-02 0.279E+00 -.428E+01 -.568E-02 -.279E+00 0.992E-03 0.489E-03 -.144E-03 -.143E-04 -.823E-05 0.409E-05
-.595E+02 0.300E+02 0.636E+02 0.621E+02 -.326E+02 -.678E+02 -.261E+01 0.258E+01 0.424E+01 -.105E-03 -.556E-04 0.126E-03
-.812E+02 -.213E+02 -.371E+02 0.852E+02 0.230E+02 0.407E+02 -.404E+01 -.174E+01 -.355E+01 -.117E-03 -.800E-04 0.100E-03
0.867E+02 -.463E+01 0.422E+01 -.921E+02 0.339E+01 -.417E+01 0.545E+01 0.128E+01 -.496E-01 0.506E-04 -.140E-03 0.381E-04
0.182E+02 -.731E+02 -.356E+02 -.174E+02 0.777E+02 0.386E+02 -.813E+00 -.466E+01 -.303E+01 0.110E-03 -.106E-03 0.303E-04
0.177E+02 -.318E+02 0.682E+02 -.162E+02 0.328E+02 -.734E+02 -.153E+01 -.107E+01 0.525E+01 0.119E-03 -.104E-03 0.355E-05
-.110E+03 0.214E+03 -.438E+02 0.142E+03 -.230E+03 0.483E+02 -.320E+02 0.151E+02 -.443E+01 0.503E-03 -.533E-03 0.861E-03
-.173E+03 0.147E+03 -.696E+02 0.185E+03 -.167E+03 0.906E+02 -.122E+02 0.199E+02 -.210E+02 0.893E-05 -.734E-03 0.889E-03
0.116E+03 -.286E+02 -.154E+03 -.115E+03 0.194E+02 0.184E+03 -.604E+00 0.919E+01 -.307E+02 0.100E-02 -.110E-02 0.496E-03
-----------------------------------------------------------------------------------------------
0.336E+02 -.314E+02 0.504E+02 0.000E+00 -.107E-12 0.284E-13 -.336E+02 0.314E+02 -.504E+02 0.320E-02 -.523E-02 0.450E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.92665 9.30468 10.14289 -0.092424 0.070591 -0.020987
7.49619 11.80202 9.00004 -0.077755 0.041630 0.133690
7.39005 12.94787 9.68367 0.159957 -0.176361 0.024306
4.57948 7.44281 11.55489 -0.024157 -0.010492 0.028016
8.30311 10.63161 9.48566 0.099474 0.015906 0.018302
4.16383 11.44725 10.30531 -0.023979 0.032249 -0.033044
6.95244 11.67020 8.05856 -0.016078 0.006240 -0.023439
6.77453 13.77559 9.33970 -0.063568 0.110700 -0.070833
7.91838 13.08204 10.63395 -0.015285 0.025115 -0.061832
4.75826 6.44802 11.98679 0.021619 0.008629 -0.003778
4.18931 8.11498 12.33761 0.030571 -0.022211 -0.037286
3.81951 7.34918 10.76020 0.000725 -0.012418 0.009911
24.64438 9.99085 9.69132 -0.001023 0.000372 0.000731
8.80721 10.12700 8.64279 -0.034576 0.001210 0.001179
9.08460 10.98001 10.18069 -0.013735 0.004061 0.013399
3.09103 11.19387 10.31501 0.013929 0.032512 0.006347
4.32299 12.36038 10.90080 -0.005448 -0.024109 -0.021959
4.47181 11.64879 9.26534 -0.030344 -0.001935 0.030939
5.82443 7.92275 11.03950 0.036649 -0.033106 -0.020315
7.54253 9.64841 10.20588 -0.023555 -0.043691 0.049882
4.90581 10.38266 10.89040 0.059003 -0.024891 -0.023229
-----------------------------------------------------------------------------------
total drift: 0.015730 -0.002092 -0.024856
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1433117120 eV
energy without entropy= -112.1491096173 energy(sigma->0) = -112.14524435
d Force = 0.7293704E-03[-0.139E-05, 0.146E-02] d Energy = 0.8394781E-03-0.110E-03
d Force = 0.1816107E+01[ 0.182E+01, 0.181E+01] d Ewald = 0.1816110E+01-0.292E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 148( 1) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) : 0.1499669E-02 (-0.2393058E-01)
number of electron 53.9999982 magnetization 1.9999999
augmentation part 2.4525848 magnetization 0.0438370
free energy = -0.112141810071E+03 energy without entropy= -0.112147607977E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 148( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1757582E-02 (-0.4368723E-03)
number of electron 53.9999982 magnetization 1.9999999
augmentation part 2.4524596 magnetization 0.0438830
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0677
1.0677
free energy = -0.112143567653E+03 energy without entropy= -0.112149365558E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 148( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.5787345E-03 (-0.1631116E-04)
number of electron 53.9999982 magnetization 1.9999999
augmentation part 2.4526579 magnetization 0.0438448
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4073
0.8286 1.9861
free energy = -0.112144146387E+03 energy without entropy= -0.112149944293E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 148( 4) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1215569E-03 (-0.7848566E-05)
number of electron 53.9999982 magnetization 1.9999999
augmentation part 2.4526899 magnetization 0.0438460
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2788
2.2523 0.9286 0.6556
free energy = -0.112144024830E+03 energy without entropy= -0.112149822736E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 148( 5) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.6338868E-03 (-0.1095507E-05)
number of electron 53.9999982 magnetization 1.9999999
augmentation part 2.4526576 magnetization 0.0438385
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2686
2.3154 1.0714 1.0714 0.6162
free energy = -0.112144658717E+03 energy without entropy= -0.112150456623E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 148( 6) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) : 0.5780709E-04 (-0.5843440E-06)
number of electron 53.9999982 magnetization 1.9999999
augmentation part 2.4526286 magnetization 0.0438386
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2385
2.4338 1.2117 1.2117 0.7160 0.6194
free energy = -0.112144600910E+03 energy without entropy= -0.112150398815E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 148( 7) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.7905504E-04 (-0.1123824E-06)
number of electron 53.9999982 magnetization 1.9999999
augmentation part 2.4526325 magnetization 0.0438388
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2415
2.4286 1.3185 1.3185 0.9233 0.8514 0.6086
free energy = -0.112144679965E+03 energy without entropy= -0.112150477871E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 148( 8) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) : 0.1592715E-04 (-0.6984835E-07)
number of electron 53.9999982 magnetization 1.9999999
augmentation part 2.4526357 magnetization 0.0438370
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2373
2.5155 1.4207 1.4207 0.9991 0.9991 0.6123 0.6937
free energy = -0.112144664038E+03 energy without entropy= -0.112150461943E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 148( 9) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3882900E-04 (-0.1948154E-07)
number of electron 53.9999982 magnetization 1.9999999
augmentation part 2.4526374 magnetization 0.0438373
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1976
2.5650 1.5448 1.4205 0.9316 0.9316 0.8898 0.6113 0.6859
free energy = -0.112144702867E+03 energy without entropy= -0.112150500772E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 148( 10) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2367585E-05 (-0.4786688E-08)
number of electron 53.9999982 magnetization 1.9999999
augmentation part 2.4526374 magnetization 0.0438373
free energy = -0.112144705235E+03 energy without entropy= -0.112150503140E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9796 2 -59.0253 3 -58.8703 4 -59.4780 5 -59.9674
6 -59.6579 7 -42.2388 8 -42.2761 9 -42.2128 10 -41.7647
11 -41.6683 12 -41.7861 13 -18.0193 14 -41.9789 15 -41.9887
16 -41.8784 17 -41.8928 18 -41.9674 19 -80.3425 20 -80.5345
21 -80.4945
E-fermi : -4.2308 XC(G=0): -0.2659 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5692 1.00000
2 -25.0385 1.00000
3 -24.8412 1.00000
4 -19.5839 1.00000
5 -17.1722 1.00000
6 -16.7829 1.00000
7 -16.5102 1.00000
8 -14.2724 1.00000
9 -12.9371 1.00000
10 -12.1096 1.00000
11 -11.9011 1.00000
12 -11.4977 1.00000
13 -11.0290 1.00000
14 -10.9281 1.00000
15 -10.8250 1.00000
16 -10.4910 1.00000
17 -10.3060 1.00000
18 -9.9333 1.00000
19 -9.3054 1.00000
20 -8.2752 1.00000
21 -7.6147 1.00000
22 -7.5345 1.00000
23 -7.4081 1.00000
24 -7.2595 1.00000
25 -6.8446 1.00000
26 -6.7181 1.00000
27 -6.4729 1.00000
28 -4.3991 1.00000
29 -1.5224 -0.00000
30 -0.5357 -0.00000
31 -0.2768 -0.00000
32 -0.1530 -0.00000
33 -0.0736 -0.00000
34 0.0369 -0.00000
35 0.1667 -0.00000
36 0.2197 -0.00000
37 0.2532 -0.00000
38 0.2921 -0.00000
39 0.3332 -0.00000
40 0.3554 -0.00000
41 0.3755 -0.00000
42 0.4028 -0.00000
43 0.4085 -0.00000
44 0.4710 -0.00000
45 0.5056 -0.00000
46 0.5207 -0.00000
47 0.5478 -0.00000
48 0.5801 -0.00000
49 0.6157 -0.00000
50 0.6560 -0.00000
51 0.6718 -0.00000
52 0.6827 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4519 1.00000
2 -24.9160 1.00000
3 -24.7375 1.00000
4 -19.5710 1.00000
5 -17.1370 1.00000
6 -16.7546 1.00000
7 -16.4841 1.00000
8 -14.2313 1.00000
9 -12.8539 1.00000
10 -12.0653 1.00000
11 -11.8612 1.00000
12 -11.4333 1.00000
13 -10.9620 1.00000
14 -10.8787 1.00000
15 -10.7965 1.00000
16 -10.4612 1.00000
17 -10.2861 1.00000
18 -9.9117 1.00000
19 -9.2366 1.00000
20 -7.9949 1.00000
21 -7.5314 1.00000
22 -7.2631 1.00000
23 -7.1796 1.00000
24 -6.8092 1.00000
25 -6.6116 1.00000
26 -6.4094 1.00000
27 -2.7655 -0.00000
28 -1.4316 -0.00000
29 -0.4758 -0.00000
30 -0.2141 -0.00000
31 -0.1065 -0.00000
32 0.0206 -0.00000
33 0.1083 -0.00000
34 0.2039 -0.00000
35 0.2896 -0.00000
36 0.3079 -0.00000
37 0.3829 -0.00000
38 0.3994 -0.00000
39 0.4413 -0.00000
40 0.4755 -0.00000
41 0.4890 -0.00000
42 0.5166 -0.00000
43 0.5239 -0.00000
44 0.5598 -0.00000
45 0.5703 -0.00000
46 0.6281 -0.00000
47 0.6498 -0.00000
48 0.6805 -0.00000
49 0.7213 -0.00000
50 0.7339 -0.00000
51 0.7395 -0.00000
52 0.7843 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.680 27.465 -0.000 -0.003 0.002 -0.000 -0.005 0.005
27.465 38.334 -0.000 -0.004 0.003 -0.000 -0.007 0.007
-0.000 -0.000 4.364 0.000 -0.000 8.142 0.000 -0.000
-0.003 -0.004 0.000 4.368 0.002 0.000 8.149 0.003
0.002 0.003 -0.000 0.002 4.364 -0.000 0.003 8.142
-0.000 -0.000 8.142 0.000 -0.000 15.199 0.000 -0.000
-0.005 -0.007 0.000 8.149 0.003 0.000 15.213 0.006
0.005 0.007 -0.000 0.003 8.142 -0.000 0.006 15.199
pseudopotential strength for first ion, spin component: 2
19.611 27.369 0.002 0.020 0.010 0.005 0.038 0.018
27.369 38.201 0.003 0.028 0.013 0.006 0.052 0.025
0.002 0.003 4.340 -0.001 -0.001 8.096 -0.003 -0.002
0.020 0.028 -0.001 4.329 -0.003 -0.003 8.077 -0.006
0.010 0.013 -0.001 -0.003 4.340 -0.002 -0.006 8.097
0.005 0.006 8.096 -0.003 -0.002 15.115 -0.005 -0.004
0.038 0.052 -0.003 8.077 -0.006 -0.005 15.081 -0.011
0.018 0.025 -0.002 -0.006 8.097 -0.004 -0.011 15.117
total augmentation occupancy for first ion, spin component: 1
10.135 -5.291 0.057 2.893 0.885 -0.008 -1.043 -0.314
-5.291 3.086 -0.036 -1.944 -0.620 0.001 0.617 0.191
0.057 -0.036 5.104 -0.481 -0.292 -1.640 0.183 0.129
2.893 -1.944 -0.481 3.151 -0.784 0.183 -0.836 0.312
0.885 -0.620 -0.292 -0.784 5.504 0.128 0.314 -1.797
-0.008 0.001 -1.640 0.183 0.128 0.551 -0.067 -0.050
-1.043 0.617 0.183 -0.836 0.314 -0.067 0.260 -0.114
-0.314 0.191 0.129 0.312 -1.797 -0.050 -0.114 0.612
total augmentation occupancy for first ion, spin component: 2
0.596 -0.403 0.011 0.038 0.009 -0.000 0.022 0.007
-0.403 0.372 -0.035 -0.303 -0.092 0.003 0.015 0.005
0.011 -0.035 0.112 0.045 0.015 -0.044 -0.000 0.000
0.038 -0.303 0.045 0.619 0.158 0.001 -0.062 -0.006
0.009 -0.092 0.015 0.158 0.164 0.001 -0.004 -0.052
-0.000 0.003 -0.044 0.001 0.001 0.017 -0.001 -0.001
0.022 0.015 -0.000 -0.062 -0.004 -0.001 0.009 -0.003
0.007 0.005 0.000 -0.006 -0.052 -0.001 -0.003 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1040.34998 2626.86860 689.49735 213.41881 -673.21606 -527.22205
Hartree 1628.86685 3093.75269 1545.08659 221.92105 -542.65782 -444.79072
E(xc) -214.79579 -214.26939 -215.11832 -0.25077 -0.20231 0.10231
Local -3230.86659 -6279.53996 -2812.62101 -436.35124 1204.12183 969.44680
n-local -87.95514 -89.55092 -94.57782 1.35688 -4.43195 -3.24929
augment 13.80352 14.29731 15.36963 -0.30428 1.32126 0.67495
Kinetic 846.48118 844.64900 867.97183 0.15523 14.81716 5.16225
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1718471 -2.8485150 -3.4476003 -0.0543209 -0.2478823 0.1242530
in kB -0.4234885 -0.3803188 -0.4603056 -0.0072526 -0.0330960 0.0165896
external PRESSURE = -0.4213710 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.368E+02 0.605E+02 0.132E+03 -.383E+02 -.608E+02 -.133E+03 0.143E+01 0.323E+00 0.632E+00 -.259E-03 0.388E-03 0.184E-03
-.356E+02 -.692E+02 0.145E+03 0.356E+02 0.690E+02 -.145E+03 -.729E-01 0.138E+00 0.434E+00 -.545E-04 0.171E-03 0.101E-04
-.322E+02 -.205E+03 -.283E+02 0.321E+02 0.206E+03 0.287E+02 0.128E+00 -.494E+00 -.412E+00 0.949E-04 0.179E-03 0.575E-05
0.149E+03 0.142E+03 -.873E+02 -.155E+03 -.144E+03 0.902E+02 0.568E+01 0.227E+01 -.288E+01 -.360E-03 0.132E-03 0.346E-03
-.199E+03 -.197E+02 0.725E+02 0.204E+03 0.236E+02 -.754E+02 -.445E+01 -.394E+01 0.287E+01 -.122E-03 0.330E-03 0.849E-04
0.168E+03 -.147E+03 0.411E+02 -.171E+03 0.152E+03 -.437E+02 0.367E+01 -.522E+01 0.256E+01 -.958E-04 -.102E-03 0.219E-03
0.221E+02 -.812E+01 0.801E+02 -.249E+02 0.749E+01 -.849E+02 0.279E+01 0.639E+00 0.486E+01 -.105E-04 0.523E-04 -.360E-06
0.254E+02 -.717E+02 0.197E+02 -.287E+02 0.761E+02 -.215E+02 0.325E+01 -.438E+01 0.183E+01 0.324E-04 0.300E-04 -.183E-04
-.376E+02 -.404E+02 -.558E+02 0.404E+02 0.412E+02 0.607E+02 -.274E+01 -.696E+00 -.493E+01 0.380E-04 0.349E-04 0.201E-04
0.625E+01 0.761E+02 -.362E+02 -.531E+01 -.812E+02 0.384E+02 -.918E+00 0.512E+01 -.224E+01 -.618E-04 0.359E-04 0.727E-04
0.445E+02 -.118E+02 -.649E+02 -.465E+02 0.152E+02 0.689E+02 0.199E+01 -.342E+01 -.397E+01 -.451E-04 0.322E-04 0.460E-04
0.664E+02 0.317E+02 0.359E+02 -.702E+02 -.322E+02 -.398E+02 0.386E+01 0.511E+00 0.394E+01 -.626E-04 0.403E-04 0.759E-04
0.428E+01 0.522E-02 0.278E+00 -.428E+01 -.544E-02 -.279E+00 0.993E-03 0.488E-03 -.144E-03 0.599E-05 0.105E-05 0.358E-05
-.595E+02 0.299E+02 0.635E+02 0.621E+02 -.325E+02 -.677E+02 -.261E+01 0.256E+01 0.424E+01 -.434E-04 0.910E-04 0.134E-04
-.810E+02 -.214E+02 -.373E+02 0.850E+02 0.231E+02 0.409E+02 -.401E+01 -.176E+01 -.356E+01 -.437E-04 0.813E-04 0.347E-04
0.867E+02 -.471E+01 0.406E+01 -.921E+02 0.347E+01 -.399E+01 0.545E+01 0.127E+01 -.631E-01 -.408E-04 -.495E-05 0.419E-04
0.181E+02 -.731E+02 -.356E+02 -.173E+02 0.777E+02 0.386E+02 -.823E+00 -.466E+01 -.303E+01 -.280E-04 -.358E-04 0.360E-04
0.178E+02 -.318E+02 0.682E+02 -.163E+02 0.329E+02 -.735E+02 -.152E+01 -.107E+01 0.526E+01 -.288E-04 0.517E-05 0.214E-04
-.110E+03 0.215E+03 -.433E+02 0.142E+03 -.230E+03 0.477E+02 -.320E+02 0.151E+02 -.435E+01 -.432E-03 0.429E-03 0.426E-03
-.172E+03 0.147E+03 -.694E+02 0.184E+03 -.167E+03 0.904E+02 -.121E+02 0.200E+02 -.210E+02 -.251E-03 0.548E-03 0.249E-03
0.116E+03 -.286E+02 -.154E+03 -.116E+03 0.194E+02 0.184E+03 -.595E+00 0.918E+01 -.307E+02 -.192E-03 0.147E-03 0.346E-03
-----------------------------------------------------------------------------------------------
0.336E+02 -.315E+02 0.504E+02 0.000E+00 0.249E-13 0.853E-13 -.336E+02 0.315E+02 -.505E+02 -.196E-02 0.259E-02 0.222E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.92445 9.30499 10.14115 -0.058141 0.035595 -0.021503
7.49669 11.80328 9.00123 -0.084646 -0.058091 0.039679
7.39438 12.94866 9.68298 0.082564 -0.049195 -0.005632
4.57941 7.44110 11.55523 -0.029613 -0.019500 0.014797
8.30269 10.63137 9.48732 0.093640 0.049740 0.008733
4.16231 11.44643 10.30534 -0.033045 0.032390 -0.011069
6.95337 11.67136 8.05737 0.005280 0.014453 0.031275
6.77930 13.77863 9.33679 -0.021334 0.060166 -0.043812
7.92398 13.08394 10.63070 0.003104 0.029041 -0.017873
4.75939 6.44634 11.98820 0.023130 0.026431 -0.013280
4.18910 8.11336 12.33813 0.039505 -0.022583 -0.043109
3.81698 7.34566 10.76185 0.025310 -0.008388 0.024706
24.64430 9.99095 9.69146 -0.001052 0.000410 0.000697
8.80825 10.12893 8.64332 -0.034953 0.002674 0.023877
9.08126 10.98301 10.18465 -0.011501 -0.018259 0.002597
3.08913 11.19453 10.31758 0.017555 0.029106 0.004101
4.32338 12.35928 10.90023 -0.004120 -0.016512 -0.015368
4.46849 11.64814 9.26567 -0.024203 -0.002932 0.008277
5.82393 7.92168 11.03701 0.004538 -0.034053 -0.014726
7.54109 9.64791 10.20531 -0.031379 -0.044495 0.043356
4.90461 10.38143 10.88946 0.039363 -0.005998 -0.015725
-----------------------------------------------------------------------------------
total drift: 0.016280 -0.002934 -0.024121
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1447052346 eV
energy without entropy= -112.1505031399 energy(sigma->0) = -112.14663787
d Force = 0.1366707E-02[ 0.928E-03, 0.181E-02] d Energy = 0.1393523E-02-0.268E-04
d Force = 0.1229604E+01[ 0.123E+01, 0.123E+01] d Ewald = 0.1229603E+01 0.650E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001394 1 .order -0.001367 -0.001806 -0.000928
(g-gl).g = 0.778E-02 g.g = 0.774E-02 gl.gl = 0.614E-02
g(Force) = 0.774E-02 g(Stress)= 0.000E+00 ortho =-0.330E-05
gamma = 1.26664
trial = 0.23355
opt step = 0.48044 (harmonic = 0.48044) maximal distance =0.01150231
next E = -112.145169 (d E = -0.00186)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 149( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.2571944E-02 (-0.2673087E-01)
number of electron 53.9999981 magnetization 1.9999999
augmentation part 2.4522227 magnetization 0.0438203
free energy = -0.112142130923E+03 energy without entropy= -0.112147928829E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 149( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1879629E-02 (-0.4892322E-03)
number of electron 53.9999981 magnetization 1.9999999
augmentation part 2.4520862 magnetization 0.0438640
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0681
1.0681
free energy = -0.112144010553E+03 energy without entropy= -0.112149808458E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 149( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.6073438E-03 (-0.1728285E-04)
number of electron 53.9999981 magnetization 1.9999999
augmentation part 2.4523050 magnetization 0.0438225
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3912
0.8235 1.9589
free energy = -0.112144617896E+03 energy without entropy= -0.112150415802E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 149( 4) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) : 0.1173440E-03 (-0.8961503E-05)
number of electron 53.9999981 magnetization 1.9999999
augmentation part 2.4523381 magnetization 0.0438323
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2737
2.2455 0.9296 0.6460
free energy = -0.112144500552E+03 energy without entropy= -0.112150298458E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 149( 5) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.6820442E-03 (-0.1208965E-05)
number of electron 53.9999981 magnetization 1.9999999
augmentation part 2.4523004 magnetization 0.0438235
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2655
2.3169 1.0654 1.0654 0.6144
free energy = -0.112145182597E+03 energy without entropy= -0.112150980502E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 149( 6) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) : 0.8025719E-04 (-0.6917645E-06)
number of electron 53.9999981 magnetization 1.9999999
augmentation part 2.4522699 magnetization 0.0438224
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2316
2.4282 1.1950 1.1950 0.7157 0.6239
free energy = -0.112145102339E+03 energy without entropy= -0.112150900245E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 149( 7) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.9504064E-04 (-0.1314003E-06)
number of electron 53.9999981 magnetization 1.9999999
augmentation part 2.4522746 magnetization 0.0438232
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2468
2.4231 1.3328 1.3328 0.9714 0.8106 0.6099
free energy = -0.112145197380E+03 energy without entropy= -0.112150995285E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 149( 8) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) : 0.1996965E-04 (-0.9288762E-07)
number of electron 53.9999981 magnetization 1.9999999
augmentation part 2.4522779 magnetization 0.0438217
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2313
2.5140 1.4129 1.4129 0.9871 0.9871 0.6145 0.6907
free energy = -0.112145177410E+03 energy without entropy= -0.112150975316E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 149( 9) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.4187460E-04 (-0.2268394E-07)
number of electron 53.9999981 magnetization 1.9999999
augmentation part 2.4522791 magnetization 0.0438220
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1953
2.5603 1.5665 1.3699 0.9366 0.9366 0.8961 0.6122 0.6845
free energy = -0.112145219285E+03 energy without entropy= -0.112151017190E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 149( 10) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2600428E-05 (-0.7365172E-08)
number of electron 53.9999981 magnetization 1.9999999
augmentation part 2.4522791 magnetization 0.0438220
free energy = -0.112145221885E+03 energy without entropy= -0.112151019791E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9798 2 -59.0234 3 -58.8675 4 -59.4802 5 -59.9666
6 -59.6602 7 -42.2216 8 -42.2539 9 -42.2271 10 -41.7600
11 -41.6675 12 -41.7783 13 -17.9843 14 -41.9738 15 -41.9832
16 -41.8813 17 -41.8965 18 -41.9774 19 -80.3389 20 -80.5326
21 -80.5016
E-fermi : -4.2332 XC(G=0): -0.2659 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5688 1.00000
2 -25.0407 1.00000
3 -24.8347 1.00000
4 -19.5872 1.00000
5 -17.1718 1.00000
6 -16.7857 1.00000
7 -16.5060 1.00000
8 -14.2637 1.00000
9 -12.9381 1.00000
10 -12.1108 1.00000
11 -11.8986 1.00000
12 -11.4955 1.00000
13 -11.0246 1.00000
14 -10.9283 1.00000
15 -10.8268 1.00000
16 -10.4860 1.00000
17 -10.3017 1.00000
18 -9.9320 1.00000
19 -9.3042 1.00000
20 -8.2728 1.00000
21 -7.6107 1.00000
22 -7.5347 1.00000
23 -7.4116 1.00000
24 -7.2589 1.00000
25 -6.8505 1.00000
26 -6.7182 1.00000
27 -6.4743 1.00000
28 -4.4016 1.00000
29 -1.5110 -0.00000
30 -0.5381 -0.00000
31 -0.2792 -0.00000
32 -0.1543 -0.00000
33 -0.0749 -0.00000
34 0.0369 -0.00000
35 0.1672 -0.00000
36 0.2184 -0.00000
37 0.2546 -0.00000
38 0.2907 -0.00000
39 0.3341 -0.00000
40 0.3570 -0.00000
41 0.3751 -0.00000
42 0.4014 -0.00000
43 0.4047 -0.00000
44 0.4683 -0.00000
45 0.5052 -0.00000
46 0.5197 -0.00000
47 0.5494 -0.00000
48 0.5815 -0.00000
49 0.6143 -0.00000
50 0.6584 -0.00000
51 0.6706 -0.00000
52 0.6824 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4513 1.00000
2 -24.9180 1.00000
3 -24.7313 1.00000
4 -19.5743 1.00000
5 -17.1366 1.00000
6 -16.7575 1.00000
7 -16.4800 1.00000
8 -14.2224 1.00000
9 -12.8551 1.00000
10 -12.0656 1.00000
11 -11.8596 1.00000
12 -11.4312 1.00000
13 -10.9570 1.00000
14 -10.8794 1.00000
15 -10.7982 1.00000
16 -10.4562 1.00000
17 -10.2818 1.00000
18 -9.9104 1.00000
19 -9.2348 1.00000
20 -7.9917 1.00000
21 -7.5292 1.00000
22 -7.2662 1.00000
23 -7.1793 1.00000
24 -6.8153 1.00000
25 -6.6116 1.00000
26 -6.4106 1.00000
27 -2.7671 -0.00000
28 -1.4208 -0.00000
29 -0.4785 -0.00000
30 -0.2166 -0.00000
31 -0.1076 -0.00000
32 0.0188 -0.00000
33 0.1086 -0.00000
34 0.2044 -0.00000
35 0.2928 -0.00000
36 0.3086 -0.00000
37 0.3796 -0.00000
38 0.4008 -0.00000
39 0.4441 -0.00000
40 0.4737 -0.00000
41 0.4884 -0.00000
42 0.5159 -0.00000
43 0.5234 -0.00000
44 0.5609 -0.00000
45 0.5711 -0.00000
46 0.6316 -0.00000
47 0.6488 -0.00000
48 0.6808 -0.00000
49 0.7217 -0.00000
50 0.7362 -0.00000
51 0.7400 -0.00000
52 0.7847 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.680 27.465 -0.000 -0.003 0.002 -0.000 -0.005 0.005
27.465 38.334 -0.000 -0.004 0.003 -0.000 -0.007 0.007
-0.000 -0.000 4.364 0.000 -0.000 8.142 0.000 -0.000
-0.003 -0.004 0.000 4.368 0.002 0.000 8.149 0.003
0.002 0.003 -0.000 0.002 4.364 -0.000 0.003 8.142
-0.000 -0.000 8.142 0.000 -0.000 15.199 0.001 -0.000
-0.005 -0.007 0.000 8.149 0.003 0.001 15.213 0.006
0.005 0.007 -0.000 0.003 8.142 -0.000 0.006 15.199
pseudopotential strength for first ion, spin component: 2
19.611 27.369 0.002 0.020 0.010 0.005 0.038 0.018
27.369 38.201 0.003 0.028 0.013 0.006 0.052 0.025
0.002 0.003 4.340 -0.001 -0.001 8.096 -0.002 -0.002
0.020 0.028 -0.001 4.329 -0.003 -0.002 8.077 -0.006
0.010 0.013 -0.001 -0.003 4.340 -0.002 -0.006 8.097
0.005 0.006 8.096 -0.002 -0.002 15.115 -0.005 -0.004
0.038 0.052 -0.002 8.077 -0.006 -0.005 15.080 -0.012
0.018 0.025 -0.002 -0.006 8.097 -0.004 -0.012 15.117
total augmentation occupancy for first ion, spin component: 1
10.134 -5.290 0.068 2.898 0.873 -0.013 -1.045 -0.309
-5.290 3.086 -0.042 -1.947 -0.612 0.003 0.618 0.189
0.068 -0.042 5.104 -0.471 -0.302 -1.640 0.180 0.133
2.898 -1.947 -0.471 3.151 -0.785 0.179 -0.836 0.313
0.873 -0.612 -0.302 -0.785 5.502 0.132 0.314 -1.797
-0.013 0.003 -1.640 0.179 0.132 0.551 -0.066 -0.052
-1.045 0.618 0.180 -0.836 0.314 -0.066 0.260 -0.114
-0.309 0.189 0.133 0.313 -1.797 -0.052 -0.114 0.612
total augmentation occupancy for first ion, spin component: 2
0.596 -0.403 0.012 0.038 0.008 -0.001 0.022 0.007
-0.403 0.372 -0.035 -0.303 -0.092 0.003 0.015 0.005
0.012 -0.035 0.112 0.045 0.015 -0.044 -0.000 0.001
0.038 -0.303 0.045 0.619 0.158 0.001 -0.062 -0.006
0.008 -0.092 0.015 0.158 0.164 0.001 -0.004 -0.052
-0.001 0.003 -0.044 0.001 0.001 0.017 -0.001 -0.001
0.022 0.015 -0.000 -0.062 -0.004 -0.001 0.009 -0.003
0.007 0.005 0.001 -0.006 -0.052 -0.001 -0.003 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1039.24251 2627.89331 688.27204 214.63326 -672.39551 -526.62371
Hartree 1628.32582 3094.18534 1543.92704 222.81857 -542.30658 -444.30553
E(xc) -214.78760 -214.25592 -215.10834 -0.24744 -0.20295 0.10357
Local -3229.32541 -6280.92270 -2810.23303 -438.39644 1203.05234 968.32623
n-local -87.92627 -89.52313 -94.55005 1.32785 -4.40876 -3.24285
augment 13.80230 14.29497 15.36864 -0.30287 1.31896 0.67575
Kinetic 846.45475 844.56037 867.90679 0.08769 14.80337 5.15545
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2697563 -2.8236241 -3.4727507 -0.0793694 -0.1391267 0.0889070
in kB -0.4365608 -0.3769955 -0.4636635 -0.0105970 -0.0185755 0.0118704
external PRESSURE = -0.4257400 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.368E+02 0.605E+02 0.133E+03 -.383E+02 -.608E+02 -.133E+03 0.147E+01 0.265E+00 0.617E+00 -.323E-03 0.488E-03 0.156E-03
-.352E+02 -.688E+02 0.145E+03 0.352E+02 0.685E+02 -.145E+03 -.783E-01 0.113E+00 0.388E+00 -.569E-04 0.233E-03 -.214E-04
-.322E+02 -.206E+03 -.283E+02 0.321E+02 0.206E+03 0.287E+02 0.854E-01 -.448E+00 -.437E+00 0.989E-04 0.241E-03 0.691E-05
0.149E+03 0.142E+03 -.874E+02 -.155E+03 -.144E+03 0.903E+02 0.566E+01 0.226E+01 -.289E+01 -.444E-03 0.215E-03 0.349E-03
-.200E+03 -.195E+02 0.723E+02 0.204E+03 0.235E+02 -.751E+02 -.447E+01 -.392E+01 0.286E+01 -.120E-03 0.427E-03 0.571E-04
0.168E+03 -.147E+03 0.410E+02 -.171E+03 0.152E+03 -.435E+02 0.367E+01 -.522E+01 0.257E+01 -.237E-03 0.139E-04 0.201E-03
0.220E+02 -.813E+01 0.800E+02 -.248E+02 0.752E+01 -.848E+02 0.276E+01 0.636E+00 0.484E+01 -.181E-04 0.670E-04 -.134E-04
0.253E+02 -.716E+02 0.197E+02 -.284E+02 0.760E+02 -.216E+02 0.322E+01 -.436E+01 0.183E+01 0.250E-04 0.414E-04 -.193E-04
-.378E+02 -.405E+02 -.558E+02 0.406E+02 0.412E+02 0.607E+02 -.276E+01 -.708E+00 -.494E+01 0.431E-04 0.517E-04 0.252E-04
0.615E+01 0.760E+02 -.362E+02 -.520E+01 -.811E+02 0.384E+02 -.922E+00 0.511E+01 -.224E+01 -.859E-04 0.490E-04 0.778E-04
0.445E+02 -.118E+02 -.649E+02 -.464E+02 0.152E+02 0.689E+02 0.199E+01 -.342E+01 -.397E+01 -.716E-04 0.549E-04 0.492E-04
0.663E+02 0.317E+02 0.357E+02 -.701E+02 -.323E+02 -.396E+02 0.386E+01 0.519E+00 0.392E+01 -.883E-04 0.620E-04 0.765E-04
0.428E+01 0.495E-02 0.278E+00 -.428E+01 -.518E-02 -.279E+00 0.998E-03 0.489E-03 -.142E-03 0.132E-04 0.317E-05 0.358E-05
-.596E+02 0.298E+02 0.635E+02 0.622E+02 -.323E+02 -.677E+02 -.261E+01 0.255E+01 0.424E+01 -.389E-04 0.118E-03 0.146E-05
-.808E+02 -.215E+02 -.375E+02 0.848E+02 0.232E+02 0.411E+02 -.399E+01 -.178E+01 -.356E+01 -.393E-04 0.109E-03 0.270E-04
0.867E+02 -.479E+01 0.388E+01 -.921E+02 0.356E+01 -.380E+01 0.545E+01 0.126E+01 -.772E-01 -.736E-04 0.175E-04 0.415E-04
0.180E+02 -.731E+02 -.356E+02 -.172E+02 0.778E+02 0.386E+02 -.834E+00 -.467E+01 -.303E+01 -.569E-04 -.148E-04 0.407E-04
0.178E+02 -.318E+02 0.683E+02 -.163E+02 0.329E+02 -.736E+02 -.151E+01 -.108E+01 0.528E+01 -.562E-04 0.242E-04 0.151E-04
-.110E+03 0.215E+03 -.428E+02 0.142E+03 -.230E+03 0.471E+02 -.320E+02 0.151E+02 -.426E+01 -.592E-03 0.555E-03 0.418E-03
-.172E+03 0.147E+03 -.691E+02 0.184E+03 -.167E+03 0.901E+02 -.120E+02 0.200E+02 -.210E+02 -.290E-03 0.740E-03 0.188E-03
0.116E+03 -.286E+02 -.154E+03 -.116E+03 0.194E+02 0.184E+03 -.587E+00 0.918E+01 -.307E+02 -.334E-03 0.298E-03 0.324E-03
-----------------------------------------------------------------------------------------------
0.336E+02 -.315E+02 0.505E+02 0.853E-13 -.103E-12 0.568E-13 -.336E+02 0.315E+02 -.506E+02 -.274E-02 0.380E-02 0.200E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.92213 9.30533 10.13931 -0.028431 -0.004164 -0.019875
7.49722 11.80460 9.00249 -0.092652 -0.163850 -0.057904
7.39897 12.94950 9.68226 0.001042 0.085035 -0.039028
4.57933 7.43929 11.55560 -0.032646 -0.029719 -0.001084
8.30225 10.63112 9.48907 0.086096 0.085803 -0.000646
4.16071 11.44556 10.30538 -0.044719 0.031702 0.012132
6.95436 11.67259 8.05611 0.028053 0.023247 0.088573
6.78435 13.78183 9.33371 0.023279 0.007636 -0.015492
7.92989 13.08595 10.62727 0.023671 0.033656 0.028834
4.76058 6.44455 11.98969 0.025324 0.045411 -0.023399
4.18888 8.11165 12.33869 0.049536 -0.022754 -0.049375
3.81431 7.34194 10.76360 0.052114 -0.003793 0.040315
24.64422 9.99106 9.69161 -0.000450 0.000685 0.000635
8.80935 10.13098 8.64388 -0.034855 0.004416 0.047823
9.07773 10.98618 10.18883 -0.008769 -0.041868 -0.009007
3.08713 11.19522 10.32029 0.022152 0.025770 0.001796
4.32379 12.35811 10.89962 -0.002017 -0.008420 -0.008598
4.46499 11.64745 9.26602 -0.017276 -0.003781 -0.015802
5.82339 7.92056 11.03437 -0.029286 -0.034664 -0.008759
7.53957 9.64738 10.20472 -0.038533 -0.044815 0.036366
4.90335 10.38013 10.88847 0.018365 0.014468 -0.007503
-----------------------------------------------------------------------------------
total drift: 0.003615 -0.008738 -0.022724
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1452218853 eV
energy without entropy= -112.1510197907 energy(sigma->0) = -112.14715452
d Force = 0.5008167E-03[ 0.208E-04, 0.981E-03] d Energy = 0.5166508E-03-0.158E-04
d Force = 0.1308104E+01[ 0.131E+01, 0.130E+01] d Ewald = 0.1308103E+01 0.747E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 150( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.1385164E-02 (-0.1939606E-01)
number of electron 53.9999981 magnetization 1.9999999
augmentation part 2.4521106 magnetization 0.0438309
free energy = -0.112143834121E+03 energy without entropy= -0.112149632026E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 150( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1545862E-02 (-0.3707063E-03)
number of electron 53.9999981 magnetization 1.9999999
augmentation part 2.4513789 magnetization 0.0438894
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9930
0.9930
free energy = -0.112145379983E+03 energy without entropy= -0.112151177888E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 150( 3) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.6150359E-03 (-0.1145892E-04)
number of electron 53.9999981 magnetization 1.9999999
augmentation part 2.4517121 magnetization 0.0438456
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3639
0.8290 1.8988
free energy = -0.112145995019E+03 energy without entropy= -0.112151792924E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 150( 4) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.2153194E-03 (-0.6687018E-05)
number of electron 53.9999981 magnetization 1.9999999
augmentation part 2.4517942 magnetization 0.0438487
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2663
2.2358 0.9175 0.6456
free energy = -0.112145779700E+03 energy without entropy= -0.112151577605E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 150( 5) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.5455494E-03 (-0.1161569E-05)
number of electron 53.9999981 magnetization 1.9999999
augmentation part 2.4517382 magnetization 0.0438428
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2541
2.3128 1.0478 1.0478 0.6081
free energy = -0.112146325249E+03 energy without entropy= -0.112152123154E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 150( 6) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) : 0.3293687E-04 (-0.4760229E-06)
number of electron 53.9999981 magnetization 2.0000000
augmentation part 2.4516899 magnetization 0.0438475
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2194
2.4201 1.1533 1.1533 0.7491 0.6212
free energy = -0.112146292312E+03 energy without entropy= -0.112152090217E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 150( 7) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.5664414E-04 (-0.9378549E-07)
number of electron 53.9999981 magnetization 2.0000000
augmentation part 2.4516956 magnetization 0.0438483
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2589
2.4336 1.3662 1.3662 1.0066 0.7709 0.6097
free energy = -0.112146348956E+03 energy without entropy= -0.112152146862E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 150( 8) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) : 0.9231466E-05 (-0.5640984E-07)
number of electron 53.9999981 magnetization 2.0000000
augmentation part 2.4516956 magnetization 0.0438483
free energy = -0.112146339725E+03 energy without entropy= -0.112152137630E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9755 2 -59.0245 3 -58.8696 4 -59.4755 5 -59.9661
6 -59.6609 7 -42.2364 8 -42.2484 9 -42.2317 10 -41.7618
11 -41.6710 12 -41.7808 13 -18.1791 14 -41.9807 15 -41.9990
16 -41.8919 17 -41.9044 18 -41.9816 19 -80.3302 20 -80.5218
21 -80.5030
E-fermi : -4.2333 XC(G=0): -0.2654 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5579 1.00000
2 -25.0278 1.00000
3 -24.8225 1.00000
4 -19.5849 1.00000
5 -17.1708 1.00000
6 -16.7899 1.00000
7 -16.5056 1.00000
8 -14.2633 1.00000
9 -12.9381 1.00000
10 -12.1084 1.00000
11 -11.8950 1.00000
12 -11.4888 1.00000
13 -11.0207 1.00000
14 -10.9281 1.00000
15 -10.8285 1.00000
16 -10.4820 1.00000
17 -10.2984 1.00000
18 -9.9245 1.00000
19 -9.3070 1.00000
20 -8.2794 1.00000
21 -7.6120 1.00000
22 -7.5348 1.00000
23 -7.4149 1.00000
24 -7.2566 1.00000
25 -6.8446 1.00000
26 -6.7151 1.00000
27 -6.4728 1.00000
28 -4.4016 1.00000
29 -1.5182 -0.00000
30 -0.5411 -0.00000
31 -0.2816 -0.00000
32 -0.1571 -0.00000
33 -0.0771 -0.00000
34 0.0372 -0.00000
35 0.1649 -0.00000
36 0.2175 -0.00000
37 0.2566 -0.00000
38 0.2908 -0.00000
39 0.3363 -0.00000
40 0.3596 -0.00000
41 0.3738 -0.00000
42 0.4002 -0.00000
43 0.4030 -0.00000
44 0.4665 -0.00000
45 0.5013 -0.00000
46 0.5213 -0.00000
47 0.5552 -0.00000
48 0.5832 -0.00000
49 0.6157 -0.00000
50 0.6607 -0.00000
51 0.6698 -0.00000
52 0.6842 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4404 1.00000
2 -24.9049 1.00000
3 -24.7191 1.00000
4 -19.5719 1.00000
5 -17.1358 1.00000
6 -16.7619 1.00000
7 -16.4796 1.00000
8 -14.2224 1.00000
9 -12.8547 1.00000
10 -12.0635 1.00000
11 -11.8557 1.00000
12 -11.4246 1.00000
13 -10.9533 1.00000
14 -10.8795 1.00000
15 -10.7998 1.00000
16 -10.4526 1.00000
17 -10.2783 1.00000
18 -9.9034 1.00000
19 -9.2385 1.00000
20 -7.9970 1.00000
21 -7.5298 1.00000
22 -7.2693 1.00000
23 -7.1772 1.00000
24 -6.8091 1.00000
25 -6.6087 1.00000
26 -6.4087 1.00000
27 -2.7676 -0.00000
28 -1.4275 -0.00000
29 -0.4823 -0.00000
30 -0.2197 -0.00000
31 -0.1102 -0.00000
32 0.0166 -0.00000
33 0.1108 -0.00000
34 0.2016 -0.00000
35 0.2934 -0.00000
36 0.3092 -0.00000
37 0.3764 -0.00000
38 0.4049 -0.00000
39 0.4488 -0.00000
40 0.4733 -0.00000
41 0.4898 -0.00000
42 0.5153 -0.00000
43 0.5240 -0.00000
44 0.5603 -0.00000
45 0.5754 -0.00000
46 0.6351 -0.00000
47 0.6465 -0.00000
48 0.6790 -0.00000
49 0.7228 -0.00000
50 0.7401 -0.00000
51 0.7470 -0.00000
52 0.7839 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.680 27.464 0.000 -0.003 0.002 0.000 -0.005 0.004
27.464 38.333 0.000 -0.004 0.003 0.000 -0.007 0.006
0.000 0.000 4.364 0.000 -0.000 8.141 0.000 -0.000
-0.003 -0.004 0.000 4.368 0.002 0.000 8.149 0.003
0.002 0.003 -0.000 0.002 4.364 -0.000 0.003 8.141
0.000 0.000 8.141 0.000 -0.000 15.199 0.001 -0.001
-0.005 -0.007 0.000 8.149 0.003 0.001 15.213 0.006
0.004 0.006 -0.000 0.003 8.141 -0.001 0.006 15.199
pseudopotential strength for first ion, spin component: 2
19.611 27.369 0.002 0.020 0.009 0.005 0.038 0.018
27.369 38.200 0.003 0.028 0.013 0.006 0.052 0.025
0.002 0.003 4.340 -0.001 -0.001 8.096 -0.002 -0.002
0.020 0.028 -0.001 4.329 -0.003 -0.002 8.077 -0.006
0.009 0.013 -0.001 -0.003 4.340 -0.002 -0.006 8.097
0.005 0.006 8.096 -0.002 -0.002 15.115 -0.004 -0.004
0.038 0.052 -0.002 8.077 -0.006 -0.004 15.080 -0.012
0.018 0.025 -0.002 -0.006 8.097 -0.004 -0.012 15.117
total augmentation occupancy for first ion, spin component: 1
10.132 -5.289 0.082 2.901 0.865 -0.018 -1.046 -0.306
-5.289 3.085 -0.050 -1.948 -0.607 0.006 0.618 0.187
0.082 -0.050 5.103 -0.460 -0.312 -1.639 0.176 0.136
2.901 -1.948 -0.460 3.150 -0.786 0.175 -0.836 0.313
0.865 -0.607 -0.312 -0.786 5.503 0.136 0.314 -1.797
-0.018 0.006 -1.639 0.175 0.136 0.551 -0.064 -0.053
-1.046 0.618 0.176 -0.836 0.314 -0.064 0.260 -0.114
-0.306 0.187 0.136 0.313 -1.797 -0.053 -0.114 0.612
total augmentation occupancy for first ion, spin component: 2
0.596 -0.402 0.012 0.038 0.008 -0.001 0.022 0.008
-0.402 0.371 -0.035 -0.303 -0.092 0.003 0.015 0.005
0.012 -0.035 0.112 0.045 0.015 -0.044 -0.000 0.001
0.038 -0.303 0.045 0.620 0.158 0.000 -0.062 -0.006
0.008 -0.092 0.015 0.158 0.164 0.001 -0.004 -0.052
-0.001 0.003 -0.044 0.000 0.001 0.017 -0.001 -0.001
0.022 0.015 -0.000 -0.062 -0.004 -0.001 0.009 -0.003
0.008 0.005 0.001 -0.006 -0.052 -0.001 -0.003 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1038.76703 2627.97681 687.25317 215.23842 -671.77187 -525.42289
Hartree 1627.91296 3094.35571 1542.90604 223.45400 -542.07575 -443.80928
E(xc) -214.78539 -214.25116 -215.10525 -0.24580 -0.20376 0.10600
Local -3228.42710 -6281.23252 -2808.15124 -439.63458 1202.24694 966.73752
n-local -87.91182 -89.52628 -94.55330 1.31271 -4.39489 -3.24840
augment 13.79907 14.29375 15.36738 -0.30120 1.31620 0.67409
Kinetic 846.43654 844.54297 867.88368 0.06603 14.79035 5.08526
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2645657 -2.8965741 -3.4553822 -0.1104243 -0.0927815 0.1223017
in kB -0.4358678 -0.3867354 -0.4613446 -0.0147433 -0.0123877 0.0163291
external PRESSURE = -0.4279826 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.369E+02 0.606E+02 0.133E+03 -.384E+02 -.608E+02 -.134E+03 0.149E+01 0.205E+00 0.599E+00 -.589E-03 0.147E-02 -.295E-03
-.345E+02 -.687E+02 0.144E+03 0.345E+02 0.684E+02 -.145E+03 -.342E-01 0.171E+00 0.410E+00 0.445E-03 0.966E-03 -.466E-03
-.325E+02 -.205E+03 -.280E+02 0.324E+02 0.206E+03 0.284E+02 0.534E-01 -.468E+00 -.446E+00 0.924E-03 0.674E-03 -.481E-03
0.149E+03 0.141E+03 -.875E+02 -.154E+03 -.144E+03 0.904E+02 0.565E+01 0.226E+01 -.290E+01 -.126E-02 0.164E-04 0.598E-03
-.200E+03 -.192E+02 0.717E+02 0.204E+03 0.232E+02 -.745E+02 -.451E+01 -.392E+01 0.282E+01 0.755E-03 0.177E-02 -.545E-03
0.167E+03 -.147E+03 0.408E+02 -.171E+03 0.152E+03 -.434E+02 0.369E+01 -.523E+01 0.256E+01 -.266E-03 0.153E-03 0.227E-03
0.220E+02 -.822E+01 0.801E+02 -.248E+02 0.760E+01 -.849E+02 0.277E+01 0.623E+00 0.486E+01 0.100E-03 0.213E-03 -.845E-04
0.252E+02 -.716E+02 0.198E+02 -.283E+02 0.759E+02 -.216E+02 0.321E+01 -.435E+01 0.183E+01 0.165E-03 0.475E-04 -.960E-04
-.379E+02 -.405E+02 -.557E+02 0.407E+02 0.412E+02 0.607E+02 -.277E+01 -.710E+00 -.494E+01 0.155E-03 0.118E-03 -.142E-03
0.603E+01 0.760E+02 -.363E+02 -.507E+01 -.811E+02 0.385E+02 -.933E+00 0.511E+01 -.224E+01 -.194E-03 -.109E-03 0.171E-03
0.444E+02 -.118E+02 -.650E+02 -.464E+02 0.152E+02 0.689E+02 0.199E+01 -.343E+01 -.398E+01 -.248E-03 0.138E-03 0.170E-03
0.664E+02 0.318E+02 0.357E+02 -.702E+02 -.323E+02 -.395E+02 0.387E+01 0.525E+00 0.392E+01 -.314E-03 0.486E-04 -.860E-05
0.428E+01 0.474E-02 0.278E+00 -.428E+01 -.497E-02 -.279E+00 0.100E-02 0.488E-03 -.141E-03 0.159E-04 0.836E-05 0.186E-05
-.596E+02 0.297E+02 0.635E+02 0.622E+02 -.323E+02 -.677E+02 -.261E+01 0.255E+01 0.425E+01 0.146E-03 0.299E-03 -.166E-03
-.807E+02 -.215E+02 -.377E+02 0.847E+02 0.233E+02 0.413E+02 -.399E+01 -.179E+01 -.359E+01 0.143E-03 0.328E-03 -.746E-04
0.867E+02 -.484E+01 0.375E+01 -.922E+02 0.360E+01 -.366E+01 0.547E+01 0.126E+01 -.870E-01 -.121E-03 0.936E-04 0.173E-04
0.179E+02 -.731E+02 -.356E+02 -.170E+02 0.778E+02 0.386E+02 -.848E+00 -.467E+01 -.304E+01 -.772E-04 0.624E-04 0.172E-04
0.178E+02 -.318E+02 0.683E+02 -.163E+02 0.329E+02 -.736E+02 -.151E+01 -.108E+01 0.528E+01 -.385E-04 0.134E-03 -.751E-04
-.109E+03 0.215E+03 -.423E+02 0.141E+03 -.230E+03 0.465E+02 -.320E+02 0.151E+02 -.419E+01 -.831E-03 0.923E-03 -.291E-03
-.172E+03 0.147E+03 -.688E+02 0.184E+03 -.167E+03 0.897E+02 -.120E+02 0.200E+02 -.209E+02 0.218E-04 0.181E-02 -.461E-03
0.116E+03 -.287E+02 -.154E+03 -.116E+03 0.196E+02 0.184E+03 -.611E+00 0.914E+01 -.307E+02 -.776E-03 0.119E-02 -.164E-03
-----------------------------------------------------------------------------------------------
0.337E+02 -.313E+02 0.505E+02 0.995E-13 0.139E-12 0.853E-13 -.337E+02 0.313E+02 -.505E+02 -.184E-02 0.104E-01 -.215E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.91998 9.30553 10.13764 0.002749 -0.038965 -0.013244
7.49636 11.80337 9.00266 -0.051681 -0.053937 0.021212
7.40246 12.95130 9.68117 -0.023471 0.024445 -0.099586
4.57883 7.43752 11.55586 -0.001821 -0.018520 -0.015279
8.30309 10.63210 9.49039 -0.000826 0.043081 -0.006535
4.15889 11.44534 10.30557 -0.012823 0.014796 0.011494
6.95549 11.67383 8.05636 0.003397 0.006324 0.059572
6.78849 13.78437 9.33117 0.037272 -0.007007 -0.006281
7.93469 13.08793 10.62506 0.026269 0.034690 0.036149
4.76183 6.44382 11.99050 0.025944 0.033056 -0.019038
4.18939 8.11004 12.33843 0.043781 -0.010701 -0.035725
3.81299 7.33907 10.76547 0.044202 -0.005754 0.028493
24.64416 9.99115 9.69174 -0.000626 0.000645 0.000625
8.80971 10.13259 8.64496 -0.020399 -0.002944 0.052175
9.07494 10.98801 10.19188 0.016625 -0.039594 0.006624
3.08592 11.19609 10.32238 0.000617 0.016616 0.002500
4.32407 12.35711 10.89904 -0.000403 0.010183 0.004106
4.46209 11.64688 9.26607 -0.017818 -0.003638 -0.023229
5.82259 7.91923 11.03226 -0.050266 -0.024548 -0.015136
7.53790 9.64636 10.20476 -0.007978 -0.017795 0.013309
4.90264 10.37935 10.88761 -0.012742 0.039569 -0.002207
-----------------------------------------------------------------------------------
total drift: 0.007353 -0.008054 -0.022331
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1463397248 eV
energy without entropy= -112.1521376301 energy(sigma->0) = -112.14827236
d Force = 0.1125487E-02[ 0.747E-03, 0.150E-02] d Energy = 0.1117839E-02 0.765E-05
d Force = 0.1410875E+01[ 0.141E+01, 0.141E+01] d Ewald = 0.1410877E+01-0.204E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001118 1 .order -0.001125 -0.001504 -0.000747
(g-gl).g = 0.512E-02 g.g = 0.526E-02 gl.gl = 0.774E-02
g(Force) = 0.526E-02 g(Stress)= 0.000E+00 ortho = 0.844E-04
gamma = 0.66153
trial = 0.28293
opt step = 0.56184 (harmonic = 0.56184) maximal distance =0.00954003
next E = -112.146715 (d E = -0.00149)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 151( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.2100056E-02 (-0.1884699E-01)
number of electron 53.9999982 magnetization 2.0000000
augmentation part 2.4515279 magnetization 0.0438576
free energy = -0.112144248900E+03 energy without entropy= -0.112150046806E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 151( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1528280E-02 (-0.3610690E-03)
number of electron 53.9999982 magnetization 2.0000000
augmentation part 2.4508023 magnetization 0.0439162
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9926
0.9926
free energy = -0.112145777180E+03 energy without entropy= -0.112151575085E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 151( 3) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.6061021E-03 (-0.1110176E-04)
number of electron 53.9999982 magnetization 2.0000000
augmentation part 2.4511297 magnetization 0.0438730
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3655
0.8301 1.9008
free energy = -0.112146383282E+03 energy without entropy= -0.112152181187E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 151( 4) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.2147808E-03 (-0.6611770E-05)
number of electron 53.9999982 magnetization 2.0000000
augmentation part 2.4512129 magnetization 0.0438757
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2664
2.2373 0.9164 0.6455
free energy = -0.112146168501E+03 energy without entropy= -0.112151966406E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 151( 5) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.5403124E-03 (-0.1138996E-05)
number of electron 53.9999982 magnetization 2.0000000
augmentation part 2.4511575 magnetization 0.0438706
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2533
2.3116 1.0475 1.0475 0.6064
free energy = -0.112146708814E+03 energy without entropy= -0.112152506719E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 151( 6) ---------------------------------------
eigenvalue-minimisations : 164
total energy-change (2. order) : 0.3454522E-04 (-0.5045323E-06)
number of electron 53.9999982 magnetization 2.0000000
augmentation part 2.4511068 magnetization 0.0438757
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2161
2.4189 1.1497 1.1497 0.7483 0.6137
free energy = -0.112146674268E+03 energy without entropy= -0.112152472174E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 151( 7) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.5764323E-04 (-0.9865511E-07)
number of electron 53.9999982 magnetization 2.0000000
augmentation part 2.4511128 magnetization 0.0438755
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2456
2.4268 1.3350 1.3350 0.9945 0.7798 0.6028
free energy = -0.112146731912E+03 energy without entropy= -0.112152529817E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 151( 8) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.1216891E-04 (-0.5974018E-07)
number of electron 53.9999982 magnetization 2.0000000
augmentation part 2.4511200 magnetization 0.0438741
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2380
2.5120 1.6081 1.2512 1.0076 1.0076 0.6074 0.6725
free energy = -0.112146719743E+03 energy without entropy= -0.112152517648E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 151( 9) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2969408E-04 (-0.1630930E-07)
number of electron 53.9999982 magnetization 2.0000000
augmentation part 2.4511184 magnetization 0.0438750
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1886
2.5486 1.7210 1.2130 0.9478 0.9478 0.8437 0.6065 0.6803
free energy = -0.112146749437E+03 energy without entropy= -0.112152547342E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 151( 10) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1597799E-05 (-0.9110053E-08)
number of electron 53.9999982 magnetization 2.0000000
augmentation part 2.4511184 magnetization 0.0438750
free energy = -0.112146751035E+03 energy without entropy= -0.112152548940E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9709 2 -59.0258 3 -58.8720 4 -59.4702 5 -59.9656
6 -59.6613 7 -42.2511 8 -42.2430 9 -42.2366 10 -41.7629
11 -41.6738 12 -41.7824 13 -18.0071 14 -41.9874 15 -42.0145
16 -41.9023 17 -41.9120 18 -41.9856 19 -80.3205 20 -80.5104
21 -80.5048
E-fermi : -4.2329 XC(G=0): -0.2662 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5472 1.00000
2 -25.0150 1.00000
3 -24.8092 1.00000
4 -19.5826 1.00000
5 -17.1698 1.00000
6 -16.7938 1.00000
7 -16.5046 1.00000
8 -14.2630 1.00000
9 -12.9379 1.00000
10 -12.1059 1.00000
11 -11.8912 1.00000
12 -11.4818 1.00000
13 -11.0167 1.00000
14 -10.9277 1.00000
15 -10.8298 1.00000
16 -10.4776 1.00000
17 -10.2943 1.00000
18 -9.9170 1.00000
19 -9.3098 1.00000
20 -8.2855 1.00000
21 -7.6129 1.00000
22 -7.5350 1.00000
23 -7.4180 1.00000
24 -7.2536 1.00000
25 -6.8389 1.00000
26 -6.7113 1.00000
27 -6.4708 1.00000
28 -4.4012 1.00000
29 -1.5255 -0.00000
30 -0.5429 -0.00000
31 -0.2817 -0.00000
32 -0.1572 -0.00000
33 -0.0777 -0.00000
34 0.0380 -0.00000
35 0.1634 -0.00000
36 0.2162 -0.00000
37 0.2556 -0.00000
38 0.2894 -0.00000
39 0.3347 -0.00000
40 0.3610 -0.00000
41 0.3737 -0.00000
42 0.4006 -0.00000
43 0.4022 -0.00000
44 0.4646 -0.00000
45 0.5003 -0.00000
46 0.5211 -0.00000
47 0.5548 -0.00000
48 0.5803 -0.00000
49 0.6133 -0.00000
50 0.6589 -0.00000
51 0.6698 -0.00000
52 0.6830 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4296 1.00000
2 -24.8918 1.00000
3 -24.7058 1.00000
4 -19.5696 1.00000
5 -17.1348 1.00000
6 -16.7659 1.00000
7 -16.4787 1.00000
8 -14.2225 1.00000
9 -12.8540 1.00000
10 -12.0613 1.00000
11 -11.8517 1.00000
12 -11.4177 1.00000
13 -10.9496 1.00000
14 -10.8793 1.00000
15 -10.8011 1.00000
16 -10.4484 1.00000
17 -10.2741 1.00000
18 -9.8964 1.00000
19 -9.2421 1.00000
20 -8.0018 1.00000
21 -7.5301 1.00000
22 -7.2722 1.00000
23 -7.1745 1.00000
24 -6.8029 1.00000
25 -6.6052 1.00000
26 -6.4064 1.00000
27 -2.7678 -0.00000
28 -1.4343 -0.00000
29 -0.4836 -0.00000
30 -0.2190 -0.00000
31 -0.1119 -0.00000
32 0.0156 -0.00000
33 0.1116 -0.00000
34 0.2003 -0.00000
35 0.2922 -0.00000
36 0.3091 -0.00000
37 0.3747 -0.00000
38 0.4047 -0.00000
39 0.4485 -0.00000
40 0.4732 -0.00000
41 0.4888 -0.00000
42 0.5142 -0.00000
43 0.5245 -0.00000
44 0.5587 -0.00000
45 0.5747 -0.00000
46 0.6341 -0.00000
47 0.6476 -0.00000
48 0.6770 -0.00000
49 0.7216 -0.00000
50 0.7410 -0.00000
51 0.7461 -0.00000
52 0.7826 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.679 27.463 0.000 -0.003 0.002 0.000 -0.005 0.004
27.463 38.332 0.000 -0.004 0.003 0.000 -0.007 0.006
0.000 0.000 4.364 0.000 -0.000 8.141 0.000 -0.000
-0.003 -0.004 0.000 4.368 0.002 0.000 8.149 0.003
0.002 0.003 -0.000 0.002 4.364 -0.000 0.003 8.141
0.000 0.000 8.141 0.000 -0.000 15.198 0.001 -0.001
-0.005 -0.007 0.000 8.149 0.003 0.001 15.212 0.006
0.004 0.006 -0.000 0.003 8.141 -0.001 0.006 15.198
pseudopotential strength for first ion, spin component: 2
19.610 27.368 0.003 0.020 0.009 0.005 0.037 0.018
27.368 38.199 0.003 0.028 0.013 0.006 0.052 0.024
0.003 0.003 4.339 -0.001 -0.001 8.096 -0.002 -0.002
0.020 0.028 -0.001 4.329 -0.003 -0.002 8.077 -0.006
0.009 0.013 -0.001 -0.003 4.340 -0.002 -0.006 8.097
0.005 0.006 8.096 -0.002 -0.002 15.115 -0.004 -0.004
0.037 0.052 -0.002 8.077 -0.006 -0.004 15.080 -0.012
0.018 0.024 -0.002 -0.006 8.097 -0.004 -0.012 15.116
total augmentation occupancy for first ion, spin component: 1
10.130 -5.287 0.095 2.904 0.857 -0.023 -1.048 -0.303
-5.287 3.084 -0.058 -1.950 -0.602 0.010 0.619 0.185
0.095 -0.058 5.101 -0.450 -0.321 -1.639 0.171 0.140
2.904 -1.950 -0.450 3.149 -0.786 0.171 -0.836 0.313
0.857 -0.602 -0.321 -0.786 5.503 0.139 0.315 -1.797
-0.023 0.010 -1.639 0.171 0.139 0.550 -0.063 -0.055
-1.048 0.619 0.171 -0.836 0.315 -0.063 0.260 -0.115
-0.303 0.185 0.140 0.313 -1.797 -0.055 -0.115 0.612
total augmentation occupancy for first ion, spin component: 2
0.596 -0.402 0.012 0.038 0.008 -0.001 0.022 0.008
-0.402 0.371 -0.035 -0.303 -0.091 0.003 0.015 0.005
0.012 -0.035 0.112 0.045 0.015 -0.044 -0.000 0.001
0.038 -0.303 0.045 0.620 0.158 0.000 -0.062 -0.006
0.008 -0.091 0.015 0.158 0.163 0.001 -0.004 -0.052
-0.001 0.003 -0.044 0.000 0.001 0.017 -0.001 -0.001
0.022 0.015 -0.000 -0.062 -0.004 -0.001 0.009 -0.003
0.008 0.005 0.001 -0.006 -0.052 -0.001 -0.003 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1038.29854 2628.04475 686.25628 215.83315 -671.15952 -524.24337
Hartree 1627.50192 3094.51211 1541.89941 224.07901 -541.84606 -443.31943
E(xc) -214.78309 -214.24645 -215.10213 -0.24417 -0.20460 0.10838
Local -3227.53759 -6281.51349 -2806.10546 -440.85233 1201.45225 965.17393
n-local -87.89770 -89.52730 -94.55474 1.29608 -4.38080 -3.25192
augment 13.79579 14.29233 15.36591 -0.29948 1.31351 0.67241
Kinetic 846.41650 844.52465 867.85808 0.04513 14.77803 5.01543
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2614770 -2.9692405 -3.4385116 -0.1426059 -0.0471909 0.1554254
in kB -0.4354554 -0.3964375 -0.4590921 -0.0190400 -0.0063007 0.0207516
external PRESSURE = -0.4303283 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.370E+02 0.607E+02 0.133E+03 -.385E+02 -.609E+02 -.134E+03 0.151E+01 0.143E+00 0.583E+00 -.374E-04 0.747E-03 -.249E-03
-.339E+02 -.686E+02 0.144E+03 0.339E+02 0.684E+02 -.144E+03 0.860E-02 0.228E+00 0.431E+00 0.232E-03 0.697E-03 -.307E-03
-.328E+02 -.205E+03 -.278E+02 0.327E+02 0.206E+03 0.281E+02 0.201E-01 -.488E+00 -.456E+00 0.265E-03 0.245E-03 -.310E-03
0.148E+03 0.141E+03 -.875E+02 -.154E+03 -.144E+03 0.904E+02 0.564E+01 0.227E+01 -.291E+01 -.476E-03 0.247E-03 0.194E-03
-.200E+03 -.189E+02 0.711E+02 0.204E+03 0.229E+02 -.739E+02 -.456E+01 -.392E+01 0.278E+01 0.365E-03 0.915E-03 -.355E-03
0.167E+03 -.147E+03 0.407E+02 -.171E+03 0.152E+03 -.432E+02 0.371E+01 -.524E+01 0.255E+01 -.330E-03 0.553E-03 -.173E-03
0.220E+02 -.830E+01 0.802E+02 -.248E+02 0.768E+01 -.850E+02 0.277E+01 0.611E+00 0.489E+01 0.806E-04 0.162E-03 -.592E-04
0.251E+02 -.715E+02 0.198E+02 -.282E+02 0.758E+02 -.217E+02 0.320E+01 -.434E+01 0.183E+01 0.737E-04 0.205E-04 -.671E-04
-.380E+02 -.405E+02 -.556E+02 0.408E+02 0.412E+02 0.606E+02 -.278E+01 -.712E+00 -.494E+01 0.831E-04 0.752E-04 -.757E-04
0.592E+01 0.760E+02 -.363E+02 -.495E+01 -.811E+02 0.386E+02 -.944E+00 0.511E+01 -.225E+01 -.973E-04 -.697E-04 0.107E-03
0.444E+02 -.119E+02 -.650E+02 -.463E+02 0.153E+02 0.689E+02 0.199E+01 -.344E+01 -.398E+01 -.145E-03 0.108E-03 0.106E-03
0.664E+02 0.318E+02 0.356E+02 -.703E+02 -.324E+02 -.395E+02 0.388E+01 0.531E+00 0.392E+01 -.194E-03 0.484E-04 -.259E-04
0.428E+01 0.453E-02 0.278E+00 -.428E+01 -.477E-02 -.278E+00 0.100E-02 0.493E-03 -.136E-03 0.167E-04 0.729E-05 0.112E-05
-.596E+02 0.297E+02 0.634E+02 0.622E+02 -.323E+02 -.677E+02 -.261E+01 0.255E+01 0.426E+01 0.947E-04 0.203E-03 -.995E-04
-.806E+02 -.216E+02 -.379E+02 0.846E+02 0.234E+02 0.416E+02 -.399E+01 -.181E+01 -.361E+01 0.105E-03 0.200E-03 -.462E-04
0.867E+02 -.489E+01 0.362E+01 -.922E+02 0.364E+01 -.352E+01 0.548E+01 0.125E+01 -.966E-01 -.158E-03 0.108E-03 -.215E-04
0.178E+02 -.732E+02 -.356E+02 -.169E+02 0.779E+02 0.387E+02 -.862E+00 -.468E+01 -.304E+01 -.557E-04 0.134E-03 -.940E-05
0.179E+02 -.318E+02 0.683E+02 -.164E+02 0.329E+02 -.736E+02 -.151E+01 -.108E+01 0.529E+01 -.319E-04 0.147E-03 -.109E-03
-.109E+03 0.215E+03 -.418E+02 0.141E+03 -.230E+03 0.459E+02 -.320E+02 0.151E+02 -.412E+01 -.314E-03 0.846E-03 0.887E-04
-.172E+03 0.147E+03 -.684E+02 0.184E+03 -.167E+03 0.893E+02 -.120E+02 0.200E+02 -.209E+02 0.537E-03 0.143E-02 -.450E-03
0.116E+03 -.288E+02 -.153E+03 -.116E+03 0.198E+02 0.184E+03 -.634E+00 0.910E+01 -.307E+02 -.309E-03 0.937E-03 -.168E-03
-----------------------------------------------------------------------------------------------
0.337E+02 -.312E+02 0.504E+02 0.284E-13 0.711E-14 -.568E-13 -.337E+02 0.312E+02 -.504E+02 -.294E-03 0.776E-02 -.203E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.91786 9.30572 10.13600 0.031000 -0.075734 -0.004668
7.49551 11.80216 9.00282 -0.011176 0.055356 0.098712
7.40590 12.95307 9.68011 -0.049148 -0.035254 -0.159456
4.57834 7.43577 11.55612 0.029502 -0.008172 -0.030606
8.30392 10.63306 9.49170 -0.088191 0.000458 -0.012880
4.15710 11.44512 10.30575 0.018610 -0.003577 0.010904
6.95660 11.67506 8.05661 -0.020690 -0.009998 0.030639
6.79257 13.78687 9.32866 0.051339 -0.021268 0.002706
7.93943 13.08989 10.62289 0.029282 0.035958 0.043229
4.76306 6.44310 11.99130 0.026890 0.021291 -0.014821
4.18989 8.10845 12.33818 0.038345 0.001468 -0.022246
3.81170 7.33624 10.76732 0.036622 -0.007472 0.016830
24.64409 9.99123 9.69186 -0.000531 0.000851 0.000571
8.81006 10.13418 8.64603 -0.005753 -0.009964 0.056332
9.07218 10.98981 10.19488 0.041802 -0.036936 0.022031
3.08472 11.19696 10.32443 -0.020312 0.007843 0.003302
4.32435 12.35613 10.89846 0.001582 0.028798 0.016617
4.45924 11.64632 9.26611 -0.018090 -0.003364 -0.030478
5.82180 7.91792 11.03017 -0.070611 -0.014220 -0.020996
7.53625 9.64536 10.20481 0.022426 0.008757 -0.009348
4.90194 10.37857 10.88677 -0.042898 0.065180 0.003625
-----------------------------------------------------------------------------------
total drift: 0.005290 -0.012383 -0.020923
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1467510345 eV
energy without entropy= -112.1525489399 energy(sigma->0) = -112.14868367
d Force = 0.3649350E-03[-0.625E-05, 0.736E-03] d Energy = 0.4113097E-03-0.464E-04
d Force = 0.1397416E+01[ 0.140E+01, 0.139E+01] d Ewald = 0.1397417E+01-0.194E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 152( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.1922983E-02 (-0.2648616E-01)
number of electron 53.9999987 magnetization 2.0000000
augmentation part 2.4516477 magnetization 0.0438943
free energy = -0.112144826453E+03 energy without entropy= -0.112150624359E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 152( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1853345E-02 (-0.5049670E-03)
number of electron 53.9999987 magnetization 2.0000000
augmentation part 2.4511485 magnetization 0.0439853
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0456
1.0456
free energy = -0.112146679799E+03 energy without entropy= -0.112152477704E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 152( 3) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.6680663E-03 (-0.1519750E-04)
number of electron 53.9999987 magnetization 2.0000000
augmentation part 2.4513770 magnetization 0.0439438
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4161
0.8542 1.9781
free energy = -0.112147347865E+03 energy without entropy= -0.112153145770E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 152( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.2335772E-03 (-0.9189595E-05)
number of electron 53.9999987 magnetization 2.0000000
augmentation part 2.4515232 magnetization 0.0439448
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2764
2.2639 0.9121 0.6531
free energy = -0.112147114288E+03 energy without entropy= -0.112152912193E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 152( 5) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.6651985E-03 (-0.1382555E-05)
number of electron 53.9999987 magnetization 2.0000000
augmentation part 2.4514626 magnetization 0.0439419
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2471
2.3396 1.0196 1.0196 0.6096
free energy = -0.112147779486E+03 energy without entropy= -0.112153577392E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 152( 6) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) : 0.2039781E-04 (-0.4176848E-06)
number of electron 53.9999987 magnetization 2.0000000
augmentation part 2.4513766 magnetization 0.0439475
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2545
2.4404 1.2265 1.2265 0.7576 0.6212
free energy = -0.112147759088E+03 energy without entropy= -0.112153556994E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 152( 7) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.6413745E-04 (-0.1124759E-06)
number of electron 53.9999987 magnetization 2.0000000
augmentation part 2.4513813 magnetization 0.0439469
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2531
2.4321 1.3679 1.3679 0.9539 0.7866 0.6103
free energy = -0.112147823226E+03 energy without entropy= -0.112153621131E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 152( 8) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.4991598E-05 (-0.3231776E-07)
number of electron 53.9999987 magnetization 2.0000000
augmentation part 2.4513813 magnetization 0.0439469
free energy = -0.112147818234E+03 energy without entropy= -0.112153616140E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9729 2 -59.0241 3 -58.8728 4 -59.4664 5 -59.9668
6 -59.6576 7 -42.2520 8 -42.2524 9 -42.2054 10 -41.7680
11 -41.6758 12 -41.7904 13 -17.9911 14 -41.9960 15 -42.0132
16 -41.9013 17 -41.9106 18 -41.9802 19 -80.3215 20 -80.5055
21 -80.5019
E-fermi : -4.2358 XC(G=0): -0.2652 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5436 1.00000
2 -25.0087 1.00000
3 -24.8121 1.00000
4 -19.5919 1.00000
5 -17.1703 1.00000
6 -16.7917 1.00000
7 -16.5082 1.00000
8 -14.2569 1.00000
9 -12.9381 1.00000
10 -12.1068 1.00000
11 -11.8945 1.00000
12 -11.4825 1.00000
13 -11.0152 1.00000
14 -10.9265 1.00000
15 -10.8302 1.00000
16 -10.4802 1.00000
17 -10.2976 1.00000
18 -9.9219 1.00000
19 -9.2968 1.00000
20 -8.2848 1.00000
21 -7.6123 1.00000
22 -7.5349 1.00000
23 -7.4144 1.00000
24 -7.2526 1.00000
25 -6.8432 1.00000
26 -6.7097 1.00000
27 -6.4687 1.00000
28 -4.4042 1.00000
29 -1.5189 -0.00000
30 -0.5398 -0.00000
31 -0.2796 -0.00000
32 -0.1548 -0.00000
33 -0.0742 -0.00000
34 0.0391 -0.00000
35 0.1644 -0.00000
36 0.2170 -0.00000
37 0.2515 -0.00000
38 0.2924 -0.00000
39 0.3365 -0.00000
40 0.3582 -0.00000
41 0.3762 -0.00000
42 0.4008 -0.00000
43 0.4117 -0.00000
44 0.4678 -0.00000
45 0.5032 -0.00000
46 0.5218 -0.00000
47 0.5580 -0.00000
48 0.5780 -0.00000
49 0.6203 -0.00000
50 0.6574 -0.00000
51 0.6779 -0.00000
52 0.6848 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4261 1.00000
2 -24.8854 1.00000
3 -24.7085 1.00000
4 -19.5789 1.00000
5 -17.1354 1.00000
6 -16.7637 1.00000
7 -16.4822 1.00000
8 -14.2164 1.00000
9 -12.8542 1.00000
10 -12.0632 1.00000
11 -11.8539 1.00000
12 -11.4184 1.00000
13 -10.9471 1.00000
14 -10.8794 1.00000
15 -10.8014 1.00000
16 -10.4511 1.00000
17 -10.2774 1.00000
18 -9.9013 1.00000
19 -9.2288 1.00000
20 -8.0011 1.00000
21 -7.5290 1.00000
22 -7.2688 1.00000
23 -7.1733 1.00000
24 -6.8073 1.00000
25 -6.6030 1.00000
26 -6.4043 1.00000
27 -2.7716 -0.00000
28 -1.4279 -0.00000
29 -0.4799 -0.00000
30 -0.2178 -0.00000
31 -0.1069 -0.00000
32 0.0188 -0.00000
33 0.1097 -0.00000
34 0.1993 -0.00000
35 0.2891 -0.00000
36 0.3075 -0.00000
37 0.3764 -0.00000
38 0.3997 -0.00000
39 0.4424 -0.00000
40 0.4739 -0.00000
41 0.4922 -0.00000
42 0.5161 -0.00000
43 0.5234 -0.00000
44 0.5590 -0.00000
45 0.5780 -0.00000
46 0.6291 -0.00000
47 0.6463 -0.00000
48 0.6744 -0.00000
49 0.7202 -0.00000
50 0.7416 -0.00000
51 0.7456 -0.00000
52 0.7833 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.679 27.463 -0.000 -0.003 0.002 0.000 -0.005 0.004
27.463 38.332 0.000 -0.004 0.003 0.000 -0.007 0.006
-0.000 0.000 4.364 0.000 -0.000 8.141 0.000 -0.000
-0.003 -0.004 0.000 4.368 0.002 0.000 8.149 0.003
0.002 0.003 -0.000 0.002 4.364 -0.000 0.003 8.141
0.000 0.000 8.141 0.000 -0.000 15.198 0.001 -0.001
-0.005 -0.007 0.000 8.149 0.003 0.001 15.212 0.006
0.004 0.006 -0.000 0.003 8.141 -0.001 0.006 15.198
pseudopotential strength for first ion, spin component: 2
19.610 27.368 0.002 0.020 0.009 0.005 0.037 0.017
27.368 38.199 0.003 0.028 0.013 0.006 0.052 0.024
0.002 0.003 4.339 -0.001 -0.001 8.096 -0.002 -0.002
0.020 0.028 -0.001 4.329 -0.003 -0.002 8.077 -0.006
0.009 0.013 -0.001 -0.003 4.340 -0.002 -0.006 8.097
0.005 0.006 8.096 -0.002 -0.002 15.114 -0.004 -0.004
0.037 0.052 -0.002 8.077 -0.006 -0.004 15.080 -0.012
0.017 0.024 -0.002 -0.006 8.097 -0.004 -0.012 15.116
total augmentation occupancy for first ion, spin component: 1
10.110 -5.275 0.087 2.900 0.860 -0.020 -1.046 -0.304
-5.275 3.077 -0.053 -1.948 -0.604 0.008 0.618 0.186
0.087 -0.053 5.095 -0.450 -0.316 -1.637 0.172 0.138
2.900 -1.948 -0.450 3.144 -0.780 0.171 -0.834 0.311
0.860 -0.604 -0.316 -0.780 5.490 0.138 0.312 -1.792
-0.020 0.008 -1.637 0.171 0.138 0.550 -0.063 -0.054
-1.046 0.618 0.172 -0.834 0.312 -0.063 0.259 -0.114
-0.304 0.186 0.138 0.311 -1.792 -0.054 -0.114 0.610
total augmentation occupancy for first ion, spin component: 2
0.595 -0.402 0.012 0.038 0.008 -0.001 0.021 0.008
-0.402 0.371 -0.035 -0.303 -0.092 0.003 0.015 0.005
0.012 -0.035 0.112 0.045 0.015 -0.044 -0.000 0.001
0.038 -0.303 0.045 0.620 0.158 0.000 -0.062 -0.006
0.008 -0.092 0.015 0.158 0.163 0.001 -0.004 -0.052
-0.001 0.003 -0.044 0.000 0.001 0.017 -0.001 -0.001
0.021 0.015 -0.000 -0.062 -0.004 -0.001 0.009 -0.003
0.008 0.005 0.001 -0.006 -0.052 -0.001 -0.003 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1037.33819 2629.88688 684.65907 216.64203 -671.00485 -523.31502
Hartree 1627.04239 3095.31350 1540.86006 224.74027 -541.68311 -442.81401
E(xc) -214.79328 -214.25084 -215.11311 -0.24382 -0.20474 0.10988
Local -3226.19884 -6283.93786 -2803.55516 -442.35671 1201.14776 963.76432
n-local -87.93449 -89.55586 -94.56855 1.30592 -4.38416 -3.24275
augment 13.79741 14.28653 15.36415 -0.29957 1.31281 0.67108
Kinetic 846.54552 844.47405 867.97133 0.02707 14.78993 4.96890
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2589640 -2.8394651 -3.4380630 -0.1847983 -0.0263582 0.1423952
in kB -0.4351198 -0.3791106 -0.4590322 -0.0246733 -0.0035192 0.0190119
external PRESSURE = -0.4244209 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.372E+02 0.605E+02 0.133E+03 -.387E+02 -.607E+02 -.134E+03 0.149E+01 0.165E+00 0.608E+00 0.577E-03 -.243E-03 -.202E-03
-.333E+02 -.681E+02 0.143E+03 0.333E+02 0.679E+02 -.144E+03 0.414E-01 0.244E+00 0.383E+00 0.916E-03 0.209E-03 -.509E-03
-.331E+02 -.205E+03 -.276E+02 0.331E+02 0.206E+03 0.279E+02 0.296E-01 -.477E+00 -.361E+00 0.121E-02 0.673E-03 -.101E-02
0.148E+03 0.141E+03 -.878E+02 -.154E+03 -.144E+03 0.906E+02 0.564E+01 0.228E+01 -.291E+01 0.189E-03 -.392E-03 0.169E-03
-.200E+03 -.188E+02 0.706E+02 0.204E+03 0.227E+02 -.734E+02 -.457E+01 -.392E+01 0.278E+01 0.732E-03 0.181E-03 -.268E-03
0.167E+03 -.147E+03 0.407E+02 -.171E+03 0.152E+03 -.432E+02 0.371E+01 -.523E+01 0.254E+01 0.676E-04 -.214E-03 -.841E-04
0.219E+02 -.834E+01 0.802E+02 -.247E+02 0.772E+01 -.851E+02 0.276E+01 0.600E+00 0.490E+01 0.185E-03 0.691E-04 -.171E-03
0.250E+02 -.716E+02 0.198E+02 -.281E+02 0.759E+02 -.217E+02 0.319E+01 -.437E+01 0.183E+01 0.259E-03 0.147E-03 -.212E-03
-.380E+02 -.405E+02 -.554E+02 0.407E+02 0.412E+02 0.603E+02 -.276E+01 -.711E+00 -.489E+01 0.279E-03 0.949E-04 -.130E-03
0.580E+01 0.760E+02 -.365E+02 -.481E+01 -.811E+02 0.387E+02 -.956E+00 0.512E+01 -.226E+01 0.452E-04 -.134E-03 0.879E-04
0.443E+02 -.119E+02 -.650E+02 -.463E+02 0.154E+02 0.690E+02 0.198E+01 -.344E+01 -.399E+01 -.146E-04 -.378E-04 0.144E-03
0.665E+02 0.319E+02 0.355E+02 -.704E+02 -.324E+02 -.394E+02 0.390E+01 0.539E+00 0.392E+01 -.738E-04 -.851E-04 -.689E-04
0.428E+01 0.435E-02 0.278E+00 -.428E+01 -.458E-02 -.278E+00 0.993E-03 0.489E-03 -.136E-03 -.907E-05 -.739E-06 -.699E-06
-.597E+02 0.297E+02 0.634E+02 0.623E+02 -.323E+02 -.676E+02 -.262E+01 0.255E+01 0.427E+01 0.119E-03 0.745E-04 -.571E-04
-.804E+02 -.216E+02 -.381E+02 0.844E+02 0.233E+02 0.418E+02 -.397E+01 -.181E+01 -.362E+01 0.123E-03 0.364E-04 -.115E-03
0.867E+02 -.496E+01 0.349E+01 -.923E+02 0.371E+01 -.338E+01 0.549E+01 0.125E+01 -.106E+00 -.120E-03 -.584E-04 -.188E-04
0.176E+02 -.732E+02 -.356E+02 -.168E+02 0.780E+02 0.387E+02 -.874E+00 -.469E+01 -.304E+01 0.256E-04 0.828E-04 0.294E-04
0.179E+02 -.318E+02 0.683E+02 -.164E+02 0.329E+02 -.736E+02 -.150E+01 -.107E+01 0.529E+01 0.108E-03 0.173E-04 -.191E-03
-.109E+03 0.214E+03 -.412E+02 0.141E+03 -.230E+03 0.452E+02 -.320E+02 0.151E+02 -.403E+01 0.733E-03 -.342E-03 -.409E-03
-.172E+03 0.147E+03 -.683E+02 0.184E+03 -.167E+03 0.891E+02 -.120E+02 0.200E+02 -.209E+02 0.848E-03 -.798E-04 -.367E-03
0.116E+03 -.286E+02 -.153E+03 -.115E+03 0.195E+02 0.184E+03 -.721E+00 0.912E+01 -.307E+02 0.408E-03 -.674E-03 -.166E-03
-----------------------------------------------------------------------------------------------
0.338E+02 -.312E+02 0.502E+02 -.284E-13 0.675E-13 -.853E-13 -.338E+02 0.312E+02 -.502E+02 0.661E-02 -.676E-03 -.355E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.91611 9.30469 10.13417 0.029334 -0.055366 0.014322
7.49442 11.80177 9.00461 0.003303 0.025771 0.025608
7.40877 12.95438 9.67636 0.011860 0.024647 0.010885
4.57829 7.43376 11.55589 0.037720 0.006085 -0.019017
8.30337 10.63410 9.49288 -0.103696 -0.023097 0.032727
4.15548 11.44483 10.30613 0.022943 0.007738 -0.008092
6.95746 11.67622 8.05738 -0.032655 -0.025135 0.026129
6.79778 13.78920 9.32602 0.034462 -0.004828 -0.016283
7.94497 13.09256 10.62126 -0.021139 0.023166 -0.046184
4.76482 6.44268 11.99192 0.028732 -0.003154 -0.005890
4.19106 8.10678 12.33755 0.030557 0.010969 -0.009198
3.81091 7.33309 10.76957 0.012798 -0.012996 -0.008744
24.64401 9.99134 9.69200 -0.000423 0.000719 0.000476
8.81035 10.13572 8.64809 0.002958 -0.013318 0.046778
9.06992 10.99113 10.19845 0.034568 -0.043731 0.010447
3.08311 11.19801 10.32669 -0.029545 0.004058 0.003581
4.32467 12.35554 10.89812 0.001199 0.040906 0.020463
4.45589 11.64566 9.26567 -0.020431 -0.003371 -0.025670
5.81979 7.91629 11.02760 -0.050060 -0.001627 -0.032510
7.53485 9.64444 10.20470 0.025993 0.018032 -0.021407
4.90049 10.37880 10.88592 -0.018477 0.024531 0.001579
-----------------------------------------------------------------------------------
total drift: 0.002982 -0.009693 -0.018745
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1478182343 eV
energy without entropy= -112.1536161396 energy(sigma->0) = -112.14975087
d Force = 0.1066311E-02[ 0.590E-03, 0.154E-02] d Energy = 0.1067200E-02-0.888E-06
d Force = 0.7154291E+00[ 0.720E+00, 0.711E+00] d Ewald = 0.7154235E+00 0.561E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001067 1 .order -0.001066 -0.001543 -0.000590
(g-gl).g = 0.463E-02 g.g = 0.457E-02 gl.gl = 0.526E-02
g(Force) = 0.457E-02 g(Stress)= 0.000E+00 ortho =-0.224E-04
gamma = 0.88046
trial = 0.33871
opt step = 0.54844 (harmonic = 0.54844) maximal distance =0.00897393
next E = -112.148000 (d E = -0.00125)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 153( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.1527554E-02 (-0.1015265E-01)
number of electron 53.9999990 magnetization 2.0000000
augmentation part 2.4517275 magnetization 0.0439576
free energy = -0.112146295672E+03 energy without entropy= -0.112152093577E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 153( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1071671E-02 (-0.1937327E-03)
number of electron 53.9999990 magnetization 2.0000000
augmentation part 2.4514065 magnetization 0.0440132
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0436
1.0436
free energy = -0.112147367343E+03 energy without entropy= -0.112153165248E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 153( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4026381E-03 (-0.5822584E-05)
number of electron 53.9999990 magnetization 2.0000000
augmentation part 2.4515511 magnetization 0.0439870
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4155
0.8549 1.9761
free energy = -0.112147769981E+03 energy without entropy= -0.112153567886E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 153( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.1585206E-03 (-0.3545298E-05)
number of electron 53.9999990 magnetization 2.0000000
augmentation part 2.4516443 magnetization 0.0439878
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2763
2.2636 0.9122 0.6530
free energy = -0.112147611460E+03 energy without entropy= -0.112153409366E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 153( 5) ---------------------------------------
eigenvalue-minimisations : 172
total energy-change (2. order) :-0.3973691E-03 (-0.5284749E-06)
number of electron 53.9999990 magnetization 2.0000000
augmentation part 2.4516087 magnetization 0.0439860
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2514
2.3390 1.0279 1.0279 0.6108
free energy = -0.112148008830E+03 energy without entropy= -0.112153806735E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 153( 6) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) : 0.1247511E-04 (-0.1884501E-06)
number of electron 53.9999990 magnetization 2.0000000
augmentation part 2.4515528 magnetization 0.0439887
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2549
2.4400 1.2281 1.2281 0.7546 0.6239
free energy = -0.112147996354E+03 energy without entropy= -0.112153794260E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 153( 7) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.3488114E-04 (-0.4724648E-07)
number of electron 53.9999990 magnetization 2.0000000
augmentation part 2.4515551 magnetization 0.0439885
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2596
2.4306 1.3904 1.3904 0.9542 0.7797 0.6121
free energy = -0.112148031236E+03 energy without entropy= -0.112153829141E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 153( 8) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.6247064E-06 (-0.1383888E-07)
number of electron 53.9999990 magnetization 2.0000000
augmentation part 2.4515551 magnetization 0.0439885
free energy = -0.112148030611E+03 energy without entropy= -0.112153828516E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9741 2 -59.0230 3 -58.8732 4 -59.4639 5 -59.9677
6 -59.6550 7 -42.2525 8 -42.2583 9 -42.1863 10 -41.7712
11 -41.6771 12 -41.7954 13 -17.8669 14 -42.0015 15 -42.0126
16 -41.9004 17 -41.9094 18 -41.9765 19 -80.3221 20 -80.5026
21 -80.5000
E-fermi : -4.2377 XC(G=0): -0.2648 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5414 1.00000
2 -25.0048 1.00000
3 -24.8139 1.00000
4 -19.5975 1.00000
5 -17.1706 1.00000
6 -16.7902 1.00000
7 -16.5105 1.00000
8 -14.2532 1.00000
9 -12.9383 1.00000
10 -12.1074 1.00000
11 -11.8964 1.00000
12 -11.4829 1.00000
13 -11.0143 1.00000
14 -10.9255 1.00000
15 -10.8302 1.00000
16 -10.4818 1.00000
17 -10.2996 1.00000
18 -9.9249 1.00000
19 -9.2887 1.00000
20 -8.2843 1.00000
21 -7.6119 1.00000
22 -7.5349 1.00000
23 -7.4121 1.00000
24 -7.2520 1.00000
25 -6.8458 1.00000
26 -6.7087 1.00000
27 -6.4673 1.00000
28 -4.4060 1.00000
29 -1.5148 -0.00000
30 -0.5380 -0.00000
31 -0.2784 -0.00000
32 -0.1533 -0.00000
33 -0.0737 -0.00000
34 0.0383 -0.00000
35 0.1642 -0.00000
36 0.2174 -0.00000
37 0.2508 -0.00000
38 0.2937 -0.00000
39 0.3339 -0.00000
40 0.3565 -0.00000
41 0.3767 -0.00000
42 0.4006 -0.00000
43 0.4149 -0.00000
44 0.4706 -0.00000
45 0.5040 -0.00000
46 0.5218 -0.00000
47 0.5592 -0.00000
48 0.5772 -0.00000
49 0.6198 -0.00000
50 0.6553 -0.00000
51 0.6778 -0.00000
52 0.6852 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4240 1.00000
2 -24.8814 1.00000
3 -24.7101 1.00000
4 -19.5846 1.00000
5 -17.1357 1.00000
6 -16.7621 1.00000
7 -16.4844 1.00000
8 -14.2127 1.00000
9 -12.8543 1.00000
10 -12.0644 1.00000
11 -11.8552 1.00000
12 -11.4188 1.00000
13 -10.9456 1.00000
14 -10.8793 1.00000
15 -10.8013 1.00000
16 -10.4527 1.00000
17 -10.2793 1.00000
18 -9.9042 1.00000
19 -9.2205 1.00000
20 -8.0006 1.00000
21 -7.5282 1.00000
22 -7.2665 1.00000
23 -7.1725 1.00000
24 -6.8099 1.00000
25 -6.6016 1.00000
26 -6.4030 1.00000
27 -2.7738 -0.00000
28 -1.4239 -0.00000
29 -0.4774 -0.00000
30 -0.2159 -0.00000
31 -0.1057 -0.00000
32 0.0196 -0.00000
33 0.1095 -0.00000
34 0.2004 -0.00000
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36 0.3076 -0.00000
37 0.3785 -0.00000
38 0.3997 -0.00000
39 0.4405 -0.00000
40 0.4763 -0.00000
41 0.4930 -0.00000
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43 0.5239 -0.00000
44 0.5597 -0.00000
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46 0.6279 -0.00000
47 0.6484 -0.00000
48 0.6756 -0.00000
49 0.7220 -0.00000
50 0.7406 -0.00000
51 0.7450 -0.00000
52 0.7841 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.679 27.463 -0.000 -0.003 0.002 -0.000 -0.005 0.004
27.463 38.332 -0.000 -0.004 0.003 -0.000 -0.007 0.006
-0.000 -0.000 4.364 0.000 -0.000 8.141 0.000 -0.000
-0.003 -0.004 0.000 4.368 0.002 0.000 8.149 0.003
0.002 0.003 -0.000 0.002 4.364 -0.000 0.003 8.141
-0.000 -0.000 8.141 0.000 -0.000 15.198 0.001 -0.001
-0.005 -0.007 0.000 8.149 0.003 0.001 15.212 0.006
0.004 0.006 -0.000 0.003 8.141 -0.001 0.006 15.198
pseudopotential strength for first ion, spin component: 2
19.610 27.368 0.002 0.020 0.009 0.004 0.037 0.017
27.368 38.199 0.003 0.028 0.013 0.006 0.052 0.024
0.002 0.003 4.339 -0.001 -0.001 8.096 -0.002 -0.002
0.020 0.028 -0.001 4.329 -0.003 -0.002 8.077 -0.006
0.009 0.013 -0.001 -0.003 4.340 -0.002 -0.006 8.097
0.004 0.006 8.096 -0.002 -0.002 15.114 -0.004 -0.004
0.037 0.052 -0.002 8.077 -0.006 -0.004 15.079 -0.012
0.017 0.024 -0.002 -0.006 8.097 -0.004 -0.012 15.116
total augmentation occupancy for first ion, spin component: 1
10.097 -5.268 0.082 2.898 0.862 -0.018 -1.045 -0.305
-5.268 3.073 -0.050 -1.947 -0.605 0.007 0.618 0.186
0.082 -0.050 5.091 -0.451 -0.313 -1.635 0.172 0.137
2.898 -1.947 -0.451 3.141 -0.777 0.172 -0.832 0.310
0.862 -0.605 -0.313 -0.777 5.482 0.137 0.311 -1.789
-0.018 0.007 -1.635 0.172 0.137 0.549 -0.063 -0.054
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-0.305 0.186 0.137 0.310 -1.789 -0.054 -0.113 0.609
total augmentation occupancy for first ion, spin component: 2
0.595 -0.402 0.012 0.038 0.008 -0.001 0.021 0.007
-0.402 0.371 -0.035 -0.303 -0.092 0.003 0.015 0.005
0.012 -0.035 0.112 0.044 0.015 -0.044 -0.000 0.001
0.038 -0.303 0.044 0.620 0.158 0.001 -0.062 -0.006
0.008 -0.092 0.015 0.158 0.163 0.001 -0.004 -0.052
-0.001 0.003 -0.044 0.001 0.001 0.017 -0.001 -0.001
0.021 0.015 -0.000 -0.062 -0.004 -0.001 0.009 -0.003
0.007 0.005 0.001 -0.006 -0.052 -0.001 -0.003 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1036.74311 2631.02090 683.67241 217.14492 -670.91389 -522.74126
Hartree 1626.75572 3095.80523 1540.21776 225.15107 -541.58314 -442.50134
E(xc) -214.79952 -214.25351 -215.11985 -0.24359 -0.20484 0.11080
Local -3225.36677 -6285.42807 -2801.97908 -443.29128 1200.96410 962.89273
n-local -87.95662 -89.57216 -94.57822 1.31329 -4.38509 -3.23423
augment 13.79840 14.28293 15.36309 -0.29964 1.31234 0.67025
Kinetic 846.62478 844.44227 868.04063 0.01562 14.79769 4.94083
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2567512 -2.7582689 -3.4391038 -0.2096006 -0.0128324 0.1377872
in kB -0.4348244 -0.3682697 -0.4591712 -0.0279848 -0.0017133 0.0183966
external PRESSURE = -0.4207551 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.373E+02 0.604E+02 0.133E+03 -.388E+02 -.607E+02 -.134E+03 0.149E+01 0.177E+00 0.625E+00 0.458E-03 -.251E-03 -.156E-03
-.329E+02 -.678E+02 0.143E+03 0.329E+02 0.676E+02 -.143E+03 0.612E-01 0.253E+00 0.354E+00 0.685E-03 0.134E-03 -.380E-03
-.333E+02 -.206E+03 -.274E+02 0.333E+02 0.206E+03 0.278E+02 0.368E-01 -.469E+00 -.304E+00 0.881E-03 0.445E-03 -.725E-03
0.148E+03 0.141E+03 -.879E+02 -.154E+03 -.144E+03 0.908E+02 0.565E+01 0.229E+01 -.292E+01 0.179E-03 -.351E-03 0.127E-03
-.200E+03 -.187E+02 0.703E+02 0.204E+03 0.226E+02 -.731E+02 -.457E+01 -.392E+01 0.279E+01 0.544E-03 0.809E-04 -.215E-03
0.168E+03 -.147E+03 0.407E+02 -.171E+03 0.152E+03 -.432E+02 0.372E+01 -.523E+01 0.253E+01 0.125E-03 -.198E-03 -.859E-04
0.219E+02 -.837E+01 0.802E+02 -.247E+02 0.774E+01 -.851E+02 0.275E+01 0.593E+00 0.490E+01 0.147E-03 0.437E-04 -.121E-03
0.249E+02 -.716E+02 0.198E+02 -.281E+02 0.760E+02 -.217E+02 0.319E+01 -.438E+01 0.183E+01 0.198E-03 0.994E-04 -.155E-03
-.380E+02 -.405E+02 -.553E+02 0.407E+02 0.412E+02 0.600E+02 -.275E+01 -.710E+00 -.486E+01 0.200E-03 0.612E-04 -.106E-03
0.572E+01 0.760E+02 -.365E+02 -.472E+01 -.811E+02 0.388E+02 -.964E+00 0.512E+01 -.227E+01 0.448E-04 -.931E-04 0.559E-04
0.443E+02 -.119E+02 -.651E+02 -.462E+02 0.154E+02 0.691E+02 0.198E+01 -.345E+01 -.399E+01 0.107E-04 -.570E-04 0.924E-04
0.666E+02 0.319E+02 0.354E+02 -.705E+02 -.325E+02 -.394E+02 0.391E+01 0.543E+00 0.393E+01 -.259E-04 -.777E-04 -.371E-04
0.428E+01 0.424E-02 0.278E+00 -.428E+01 -.447E-02 -.278E+00 0.985E-03 0.488E-03 -.135E-03 -.114E-04 -.172E-05 -.828E-06
-.598E+02 0.297E+02 0.634E+02 0.624E+02 -.323E+02 -.676E+02 -.262E+01 0.255E+01 0.427E+01 0.931E-04 0.389E-04 -.467E-04
-.804E+02 -.216E+02 -.382E+02 0.843E+02 0.233E+02 0.419E+02 -.396E+01 -.181E+01 -.363E+01 0.959E-04 0.141E-04 -.846E-04
0.868E+02 -.500E+01 0.341E+01 -.923E+02 0.375E+01 -.329E+01 0.549E+01 0.124E+01 -.112E+00 -.632E-04 -.555E-04 -.155E-04
0.176E+02 -.733E+02 -.356E+02 -.167E+02 0.780E+02 0.387E+02 -.881E+00 -.469E+01 -.304E+01 0.373E-04 0.438E-04 0.107E-04
0.180E+02 -.318E+02 0.683E+02 -.165E+02 0.329E+02 -.736E+02 -.149E+01 -.107E+01 0.528E+01 0.956E-04 -.761E-06 -.133E-03
-.109E+03 0.214E+03 -.407E+02 0.141E+03 -.229E+03 0.447E+02 -.320E+02 0.151E+02 -.397E+01 0.538E-03 -.393E-03 -.238E-03
-.172E+03 0.147E+03 -.682E+02 0.184E+03 -.166E+03 0.890E+02 -.120E+02 0.200E+02 -.208E+02 0.661E-03 -.159E-03 -.264E-03
0.116E+03 -.284E+02 -.153E+03 -.115E+03 0.193E+02 0.184E+03 -.774E+00 0.913E+01 -.307E+02 0.381E-03 -.564E-03 -.164E-03
-----------------------------------------------------------------------------------------------
0.338E+02 -.313E+02 0.501E+02 0.000E+00 0.568E-13 0.171E-12 -.338E+02 0.313E+02 -.501E+02 0.527E-02 -.124E-02 -.264E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.91502 9.30405 10.13304 0.029522 -0.043200 0.026613
7.49374 11.80152 9.00571 0.011249 0.007352 -0.018966
7.41056 12.95520 9.67404 0.050839 0.062652 0.112795
4.57826 7.43252 11.55575 0.043509 0.015498 -0.010965
8.30303 10.63474 9.49361 -0.113295 -0.037892 0.060218
4.15448 11.44464 10.30637 0.025284 0.014707 -0.019775
6.95798 11.67693 8.05785 -0.040244 -0.034546 0.023416
6.80100 13.79064 9.32439 0.024011 0.005309 -0.028072
7.94840 13.09422 10.62026 -0.052057 0.015304 -0.100541
4.76591 6.44241 11.99230 0.029779 -0.018226 -0.000363
4.19178 8.10574 12.33716 0.025616 0.016817 -0.001054
3.81042 7.33114 10.77096 -0.002077 -0.016518 -0.024427
24.64396 9.99141 9.69208 -0.000484 0.000602 0.000490
8.81052 10.13667 8.64936 0.008226 -0.015491 0.040937
9.06852 10.99196 10.20067 0.029906 -0.048033 0.003248
3.08211 11.19866 10.32808 -0.035319 0.001739 0.003845
4.32488 12.35518 10.89791 0.000829 0.048326 0.022912
4.45381 11.64525 9.26539 -0.022038 -0.003424 -0.022591
5.81856 7.91528 11.02601 -0.037659 0.006008 -0.039218
7.53398 9.64386 10.20463 0.028243 0.023722 -0.028897
4.89960 10.37895 10.88540 -0.003840 -0.000707 0.000394
-----------------------------------------------------------------------------------
total drift: 0.004179 -0.007261 -0.018981
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1480306109 eV
energy without entropy= -112.1538285162 energy(sigma->0) = -112.14996325
d Force = 0.1881251E-03[ 0.110E-04, 0.365E-03] d Energy = 0.2123766E-03-0.243E-04
d Force = 0.4477265E+00[ 0.450E+00, 0.446E+00] d Ewald = 0.4477251E+00 0.131E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 154( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.1866666E-02 (-0.2792418E-01)
number of electron 53.9999993 magnetization 2.0000000
augmentation part 2.4524450 magnetization 0.0439511
free energy = -0.112146164569E+03 energy without entropy= -0.112151962475E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 154( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1912833E-02 (-0.5497694E-03)
number of electron 53.9999993 magnetization 2.0000000
augmentation part 2.4525041 magnetization 0.0440134
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0426
1.0426
free energy = -0.112148077403E+03 energy without entropy= -0.112153875308E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 154( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.7097176E-03 (-0.1394569E-04)
number of electron 53.9999993 magnetization 2.0000001
augmentation part 2.4524474 magnetization 0.0440085
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4318
0.8919 1.9718
free energy = -0.112148787120E+03 energy without entropy= -0.112154585025E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 154( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.3623778E-03 (-0.9356777E-05)
number of electron 53.9999993 magnetization 2.0000001
augmentation part 2.4525503 magnetization 0.0439903
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2804
2.2589 0.9261 0.6563
free energy = -0.112148424742E+03 energy without entropy= -0.112154222648E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 154( 5) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.7478537E-03 (-0.1620864E-05)
number of electron 53.9999993 magnetization 2.0000001
augmentation part 2.4525372 magnetization 0.0439826
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2560
2.3463 1.0283 1.0283 0.6212
free energy = -0.112149172596E+03 energy without entropy= -0.112154970501E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 154( 6) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.1774666E-04 (-0.8521700E-06)
number of electron 53.9999993 magnetization 2.0000001
augmentation part 2.4524752 magnetization 0.0439872
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1993
2.4110 1.1164 1.1164 0.7149 0.6376
free energy = -0.112149154849E+03 energy without entropy= -0.112154952755E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 154( 7) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.5712124E-04 (-0.1274203E-06)
number of electron 53.9999993 magnetization 2.0000001
augmentation part 2.4524931 magnetization 0.0439866
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2204
2.4072 1.2351 1.2351 0.9171 0.9171 0.6107
free energy = -0.112149211971E+03 energy without entropy= -0.112155009876E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 154( 8) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2895648E-04 (-0.1060608E-06)
number of electron 53.9999993 magnetization 2.0000001
augmentation part 2.4525055 magnetization 0.0439853
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2510
2.5608 1.7685 1.1352 0.9883 0.9883 0.7019 0.6142
free energy = -0.112149183014E+03 energy without entropy= -0.112154980919E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 154( 9) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.4935106E-04 (-0.2682349E-07)
number of electron 53.9999993 magnetization 2.0000001
augmentation part 2.4525038 magnetization 0.0439848
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1963
2.5914 1.8560 0.9376 0.9376 1.1219 0.8404 0.6050 0.6806
free energy = -0.112149232365E+03 energy without entropy= -0.112155030271E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 154( 10) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3227874E-05 (-0.1064350E-07)
number of electron 53.9999993 magnetization 2.0000001
augmentation part 2.4525038 magnetization 0.0439848
free energy = -0.112149235593E+03 energy without entropy= -0.112155033498E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9805 2 -59.0207 3 -58.8699 4 -59.4663 5 -59.9665
6 -59.6527 7 -42.2539 8 -42.2599 9 -42.1958 10 -41.7734
11 -41.6795 12 -41.7974 13 -17.6838 14 -41.9909 15 -41.9951
16 -41.8879 17 -41.9002 18 -41.9735 19 -80.3349 20 -80.5075
21 -80.4967
E-fermi : -4.2402 XC(G=0): -0.2655 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5499 1.00000
2 -25.0120 1.00000
3 -24.8332 1.00000
4 -19.5962 1.00000
5 -17.1707 1.00000
6 -16.7831 1.00000
7 -16.5138 1.00000
8 -14.2587 1.00000
9 -12.9421 1.00000
10 -12.1099 1.00000
11 -11.8982 1.00000
12 -11.4905 1.00000
13 -11.0188 1.00000
14 -10.9263 1.00000
15 -10.8265 1.00000
16 -10.4907 1.00000
17 -10.3082 1.00000
18 -9.9230 1.00000
19 -9.2923 1.00000
20 -8.2826 1.00000
21 -7.6077 1.00000
22 -7.5347 1.00000
23 -7.4066 1.00000
24 -7.2523 1.00000
25 -6.8433 1.00000
26 -6.7105 1.00000
27 -6.4657 1.00000
28 -4.4086 1.00000
29 -1.5147 -0.00000
30 -0.5347 -0.00000
31 -0.2730 -0.00000
32 -0.1503 -0.00000
33 -0.0697 -0.00000
34 0.0352 -0.00000
35 0.1673 -0.00000
36 0.2197 -0.00000
37 0.2483 -0.00000
38 0.2984 -0.00000
39 0.3264 -0.00000
40 0.3521 -0.00000
41 0.3779 -0.00000
42 0.3988 -0.00000
43 0.4187 -0.00000
44 0.4757 -0.00000
45 0.5046 -0.00000
46 0.5224 -0.00000
47 0.5546 -0.00000
48 0.5700 -0.00000
49 0.6170 -0.00000
50 0.6505 -0.00000
51 0.6781 -0.00000
52 0.6890 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4327 1.00000
2 -24.8886 1.00000
3 -24.7292 1.00000
4 -19.5833 1.00000
5 -17.1356 1.00000
6 -16.7549 1.00000
7 -16.4876 1.00000
8 -14.2180 1.00000
9 -12.8586 1.00000
10 -12.0663 1.00000
11 -11.8569 1.00000
12 -11.4262 1.00000
13 -10.9497 1.00000
14 -10.8804 1.00000
15 -10.7977 1.00000
16 -10.4613 1.00000
17 -10.2880 1.00000
18 -9.9021 1.00000
19 -9.2243 1.00000
20 -7.9986 1.00000
21 -7.5239 1.00000
22 -7.2609 1.00000
23 -7.1727 1.00000
24 -6.8078 1.00000
25 -6.6031 1.00000
26 -6.4018 1.00000
27 -2.7769 -0.00000
28 -1.4240 -0.00000
29 -0.4724 -0.00000
30 -0.2079 -0.00000
31 -0.1041 -0.00000
32 0.0258 -0.00000
33 0.1076 -0.00000
34 0.2045 -0.00000
35 0.2828 -0.00000
36 0.3080 -0.00000
37 0.3811 -0.00000
38 0.3975 -0.00000
39 0.4364 -0.00000
40 0.4810 -0.00000
41 0.4885 -0.00000
42 0.5147 -0.00000
43 0.5226 -0.00000
44 0.5593 -0.00000
45 0.5726 -0.00000
46 0.6245 -0.00000
47 0.6503 -0.00000
48 0.6772 -0.00000
49 0.7189 -0.00000
50 0.7324 -0.00000
51 0.7396 -0.00000
52 0.7849 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.680 27.464 -0.000 -0.003 0.002 -0.000 -0.005 0.004
27.464 38.333 -0.000 -0.004 0.003 -0.000 -0.007 0.006
-0.000 -0.000 4.364 0.000 -0.000 8.141 0.000 -0.000
-0.003 -0.004 0.000 4.368 0.002 0.000 8.149 0.003
0.002 0.003 -0.000 0.002 4.364 -0.000 0.003 8.141
-0.000 -0.000 8.141 0.000 -0.000 15.198 0.001 -0.001
-0.005 -0.007 0.000 8.149 0.003 0.001 15.212 0.006
0.004 0.006 -0.000 0.003 8.141 -0.001 0.006 15.198
pseudopotential strength for first ion, spin component: 2
19.611 27.368 0.002 0.020 0.009 0.004 0.037 0.018
27.368 38.200 0.003 0.028 0.013 0.006 0.052 0.024
0.002 0.003 4.339 -0.001 -0.001 8.096 -0.002 -0.002
0.020 0.028 -0.001 4.329 -0.003 -0.002 8.077 -0.006
0.009 0.013 -0.001 -0.003 4.340 -0.002 -0.006 8.097
0.004 0.006 8.096 -0.002 -0.002 15.114 -0.004 -0.004
0.037 0.052 -0.002 8.077 -0.006 -0.004 15.080 -0.011
0.018 0.024 -0.002 -0.006 8.097 -0.004 -0.011 15.116
total augmentation occupancy for first ion, spin component: 1
10.085 -5.261 0.058 2.896 0.865 -0.009 -1.044 -0.306
-5.261 3.069 -0.035 -1.946 -0.607 0.001 0.617 0.187
0.058 -0.035 5.095 -0.461 -0.303 -1.637 0.176 0.133
2.896 -1.946 -0.461 3.138 -0.772 0.175 -0.831 0.308
0.865 -0.607 -0.303 -0.772 5.465 0.133 0.309 -1.782
-0.009 0.001 -1.637 0.175 0.133 0.550 -0.064 -0.052
-1.044 0.617 0.176 -0.831 0.309 -0.064 0.258 -0.113
-0.306 0.187 0.133 0.308 -1.782 -0.052 -0.113 0.607
total augmentation occupancy for first ion, spin component: 2
0.595 -0.402 0.012 0.039 0.008 -0.001 0.021 0.007
-0.402 0.372 -0.034 -0.304 -0.092 0.003 0.015 0.005
0.012 -0.034 0.112 0.044 0.014 -0.044 -0.000 0.001
0.039 -0.304 0.044 0.620 0.157 0.001 -0.062 -0.006
0.008 -0.092 0.014 0.157 0.163 0.001 -0.004 -0.052
-0.001 0.003 -0.044 0.001 0.001 0.017 -0.001 -0.001
0.021 0.015 -0.000 -0.062 -0.004 -0.001 0.009 -0.003
0.007 0.005 0.001 -0.006 -0.052 -0.001 -0.003 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1035.49930 2633.35263 682.39506 218.93502 -671.34397 -522.01086
Hartree 1626.13007 3097.04921 1539.28837 226.04560 -541.24404 -442.00080
E(xc) -214.81030 -214.26023 -215.13296 -0.24128 -0.20619 0.11112
Local -3223.56014 -6288.87175 -2799.79816 -445.88632 1200.90002 961.66737
n-local -88.02981 -89.59744 -94.60413 1.33523 -4.39008 -3.22900
augment 13.80980 14.28099 15.36686 -0.30294 1.31434 0.67032
Kinetic 846.77653 844.37172 868.14866 -0.06843 14.83864 4.92572
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2404036 -2.7307226 -3.3921573 -0.1831234 -0.1312853 0.1338660
in kB -0.4326418 -0.3645918 -0.4529031 -0.0244497 -0.0175285 0.0178731
external PRESSURE = -0.4167122 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.373E+02 0.601E+02 0.133E+03 -.388E+02 -.604E+02 -.134E+03 0.148E+01 0.249E+00 0.646E+00 0.474E-03 -.898E-03 0.382E-03
-.324E+02 -.678E+02 0.143E+03 0.324E+02 0.676E+02 -.143E+03 0.781E-01 0.276E+00 0.348E+00 0.130E-03 -.418E-03 0.524E-04
-.337E+02 -.206E+03 -.271E+02 0.337E+02 0.206E+03 0.275E+02 0.177E-01 -.491E+00 -.318E+00 0.216E-03 -.498E-04 0.462E-04
0.148E+03 0.142E+03 -.883E+02 -.154E+03 -.144E+03 0.912E+02 0.565E+01 0.230E+01 -.293E+01 0.687E-03 -.345E-03 0.270E-03
-.200E+03 -.191E+02 0.701E+02 0.204E+03 0.230E+02 -.728E+02 -.453E+01 -.395E+01 0.278E+01 0.159E-04 -.721E-03 0.429E-03
0.167E+03 -.147E+03 0.407E+02 -.171E+03 0.152E+03 -.432E+02 0.370E+01 -.523E+01 0.253E+01 0.392E-03 -.562E-03 -.177E-04
0.219E+02 -.840E+01 0.803E+02 -.247E+02 0.777E+01 -.851E+02 0.275E+01 0.590E+00 0.491E+01 0.182E-04 -.736E-04 -.273E-04
0.248E+02 -.716E+02 0.199E+02 -.280E+02 0.760E+02 -.218E+02 0.319E+01 -.439E+01 0.184E+01 0.794E-04 0.516E-04 -.480E-04
-.381E+02 -.405E+02 -.553E+02 0.408E+02 0.412E+02 0.601E+02 -.277E+01 -.715E+00 -.487E+01 0.902E-04 -.279E-04 0.563E-04
0.561E+01 0.760E+02 -.366E+02 -.461E+01 -.811E+02 0.389E+02 -.971E+00 0.512E+01 -.227E+01 0.168E-03 -.418E-04 0.445E-04
0.442E+02 -.120E+02 -.651E+02 -.462E+02 0.154E+02 0.691E+02 0.198E+01 -.345E+01 -.399E+01 0.172E-03 -.121E-03 0.579E-04
0.667E+02 0.320E+02 0.353E+02 -.706E+02 -.326E+02 -.393E+02 0.392E+01 0.552E+00 0.392E+01 0.122E-03 -.107E-03 0.396E-04
0.428E+01 0.410E-02 0.278E+00 -.428E+01 -.432E-02 -.278E+00 0.976E-03 0.485E-03 -.134E-03 -.186E-04 -.617E-05 0.863E-06
-.599E+02 0.296E+02 0.633E+02 0.625E+02 -.322E+02 -.675E+02 -.263E+01 0.254E+01 0.425E+01 -.268E-04 -.120E-03 0.998E-04
-.803E+02 -.215E+02 -.383E+02 0.842E+02 0.233E+02 0.419E+02 -.394E+01 -.179E+01 -.361E+01 -.113E-04 -.143E-03 0.946E-04
0.867E+02 -.506E+01 0.326E+01 -.922E+02 0.384E+01 -.314E+01 0.548E+01 0.123E+01 -.123E+00 0.806E-04 -.132E-03 0.117E-04
0.175E+02 -.732E+02 -.356E+02 -.166E+02 0.780E+02 0.386E+02 -.885E+00 -.468E+01 -.304E+01 0.761E-04 -.132E-03 0.943E-05
0.181E+02 -.318E+02 0.684E+02 -.166E+02 0.328E+02 -.737E+02 -.148E+01 -.107E+01 0.529E+01 0.787E-04 -.140E-03 0.119E-04
-.109E+03 0.214E+03 -.399E+02 0.141E+03 -.229E+03 0.437E+02 -.320E+02 0.151E+02 -.384E+01 0.139E-02 -.697E-03 0.998E-03
-.172E+03 0.147E+03 -.682E+02 0.184E+03 -.167E+03 0.891E+02 -.120E+02 0.201E+02 -.208E+02 0.709E-04 -.136E-02 0.970E-03
0.116E+03 -.282E+02 -.153E+03 -.115E+03 0.190E+02 0.184E+03 -.830E+00 0.916E+01 -.307E+02 0.947E-03 -.134E-02 0.226E-03
-----------------------------------------------------------------------------------------------
0.338E+02 -.314E+02 0.500E+02 0.284E-13 0.249E-13 -.284E-13 -.338E+02 0.314E+02 -.500E+02 0.515E-02 -.739E-02 0.371E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.91394 9.30231 10.13183 0.016381 0.012975 0.025262
7.49294 11.80130 9.00701 0.010832 0.063100 -0.003868
7.41414 12.95756 9.67265 0.033373 0.012374 0.065446
4.57902 7.43096 11.55535 0.009231 0.002328 0.004255
8.30044 10.63500 9.49581 -0.025124 -0.033155 0.060432
4.15345 11.44464 10.30635 -0.008030 0.030189 -0.010905
6.95803 11.67736 8.05899 -0.051419 -0.039059 0.017080
6.80625 13.79288 9.32144 0.017483 0.020496 -0.033858
7.95256 13.09697 10.61692 -0.031790 0.020965 -0.063342
4.76808 6.44169 11.99286 0.030158 -0.023674 0.001653
4.19332 8.10450 12.33656 0.021202 0.020970 0.005545
3.80966 7.32793 10.77259 -0.009572 -0.018643 -0.029735
24.64388 9.99152 9.69222 -0.000345 0.000717 0.000408
8.81093 10.13780 8.65202 -0.001026 -0.006097 0.047156
9.06698 10.99230 10.20402 -0.003257 -0.056483 -0.020664
3.07998 11.19966 10.33023 -0.010409 0.007124 0.002694
4.32519 12.35553 10.89802 -0.000587 0.037541 0.009356
4.45032 11.64458 9.26457 -0.018556 -0.001422 -0.022247
5.81602 7.91389 11.02291 0.009598 0.004637 -0.039974
7.53320 9.64345 10.20400 -0.018052 -0.010553 -0.004299
4.89819 10.37916 10.88463 0.029911 -0.044333 -0.010396
-----------------------------------------------------------------------------------
total drift: 0.001229 -0.009669 -0.017247
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1492355930 eV
energy without entropy= -112.1550334984 energy(sigma->0) = -112.15116823
d Force = 0.1190691E-02[ 0.878E-03, 0.150E-02] d Energy = 0.1204982E-02-0.143E-04
d Force = 0.1893965E+00[ 0.194E+00, 0.185E+00] d Ewald = 0.1893943E+00 0.221E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001205 1 .order -0.001191 -0.001504 -0.000878
(g-gl).g = 0.376E-02 g.g = 0.391E-02 gl.gl = 0.457E-02
g(Force) = 0.391E-02 g(Stress)= 0.000E+00 ortho = 0.524E-04
gamma = 0.82114
trial = 0.38066
opt step = 0.91442 (harmonic = 0.91442) maximal distance =0.01259734
next E = -112.149837 (d E = -0.00181)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 155( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.3982116E-02 (-0.5491620E-01)
number of electron 53.9999997 magnetization 2.0000001
augmentation part 2.4537208 magnetization 0.0439301
free energy = -0.112145250249E+03 energy without entropy= -0.112151048155E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 155( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2894380E-02 (-0.1081735E-02)
number of electron 53.9999997 magnetization 2.0000001
augmentation part 2.4538366 magnetization 0.0440163
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0397
1.0397
free energy = -0.112148144630E+03 energy without entropy= -0.112153942535E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 155( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1005860E-02 (-0.2745464E-04)
number of electron 53.9999997 magnetization 2.0000001
augmentation part 2.4537366 magnetization 0.0440116
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4315
0.8928 1.9702
free energy = -0.112149150489E+03 energy without entropy= -0.112154948395E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 155( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.5064547E-03 (-0.1837683E-04)
number of electron 53.9999997 magnetization 2.0000001
augmentation part 2.4538727 magnetization 0.0439856
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2801
2.2554 0.9273 0.6576
free energy = -0.112148644034E+03 energy without entropy= -0.112154441940E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 155( 5) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1069688E-02 (-0.3304553E-05)
number of electron 53.9999997 magnetization 2.0000001
augmentation part 2.4538579 magnetization 0.0439757
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2524
2.3481 1.0208 1.0208 0.6199
free energy = -0.112149713723E+03 energy without entropy= -0.112155511628E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 155( 6) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.1998434E-04 (-0.1416238E-05)
number of electron 53.9999997 magnetization 2.0000001
augmentation part 2.4537800 magnetization 0.0439817
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2001
2.4107 1.1182 1.1182 0.7191 0.6343
free energy = -0.112149693738E+03 energy without entropy= -0.112155491644E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 155( 7) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.7882911E-04 (-0.2043572E-06)
number of electron 53.9999997 magnetization 2.0000001
augmentation part 2.4538021 magnetization 0.0439810
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2320
2.4087 1.2582 1.2582 0.9289 0.9289 0.6089
free energy = -0.112149772568E+03 energy without entropy= -0.112155570473E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 155( 8) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2211765E-04 (-0.1892796E-06)
number of electron 53.9999997 magnetization 2.0000001
augmentation part 2.4538158 magnetization 0.0439783
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2522
2.5722 1.8404 1.0906 0.9810 0.9810 0.6885 0.6119
free energy = -0.112149750450E+03 energy without entropy= -0.112155548355E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 155( 9) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.6519912E-04 (-0.4467500E-07)
number of electron 53.9999997 magnetization 2.0000001
augmentation part 2.4538160 magnetization 0.0439777
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1971
2.5920 1.8693 0.9269 0.9269 1.0734 0.8978 0.6061 0.6842
free energy = -0.112149815649E+03 energy without entropy= -0.112155613554E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 155( 10) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3100976E-05 (-0.2128193E-07)
number of electron 53.9999997 magnetization 2.0000001
augmentation part 2.4538160 magnetization 0.0439777
free energy = -0.112149818750E+03 energy without entropy= -0.112155616655E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9897 2 -59.0175 3 -58.8653 4 -59.4703 5 -59.9650
6 -59.6500 7 -42.2557 8 -42.2620 9 -42.2090 10 -41.7769
11 -41.6835 12 -41.8006 13 -17.7172 14 -41.9759 15 -41.9707
16 -41.8705 17 -41.8875 18 -41.9696 19 -80.3532 20 -80.5147
21 -80.4922
E-fermi : -4.2441 XC(G=0): -0.2670 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5628 1.00000
2 -25.0227 1.00000
3 -24.8597 1.00000
4 -19.5942 1.00000
5 -17.1715 1.00000
6 -16.7733 1.00000
7 -16.5186 1.00000
8 -14.2665 1.00000
9 -12.9478 1.00000
10 -12.1136 1.00000
11 -11.9010 1.00000
12 -11.5011 1.00000
13 -11.0255 1.00000
14 -10.9278 1.00000
15 -10.8213 1.00000
16 -10.5035 1.00000
17 -10.3202 1.00000
18 -9.9204 1.00000
19 -9.2973 1.00000
20 -8.2803 1.00000
21 -7.6023 1.00000
22 -7.5344 1.00000
23 -7.3992 1.00000
24 -7.2532 1.00000
25 -6.8399 1.00000
26 -6.7132 1.00000
27 -6.4632 1.00000
28 -4.4125 1.00000
29 -1.5148 -0.00000
30 -0.5316 -0.00000
31 -0.2713 -0.00000
32 -0.1497 -0.00000
33 -0.0669 -0.00000
34 0.0335 -0.00000
35 0.1688 -0.00000
36 0.2197 -0.00000
37 0.2466 -0.00000
38 0.2982 -0.00000
39 0.3252 -0.00000
40 0.3508 -0.00000
41 0.3769 -0.00000
42 0.3984 -0.00000
43 0.4191 -0.00000
44 0.4765 -0.00000
45 0.5042 -0.00000
46 0.5209 -0.00000
47 0.5516 -0.00000
48 0.5677 -0.00000
49 0.6157 -0.00000
50 0.6480 -0.00000
51 0.6770 -0.00000
52 0.6888 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4459 1.00000
2 -24.8994 1.00000
3 -24.7552 1.00000
4 -19.5812 1.00000
5 -17.1360 1.00000
6 -16.7448 1.00000
7 -16.4923 1.00000
8 -14.2254 1.00000
9 -12.8649 1.00000
10 -12.0691 1.00000
11 -11.8597 1.00000
12 -11.4366 1.00000
13 -10.9559 1.00000
14 -10.8824 1.00000
15 -10.7927 1.00000
16 -10.4737 1.00000
17 -10.3001 1.00000
18 -9.8993 1.00000
19 -9.2296 1.00000
20 -7.9960 1.00000
21 -7.5182 1.00000
22 -7.2534 1.00000
23 -7.1732 1.00000
24 -6.8049 1.00000
25 -6.6056 1.00000
26 -6.3999 1.00000
27 -2.7814 -0.00000
28 -1.4243 -0.00000
29 -0.4689 -0.00000
30 -0.2058 -0.00000
31 -0.1036 -0.00000
32 0.0293 -0.00000
33 0.1054 -0.00000
34 0.2045 -0.00000
35 0.2785 -0.00000
36 0.3067 -0.00000
37 0.3810 -0.00000
38 0.3956 -0.00000
39 0.4342 -0.00000
40 0.4803 -0.00000
41 0.4860 -0.00000
42 0.5140 -0.00000
43 0.5210 -0.00000
44 0.5562 -0.00000
45 0.5711 -0.00000
46 0.6214 -0.00000
47 0.6476 -0.00000
48 0.6758 -0.00000
49 0.7149 -0.00000
50 0.7276 -0.00000
51 0.7385 -0.00000
52 0.7833 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.681 27.466 -0.000 -0.003 0.002 -0.001 -0.005 0.004
27.466 38.335 -0.000 -0.004 0.003 -0.001 -0.007 0.006
-0.000 -0.000 4.364 0.000 -0.000 8.141 0.000 -0.000
-0.003 -0.004 0.000 4.368 0.002 0.000 8.149 0.003
0.002 0.003 -0.000 0.002 4.364 -0.000 0.003 8.141
-0.001 -0.001 8.141 0.000 -0.000 15.198 0.000 -0.001
-0.005 -0.007 0.000 8.149 0.003 0.000 15.212 0.006
0.004 0.006 -0.000 0.003 8.141 -0.001 0.006 15.198
pseudopotential strength for first ion, spin component: 2
19.611 27.370 0.002 0.020 0.009 0.004 0.038 0.018
27.370 38.202 0.003 0.028 0.013 0.005 0.052 0.025
0.002 0.003 4.339 -0.001 -0.001 8.096 -0.002 -0.002
0.020 0.028 -0.001 4.329 -0.003 -0.002 8.077 -0.006
0.009 0.013 -0.001 -0.003 4.340 -0.002 -0.006 8.097
0.004 0.005 8.096 -0.002 -0.002 15.115 -0.005 -0.004
0.038 0.052 -0.002 8.077 -0.006 -0.005 15.080 -0.011
0.018 0.025 -0.002 -0.006 8.097 -0.004 -0.011 15.116
total augmentation occupancy for first ion, spin component: 1
10.068 -5.251 0.024 2.894 0.869 0.004 -1.043 -0.307
-5.251 3.065 -0.014 -1.945 -0.610 -0.007 0.616 0.188
0.024 -0.014 5.101 -0.475 -0.287 -1.640 0.181 0.127
2.894 -1.945 -0.475 3.133 -0.765 0.180 -0.829 0.305
0.869 -0.610 -0.287 -0.765 5.442 0.127 0.307 -1.774
0.004 -0.007 -1.640 0.180 0.127 0.551 -0.066 -0.050
-1.043 0.616 0.181 -0.829 0.307 -0.066 0.257 -0.112
-0.307 0.188 0.127 0.305 -1.774 -0.050 -0.112 0.604
total augmentation occupancy for first ion, spin component: 2
0.595 -0.402 0.011 0.039 0.008 -0.000 0.021 0.007
-0.402 0.372 -0.034 -0.304 -0.092 0.003 0.015 0.005
0.011 -0.034 0.112 0.043 0.014 -0.044 0.000 0.001
0.039 -0.304 0.043 0.619 0.157 0.001 -0.062 -0.006
0.008 -0.092 0.014 0.157 0.162 0.001 -0.004 -0.052
-0.000 0.003 -0.044 0.001 0.001 0.017 -0.001 -0.001
0.021 0.015 0.000 -0.062 -0.004 -0.001 0.009 -0.003
0.007 0.005 0.001 -0.006 -0.052 -0.001 -0.003 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1033.75161 2636.60234 680.61231 221.44998 -671.95420 -520.98648
Hartree 1625.24931 3098.78079 1537.98942 227.30124 -540.77030 -441.29708
E(xc) -214.82499 -214.26920 -215.15087 -0.23802 -0.20811 0.11159
Local -3221.01960 -6293.66861 -2796.75230 -449.53094 1200.81797 959.94667
n-local -88.12563 -89.62560 -94.63879 1.36573 -4.40011 -3.21745
augment 13.82588 14.27828 15.37238 -0.30754 1.31708 0.67040
Kinetic 846.98775 844.27144 868.29840 -0.18622 14.89560 4.90456
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2115244 -2.6864125 -3.3253104 -0.1457750 -0.3020744 0.1322241
in kB -0.4287860 -0.3586758 -0.4439781 -0.0194631 -0.0403314 0.0176539
external PRESSURE = -0.4104799 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.374E+02 0.597E+02 0.133E+03 -.388E+02 -.600E+02 -.134E+03 0.149E+01 0.356E+00 0.678E+00 0.534E-03 -.125E-02 0.599E-03
-.318E+02 -.678E+02 0.142E+03 0.317E+02 0.677E+02 -.142E+03 0.102E+00 0.309E+00 0.338E+00 0.803E-04 -.639E-03 0.190E-03
-.341E+02 -.205E+03 -.266E+02 0.341E+02 0.206E+03 0.270E+02 -.865E-02 -.520E+00 -.337E+00 0.208E-03 -.179E-03 0.146E-03
0.148E+03 0.142E+03 -.888E+02 -.154E+03 -.144E+03 0.918E+02 0.565E+01 0.231E+01 -.296E+01 0.950E-03 -.503E-03 0.377E-03
-.200E+03 -.195E+02 0.697E+02 0.204E+03 0.235E+02 -.724E+02 -.447E+01 -.398E+01 0.278E+01 -.772E-04 -.102E-02 0.645E-03
0.167E+03 -.147E+03 0.407E+02 -.171E+03 0.153E+03 -.432E+02 0.367E+01 -.523E+01 0.254E+01 0.587E-03 -.877E-03 0.533E-04
0.219E+02 -.843E+01 0.803E+02 -.247E+02 0.780E+01 -.852E+02 0.275E+01 0.585E+00 0.492E+01 0.805E-06 -.121E-03 -.420E-05
0.247E+02 -.716E+02 0.201E+02 -.279E+02 0.761E+02 -.220E+02 0.319E+01 -.439E+01 0.186E+01 0.914E-04 0.444E-04 -.423E-04
-.383E+02 -.405E+02 -.552E+02 0.410E+02 0.413E+02 0.601E+02 -.279E+01 -.722E+00 -.489E+01 0.972E-04 -.601E-04 0.928E-04
0.546E+01 0.760E+02 -.368E+02 -.444E+01 -.811E+02 0.391E+02 -.981E+00 0.512E+01 -.228E+01 0.242E-03 -.391E-04 0.495E-04
0.442E+02 -.120E+02 -.652E+02 -.461E+02 0.155E+02 0.692E+02 0.198E+01 -.346E+01 -.399E+01 0.257E-03 -.178E-03 0.649E-04
0.668E+02 0.321E+02 0.352E+02 -.708E+02 -.327E+02 -.391E+02 0.393E+01 0.564E+00 0.391E+01 0.200E-03 -.147E-03 0.718E-04
0.428E+01 0.389E-02 0.278E+00 -.428E+01 -.410E-02 -.278E+00 0.963E-03 0.476E-03 -.134E-03 -.284E-04 -.936E-05 0.127E-05
-.601E+02 0.295E+02 0.631E+02 0.628E+02 -.320E+02 -.673E+02 -.265E+01 0.253E+01 0.423E+01 -.710E-04 -.183E-03 0.166E-03
-.802E+02 -.215E+02 -.384E+02 0.840E+02 0.232E+02 0.419E+02 -.392E+01 -.178E+01 -.359E+01 -.473E-04 -.214E-03 0.151E-03
0.866E+02 -.516E+01 0.307E+01 -.921E+02 0.395E+01 -.293E+01 0.546E+01 0.122E+01 -.138E+00 0.125E-03 -.193E-03 0.234E-04
0.174E+02 -.732E+02 -.356E+02 -.165E+02 0.779E+02 0.386E+02 -.892E+00 -.467E+01 -.303E+01 0.107E-03 -.204E-03 0.227E-04
0.182E+02 -.317E+02 0.684E+02 -.167E+02 0.328E+02 -.737E+02 -.146E+01 -.106E+01 0.530E+01 0.103E-03 -.210E-03 0.352E-04
-.109E+03 0.214E+03 -.388E+02 0.141E+03 -.229E+03 0.424E+02 -.320E+02 0.151E+02 -.367E+01 0.184E-02 -.114E-02 0.149E-02
-.171E+03 0.147E+03 -.683E+02 0.183E+03 -.168E+03 0.892E+02 -.120E+02 0.202E+02 -.208E+02 -.205E-04 -.198E-02 0.146E-02
0.115E+03 -.279E+02 -.153E+03 -.114E+03 0.186E+02 0.184E+03 -.908E+00 0.920E+01 -.306E+02 0.132E-02 -.191E-02 0.440E-03
-----------------------------------------------------------------------------------------------
0.338E+02 -.316E+02 0.498E+02 -.284E-13 0.284E-13 0.853E-13 -.338E+02 0.317E+02 -.498E+02 0.649E-02 -.110E-01 0.603E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.91242 9.29986 10.13015 -0.000286 0.098286 0.024471
7.49182 11.80098 9.00884 0.010411 0.142006 0.017041
7.41917 12.96088 9.67071 0.008296 -0.058735 -0.000452
4.58008 7.42876 11.55477 -0.038563 -0.014276 0.025028
8.29680 10.63537 9.49889 0.098449 -0.027919 0.058359
4.15201 11.44464 10.30633 -0.054673 0.051799 0.001207
6.95810 11.67796 8.06059 -0.067097 -0.045719 0.008111
6.81360 13.79603 9.31731 0.008291 0.041196 -0.041954
7.95839 13.10082 10.61223 -0.003165 0.028447 -0.010896
4.77112 6.44067 11.99364 0.030734 -0.031658 0.004398
4.19548 8.10277 12.33571 0.015014 0.026425 0.014735
3.80859 7.32343 10.77487 -0.020014 -0.022004 -0.036942
24.64376 9.99167 9.69241 -0.000219 0.000454 0.000259
8.81151 10.13939 8.65573 -0.014312 0.006725 0.056040
9.06482 10.99277 10.20873 -0.049410 -0.068541 -0.053764
3.07698 11.20106 10.33324 0.024460 0.014269 0.000917
4.32563 12.35602 10.89817 -0.002737 0.021961 -0.009752
4.44542 11.64364 9.26341 -0.013695 0.000980 -0.021443
5.81246 7.91193 11.01858 0.075368 0.001850 -0.041102
7.53212 9.64286 10.20312 -0.083266 -0.059747 0.030367
4.89622 10.37944 10.88355 0.076413 -0.105798 -0.024628
-----------------------------------------------------------------------------------
total drift: -0.001497 -0.004290 -0.014117
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1498187500 eV
energy without entropy= -112.1556166554 energy(sigma->0) = -112.15175139
d Force = 0.5980427E-03[-0.346E-04, 0.123E-02] d Energy = 0.5831570E-03 0.149E-04
d Force = 0.2807227E+00[ 0.290E+00, 0.272E+00] d Ewald = 0.2807168E+00 0.593E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 156( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.1297893E-02 (-0.1633141E-01)
number of electron 53.9999998 magnetization 2.0000001
augmentation part 2.4541816 magnetization 0.0439104
free energy = -0.112148517756E+03 energy without entropy= -0.112154315662E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 156( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1368516E-02 (-0.3101659E-03)
number of electron 53.9999998 magnetization 2.0000001
augmentation part 2.4541651 magnetization 0.0439166
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0127
1.0127
free energy = -0.112149886272E+03 energy without entropy= -0.112155684177E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 156( 3) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.5631083E-03 (-0.9443029E-05)
number of electron 53.9999998 magnetization 2.0000001
augmentation part 2.4541825 magnetization 0.0438959
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3422
0.8675 1.8169
free energy = -0.112150449380E+03 energy without entropy= -0.112156247286E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 156( 4) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.2520637E-03 (-0.4984364E-05)
number of electron 53.9999998 magnetization 2.0000001
augmentation part 2.4541959 magnetization 0.0438799
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2772
2.2297 0.9439 0.6579
free energy = -0.112150197317E+03 energy without entropy= -0.112155995222E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 156( 5) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.5209113E-03 (-0.7783769E-06)
number of electron 53.9999998 magnetization 2.0000001
augmentation part 2.4541938 magnetization 0.0438744
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2818
2.3352 1.0850 1.0850 0.6220
free energy = -0.112150718228E+03 energy without entropy= -0.112156516133E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 156( 6) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) : 0.1806925E-04 (-0.4981364E-06)
number of electron 53.9999998 magnetization 2.0000001
augmentation part 2.4541942 magnetization 0.0438744
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2128
2.4063 1.1676 1.1676 0.6759 0.6466
free energy = -0.112150700159E+03 energy without entropy= -0.112156498064E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 156( 7) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3823596E-04 (-0.7738893E-07)
number of electron 53.9999998 magnetization 2.0000001
augmentation part 2.4541922 magnetization 0.0438741
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2236
2.3969 1.2029 1.2029 0.9603 0.9603 0.6184
free energy = -0.112150738395E+03 energy without entropy= -0.112156536300E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 156( 8) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) : 0.1211740E-04 (-0.6325640E-07)
number of electron 53.9999998 magnetization 2.0000001
augmentation part 2.4541902 magnetization 0.0438733
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2385
2.5158 1.5031 1.3158 1.0005 1.0005 0.6222 0.7120
free energy = -0.112150726277E+03 energy without entropy= -0.112156524183E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 156( 9) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3115091E-04 (-0.1686257E-07)
number of electron 53.9999998 magnetization 2.0000001
augmentation part 2.4541911 magnetization 0.0438730
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1957
2.5457 1.6651 1.3359 0.9217 0.9217 0.8712 0.6159 0.6883
free energy = -0.112150757428E+03 energy without entropy= -0.112156555334E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 156( 10) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3685767E-05 (-0.3324613E-08)
number of electron 53.9999998 magnetization 2.0000001
augmentation part 2.4541911 magnetization 0.0438730
free energy = -0.112150761114E+03 energy without entropy= -0.112156559019E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9869 2 -59.0154 3 -58.8618 4 -59.4710 5 -59.9629
6 -59.6529 7 -42.2521 8 -42.2556 9 -42.2170 10 -41.7771
11 -41.6861 12 -41.7995 13 -17.5766 14 -41.9735 15 -41.9727
16 -41.8721 17 -41.8881 18 -41.9701 19 -80.3543 20 -80.5155
21 -80.4912
E-fermi : -4.2402 XC(G=0): -0.2656 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5635 1.00000
2 -25.0219 1.00000
3 -24.8604 1.00000
4 -19.5956 1.00000
5 -17.1737 1.00000
6 -16.7741 1.00000
7 -16.5193 1.00000
8 -14.2657 1.00000
9 -12.9481 1.00000
10 -12.1130 1.00000
11 -11.8991 1.00000
12 -11.5018 1.00000
13 -11.0268 1.00000
14 -10.9278 1.00000
15 -10.8193 1.00000
16 -10.5056 1.00000
17 -10.3218 1.00000
18 -9.9217 1.00000
19 -9.2980 1.00000
20 -8.2791 1.00000
21 -7.6007 1.00000
22 -7.5344 1.00000
23 -7.3998 1.00000
24 -7.2535 1.00000
25 -6.8434 1.00000
26 -6.7141 1.00000
27 -6.4638 1.00000
28 -4.4085 1.00000
29 -1.5072 -0.00000
30 -0.5356 -0.00000
31 -0.2749 -0.00000
32 -0.1542 -0.00000
33 -0.0693 -0.00000
34 0.0357 -0.00000
35 0.1693 -0.00000
36 0.2197 -0.00000
37 0.2511 -0.00000
38 0.2960 -0.00000
39 0.3277 -0.00000
40 0.3540 -0.00000
41 0.3764 -0.00000
42 0.4013 -0.00000
43 0.4144 -0.00000
44 0.4747 -0.00000
45 0.5053 -0.00000
46 0.5217 -0.00000
47 0.5556 -0.00000
48 0.5779 -0.00000
49 0.6193 -0.00000
50 0.6548 -0.00000
51 0.6751 -0.00000
52 0.6894 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4467 1.00000
2 -24.8989 1.00000
3 -24.7558 1.00000
4 -19.5827 1.00000
5 -17.1381 1.00000
6 -16.7457 1.00000
7 -16.4929 1.00000
8 -14.2247 1.00000
9 -12.8655 1.00000
10 -12.0682 1.00000
11 -11.8579 1.00000
12 -11.4373 1.00000
13 -10.9577 1.00000
14 -10.8821 1.00000
15 -10.7909 1.00000
16 -10.4759 1.00000
17 -10.3017 1.00000
18 -9.9005 1.00000
19 -9.2301 1.00000
20 -7.9946 1.00000
21 -7.5172 1.00000
22 -7.2540 1.00000
23 -7.1739 1.00000
24 -6.8086 1.00000
25 -6.6065 1.00000
26 -6.4005 1.00000
27 -2.7763 -0.00000
28 -1.4168 -0.00000
29 -0.4744 -0.00000
30 -0.2099 -0.00000
31 -0.1084 -0.00000
32 0.0262 -0.00000
33 0.1081 -0.00000
34 0.2031 -0.00000
35 0.2853 -0.00000
36 0.3054 -0.00000
37 0.3770 -0.00000
38 0.3942 -0.00000
39 0.4397 -0.00000
40 0.4798 -0.00000
41 0.4889 -0.00000
42 0.5160 -0.00000
43 0.5222 -0.00000
44 0.5609 -0.00000
45 0.5716 -0.00000
46 0.6260 -0.00000
47 0.6476 -0.00000
48 0.6795 -0.00000
49 0.7219 -0.00000
50 0.7308 -0.00000
51 0.7394 -0.00000
52 0.7825 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.681 27.465 -0.000 -0.003 0.002 -0.001 -0.005 0.005
27.465 38.334 -0.000 -0.004 0.003 -0.001 -0.007 0.006
-0.000 -0.000 4.364 0.000 -0.000 8.141 0.000 -0.000
-0.003 -0.004 0.000 4.368 0.002 0.000 8.149 0.003
0.002 0.003 -0.000 0.002 4.364 -0.000 0.003 8.141
-0.001 -0.001 8.141 0.000 -0.000 15.199 0.000 -0.001
-0.005 -0.007 0.000 8.149 0.003 0.000 15.213 0.006
0.005 0.006 -0.000 0.003 8.141 -0.001 0.006 15.198
pseudopotential strength for first ion, spin component: 2
19.611 27.369 0.002 0.020 0.009 0.004 0.038 0.018
27.369 38.201 0.003 0.028 0.013 0.005 0.052 0.025
0.002 0.003 4.339 -0.001 -0.001 8.096 -0.002 -0.002
0.020 0.028 -0.001 4.329 -0.003 -0.002 8.077 -0.006
0.009 0.013 -0.001 -0.003 4.340 -0.002 -0.006 8.097
0.004 0.005 8.096 -0.002 -0.002 15.115 -0.004 -0.004
0.038 0.052 -0.002 8.077 -0.006 -0.004 15.080 -0.011
0.018 0.025 -0.002 -0.006 8.097 -0.004 -0.011 15.116
total augmentation occupancy for first ion, spin component: 1
10.087 -5.263 0.021 2.898 0.870 0.005 -1.044 -0.308
-5.263 3.071 -0.012 -1.947 -0.611 -0.007 0.617 0.188
0.021 -0.012 5.112 -0.475 -0.287 -1.644 0.180 0.127
2.898 -1.947 -0.475 3.135 -0.766 0.180 -0.830 0.305
0.870 -0.611 -0.287 -0.766 5.451 0.127 0.307 -1.777
0.005 -0.007 -1.644 0.180 0.127 0.553 -0.066 -0.050
-1.044 0.617 0.180 -0.830 0.307 -0.066 0.258 -0.112
-0.308 0.188 0.127 0.305 -1.777 -0.050 -0.112 0.605
total augmentation occupancy for first ion, spin component: 2
0.595 -0.403 0.011 0.039 0.008 -0.000 0.021 0.007
-0.403 0.373 -0.033 -0.304 -0.092 0.003 0.015 0.005
0.011 -0.033 0.112 0.042 0.014 -0.044 0.000 0.001
0.039 -0.304 0.042 0.619 0.157 0.001 -0.062 -0.006
0.008 -0.092 0.014 0.157 0.162 0.001 -0.004 -0.052
-0.000 0.003 -0.044 0.001 0.001 0.017 -0.001 -0.001
0.021 0.015 0.000 -0.062 -0.004 -0.001 0.009 -0.003
0.007 0.005 0.001 -0.006 -0.052 -0.001 -0.003 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1033.17393 2638.21426 679.25405 222.77306 -671.47340 -520.52099
Hartree 1624.88917 3099.77583 1537.02596 228.00592 -540.48997 -440.91420
E(xc) -214.83383 -214.27392 -215.15942 -0.23539 -0.20777 0.11235
Local -3220.11896 -6296.19103 -2794.46479 -451.47226 1200.12004 959.08963
n-local -88.13346 -89.61804 -94.65365 1.35685 -4.40440 -3.21901
augment 13.83025 14.27645 15.37746 -0.30851 1.31568 0.67127
Kinetic 847.05688 844.21186 868.39359 -0.22929 14.88656 4.89078
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1918867 -2.6604410 -3.2826575 -0.1096220 -0.2532662 0.1098379
in kB -0.4261640 -0.3552082 -0.4382833 -0.0146362 -0.0338148 0.0146650
external PRESSURE = -0.4065518 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.374E+02 0.596E+02 0.134E+03 -.389E+02 -.598E+02 -.134E+03 0.148E+01 0.350E+00 0.659E+00 0.339E-03 -.194E-03 0.432E-03
-.316E+02 -.675E+02 0.142E+03 0.315E+02 0.673E+02 -.142E+03 0.115E+00 0.285E+00 0.328E+00 0.604E-04 -.308E-04 0.185E-03
-.343E+02 -.206E+03 -.266E+02 0.343E+02 0.206E+03 0.269E+02 -.242E-01 -.504E+00 -.345E+00 0.142E-03 0.161E-03 0.180E-03
0.148E+03 0.142E+03 -.891E+02 -.154E+03 -.144E+03 0.921E+02 0.565E+01 0.231E+01 -.297E+01 0.302E-03 -.102E-03 0.416E-03
-.200E+03 -.197E+02 0.694E+02 0.204E+03 0.237E+02 -.721E+02 -.447E+01 -.399E+01 0.276E+01 0.409E-04 -.322E-03 0.549E-03
0.167E+03 -.147E+03 0.405E+02 -.171E+03 0.152E+03 -.430E+02 0.368E+01 -.524E+01 0.253E+01 -.186E-03 0.144E-03 0.106E-03
0.219E+02 -.839E+01 0.802E+02 -.247E+02 0.776E+01 -.851E+02 0.274E+01 0.591E+00 0.492E+01 0.173E-06 0.256E-04 0.150E-04
0.246E+02 -.716E+02 0.201E+02 -.278E+02 0.761E+02 -.220E+02 0.318E+01 -.439E+01 0.186E+01 0.198E-04 0.680E-04 0.316E-05
-.383E+02 -.406E+02 -.552E+02 0.412E+02 0.414E+02 0.601E+02 -.280E+01 -.731E+00 -.490E+01 0.628E-04 0.157E-04 0.796E-04
0.535E+01 0.760E+02 -.368E+02 -.433E+01 -.811E+02 0.391E+02 -.989E+00 0.511E+01 -.228E+01 0.817E-04 -.190E-04 0.869E-04
0.441E+02 -.120E+02 -.652E+02 -.461E+02 0.155E+02 0.692E+02 0.197E+01 -.346E+01 -.400E+01 0.749E-04 -.252E-04 0.881E-04
0.668E+02 0.322E+02 0.351E+02 -.708E+02 -.327E+02 -.390E+02 0.394E+01 0.570E+00 0.390E+01 0.267E-04 -.341E-04 0.811E-04
0.428E+01 0.375E-02 0.278E+00 -.428E+01 -.398E-02 -.278E+00 0.957E-03 0.475E-03 -.133E-03 -.590E-05 0.115E-05 0.232E-05
-.602E+02 0.294E+02 0.631E+02 0.628E+02 -.320E+02 -.673E+02 -.265E+01 0.252E+01 0.423E+01 0.323E-04 -.335E-04 0.948E-04
-.801E+02 -.215E+02 -.384E+02 0.840E+02 0.232E+02 0.420E+02 -.393E+01 -.178E+01 -.359E+01 0.305E-04 -.468E-04 0.120E-03
0.866E+02 -.519E+01 0.296E+01 -.920E+02 0.399E+01 -.281E+01 0.546E+01 0.122E+01 -.146E+00 -.194E-04 0.207E-04 0.365E-04
0.173E+02 -.732E+02 -.355E+02 -.164E+02 0.779E+02 0.386E+02 -.899E+00 -.466E+01 -.303E+01 -.282E-04 -.167E-04 0.363E-04
0.182E+02 -.317E+02 0.684E+02 -.168E+02 0.327E+02 -.737E+02 -.145E+01 -.106E+01 0.530E+01 -.376E-04 0.150E-04 0.495E-04
-.108E+03 0.214E+03 -.382E+02 0.140E+03 -.229E+03 0.417E+02 -.319E+02 0.151E+02 -.356E+01 0.540E-03 -.184E-03 0.949E-03
-.171E+03 0.147E+03 -.682E+02 0.183E+03 -.168E+03 0.890E+02 -.119E+02 0.202E+02 -.208E+02 0.293E-03 -.319E-03 0.906E-03
0.115E+03 -.281E+02 -.153E+03 -.115E+03 0.188E+02 0.183E+03 -.892E+00 0.917E+01 -.306E+02 0.146E-03 -.131E-03 0.460E-03
-----------------------------------------------------------------------------------------------
0.338E+02 -.317E+02 0.497E+02 0.426E-13 -.110E-12 -.568E-13 -.338E+02 0.317E+02 -.497E+02 0.191E-02 -.101E-02 0.488E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.91162 9.29940 10.12946 -0.008394 0.100313 0.007251
7.49131 11.80201 9.00995 0.028004 0.071783 -0.008152
7.42190 12.96213 9.66968 -0.022468 -0.004642 -0.009070
4.58031 7.42748 11.55468 -0.040915 -0.020011 0.017897
8.29571 10.63533 9.50101 0.089371 -0.012619 0.035117
4.15078 11.44508 10.30633 -0.041605 0.035895 0.007412
6.95757 11.67789 8.06150 -0.065420 -0.042235 0.018310
6.81756 13.79804 9.31477 0.015273 0.034183 -0.036834
7.96145 13.10311 10.60966 0.013212 0.030779 0.018030
4.77299 6.43987 11.99409 0.028547 -0.029384 0.004101
4.19676 8.10208 12.33539 0.011333 0.027919 0.018204
3.80785 7.32087 10.77577 -0.019672 -0.022164 -0.032864
24.64370 9.99176 9.69252 -0.000276 0.000546 0.000039
8.81170 10.14029 8.65818 -0.014808 0.005796 0.050791
9.06327 10.99245 10.21076 -0.043498 -0.063444 -0.039496
3.07560 11.20193 10.33484 0.029351 0.013122 0.002538
4.32584 12.35646 10.89817 -0.002153 0.014122 -0.015819
4.44271 11.64315 9.26261 -0.013829 0.001738 -0.013663
5.81121 7.91091 11.01593 0.081959 -0.006911 -0.032672
7.53084 9.64204 10.20291 -0.076088 -0.058273 0.036673
4.89582 10.37870 10.88277 0.052078 -0.076514 -0.027792
-----------------------------------------------------------------------------------
total drift: -0.000362 -0.006309 -0.009431
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1507611140 eV
energy without entropy= -112.1565590193 energy(sigma->0) = -112.15269375
d Force = 0.9228727E-03[ 0.809E-03, 0.104E-02] d Energy = 0.9423640E-03-0.195E-04
d Force = 0.3240644E+00[ 0.327E+00, 0.321E+00] d Ewald = 0.3240631E+00 0.133E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000942 1 .order -0.000923 -0.001037 -0.000809
(g-gl).g = 0.629E-02 g.g = 0.601E-02 gl.gl = 0.391E-02
g(Force) = 0.601E-02 g(Stress)= 0.000E+00 ortho =-0.649E-04
gamma = 1.60858
trial = 0.17552
opt step = 0.70209 (harmonic = 0.79991) maximal distance =0.01583943
next E = -112.152181 (d E = -0.00236)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 157( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.6830611E-02 (-0.1469848E+00)
number of electron 54.0000001 magnetization 2.0000001
augmentation part 2.4551995 magnetization 0.0436638
free energy = -0.112143926817E+03 energy without entropy= -0.112149724722E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 157( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.5343741E-02 (-0.2786523E-02)
number of electron 54.0000001 magnetization 2.0000001
augmentation part 2.4552997 magnetization 0.0436846
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0111
1.0111
free energy = -0.112149270558E+03 energy without entropy= -0.112155068464E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 157( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1701058E-02 (-0.8346419E-04)
number of electron 54.0000001 magnetization 2.0000001
augmentation part 2.4552563 magnetization 0.0436326
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3451
0.8731 1.8171
free energy = -0.112150971617E+03 energy without entropy= -0.112156769522E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 157( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.6860002E-03 (-0.4494925E-04)
number of electron 54.0000001 magnetization 2.0000001
augmentation part 2.4552717 magnetization 0.0435862
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2782
2.2289 0.9460 0.6598
free energy = -0.112150285616E+03 energy without entropy= -0.112156083522E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 157( 5) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1705032E-02 (-0.7205381E-05)
number of electron 54.0000001 magnetization 2.0000001
augmentation part 2.4552696 magnetization 0.0435666
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2735
2.3310 1.0708 1.0708 0.6213
free energy = -0.112151990649E+03 energy without entropy= -0.112157788554E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 157( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.8449042E-04 (-0.3822958E-05)
number of electron 54.0000001 magnetization 2.0000001
augmentation part 2.4552898 magnetization 0.0435634
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1992
2.3962 1.1465 1.1465 0.6560 0.6506
free energy = -0.112151906158E+03 energy without entropy= -0.112157704064E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 157( 7) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1747263E-03 (-0.4005585E-06)
number of electron 54.0000001 magnetization 2.0000001
augmentation part 2.4552813 magnetization 0.0435638
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2222
2.4052 1.1828 1.1828 0.9736 0.9736 0.6154
free energy = -0.112152080885E+03 energy without entropy= -0.112157878790E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 157( 8) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.4225893E-04 (-0.6581145E-06)
number of electron 54.0000001 magnetization 2.0000001
augmentation part 2.4552676 magnetization 0.0435640
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2192
2.5310 1.6322 1.2076 0.9164 0.9164 0.7115 0.6195
free energy = -0.112152038626E+03 energy without entropy= -0.112157836531E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 157( 9) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1108604E-03 (-0.9615337E-07)
number of electron 54.0000001 magnetization 2.0000001
augmentation part 2.4552729 magnetization 0.0435632
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1883
2.5481 1.7477 1.2270 0.8806 0.8806 0.9219 0.6136 0.6867
free energy = -0.112152149486E+03 energy without entropy= -0.112157947392E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 157( 10) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1483841E-04 (-0.3117436E-07)
number of electron 54.0000001 magnetization 2.0000001
augmentation part 2.4552763 magnetization 0.0435624
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2161
2.5431 1.8351 0.9919 0.9919 1.2074 1.2074 0.8856 0.6164 0.6663
free energy = -0.112152164325E+03 energy without entropy= -0.112157962230E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 157( 11) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.1007203E-04 (-0.3133185E-07)
number of electron 54.0000001 magnetization 2.0000001
augmentation part 2.4552755 magnetization 0.0435610
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2272
2.5789 2.0175 1.4302 1.4302 0.9569 0.9569 0.8172 0.8172 0.6191 0.6480
free energy = -0.112152174397E+03 energy without entropy= -0.112157972302E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 157( 12) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.6548433E-05 (-0.1288232E-07)
number of electron 54.0000001 magnetization 2.0000001
augmentation part 2.4552755 magnetization 0.0435610
free energy = -0.112152180945E+03 energy without entropy= -0.112157978851E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9779 2 -59.0095 3 -58.8515 4 -59.4724 5 -59.9565
6 -59.6622 7 -42.2414 8 -42.2366 9 -42.2415 10 -41.7759
11 -41.6921 12 -41.7949 13 -18.2115 14 -41.9661 15 -41.9788
16 -41.8778 17 -41.8907 18 -41.9722 19 -80.3563 20 -80.5179
21 -80.4874
E-fermi : -4.2277 XC(G=0): -0.2661 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5653 1.00000
2 -25.0199 1.00000
3 -24.8604 1.00000
4 -19.5996 1.00000
5 -17.1797 1.00000
6 -16.7767 1.00000
7 -16.5203 1.00000
8 -14.2633 1.00000
9 -12.9486 1.00000
10 -12.1111 1.00000
11 -11.8928 1.00000
12 -11.5032 1.00000
13 -11.0304 1.00000
14 -10.9277 1.00000
15 -10.8134 1.00000
16 -10.5110 1.00000
17 -10.3255 1.00000
18 -9.9255 1.00000
19 -9.3000 1.00000
20 -8.2751 1.00000
21 -7.5956 1.00000
22 -7.5346 1.00000
23 -7.4012 1.00000
24 -7.2537 1.00000
25 -6.8539 1.00000
26 -6.7161 1.00000
27 -6.4649 1.00000
28 -4.3960 1.00000
29 -1.4844 -0.00000
30 -0.5384 -0.00000
31 -0.2756 -0.00000
32 -0.1584 -0.00000
33 -0.0662 -0.00000
34 0.0368 -0.00000
35 0.1703 -0.00000
36 0.2196 -0.00000
37 0.2518 -0.00000
38 0.2936 -0.00000
39 0.3288 -0.00000
40 0.3578 -0.00000
41 0.3769 -0.00000
42 0.4014 -0.00000
43 0.4052 -0.00000
44 0.4696 -0.00000
45 0.5018 -0.00000
46 0.5198 -0.00000
47 0.5550 -0.00000
48 0.5792 -0.00000
49 0.6182 -0.00000
50 0.6581 -0.00000
51 0.6734 -0.00000
52 0.6892 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4489 1.00000
2 -24.8978 1.00000
3 -24.7554 1.00000
4 -19.5868 1.00000
5 -17.1441 1.00000
6 -16.7485 1.00000
7 -16.4938 1.00000
8 -14.2226 1.00000
9 -12.8669 1.00000
10 -12.0652 1.00000
11 -11.8520 1.00000
12 -11.4389 1.00000
13 -10.9627 1.00000
14 -10.8808 1.00000
15 -10.7858 1.00000
16 -10.4812 1.00000
17 -10.3055 1.00000
18 -9.9042 1.00000
19 -9.2316 1.00000
20 -7.9900 1.00000
21 -7.5138 1.00000
22 -7.2556 1.00000
23 -7.1754 1.00000
24 -6.8196 1.00000
25 -6.6083 1.00000
26 -6.4016 1.00000
27 -2.7607 -0.00000
28 -1.3947 -0.00000
29 -0.4778 -0.00000
30 -0.2110 -0.00000
31 -0.1127 -0.00000
32 0.0287 -0.00000
33 0.1108 -0.00000
34 0.2010 -0.00000
35 0.2902 -0.00000
36 0.3047 -0.00000
37 0.3729 -0.00000
38 0.3932 -0.00000
39 0.4438 -0.00000
40 0.4763 -0.00000
41 0.4905 -0.00000
42 0.5147 -0.00000
43 0.5233 -0.00000
44 0.5628 -0.00000
45 0.5746 -0.00000
46 0.6283 -0.00000
47 0.6482 -0.00000
48 0.6797 -0.00000
49 0.7216 -0.00000
50 0.7351 -0.00000
51 0.7437 -0.00000
52 0.7834 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.680 27.464 -0.000 -0.003 0.002 -0.001 -0.005 0.005
27.464 38.333 -0.001 -0.004 0.003 -0.001 -0.007 0.007
-0.000 -0.001 4.364 0.000 -0.000 8.141 0.000 -0.000
-0.003 -0.004 0.000 4.368 0.002 0.000 8.149 0.003
0.002 0.003 -0.000 0.002 4.364 -0.000 0.003 8.141
-0.001 -0.001 8.141 0.000 -0.000 15.199 0.000 -0.001
-0.005 -0.007 0.000 8.149 0.003 0.000 15.213 0.006
0.005 0.007 -0.000 0.003 8.141 -0.001 0.006 15.198
pseudopotential strength for first ion, spin component: 2
19.611 27.369 0.002 0.020 0.009 0.004 0.038 0.018
27.369 38.200 0.003 0.028 0.013 0.005 0.053 0.025
0.002 0.003 4.340 -0.001 -0.001 8.096 -0.002 -0.002
0.020 0.028 -0.001 4.329 -0.003 -0.002 8.077 -0.006
0.009 0.013 -0.001 -0.003 4.340 -0.002 -0.006 8.097
0.004 0.005 8.096 -0.002 -0.002 15.115 -0.004 -0.004
0.038 0.053 -0.002 8.077 -0.006 -0.004 15.080 -0.011
0.018 0.025 -0.002 -0.006 8.097 -0.004 -0.011 15.116
total augmentation occupancy for first ion, spin component: 1
10.143 -5.296 0.013 2.911 0.875 0.008 -1.049 -0.310
-5.296 3.090 -0.005 -1.954 -0.613 -0.009 0.620 0.189
0.013 -0.005 5.146 -0.473 -0.286 -1.657 0.180 0.127
2.911 -1.954 -0.473 3.140 -0.768 0.180 -0.831 0.306
0.875 -0.613 -0.286 -0.768 5.479 0.127 0.308 -1.788
0.008 -0.009 -1.657 0.180 0.127 0.557 -0.066 -0.050
-1.049 0.620 0.180 -0.831 0.308 -0.066 0.258 -0.112
-0.310 0.189 0.127 0.306 -1.788 -0.050 -0.112 0.609
total augmentation occupancy for first ion, spin component: 2
0.596 -0.404 0.011 0.039 0.008 -0.000 0.022 0.007
-0.404 0.374 -0.033 -0.304 -0.091 0.003 0.015 0.005
0.011 -0.033 0.112 0.041 0.014 -0.044 0.000 0.001
0.039 -0.304 0.041 0.619 0.156 0.001 -0.062 -0.006
0.008 -0.091 0.014 0.156 0.162 0.001 -0.004 -0.052
-0.000 0.003 -0.044 0.001 0.001 0.017 -0.001 -0.001
0.022 0.015 0.000 -0.062 -0.004 -0.001 0.009 -0.003
0.007 0.005 0.001 -0.006 -0.052 -0.001 -0.003 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1031.43847 2643.00417 675.19030 226.75814 -670.02858 -519.10578
Hartree 1623.79864 3102.72367 1534.13978 230.12241 -539.64323 -439.75583
E(xc) -214.85948 -214.28735 -215.18426 -0.22742 -0.20682 0.11458
Local -3217.40405 -6303.67554 -2787.61815 -457.31288 1198.01824 956.49306
n-local -88.15612 -89.59943 -94.70476 1.34224 -4.40714 -3.22002
augment 13.84337 14.27072 15.39313 -0.31141 1.31146 0.67393
Kinetic 847.25837 844.02938 868.67380 -0.36018 14.85836 4.84883
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1366476 -2.5902215 -3.1660191 0.0109008 -0.0977149 0.0487655
in kB -0.4187888 -0.3458329 -0.4227103 0.0014554 -0.0130464 0.0065109
external PRESSURE = -0.3957773 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.376E+02 0.592E+02 0.134E+03 -.391E+02 -.594E+02 -.134E+03 0.146E+01 0.336E+00 0.604E+00 -.258E-03 0.210E-03 0.769E-03
-.309E+02 -.667E+02 0.141E+03 0.308E+02 0.663E+02 -.142E+03 0.152E+00 0.214E+00 0.291E+00 0.201E-03 0.254E-03 0.383E-03
-.348E+02 -.206E+03 -.263E+02 0.348E+02 0.206E+03 0.266E+02 -.753E-01 -.451E+00 -.374E+00 0.127E-03 0.107E-03 0.237E-03
0.148E+03 0.142E+03 -.898E+02 -.154E+03 -.144E+03 0.928E+02 0.565E+01 0.231E+01 -.302E+01 0.891E-04 0.672E-04 0.633E-03
-.199E+03 -.204E+02 0.685E+02 0.204E+03 0.244E+02 -.713E+02 -.448E+01 -.402E+01 0.271E+01 0.365E-03 0.457E-03 0.304E-03
0.167E+03 -.147E+03 0.399E+02 -.171E+03 0.152E+03 -.424E+02 0.368E+01 -.527E+01 0.252E+01 -.139E-04 -.151E-03 0.577E-03
0.219E+02 -.826E+01 0.802E+02 -.247E+02 0.762E+01 -.850E+02 0.273E+01 0.608E+00 0.490E+01 0.342E-04 0.933E-04 0.859E-04
0.244E+02 -.716E+02 0.204E+02 -.275E+02 0.760E+02 -.223E+02 0.314E+01 -.438E+01 0.188E+01 0.312E-04 0.509E-04 0.394E-04
-.386E+02 -.407E+02 -.551E+02 0.415E+02 0.415E+02 0.601E+02 -.284E+01 -.757E+00 -.493E+01 0.480E-04 0.241E-04 0.702E-04
0.503E+01 0.759E+02 -.370E+02 -.400E+01 -.810E+02 0.393E+02 -.101E+01 0.510E+01 -.229E+01 0.618E-04 -.933E-05 0.147E-03
0.439E+02 -.121E+02 -.653E+02 -.459E+02 0.157E+02 0.693E+02 0.196E+01 -.348E+01 -.400E+01 0.415E-04 0.365E-04 0.131E-03
0.669E+02 0.323E+02 0.348E+02 -.709E+02 -.329E+02 -.387E+02 0.395E+01 0.588E+00 0.388E+01 -.795E-05 0.132E-04 0.136E-03
0.428E+01 0.339E-02 0.277E+00 -.428E+01 -.363E-02 -.277E+00 0.952E-03 0.477E-03 -.123E-03 0.899E-05 0.528E-05 0.357E-05
-.605E+02 0.293E+02 0.630E+02 0.631E+02 -.318E+02 -.672E+02 -.267E+01 0.251E+01 0.423E+01 0.796E-04 0.661E-04 0.115E-03
-.801E+02 -.214E+02 -.387E+02 0.840E+02 0.232E+02 0.423E+02 -.394E+01 -.179E+01 -.361E+01 0.709E-04 0.335E-04 0.116E-03
0.865E+02 -.528E+01 0.262E+01 -.919E+02 0.408E+01 -.244E+01 0.546E+01 0.121E+01 -.169E+00 -.844E-04 0.288E-04 0.956E-04
0.170E+02 -.731E+02 -.355E+02 -.161E+02 0.777E+02 0.385E+02 -.918E+00 -.465E+01 -.302E+01 -.353E-04 0.104E-04 0.112E-03
0.184E+02 -.315E+02 0.684E+02 -.170E+02 0.325E+02 -.737E+02 -.143E+01 -.104E+01 0.530E+01 -.529E-04 0.483E-04 0.711E-04
-.108E+03 0.214E+03 -.364E+02 0.140E+03 -.230E+03 0.396E+02 -.318E+02 0.152E+02 -.325E+01 0.346E-03 0.866E-04 0.134E-02
-.171E+03 0.148E+03 -.677E+02 0.183E+03 -.168E+03 0.884E+02 -.119E+02 0.204E+02 -.207E+02 0.316E-03 0.176E-03 0.106E-02
0.116E+03 -.286E+02 -.152E+03 -.115E+03 0.195E+02 0.183E+03 -.847E+00 0.909E+01 -.304E+02 0.367E-06 0.123E-03 0.107E-02
-----------------------------------------------------------------------------------------------
0.338E+02 -.317E+02 0.495E+02 0.284E-13 0.117E-12 -.114E-12 -.338E+02 0.317E+02 -.495E+02 0.137E-02 0.173E-02 0.749E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.90921 9.29802 10.12741 -0.028773 0.107836 -0.039017
7.48979 11.80512 9.01327 0.075395 -0.138029 -0.086317
7.43010 12.96591 9.66658 -0.118002 0.160538 -0.041740
4.58101 7.42364 11.55441 -0.044704 -0.034776 -0.001287
8.29245 10.63521 9.50738 0.060089 0.025378 -0.037002
4.14711 11.44639 10.30633 -0.001223 -0.012749 0.026068
6.95598 11.67768 8.06424 -0.060272 -0.031574 0.049367
6.82944 13.80408 9.30714 0.036765 0.012349 -0.020971
7.97062 13.10995 10.60194 0.062862 0.038172 0.105539
4.77860 6.43745 11.99545 0.022156 -0.022017 0.003357
4.20057 8.10000 12.33443 0.000670 0.032278 0.028762
3.80564 7.31317 10.77845 -0.018021 -0.022623 -0.019907
24.64351 9.99202 9.69283 -0.000334 0.000734 -0.000269
8.81225 10.14298 8.66550 -0.016135 0.002872 0.035169
9.05859 10.99146 10.21686 -0.025481 -0.048346 0.003899
3.07147 11.20452 10.33965 0.044289 0.009614 0.007633
4.32647 12.35780 10.89816 -0.000674 -0.009774 -0.033909
4.43459 11.64169 9.26023 -0.014295 0.003988 0.010476
5.80748 7.90786 11.00800 0.100222 -0.032927 -0.010122
7.52701 9.63959 10.20229 -0.053555 -0.053064 0.056273
4.89463 10.37646 10.88042 -0.020978 0.012119 -0.035999
-----------------------------------------------------------------------------------
total drift: 0.000758 -0.010429 -0.002494
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1521809452 eV
energy without entropy= -112.1579788505 energy(sigma->0) = -112.15411358
d Force = 0.1395591E-02[ 0.364E-03, 0.243E-02] d Energy = 0.1419831E-02-0.242E-04
d Force = 0.1009351E+01[ 0.104E+01, 0.981E+00] d Ewald = 0.1009316E+01 0.355E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 158( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.1719015E-02 (-0.3057763E-01)
number of electron 54.0000003 magnetization 2.0000001
augmentation part 2.4550129 magnetization 0.0435089
free energy = -0.112150455382E+03 energy without entropy= -0.112156253288E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 158( 2) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1967445E-02 (-0.5970901E-03)
number of electron 54.0000003 magnetization 2.0000001
augmentation part 2.4547792 magnetization 0.0435115
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9864
0.9864
free energy = -0.112152422827E+03 energy without entropy= -0.112158220732E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 158( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.8161046E-03 (-0.1631517E-04)
number of electron 54.0000003 magnetization 2.0000001
augmentation part 2.4548965 magnetization 0.0434835
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3270
0.8831 1.7709
free energy = -0.112153238931E+03 energy without entropy= -0.112159036837E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 158( 4) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) : 0.4187875E-03 (-0.1068689E-04)
number of electron 54.0000003 magnetization 2.0000001
augmentation part 2.4548669 magnetization 0.0434737
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2859
2.2377 0.9704 0.6495
free energy = -0.112152820144E+03 energy without entropy= -0.112158618049E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 158( 5) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.8038739E-03 (-0.1845132E-05)
number of electron 54.0000003 magnetization 2.0000001
augmentation part 2.4548834 magnetization 0.0434646
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2493
2.3162 1.0289 1.0289 0.6231
free energy = -0.112153624018E+03 energy without entropy= -0.112159421923E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 158( 6) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) : 0.5004139E-04 (-0.9646480E-06)
number of electron 54.0000003 magnetization 2.0000001
augmentation part 2.4549252 magnetization 0.0434568
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2271
2.4063 1.2086 1.2086 0.6560 0.6560
free energy = -0.112153573977E+03 energy without entropy= -0.112159371882E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 158( 7) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.4904123E-04 (-0.1933503E-06)
number of electron 54.0000003 magnetization 2.0000001
augmentation part 2.4549120 magnetization 0.0434577
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2125
2.3919 1.2038 1.2038 0.9292 0.9292 0.6168
free energy = -0.112153623018E+03 energy without entropy= -0.112159420923E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 158( 8) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.8208956E-05 (-0.7361964E-07)
number of electron 54.0000003 magnetization 2.0000001
augmentation part 2.4549120 magnetization 0.0434577
free energy = -0.112153614809E+03 energy without entropy= -0.112159412714E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9712 2 -59.0121 3 -58.8530 4 -59.4714 5 -59.9558
6 -59.6659 7 -42.2436 8 -42.2517 9 -42.2360 10 -41.7748
11 -41.6907 12 -41.7939 13 -17.9070 14 -41.9747 15 -41.9909
16 -41.8844 17 -41.8944 18 -41.9713 19 -80.3476 20 -80.5154
21 -80.4898
E-fermi : -4.2223 XC(G=0): -0.2652 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5599 1.00000
2 -25.0149 1.00000
3 -24.8495 1.00000
4 -19.5953 1.00000
5 -17.1809 1.00000
6 -16.7814 1.00000
7 -16.5192 1.00000
8 -14.2648 1.00000
9 -12.9465 1.00000
10 -12.1114 1.00000
11 -11.8910 1.00000
12 -11.4968 1.00000
13 -11.0282 1.00000
14 -10.9263 1.00000
15 -10.8134 1.00000
16 -10.5070 1.00000
17 -10.3216 1.00000
18 -9.9275 1.00000
19 -9.2991 1.00000
20 -8.2792 1.00000
21 -7.5990 1.00000
22 -7.5347 1.00000
23 -7.4042 1.00000
24 -7.2534 1.00000
25 -6.8502 1.00000
26 -6.7134 1.00000
27 -6.4667 1.00000
28 -4.3906 1.00000
29 -1.4909 -0.00000
30 -0.5378 -0.00000
31 -0.2777 -0.00000
32 -0.1588 -0.00000
33 -0.0659 -0.00000
34 0.0373 -0.00000
35 0.1682 -0.00000
36 0.2202 -0.00000
37 0.2565 -0.00000
38 0.2904 -0.00000
39 0.3337 -0.00000
40 0.3629 -0.00000
41 0.3747 -0.00000
42 0.4013 -0.00000
43 0.4035 -0.00000
44 0.4687 -0.00000
45 0.4990 -0.00000
46 0.5206 -0.00000
47 0.5549 -0.00000
48 0.5870 -0.00000
49 0.6205 -0.00000
50 0.6622 -0.00000
51 0.6714 -0.00000
52 0.6862 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4434 1.00000
2 -24.8929 1.00000
3 -24.7449 1.00000
4 -19.5825 1.00000
5 -17.1454 1.00000
6 -16.7533 1.00000
7 -16.4927 1.00000
8 -14.2242 1.00000
9 -12.8648 1.00000
10 -12.0656 1.00000
11 -11.8504 1.00000
12 -11.4325 1.00000
13 -10.9607 1.00000
14 -10.8790 1.00000
15 -10.7861 1.00000
16 -10.4775 1.00000
17 -10.3014 1.00000
18 -9.9066 1.00000
19 -9.2310 1.00000
20 -7.9945 1.00000
21 -7.5161 1.00000
22 -7.2591 1.00000
23 -7.1756 1.00000
24 -6.8158 1.00000
25 -6.6061 1.00000
26 -6.4031 1.00000
27 -2.7548 -0.00000
28 -1.4010 -0.00000
29 -0.4804 -0.00000
30 -0.2123 -0.00000
31 -0.1121 -0.00000
32 0.0281 -0.00000
33 0.1106 -0.00000
34 0.1996 -0.00000
35 0.2927 -0.00000
36 0.3071 -0.00000
37 0.3747 -0.00000
38 0.3975 -0.00000
39 0.4483 -0.00000
40 0.4756 -0.00000
41 0.4920 -0.00000
42 0.5144 -0.00000
43 0.5225 -0.00000
44 0.5650 -0.00000
45 0.5772 -0.00000
46 0.6300 -0.00000
47 0.6463 -0.00000
48 0.6808 -0.00000
49 0.7259 -0.00000
50 0.7385 -0.00000
51 0.7482 -0.00000
52 0.7855 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.679 27.464 -0.000 -0.003 0.002 -0.001 -0.005 0.005
27.464 38.332 -0.000 -0.004 0.003 -0.001 -0.007 0.006
-0.000 -0.000 4.364 0.000 -0.000 8.141 0.000 -0.000
-0.003 -0.004 0.000 4.368 0.002 0.000 8.149 0.003
0.002 0.003 -0.000 0.002 4.364 -0.000 0.003 8.141
-0.001 -0.001 8.141 0.000 -0.000 15.199 0.000 -0.001
-0.005 -0.007 0.000 8.149 0.003 0.000 15.212 0.006
0.005 0.006 -0.000 0.003 8.141 -0.001 0.006 15.198
pseudopotential strength for first ion, spin component: 2
19.610 27.368 0.002 0.020 0.009 0.004 0.038 0.018
27.368 38.199 0.003 0.028 0.013 0.005 0.053 0.025
0.002 0.003 4.340 -0.001 -0.001 8.096 -0.002 -0.002
0.020 0.028 -0.001 4.329 -0.003 -0.002 8.077 -0.006
0.009 0.013 -0.001 -0.003 4.340 -0.002 -0.006 8.097
0.004 0.005 8.096 -0.002 -0.002 15.115 -0.004 -0.004
0.038 0.053 -0.002 8.077 -0.006 -0.004 15.080 -0.012
0.018 0.025 -0.002 -0.006 8.097 -0.004 -0.012 15.116
total augmentation occupancy for first ion, spin component: 1
10.166 -5.310 0.024 2.913 0.881 0.003 -1.050 -0.312
-5.310 3.097 -0.012 -1.955 -0.616 -0.007 0.621 0.191
0.024 -0.012 5.153 -0.463 -0.292 -1.659 0.176 0.129
2.913 -1.955 -0.463 3.139 -0.768 0.176 -0.831 0.307
0.881 -0.616 -0.292 -0.768 5.501 0.129 0.308 -1.796
0.003 -0.007 -1.659 0.176 0.129 0.558 -0.065 -0.051
-1.050 0.621 0.176 -0.831 0.308 -0.065 0.258 -0.112
-0.312 0.191 0.129 0.307 -1.796 -0.051 -0.112 0.612
total augmentation occupancy for first ion, spin component: 2
0.597 -0.404 0.011 0.039 0.008 -0.001 0.022 0.007
-0.404 0.374 -0.033 -0.304 -0.091 0.003 0.015 0.005
0.011 -0.033 0.112 0.041 0.014 -0.044 0.000 0.001
0.039 -0.304 0.041 0.620 0.156 0.001 -0.062 -0.006
0.008 -0.091 0.014 0.156 0.162 0.001 -0.004 -0.052
-0.001 0.003 -0.044 0.001 0.001 0.017 -0.001 -0.001
0.022 0.015 0.000 -0.062 -0.004 -0.001 0.009 -0.003
0.007 0.005 0.001 -0.006 -0.052 -0.001 -0.003 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1031.00190 2644.31704 673.03618 227.41473 -669.59521 -518.02231
Hartree 1623.18345 3103.62060 1532.65495 230.76033 -539.34341 -439.16693
E(xc) -214.85703 -214.27898 -215.18100 -0.22555 -0.20804 0.11673
Local -3216.30959 -6305.86131 -2784.08042 -458.63696 1197.28488 954.87421
n-local -88.11477 -89.57986 -94.71175 1.33026 -4.39605 -3.22491
augment 13.84298 14.26804 15.40013 -0.30891 1.30944 0.67406
Kinetic 847.22688 843.87019 868.74117 -0.33153 14.86461 4.79980
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0820346 -2.7001426 -3.1965831 0.0023815 -0.0837804 0.0506421
in kB -0.4114972 -0.3605089 -0.4267911 0.0003180 -0.0111859 0.0067615
external PRESSURE = -0.3995991 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.379E+02 0.591E+02 0.134E+03 -.394E+02 -.593E+02 -.134E+03 0.141E+01 0.274E+00 0.586E+00 0.127E-03 0.829E-03 0.562E-03
-.308E+02 -.667E+02 0.141E+03 0.307E+02 0.664E+02 -.141E+03 0.148E+00 0.238E+00 0.309E+00 0.368E-03 0.818E-03 0.216E-03
-.350E+02 -.205E+03 -.260E+02 0.350E+02 0.206E+03 0.263E+02 -.440E-01 -.492E+00 -.374E+00 0.681E-03 0.591E-03 -.397E-03
0.148E+03 0.142E+03 -.900E+02 -.154E+03 -.144E+03 0.930E+02 0.564E+01 0.231E+01 -.303E+01 0.333E-04 0.762E-04 0.768E-03
-.199E+03 -.204E+02 0.679E+02 0.204E+03 0.245E+02 -.706E+02 -.449E+01 -.402E+01 0.268E+01 0.797E-03 0.108E-02 0.388E-03
0.167E+03 -.147E+03 0.397E+02 -.170E+03 0.152E+03 -.421E+02 0.369E+01 -.528E+01 0.250E+01 -.546E-03 0.702E-03 0.380E-03
0.219E+02 -.823E+01 0.801E+02 -.247E+02 0.759E+01 -.850E+02 0.274E+01 0.610E+00 0.490E+01 0.129E-03 0.246E-03 0.122E-03
0.243E+02 -.716E+02 0.205E+02 -.274E+02 0.761E+02 -.224E+02 0.314E+01 -.440E+01 0.190E+01 0.138E-03 0.694E-04 -.310E-04
-.387E+02 -.407E+02 -.550E+02 0.416E+02 0.415E+02 0.600E+02 -.284E+01 -.755E+00 -.492E+01 0.125E-03 0.701E-04 -.566E-04
0.487E+01 0.758E+02 -.371E+02 -.382E+01 -.809E+02 0.394E+02 -.103E+01 0.510E+01 -.229E+01 -.107E-04 -.334E-04 0.200E-03
0.438E+02 -.122E+02 -.653E+02 -.457E+02 0.157E+02 0.693E+02 0.195E+01 -.348E+01 -.400E+01 -.391E-04 0.108E-03 0.220E-03
0.669E+02 0.324E+02 0.347E+02 -.709E+02 -.330E+02 -.386E+02 0.395E+01 0.595E+00 0.388E+01 -.144E-03 0.256E-04 0.968E-04
0.428E+01 0.322E-02 0.277E+00 -.428E+01 -.348E-02 -.277E+00 0.947E-03 0.473E-03 -.122E-03 0.799E-05 0.101E-04 0.334E-05
-.606E+02 0.292E+02 0.629E+02 0.633E+02 -.318E+02 -.672E+02 -.269E+01 0.251E+01 0.424E+01 0.209E-03 0.164E-03 0.564E-04
-.801E+02 -.214E+02 -.388E+02 0.840E+02 0.232E+02 0.425E+02 -.395E+01 -.179E+01 -.362E+01 0.156E-03 0.145E-03 0.815E-04
0.865E+02 -.533E+01 0.247E+01 -.919E+02 0.412E+01 -.229E+01 0.546E+01 0.121E+01 -.178E+00 -.112E-03 0.181E-03 0.647E-04
0.169E+02 -.731E+02 -.355E+02 -.160E+02 0.777E+02 0.385E+02 -.928E+00 -.466E+01 -.302E+01 -.106E-03 0.113E-03 0.612E-04
0.185E+02 -.314E+02 0.684E+02 -.171E+02 0.325E+02 -.737E+02 -.141E+01 -.103E+01 0.530E+01 -.720E-04 0.224E-03 0.349E-04
-.107E+03 0.215E+03 -.357E+02 0.139E+03 -.230E+03 0.388E+02 -.318E+02 0.152E+02 -.312E+01 0.122E-03 0.440E-03 0.707E-03
-.171E+03 0.148E+03 -.674E+02 0.183E+03 -.168E+03 0.881E+02 -.119E+02 0.205E+02 -.206E+02 0.457E-03 0.107E-02 0.774E-03
0.116E+03 -.287E+02 -.152E+03 -.115E+03 0.197E+02 0.182E+03 -.827E+00 0.907E+01 -.304E+02 -.249E-03 0.850E-03 0.357E-03
-----------------------------------------------------------------------------------------------
0.338E+02 -.317E+02 0.493E+02 0.000E+00 0.746E-13 0.568E-13 -.338E+02 0.317E+02 -.493E+02 0.207E-02 0.778E-02 0.461E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.90785 9.29849 10.12611 -0.038788 0.065524 -0.045176
7.48988 11.80509 9.01387 0.068174 -0.057818 -0.034913
7.43252 12.96918 9.66479 -0.067747 0.044698 -0.048484
4.58087 7.42159 11.55428 -0.016729 -0.019742 -0.009558
8.29161 10.63541 9.50982 0.016064 0.011323 -0.041575
4.14547 11.44684 10.30659 0.023102 -0.026032 0.015542
6.95467 11.67727 8.06595 -0.060718 -0.036952 0.042502
6.83505 13.80687 9.30357 0.008246 0.048552 -0.035513
7.97530 13.11335 10.59960 0.049019 0.039733 0.087491
4.78129 6.43616 11.99608 0.016218 -0.016831 0.002352
4.20226 8.09941 12.33429 0.000024 0.023400 0.021693
3.80448 7.30955 10.77943 -0.016219 -0.022371 -0.014067
24.64342 9.99214 9.69296 -0.000306 0.000648 -0.000257
8.81233 10.14419 8.66909 -0.004800 -0.012410 0.014610
9.05627 10.99054 10.21959 -0.007006 -0.035164 0.031233
3.07009 11.20576 10.34184 0.035717 0.004790 0.011349
4.32674 12.35829 10.89781 0.001888 -0.013535 -0.034557
4.43087 11.64108 9.25928 -0.015673 0.004149 0.024161
5.80684 7.90618 11.00441 0.073335 -0.031506 -0.004880
7.52477 9.63798 10.20257 -0.009451 -0.020798 0.044244
4.89390 10.37560 10.87903 -0.054349 0.050342 -0.026197
-----------------------------------------------------------------------------------
total drift: 0.000100 -0.008994 -0.002663
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1536148088 eV
energy without entropy= -112.1594127141 energy(sigma->0) = -112.15554744
d Force = 0.1455720E-02[ 0.117E-02, 0.174E-02] d Energy = 0.1433864E-02 0.219E-04
d Force = 0.1277796E+01[ 0.128E+01, 0.127E+01] d Ewald = 0.1277799E+01-0.266E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001434 1 .order -0.001456 -0.001741 -0.001170
(g-gl).g = 0.669E-02 g.g = 0.758E-02 gl.gl = 0.601E-02
g(Force) = 0.758E-02 g(Stress)= 0.000E+00 ortho = 0.691E-03
gamma = 1.11327
trial = 0.20856
opt step = 0.63648 (harmonic = 0.63648) maximal distance =0.01711459
next E = -112.154837 (d E = -0.00266)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 159( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.6355851E-02 (-0.1287300E+00)
number of electron 54.0000011 magnetization 2.0000001
augmentation part 2.4542750 magnetization 0.0433473
free energy = -0.112147267167E+03 energy without entropy= -0.112153065073E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 159( 2) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4894589E-02 (-0.2517192E-02)
number of electron 54.0000011 magnetization 2.0000002
augmentation part 2.4539196 magnetization 0.0433557
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9839
0.9839
free energy = -0.112152161756E+03 energy without entropy= -0.112157959661E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 159( 3) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1667653E-02 (-0.6826502E-04)
number of electron 54.0000011 magnetization 2.0000002
augmentation part 2.4540935 magnetization 0.0433072
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3248
0.8904 1.7592
free energy = -0.112153829410E+03 energy without entropy= -0.112159627315E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 159( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.8213283E-03 (-0.4503362E-04)
number of electron 54.0000011 magnetization 2.0000002
augmentation part 2.4539990 magnetization 0.0432878
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2873
2.2325 0.9780 0.6515
free energy = -0.112153008081E+03 energy without entropy= -0.112158805987E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 159( 5) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1749048E-02 (-0.7872792E-05)
number of electron 54.0000011 magnetization 2.0000002
augmentation part 2.4540410 magnetization 0.0432643
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2485
2.3147 1.0279 1.0279 0.6234
free energy = -0.112154757129E+03 energy without entropy= -0.112160555034E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 159( 6) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.1255054E-03 (-0.4215499E-05)
number of electron 54.0000011 magnetization 2.0000002
augmentation part 2.4541424 magnetization 0.0432497
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2127
2.3981 1.1870 1.1870 0.6458 0.6458
free energy = -0.112154631623E+03 energy without entropy= -0.112160429529E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 159( 7) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1302142E-03 (-0.5125492E-06)
number of electron 54.0000011 magnetization 2.0000002
augmentation part 2.4541150 magnetization 0.0432515
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2149
2.3946 1.2224 1.2224 0.9172 0.9172 0.6158
free energy = -0.112154761838E+03 energy without entropy= -0.112160559743E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 159( 8) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.3661971E-05 (-0.4983393E-06)
number of electron 54.0000011 magnetization 2.0000002
augmentation part 2.4541150 magnetization 0.0432515
free energy = -0.112154758176E+03 energy without entropy= -0.112160556081E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9576 2 -59.0183 3 -58.8568 4 -59.4692 5 -59.9547
6 -59.6739 7 -42.2487 8 -42.2833 9 -42.2250 10 -41.7719
11 -41.6872 12 -41.7916 13 -18.4433 14 -41.9927 15 -42.0164
16 -41.8980 17 -41.9020 18 -41.9697 19 -80.3298 20 -80.5106
21 -80.4943
E-fermi : -4.2113 XC(G=0): -0.2662 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5492 1.00000
2 -25.0053 1.00000
3 -24.8261 1.00000
4 -19.5867 1.00000
5 -17.1835 1.00000
6 -16.7912 1.00000
7 -16.5165 1.00000
8 -14.2681 1.00000
9 -12.9422 1.00000
10 -12.1121 1.00000
11 -11.8874 1.00000
12 -11.4836 1.00000
13 -11.0238 1.00000
14 -10.9234 1.00000
15 -10.8134 1.00000
16 -10.4986 1.00000
17 -10.3127 1.00000
18 -9.9321 1.00000
19 -9.2973 1.00000
20 -8.2877 1.00000
21 -7.6061 1.00000
22 -7.5348 1.00000
23 -7.4105 1.00000
24 -7.2529 1.00000
25 -6.8428 1.00000
26 -6.7078 1.00000
27 -6.4701 1.00000
28 -4.3797 1.00000
29 -1.5049 -0.00000
30 -0.5392 -0.00000
31 -0.2789 -0.00000
32 -0.1625 -0.00000
33 -0.0621 -0.00000
34 0.0380 -0.00000
35 0.1639 -0.00000
36 0.2195 -0.00000
37 0.2576 -0.00000
38 0.2864 -0.00000
39 0.3368 -0.00000
40 0.3651 -0.00000
41 0.3728 -0.00000
42 0.3973 -0.00000
43 0.4034 -0.00000
44 0.4650 -0.00000
45 0.4961 -0.00000
46 0.5192 -0.00000
47 0.5534 -0.00000
48 0.5886 -0.00000
49 0.6206 -0.00000
50 0.6610 -0.00000
51 0.6672 -0.00000
52 0.6853 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4325 1.00000
2 -24.8835 1.00000
3 -24.7222 1.00000
4 -19.5739 1.00000
5 -17.1483 1.00000
6 -16.7633 1.00000
7 -16.4900 1.00000
8 -14.2280 1.00000
9 -12.8605 1.00000
10 -12.0664 1.00000
11 -11.8470 1.00000
12 -11.4194 1.00000
13 -10.9567 1.00000
14 -10.8754 1.00000
15 -10.7868 1.00000
16 -10.4697 1.00000
17 -10.2924 1.00000
18 -9.9120 1.00000
19 -9.2296 1.00000
20 -8.0037 1.00000
21 -7.5210 1.00000
22 -7.2661 1.00000
23 -7.1760 1.00000
24 -6.8081 1.00000
25 -6.6016 1.00000
26 -6.4057 1.00000
27 -2.7425 -0.00000
28 -1.4142 -0.00000
29 -0.4845 -0.00000
30 -0.2132 -0.00000
31 -0.1150 -0.00000
32 0.0289 -0.00000
33 0.1090 -0.00000
34 0.1946 -0.00000
35 0.2924 -0.00000
36 0.3067 -0.00000
37 0.3720 -0.00000
38 0.3980 -0.00000
39 0.4501 -0.00000
40 0.4729 -0.00000
41 0.4913 -0.00000
42 0.5111 -0.00000
43 0.5197 -0.00000
44 0.5642 -0.00000
45 0.5783 -0.00000
46 0.6281 -0.00000
47 0.6412 -0.00000
48 0.6799 -0.00000
49 0.7262 -0.00000
50 0.7374 -0.00000
51 0.7503 -0.00000
52 0.7864 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.678 27.462 -0.000 -0.003 0.002 -0.000 -0.005 0.004
27.462 38.330 -0.000 -0.004 0.003 -0.000 -0.007 0.006
-0.000 -0.000 4.364 0.000 -0.000 8.141 0.000 -0.000
-0.003 -0.004 0.000 4.368 0.002 0.000 8.149 0.003
0.002 0.003 -0.000 0.002 4.364 -0.000 0.003 8.141
-0.000 -0.000 8.141 0.000 -0.000 15.198 0.000 -0.001
-0.005 -0.007 0.000 8.149 0.003 0.000 15.212 0.006
0.004 0.006 -0.000 0.003 8.141 -0.001 0.006 15.198
pseudopotential strength for first ion, spin component: 2
19.609 27.366 0.002 0.020 0.009 0.004 0.038 0.017
27.366 38.197 0.003 0.028 0.013 0.005 0.053 0.024
0.002 0.003 4.340 -0.001 -0.001 8.096 -0.002 -0.002
0.020 0.028 -0.001 4.329 -0.003 -0.002 8.077 -0.006
0.009 0.013 -0.001 -0.003 4.340 -0.002 -0.006 8.097
0.004 0.005 8.096 -0.002 -0.002 15.115 -0.004 -0.004
0.038 0.053 -0.002 8.077 -0.006 -0.004 15.079 -0.012
0.017 0.024 -0.002 -0.006 8.097 -0.004 -0.012 15.117
total augmentation occupancy for first ion, spin component: 1
10.215 -5.339 0.048 2.918 0.893 -0.006 -1.053 -0.317
-5.339 3.113 -0.026 -1.958 -0.623 -0.001 0.622 0.193
0.048 -0.026 5.167 -0.443 -0.305 -1.665 0.168 0.134
2.918 -1.958 -0.443 3.138 -0.768 0.168 -0.831 0.307
0.893 -0.623 -0.305 -0.768 5.547 0.134 0.308 -1.813
-0.006 -0.001 -1.665 0.168 0.134 0.560 -0.062 -0.053
-1.053 0.622 0.168 -0.831 0.308 -0.062 0.258 -0.112
-0.317 0.193 0.134 0.307 -1.813 -0.053 -0.112 0.618
total augmentation occupancy for first ion, spin component: 2
0.597 -0.404 0.012 0.038 0.008 -0.001 0.022 0.007
-0.404 0.374 -0.032 -0.303 -0.091 0.003 0.015 0.005
0.012 -0.032 0.111 0.040 0.013 -0.044 0.000 0.001
0.038 -0.303 0.040 0.620 0.156 0.001 -0.062 -0.006
0.008 -0.091 0.013 0.156 0.162 0.001 -0.004 -0.052
-0.001 0.003 -0.044 0.001 0.001 0.017 -0.001 -0.001
0.022 0.015 0.000 -0.062 -0.004 -0.001 0.009 -0.003
0.007 0.005 0.001 -0.006 -0.052 -0.001 -0.003 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1030.10215 2646.95165 668.64969 228.76010 -668.69925 -515.79532
Hartree 1621.91123 3105.42973 1529.61637 232.06844 -538.72271 -437.95265
E(xc) -214.85110 -214.26102 -215.17336 -0.22164 -0.21059 0.12110
Local -3214.04976 -6310.26199 -2776.85916 -461.35125 1195.76873 951.54185
n-local -88.03051 -89.53804 -94.72705 1.30266 -4.37017 -3.23481
augment 13.84202 14.26216 15.41423 -0.30376 1.30519 0.67454
Kinetic 847.15752 843.54122 868.87228 -0.27308 14.87614 4.69900
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9743056 -2.9321564 -3.2628582 -0.0185378 -0.0526537 0.0537174
in kB -0.3971138 -0.3914862 -0.4356398 -0.0024751 -0.0070300 0.0071721
external PRESSURE = -0.4080799 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.385E+02 0.590E+02 0.134E+03 -.399E+02 -.591E+02 -.135E+03 0.132E+01 0.148E+00 0.548E+00 0.978E-03 0.188E-02 0.779E-03
-.305E+02 -.667E+02 0.140E+03 0.304E+02 0.666E+02 -.140E+03 0.142E+00 0.288E+00 0.346E+00 0.470E-03 0.171E-02 0.372E-03
-.354E+02 -.205E+03 -.254E+02 0.354E+02 0.205E+03 0.258E+02 0.228E-01 -.581E+00 -.368E+00 0.112E-02 0.115E-02 -.708E-03
0.147E+03 0.142E+03 -.903E+02 -.153E+03 -.144E+03 0.934E+02 0.564E+01 0.232E+01 -.306E+01 -.352E-03 0.301E-03 0.155E-02
-.199E+03 -.206E+02 0.667E+02 0.203E+03 0.246E+02 -.693E+02 -.453E+01 -.402E+01 0.262E+01 0.977E-03 0.125E-02 0.117E-02
0.166E+03 -.147E+03 0.391E+02 -.170E+03 0.152E+03 -.416E+02 0.372E+01 -.531E+01 0.247E+01 -.119E-02 0.197E-02 0.328E-03
0.221E+02 -.819E+01 0.800E+02 -.249E+02 0.753E+01 -.849E+02 0.277E+01 0.613E+00 0.490E+01 0.239E-03 0.494E-03 0.226E-03
0.240E+02 -.717E+02 0.208E+02 -.272E+02 0.763E+02 -.228E+02 0.315E+01 -.445E+01 0.194E+01 0.248E-03 0.118E-03 -.547E-04
-.389E+02 -.406E+02 -.547E+02 0.417E+02 0.414E+02 0.596E+02 -.286E+01 -.749E+00 -.489E+01 0.202E-03 0.139E-03 -.133E-03
0.453E+01 0.757E+02 -.372E+02 -.346E+01 -.808E+02 0.395E+02 -.106E+01 0.508E+01 -.230E+01 -.757E-04 -.576E-04 0.390E-03
0.435E+02 -.123E+02 -.654E+02 -.454E+02 0.158E+02 0.693E+02 0.192E+01 -.350E+01 -.399E+01 -.120E-03 0.228E-03 0.409E-03
0.669E+02 0.325E+02 0.345E+02 -.709E+02 -.331E+02 -.384E+02 0.396E+01 0.610E+00 0.387E+01 -.326E-03 0.747E-04 0.188E-03
0.428E+01 0.288E-02 0.277E+00 -.428E+01 -.317E-02 -.277E+00 0.946E-03 0.471E-03 -.119E-03 0.143E-04 0.188E-04 0.409E-05
-.609E+02 0.292E+02 0.629E+02 0.636E+02 -.317E+02 -.671E+02 -.271E+01 0.251E+01 0.425E+01 0.392E-03 0.255E-03 0.957E-04
-.800E+02 -.214E+02 -.391E+02 0.840E+02 0.231E+02 0.429E+02 -.398E+01 -.179E+01 -.366E+01 0.298E-03 0.244E-03 0.201E-03
0.865E+02 -.542E+01 0.218E+01 -.920E+02 0.421E+01 -.196E+01 0.548E+01 0.120E+01 -.197E+00 -.204E-03 0.413E-03 0.788E-04
0.166E+02 -.731E+02 -.354E+02 -.157E+02 0.777E+02 0.384E+02 -.947E+00 -.466E+01 -.301E+01 -.199E-03 0.245E-03 0.436E-04
0.187E+02 -.313E+02 0.684E+02 -.173E+02 0.323E+02 -.737E+02 -.139E+01 -.102E+01 0.530E+01 -.148E-03 0.489E-03 0.841E-04
-.106E+03 0.215E+03 -.342E+02 0.138E+03 -.230E+03 0.371E+02 -.317E+02 0.153E+02 -.287E+01 0.388E-04 0.129E-02 0.158E-02
-.172E+03 0.147E+03 -.669E+02 0.184E+03 -.168E+03 0.874E+02 -.120E+02 0.206E+02 -.205E+02 0.198E-02 0.250E-02 0.127E-02
0.117E+03 -.289E+02 -.151E+03 -.116E+03 0.200E+02 0.182E+03 -.787E+00 0.904E+01 -.303E+02 -.578E-03 0.256E-02 0.602E-03
-----------------------------------------------------------------------------------------------
0.339E+02 -.316E+02 0.489E+02 0.000E+00 0.160E-12 -.568E-13 -.339E+02 0.316E+02 -.489E+02 0.377E-02 0.173E-01 0.848E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.90508 9.29947 10.12345 -0.063518 -0.019621 -0.059750
7.49007 11.80505 9.01510 0.055165 0.106962 0.068846
7.43750 12.97591 9.66113 0.037797 -0.197375 -0.053658
4.58059 7.41740 11.55400 0.041572 0.008492 -0.026820
8.28990 10.63582 9.51482 -0.075826 -0.016577 -0.052066
4.14212 11.44777 10.30713 0.071618 -0.052061 -0.006793
6.95198 11.67643 8.06945 -0.061660 -0.047652 0.028619
6.84655 13.81259 9.29623 -0.049343 0.123167 -0.066571
7.98490 13.12033 10.59480 0.020607 0.043163 0.050213
4.78682 6.43352 11.99738 0.003844 -0.005393 -0.000451
4.20573 8.09820 12.33401 -0.001181 0.005126 0.006824
3.80211 7.30211 10.78145 -0.012355 -0.021739 -0.002164
24.64324 9.99239 9.69324 -0.000197 0.000698 -0.000392
8.81250 10.14669 8.67644 0.018884 -0.043470 -0.027974
9.05151 10.98865 10.22520 0.031128 -0.007963 0.087744
3.06727 11.20830 10.34635 0.018360 -0.004771 0.018933
4.32730 12.35929 10.89710 0.006987 -0.021180 -0.036201
4.42322 11.63984 9.25734 -0.018388 0.004777 0.052226
5.80553 7.90273 10.99702 0.017624 -0.028306 0.005100
7.52020 9.63466 10.20317 0.081529 0.044170 0.019974
4.89239 10.37383 10.87617 -0.122647 0.129555 -0.005637
-----------------------------------------------------------------------------------
total drift: -0.002307 -0.010496 0.000335
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1547581756 eV
energy without entropy= -112.1605560810 energy(sigma->0) = -112.15669081
d Force = 0.1202506E-02[ 0.345E-05, 0.240E-02] d Energy = 0.1143367E-02 0.591E-04
d Force = 0.2651537E+01[ 0.267E+01, 0.263E+01] d Ewald = 0.2651560E+01-0.232E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 160( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.1905486E-02 (-0.2827791E-01)
number of electron 54.0000014 magnetization 2.0000002
augmentation part 2.4537481 magnetization 0.0432645
free energy = -0.112152856351E+03 energy without entropy= -0.112158654257E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 160( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1945680E-02 (-0.5465563E-03)
number of electron 54.0000014 magnetization 2.0000002
augmentation part 2.4536765 magnetization 0.0433076
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0365
1.0365
free energy = -0.112154802031E+03 energy without entropy= -0.112160599937E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 160( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.7282215E-03 (-0.1397329E-04)
number of electron 54.0000014 magnetization 2.0000002
augmentation part 2.4537600 magnetization 0.0432826
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4116
0.8811 1.9420
free energy = -0.112155530253E+03 energy without entropy= -0.112161328158E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 160( 4) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.3522183E-03 (-0.7930721E-05)
number of electron 54.0000014 magnetization 2.0000002
augmentation part 2.4537461 magnetization 0.0432875
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3027
2.2847 0.9638 0.6597
free energy = -0.112155178035E+03 energy without entropy= -0.112160975940E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 160( 5) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.8023651E-03 (-0.1591123E-05)
number of electron 54.0000014 magnetization 2.0000002
augmentation part 2.4537501 magnetization 0.0432767
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2226
2.3547 0.9564 0.9564 0.6228
free energy = -0.112155980400E+03 energy without entropy= -0.112161778305E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 160( 6) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) : 0.1336938E-04 (-0.3489340E-06)
number of electron 54.0000014 magnetization 2.0000002
augmentation part 2.4537602 magnetization 0.0432743
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2538
2.4309 1.2413 1.2413 0.7334 0.6221
free energy = -0.112155967030E+03 energy without entropy= -0.112161764936E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 160( 7) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.3709619E-04 (-0.1364744E-06)
number of electron 54.0000014 magnetization 2.0000002
augmentation part 2.4537531 magnetization 0.0432739
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2105
2.4185 1.3099 1.3099 0.8070 0.8070 0.6108
free energy = -0.112156004126E+03 energy without entropy= -0.112161802032E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 160( 8) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.2638759E-05 (-0.3715265E-07)
number of electron 54.0000014 magnetization 2.0000002
augmentation part 2.4537531 magnetization 0.0432739
free energy = -0.112156001488E+03 energy without entropy= -0.112161799393E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9579 2 -59.0193 3 -58.8595 4 -59.4697 5 -59.9531
6 -59.6742 7 -42.2435 8 -42.2792 9 -42.2126 10 -41.7696
11 -41.6836 12 -41.7896 13 -17.8936 14 -41.9974 15 -42.0148
16 -41.8967 17 -41.9011 18 -41.9698 19 -80.3252 20 -80.5102
21 -80.4983
E-fermi : -4.2126 XC(G=0): -0.2649 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5484 1.00000
2 -25.0075 1.00000
3 -24.8213 1.00000
4 -19.5892 1.00000
5 -17.1831 1.00000
6 -16.7918 1.00000
7 -16.5134 1.00000
8 -14.2643 1.00000
9 -12.9415 1.00000
10 -12.1133 1.00000
11 -11.8868 1.00000
12 -11.4801 1.00000
13 -11.0218 1.00000
14 -10.9233 1.00000
15 -10.8150 1.00000
16 -10.4957 1.00000
17 -10.3092 1.00000
18 -9.9342 1.00000
19 -9.2905 1.00000
20 -8.2875 1.00000
21 -7.6063 1.00000
22 -7.5349 1.00000
23 -7.4103 1.00000
24 -7.2525 1.00000
25 -6.8463 1.00000
26 -6.7055 1.00000
27 -6.4701 1.00000
28 -4.3809 1.00000
29 -1.5015 -0.00000
30 -0.5375 -0.00000
31 -0.2770 -0.00000
32 -0.1594 -0.00000
33 -0.0624 -0.00000
34 0.0401 -0.00000
35 0.1652 -0.00000
36 0.2193 -0.00000
37 0.2568 -0.00000
38 0.2878 -0.00000
39 0.3361 -0.00000
40 0.3657 -0.00000
41 0.3752 -0.00000
42 0.4001 -0.00000
43 0.4034 -0.00000
44 0.4653 -0.00000
45 0.5005 -0.00000
46 0.5195 -0.00000
47 0.5537 -0.00000
48 0.5843 -0.00000
49 0.6183 -0.00000
50 0.6608 -0.00000
51 0.6704 -0.00000
52 0.6837 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4314 1.00000
2 -24.8855 1.00000
3 -24.7177 1.00000
4 -19.5765 1.00000
5 -17.1478 1.00000
6 -16.7639 1.00000
7 -16.4869 1.00000
8 -14.2241 1.00000
9 -12.8597 1.00000
10 -12.0672 1.00000
11 -11.8469 1.00000
12 -11.4159 1.00000
13 -10.9542 1.00000
14 -10.8754 1.00000
15 -10.7886 1.00000
16 -10.4670 1.00000
17 -10.2888 1.00000
18 -9.9140 1.00000
19 -9.2222 1.00000
20 -8.0042 1.00000
21 -7.5206 1.00000
22 -7.2664 1.00000
23 -7.1756 1.00000
24 -6.8118 1.00000
25 -6.5993 1.00000
26 -6.4054 1.00000
27 -2.7442 -0.00000
28 -1.4112 -0.00000
29 -0.4805 -0.00000
30 -0.2116 -0.00000
31 -0.1129 -0.00000
32 0.0314 -0.00000
33 0.1107 -0.00000
34 0.1981 -0.00000
35 0.2919 -0.00000
36 0.3094 -0.00000
37 0.3760 -0.00000
38 0.3988 -0.00000
39 0.4494 -0.00000
40 0.4746 -0.00000
41 0.4948 -0.00000
42 0.5147 -0.00000
43 0.5233 -0.00000
44 0.5640 -0.00000
45 0.5800 -0.00000
46 0.6278 -0.00000
47 0.6492 -0.00000
48 0.6789 -0.00000
49 0.7242 -0.00000
50 0.7401 -0.00000
51 0.7514 -0.00000
52 0.7884 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.678 27.462 -0.000 -0.003 0.002 -0.000 -0.005 0.004
27.462 38.330 -0.000 -0.004 0.003 -0.000 -0.007 0.006
-0.000 -0.000 4.364 0.000 -0.000 8.141 0.000 -0.000
-0.003 -0.004 0.000 4.368 0.002 0.000 8.149 0.003
0.002 0.003 -0.000 0.002 4.364 -0.000 0.003 8.141
-0.000 -0.000 8.141 0.000 -0.000 15.198 0.000 -0.001
-0.005 -0.007 0.000 8.149 0.003 0.000 15.212 0.006
0.004 0.006 -0.000 0.003 8.141 -0.001 0.006 15.198
pseudopotential strength for first ion, spin component: 2
19.609 27.366 0.002 0.020 0.009 0.004 0.038 0.017
27.366 38.197 0.003 0.028 0.013 0.005 0.053 0.024
0.002 0.003 4.340 -0.001 -0.001 8.096 -0.002 -0.002
0.020 0.028 -0.001 4.329 -0.003 -0.002 8.077 -0.006
0.009 0.013 -0.001 -0.003 4.340 -0.002 -0.006 8.097
0.004 0.005 8.096 -0.002 -0.002 15.115 -0.004 -0.004
0.038 0.053 -0.002 8.077 -0.006 -0.004 15.079 -0.012
0.017 0.024 -0.002 -0.006 8.097 -0.004 -0.012 15.117
total augmentation occupancy for first ion, spin component: 1
10.207 -5.334 0.052 2.915 0.895 -0.008 -1.051 -0.319
-5.334 3.110 -0.029 -1.956 -0.623 -0.000 0.621 0.194
0.052 -0.029 5.163 -0.436 -0.309 -1.663 0.165 0.136
2.915 -1.956 -0.436 3.132 -0.763 0.165 -0.828 0.305
0.895 -0.623 -0.309 -0.763 5.548 0.136 0.307 -1.814
-0.008 -0.000 -1.663 0.165 0.136 0.560 -0.061 -0.053
-1.051 0.621 0.165 -0.828 0.307 -0.061 0.257 -0.112
-0.319 0.194 0.136 0.305 -1.814 -0.053 -0.112 0.619
total augmentation occupancy for first ion, spin component: 2
0.597 -0.404 0.012 0.038 0.009 -0.001 0.022 0.007
-0.404 0.374 -0.032 -0.303 -0.091 0.003 0.015 0.005
0.012 -0.032 0.111 0.039 0.013 -0.044 0.000 0.001
0.038 -0.303 0.039 0.620 0.156 0.001 -0.062 -0.006
0.009 -0.091 0.013 0.156 0.162 0.001 -0.004 -0.052
-0.001 0.003 -0.044 0.001 0.001 0.017 -0.001 -0.001
0.022 0.015 0.000 -0.062 -0.004 -0.001 0.009 -0.003
0.007 0.005 0.001 -0.006 -0.052 -0.001 -0.003 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1029.20369 2648.64487 666.68164 229.20981 -668.28496 -514.62497
Hartree 1621.31643 3106.24886 1528.23297 232.54760 -538.41518 -437.23545
E(xc) -214.84512 -214.24793 -215.16737 -0.22043 -0.21175 0.12302
Local -3212.61644 -6312.63524 -2773.60706 -462.31451 1195.07442 949.66734
n-local -88.00911 -89.52182 -94.71373 1.28975 -4.35673 -3.22218
augment 13.84159 14.25513 15.41596 -0.30056 1.30417 0.67402
Kinetic 847.17202 843.35704 868.90926 -0.23277 14.87627 4.64038
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9928010 -2.9549512 -3.3041831 -0.0211126 -0.0137694 0.0221602
in kB -0.3995832 -0.3945297 -0.4411573 -0.0028188 -0.0018384 0.0029587
external PRESSURE = -0.4117567 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.388E+02 0.588E+02 0.134E+03 -.401E+02 -.590E+02 -.135E+03 0.129E+01 0.120E+00 0.565E+00 -.248E-03 0.511E-03 0.616E-03
-.305E+02 -.666E+02 0.140E+03 0.304E+02 0.664E+02 -.140E+03 0.125E+00 0.274E+00 0.337E+00 0.462E-03 0.523E-03 0.214E-03
-.355E+02 -.205E+03 -.253E+02 0.355E+02 0.205E+03 0.257E+02 0.457E-01 -.557E+00 -.352E+00 0.857E-03 0.346E-03 -.423E-03
0.147E+03 0.141E+03 -.905E+02 -.153E+03 -.144E+03 0.935E+02 0.563E+01 0.232E+01 -.306E+01 0.196E-03 0.266E-03 0.596E-03
-.198E+03 -.206E+02 0.663E+02 0.203E+03 0.246E+02 -.689E+02 -.452E+01 -.402E+01 0.262E+01 0.736E-03 0.992E-03 0.155E-03
0.166E+03 -.147E+03 0.390E+02 -.170E+03 0.152E+03 -.415E+02 0.371E+01 -.531E+01 0.246E+01 0.383E-05 -.214E-03 0.522E-03
0.222E+02 -.813E+01 0.799E+02 -.250E+02 0.746E+01 -.847E+02 0.277E+01 0.619E+00 0.488E+01 0.119E-03 0.159E-03 0.900E-04
0.239E+02 -.717E+02 0.209E+02 -.270E+02 0.762E+02 -.229E+02 0.312E+01 -.445E+01 0.195E+01 0.163E-03 0.130E-03 -.767E-04
-.389E+02 -.406E+02 -.545E+02 0.418E+02 0.414E+02 0.594E+02 -.285E+01 -.755E+00 -.486E+01 0.176E-03 0.637E-04 -.256E-04
0.438E+01 0.756E+02 -.373E+02 -.330E+01 -.807E+02 0.396E+02 -.108E+01 0.507E+01 -.230E+01 -.860E-05 0.897E-04 0.139E-03
0.434E+02 -.123E+02 -.654E+02 -.453E+02 0.158E+02 0.693E+02 0.191E+01 -.350E+01 -.398E+01 0.370E-04 0.661E-04 0.121E-03
0.669E+02 0.325E+02 0.344E+02 -.709E+02 -.332E+02 -.382E+02 0.396E+01 0.619E+00 0.386E+01 -.328E-04 0.633E-04 0.126E-03
0.428E+01 0.277E-02 0.276E+00 -.429E+01 -.305E-02 -.277E+00 0.938E-03 0.479E-03 -.112E-03 0.451E-05 0.561E-05 0.221E-05
-.610E+02 0.292E+02 0.628E+02 0.638E+02 -.317E+02 -.671E+02 -.273E+01 0.252E+01 0.425E+01 0.153E-03 0.150E-03 0.581E-04
-.799E+02 -.213E+02 -.393E+02 0.839E+02 0.231E+02 0.430E+02 -.397E+01 -.178E+01 -.366E+01 0.125E-03 0.121E-03 0.487E-04
0.865E+02 -.549E+01 0.203E+01 -.920E+02 0.429E+01 -.180E+01 0.548E+01 0.120E+01 -.207E+00 -.905E-04 0.115E-04 0.827E-04
0.166E+02 -.731E+02 -.354E+02 -.156E+02 0.777E+02 0.384E+02 -.953E+00 -.466E+01 -.301E+01 -.165E-04 0.373E-04 0.120E-03
0.188E+02 -.313E+02 0.685E+02 -.174E+02 0.323E+02 -.737E+02 -.137E+01 -.101E+01 0.530E+01 0.195E-04 0.676E-04 -.148E-04
-.106E+03 0.215E+03 -.335E+02 0.138E+03 -.230E+03 0.362E+02 -.317E+02 0.153E+02 -.275E+01 -.250E-03 0.410E-03 0.975E-03
-.172E+03 0.147E+03 -.668E+02 0.184E+03 -.168E+03 0.873E+02 -.120E+02 0.206E+02 -.205E+02 0.860E-04 0.775E-03 0.703E-03
0.116E+03 -.286E+02 -.151E+03 -.116E+03 0.197E+02 0.182E+03 -.807E+00 0.908E+01 -.303E+02 -.850E-04 0.154E-03 0.579E-03
-----------------------------------------------------------------------------------------------
0.340E+02 -.318E+02 0.487E+02 0.000E+00 0.746E-13 -.284E-13 -.340E+02 0.317E+02 -.487E+02 0.240E-02 0.473E-02 0.461E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.90329 9.29980 10.12174 -0.059282 -0.045317 -0.047205
7.49055 11.80580 9.01618 0.032833 0.069511 0.035169
7.44016 12.97772 9.65899 0.057796 -0.140703 0.000445
4.58075 7.41545 11.55368 0.054272 0.018111 -0.026312
8.28853 10.63590 9.51684 -0.071094 -0.017496 -0.031029
4.14103 11.44784 10.30734 0.054555 -0.036354 -0.013868
6.95024 11.67568 8.07133 -0.050639 -0.045050 0.041399
6.85172 13.81621 9.29224 -0.040860 0.101873 -0.060665
7.98965 13.12399 10.59286 -0.003631 0.035797 0.010807
4.78950 6.43221 11.99800 -0.002345 0.003133 -0.003389
4.20738 8.09766 12.33393 0.001331 -0.007411 -0.006014
3.80089 7.29839 10.78240 -0.005997 -0.019929 0.005719
24.64315 9.99251 9.69337 -0.000424 0.000746 -0.000433
8.81272 10.14757 8.67976 0.023991 -0.051746 -0.045144
9.04945 10.98769 10.22851 0.028648 -0.003921 0.088955
3.06605 11.20948 10.34864 0.014860 -0.004830 0.019603
4.32762 12.35962 10.89650 0.009069 -0.020796 -0.036786
4.41942 11.63928 9.25679 -0.014637 0.006632 0.049473
5.80503 7.90088 10.99352 -0.005015 -0.013599 0.002729
7.51859 9.63339 10.20360 0.084192 0.061256 0.008795
4.89079 10.37392 10.87475 -0.107622 0.110090 0.007751
-----------------------------------------------------------------------------------
total drift: 0.002050 -0.011289 0.001449
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1560014877 eV
energy without entropy= -112.1617993931 energy(sigma->0) = -112.15793412
d Force = 0.1157523E-02[ 0.994E-03, 0.132E-02] d Energy = 0.1243312E-02-0.858E-04
d Force = 0.1173302E+01[ 0.118E+01, 0.117E+01] d Ewald = 0.1173303E+01-0.612E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001243 1 .order -0.001158 -0.001322 -0.000994
(g-gl).g = 0.104E-01 g.g = 0.885E-02 gl.gl = 0.758E-02
g(Force) = 0.885E-02 g(Stress)= 0.000E+00 ortho = 0.806E-05
gamma = 1.37664
trial = 0.14911
opt step = 0.59646 (harmonic = 0.60085) maximal distance =0.02065939
next E = -112.157421 (d E = -0.00266)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 161( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.1049249E-01 (-0.2543354E+00)
number of electron 54.0000025 magnetization 2.0000002
augmentation part 2.4525923 magnetization 0.0432932
free energy = -0.112145511632E+03 energy without entropy= -0.112151309538E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 161( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.7999157E-02 (-0.4907204E-02)
number of electron 54.0000025 magnetization 2.0000002
augmentation part 2.4526551 magnetization 0.0434201
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0311
1.0311
free energy = -0.112153510789E+03 energy without entropy= -0.112159308694E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 161( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2165057E-02 (-0.1229300E-03)
number of electron 54.0000025 magnetization 2.0000001
augmentation part 2.4527453 magnetization 0.0433619
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4094
0.8855 1.9333
free energy = -0.112155675846E+03 energy without entropy= -0.112161473752E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 161( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.9327772E-03 (-0.6936992E-04)
number of electron 54.0000025 magnetization 2.0000001
augmentation part 2.4526310 magnetization 0.0433815
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3063
2.2816 0.9747 0.6628
free energy = -0.112154743069E+03 energy without entropy= -0.112160540975E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 161( 5) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2623904E-02 (-0.1384301E-04)
number of electron 54.0000025 magnetization 2.0000001
augmentation part 2.4526608 magnetization 0.0433421
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2224
2.3514 0.9576 0.9576 0.6230
free energy = -0.112157366973E+03 energy without entropy= -0.112163164878E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 161( 6) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.3878379E-04 (-0.2934598E-05)
number of electron 54.0000025 magnetization 2.0000001
augmentation part 2.4527192 magnetization 0.0433325
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2456
2.4243 1.2357 1.2357 0.7161 0.6160
free energy = -0.112157328189E+03 energy without entropy= -0.112163126094E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 161( 7) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1459185E-03 (-0.6217854E-06)
number of electron 54.0000025 magnetization 2.0000001
augmentation part 2.4527097 magnetization 0.0433327
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2258
2.4187 1.4321 1.2463 0.8251 0.8251 0.6078
free energy = -0.112157474108E+03 energy without entropy= -0.112163272013E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 161( 8) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) : 0.6743793E-05 (-0.2630564E-06)
number of electron 54.0000025 magnetization 2.0000001
augmentation part 2.4527097 magnetization 0.0433327
free energy = -0.112157467364E+03 energy without entropy= -0.112163265269E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9602 2 -59.0225 3 -58.8673 4 -59.4734 5 -59.9496
6 -59.6752 7 -42.2278 8 -42.2664 9 -42.1754 10 -41.7649
11 -41.6751 12 -41.7862 13 -19.2396 14 -42.0117 15 -42.0100
16 -41.8931 17 -41.8986 18 -41.9704 19 -80.3144 20 -80.5077
21 -80.5130
E-fermi : -4.2183 XC(G=0): -0.2627 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5482 1.00000
2 -25.0164 1.00000
3 -24.8065 1.00000
4 -19.5962 1.00000
5 -17.1826 1.00000
6 -16.7941 1.00000
7 -16.5056 1.00000
8 -14.2531 1.00000
9 -12.9407 1.00000
10 -12.1173 1.00000
11 -11.8854 1.00000
12 -11.4705 1.00000
13 -11.0169 1.00000
14 -10.9241 1.00000
15 -10.8205 1.00000
16 -10.4890 1.00000
17 -10.2999 1.00000
18 -9.9400 1.00000
19 -9.2701 1.00000
20 -8.2879 1.00000
21 -7.6081 1.00000
22 -7.5349 1.00000
23 -7.4109 1.00000
24 -7.2533 1.00000
25 -6.8568 1.00000
26 -6.7004 1.00000
27 -6.4712 1.00000
28 -4.3867 1.00000
29 -1.4914 -0.00000
30 -0.5310 -0.00000
31 -0.2764 -0.00000
32 -0.1577 -0.00000
33 -0.0559 -0.00000
34 0.0442 -0.00000
35 0.1656 -0.00000
36 0.2207 -0.00000
37 0.2569 -0.00000
38 0.2890 -0.00000
39 0.3436 -0.00000
40 0.3670 -0.00000
41 0.3781 -0.00000
42 0.4046 -0.00000
43 0.4060 -0.00000
44 0.4668 -0.00000
45 0.5065 -0.00000
46 0.5199 -0.00000
47 0.5503 -0.00000
48 0.5863 -0.00000
49 0.6218 -0.00000
50 0.6593 -0.00000
51 0.6724 -0.00000
52 0.6852 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4307 1.00000
2 -24.8941 1.00000
3 -24.7033 1.00000
4 -19.5836 1.00000
5 -17.1472 1.00000
6 -16.7661 1.00000
7 -16.4791 1.00000
8 -14.2127 1.00000
9 -12.8586 1.00000
10 -12.0701 1.00000
11 -11.8469 1.00000
12 -11.4066 1.00000
13 -10.9475 1.00000
14 -10.8771 1.00000
15 -10.7947 1.00000
16 -10.4609 1.00000
17 -10.2790 1.00000
18 -9.9196 1.00000
19 -9.2001 1.00000
20 -8.0065 1.00000
21 -7.5206 1.00000
22 -7.2684 1.00000
23 -7.1763 1.00000
24 -6.8227 1.00000
25 -6.5945 1.00000
26 -6.4055 1.00000
27 -2.7500 -0.00000
28 -1.4025 -0.00000
29 -0.4773 -0.00000
30 -0.2112 -0.00000
31 -0.1068 -0.00000
32 0.0372 -0.00000
33 0.1066 -0.00000
34 0.2007 -0.00000
35 0.2904 -0.00000
36 0.3073 -0.00000
37 0.3783 -0.00000
38 0.3977 -0.00000
39 0.4454 -0.00000
40 0.4742 -0.00000
41 0.4965 -0.00000
42 0.5160 -0.00000
43 0.5232 -0.00000
44 0.5676 -0.00000
45 0.5786 -0.00000
46 0.6254 -0.00000
47 0.6469 -0.00000
48 0.6818 -0.00000
49 0.7242 -0.00000
50 0.7339 -0.00000
51 0.7504 -0.00000
52 0.7915 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.678 27.462 0.000 -0.003 0.002 0.000 -0.005 0.004
27.462 38.330 0.000 -0.004 0.003 0.000 -0.007 0.005
0.000 0.000 4.364 0.000 -0.000 8.141 0.000 -0.000
-0.003 -0.004 0.000 4.368 0.002 0.000 8.149 0.003
0.002 0.003 -0.000 0.002 4.364 -0.000 0.003 8.141
0.000 0.000 8.141 0.000 -0.000 15.198 0.001 -0.001
-0.005 -0.007 0.000 8.149 0.003 0.001 15.212 0.006
0.004 0.005 -0.000 0.003 8.141 -0.001 0.006 15.198
pseudopotential strength for first ion, spin component: 2
19.609 27.366 0.002 0.020 0.009 0.004 0.038 0.017
27.366 38.197 0.003 0.028 0.012 0.006 0.053 0.023
0.002 0.003 4.339 -0.001 -0.001 8.096 -0.002 -0.002
0.020 0.028 -0.001 4.329 -0.004 -0.002 8.077 -0.006
0.009 0.012 -0.001 -0.004 4.340 -0.002 -0.006 8.097
0.004 0.006 8.096 -0.002 -0.002 15.114 -0.004 -0.004
0.038 0.053 -0.002 8.077 -0.006 -0.004 15.079 -0.012
0.017 0.023 -0.002 -0.006 8.097 -0.004 -0.012 15.116
total augmentation occupancy for first ion, spin component: 1
10.185 -5.321 0.065 2.905 0.902 -0.013 -1.048 -0.322
-5.321 3.103 -0.036 -1.950 -0.626 0.003 0.619 0.196
0.065 -0.036 5.151 -0.414 -0.323 -1.659 0.156 0.141
2.905 -1.950 -0.414 3.114 -0.750 0.156 -0.822 0.300
0.902 -0.626 -0.323 -0.750 5.552 0.141 0.302 -1.815
-0.013 0.003 -1.659 0.156 0.141 0.558 -0.057 -0.056
-1.048 0.619 0.156 -0.822 0.302 -0.057 0.255 -0.110
-0.322 0.196 0.141 0.300 -1.815 -0.056 -0.110 0.619
total augmentation occupancy for first ion, spin component: 2
0.597 -0.404 0.012 0.038 0.009 -0.001 0.022 0.007
-0.404 0.374 -0.031 -0.304 -0.091 0.003 0.015 0.005
0.012 -0.031 0.111 0.037 0.012 -0.044 0.000 0.001
0.038 -0.304 0.037 0.620 0.156 0.001 -0.062 -0.006
0.009 -0.091 0.012 0.156 0.162 0.001 -0.004 -0.052
-0.001 0.003 -0.044 0.001 0.001 0.017 -0.001 -0.001
0.022 0.015 0.000 -0.062 -0.004 -0.001 0.009 -0.003
0.007 0.005 0.001 -0.006 -0.052 -0.001 -0.003 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1026.49732 2653.64624 660.80323 230.57021 -667.04226 -511.11291
Hartree 1619.51032 3108.66074 1524.09941 233.98960 -537.48444 -435.07738
E(xc) -214.82528 -214.20669 -215.14751 -0.21670 -0.21517 0.12871
Local -3208.28269 -6319.63624 -2763.89470 -465.21746 1192.97945 944.03645
n-local -87.95099 -89.46997 -94.68024 1.24942 -4.31993 -3.18905
augment 13.83971 14.23317 15.42020 -0.29072 1.30087 0.67218
Kinetic 847.20537 842.79366 869.01063 -0.11391 14.87466 4.46481
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0620999 -3.0349552 -3.4448413 -0.0295631 0.0931774 -0.0771967
in kB -0.4088356 -0.4052114 -0.4599372 -0.0039471 0.0124406 -0.0103069
external PRESSURE = -0.4246614 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.396E+02 0.584E+02 0.134E+03 -.408E+02 -.586E+02 -.135E+03 0.120E+01 0.347E-01 0.614E+00 -.142E-03 0.761E-03 0.110E-02
-.304E+02 -.660E+02 0.139E+03 0.303E+02 0.658E+02 -.140E+03 0.705E-01 0.232E+00 0.310E+00 0.497E-03 0.363E-03 0.490E-03
-.358E+02 -.205E+03 -.249E+02 0.358E+02 0.205E+03 0.254E+02 0.116E+00 -.482E+00 -.305E+00 0.138E-02 0.440E-04 -.727E-03
0.147E+03 0.141E+03 -.910E+02 -.152E+03 -.143E+03 0.941E+02 0.560E+01 0.232E+01 -.308E+01 0.198E-03 0.372E-03 0.122E-02
-.198E+03 -.209E+02 0.651E+02 0.202E+03 0.248E+02 -.676E+02 -.449E+01 -.401E+01 0.260E+01 0.629E-03 0.929E-03 0.501E-03
0.166E+03 -.148E+03 0.387E+02 -.170E+03 0.153E+03 -.412E+02 0.370E+01 -.533E+01 0.244E+01 0.472E-03 -.974E-03 0.907E-03
0.224E+02 -.795E+01 0.796E+02 -.253E+02 0.727E+01 -.844E+02 0.279E+01 0.638E+00 0.484E+01 0.250E-03 0.153E-03 0.275E-03
0.233E+02 -.716E+02 0.212E+02 -.264E+02 0.761E+02 -.232E+02 0.306E+01 -.445E+01 0.196E+01 0.351E-03 0.121E-03 -.114E-03
-.390E+02 -.407E+02 -.541E+02 0.418E+02 0.415E+02 0.588E+02 -.284E+01 -.772E+00 -.479E+01 0.257E-03 0.173E-04 -.748E-04
0.393E+01 0.754E+02 -.375E+02 -.283E+01 -.804E+02 0.398E+02 -.112E+01 0.505E+01 -.231E+01 -.381E-04 0.259E-03 0.210E-03
0.430E+02 -.124E+02 -.653E+02 -.449E+02 0.159E+02 0.693E+02 0.187E+01 -.350E+01 -.396E+01 0.154E-03 0.156E-04 0.143E-03
0.669E+02 0.327E+02 0.340E+02 -.709E+02 -.334E+02 -.378E+02 0.397E+01 0.644E+00 0.383E+01 0.457E-04 0.958E-04 0.282E-03
0.429E+01 0.239E-02 0.276E+00 -.429E+01 -.267E-02 -.276E+00 0.936E-03 0.466E-03 -.103E-03 -.175E-04 0.499E-06 0.927E-06
-.614E+02 0.291E+02 0.626E+02 0.642E+02 -.317E+02 -.669E+02 -.277E+01 0.252E+01 0.426E+01 0.136E-03 0.150E-03 0.150E-03
-.797E+02 -.211E+02 -.397E+02 0.837E+02 0.229E+02 0.435E+02 -.396E+01 -.176E+01 -.368E+01 0.104E-03 0.767E-04 0.982E-04
0.865E+02 -.568E+01 0.159E+01 -.920E+02 0.450E+01 -.133E+01 0.548E+01 0.118E+01 -.238E+00 -.123E-03 -.144E-03 0.146E-03
0.163E+02 -.731E+02 -.353E+02 -.153E+02 0.778E+02 0.383E+02 -.972E+00 -.466E+01 -.300E+01 0.739E-04 -.397E-04 0.247E-03
0.191E+02 -.312E+02 0.686E+02 -.177E+02 0.322E+02 -.738E+02 -.133E+01 -.100E+01 0.531E+01 0.165E-03 -.250E-04 -.826E-04
-.105E+03 0.215E+03 -.313E+02 0.136E+03 -.231E+03 0.336E+02 -.317E+02 0.154E+02 -.240E+01 -.844E-03 0.951E-03 0.260E-02
-.172E+03 0.147E+03 -.667E+02 0.184E+03 -.168E+03 0.872E+02 -.120E+02 0.209E+02 -.205E+02 0.458E-03 0.132E-02 0.115E-02
0.116E+03 -.277E+02 -.151E+03 -.115E+03 0.186E+02 0.181E+03 -.869E+00 0.920E+01 -.302E+02 0.924E-03 -.876E-03 0.152E-02
-----------------------------------------------------------------------------------------------
0.343E+02 -.321E+02 0.483E+02 -.568E-13 -.103E-12 0.114E-12 -.343E+02 0.321E+02 -.483E+02 0.493E-02 0.357E-02 0.100E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.89793 9.30078 10.11662 -0.046442 -0.121477 -0.014125
7.49201 11.80805 9.01944 -0.036744 -0.039521 -0.064147
7.44813 12.98313 9.65256 0.121087 0.032440 0.158634
4.58123 7.40959 11.55271 0.090420 0.042666 -0.020892
8.28443 10.63613 9.52292 -0.054922 -0.016537 0.032765
4.13775 11.44805 10.30797 0.000231 0.011816 -0.037364
6.94505 11.67344 8.07698 -0.016198 -0.036791 0.079529
6.86721 13.82710 9.28024 -0.014563 0.036356 -0.042251
8.00390 13.13496 10.58703 -0.075120 0.012751 -0.105647
4.79755 6.42829 11.99986 -0.020487 0.029310 -0.012528
4.21235 8.09602 12.33367 0.009477 -0.045513 -0.044712
3.79721 7.28723 10.78526 0.014639 -0.014663 0.030172
24.64289 9.99288 9.69376 -0.000231 0.000637 -0.000348
8.81337 10.15022 8.68974 0.040514 -0.076699 -0.095682
9.04327 10.98480 10.23847 0.021708 0.007673 0.092326
3.06238 11.21304 10.35553 0.005722 -0.004935 0.021980
4.32857 12.36061 10.89470 0.015948 -0.020307 -0.038498
4.40803 11.63759 9.25512 -0.002929 0.011890 0.042711
5.80352 7.89531 10.98300 -0.075172 0.029782 -0.005237
7.51376 9.62958 10.20488 0.085897 0.110167 -0.023202
4.88597 10.37416 10.87051 -0.062833 0.050954 0.046516
-----------------------------------------------------------------------------------
total drift: -0.002066 -0.009610 -0.000115
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1574673638 eV
energy without entropy= -112.1632652692 energy(sigma->0) = -112.15940000
d Force = 0.1588395E-02[ 0.196E-03, 0.298E-02] d Energy = 0.1465876E-02 0.123E-03
d Force = 0.3583494E+01[ 0.363E+01, 0.354E+01] d Ewald = 0.3583513E+01-0.186E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 162( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.2296719E-02 (-0.4460200E-01)
number of electron 54.0000026 magnetization 2.0000001
augmentation part 2.4527400 magnetization 0.0433697
free energy = -0.112155177388E+03 energy without entropy= -0.112160975294E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 162( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2550460E-02 (-0.8720507E-03)
number of electron 54.0000026 magnetization 2.0000001
augmentation part 2.4527465 magnetization 0.0434736
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0606
1.0606
free energy = -0.112157727849E+03 energy without entropy= -0.112163525754E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 162( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.8597270E-03 (-0.2047540E-04)
number of electron 54.0000026 magnetization 2.0000001
augmentation part 2.4527470 magnetization 0.0434568
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4624
0.8887 2.0361
free energy = -0.112158587576E+03 energy without entropy= -0.112164385481E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 162( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.4532953E-03 (-0.1497051E-04)
number of electron 54.0000026 magnetization 2.0000001
augmentation part 2.4528402 magnetization 0.0434685
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3072
2.3205 0.9499 0.6510
free energy = -0.112158134280E+03 energy without entropy= -0.112163932186E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 162( 5) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1071156E-02 (-0.2576058E-05)
number of electron 54.0000026 magnetization 2.0000001
augmentation part 2.4528350 magnetization 0.0434565
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2464
2.3615 1.0010 1.0010 0.6221
free energy = -0.112159205436E+03 energy without entropy= -0.112165003342E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 162( 6) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) : 0.8553146E-04 (-0.8541462E-06)
number of electron 54.0000026 magnetization 2.0000001
augmentation part 2.4527787 magnetization 0.0434583
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2636
2.4485 1.2728 1.2728 0.6925 0.6316
free energy = -0.112159119905E+03 energy without entropy= -0.112164917810E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 162( 7) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.9815161E-04 (-0.1994321E-06)
number of electron 54.0000026 magnetization 2.0000001
augmentation part 2.4527872 magnetization 0.0434592
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2315
2.4402 1.3019 1.3019 0.8681 0.8681 0.6089
free energy = -0.112159218056E+03 energy without entropy= -0.112165015962E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 162( 8) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.9521649E-05 (-0.7183586E-07)
number of electron 54.0000026 magnetization 2.0000001
augmentation part 2.4527872 magnetization 0.0434592
free energy = -0.112159208535E+03 energy without entropy= -0.112165006440E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9700 2 -59.0214 3 -58.8675 4 -59.4789 5 -59.9458
6 -59.6710 7 -42.2358 8 -42.2411 9 -42.1929 10 -41.7646
11 -41.6770 12 -41.7830 13 -17.7683 14 -41.9938 15 -41.9931
16 -41.8880 17 -41.8960 18 -41.9763 19 -80.3255 20 -80.5072
21 -80.5153
E-fermi : -4.2279 XC(G=0): -0.2633 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5548 1.00000
2 -25.0240 1.00000
3 -24.8209 1.00000
4 -19.5882 1.00000
5 -17.1798 1.00000
6 -16.7886 1.00000
7 -16.5040 1.00000
8 -14.2574 1.00000
9 -12.9451 1.00000
10 -12.1168 1.00000
11 -11.8812 1.00000
12 -11.4735 1.00000
13 -11.0185 1.00000
14 -10.9267 1.00000
15 -10.8225 1.00000
16 -10.4942 1.00000
17 -10.3049 1.00000
18 -9.9310 1.00000
19 -9.2759 1.00000
20 -8.2883 1.00000
21 -7.6026 1.00000
22 -7.5348 1.00000
23 -7.4069 1.00000
24 -7.2541 1.00000
25 -6.8527 1.00000
26 -6.7005 1.00000
27 -6.4679 1.00000
28 -4.3962 1.00000
29 -1.4920 -0.00000
30 -0.5311 -0.00000
31 -0.2745 -0.00000
32 -0.1555 -0.00000
33 -0.0563 -0.00000
34 0.0409 -0.00000
35 0.1727 -0.00000
36 0.2209 -0.00000
37 0.2509 -0.00000
38 0.2958 -0.00000
39 0.3406 -0.00000
40 0.3595 -0.00000
41 0.3792 -0.00000
42 0.4040 -0.00000
43 0.4143 -0.00000
44 0.4707 -0.00000
45 0.5074 -0.00000
46 0.5217 -0.00000
47 0.5548 -0.00000
48 0.5765 -0.00000
49 0.6227 -0.00000
50 0.6565 -0.00000
51 0.6733 -0.00000
52 0.6890 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4373 1.00000
2 -24.9015 1.00000
3 -24.7175 1.00000
4 -19.5756 1.00000
5 -17.1441 1.00000
6 -16.7605 1.00000
7 -16.4774 1.00000
8 -14.2167 1.00000
9 -12.8629 1.00000
10 -12.0681 1.00000
11 -11.8435 1.00000
12 -11.4097 1.00000
13 -10.9482 1.00000
14 -10.8808 1.00000
15 -10.7966 1.00000
16 -10.4660 1.00000
17 -10.2839 1.00000
18 -9.9103 1.00000
19 -9.2063 1.00000
20 -8.0058 1.00000
21 -7.5149 1.00000
22 -7.2643 1.00000
23 -7.1765 1.00000
24 -6.8185 1.00000
25 -6.5948 1.00000
26 -6.4024 1.00000
27 -2.7609 -0.00000
28 -1.4040 -0.00000
29 -0.4724 -0.00000
30 -0.2105 -0.00000
31 -0.1073 -0.00000
32 0.0382 -0.00000
33 0.1058 -0.00000
34 0.2047 -0.00000
35 0.2851 -0.00000
36 0.3083 -0.00000
37 0.3811 -0.00000
38 0.3963 -0.00000
39 0.4390 -0.00000
40 0.4786 -0.00000
41 0.4922 -0.00000
42 0.5141 -0.00000
43 0.5254 -0.00000
44 0.5598 -0.00000
45 0.5753 -0.00000
46 0.6224 -0.00000
47 0.6535 -0.00000
48 0.6805 -0.00000
49 0.7182 -0.00000
50 0.7324 -0.00000
51 0.7424 -0.00000
52 0.7885 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.679 27.463 0.000 -0.003 0.002 0.000 -0.005 0.004
27.463 38.331 0.000 -0.004 0.003 0.000 -0.007 0.005
0.000 0.000 4.364 0.000 -0.000 8.141 0.000 -0.000
-0.003 -0.004 0.000 4.368 0.002 0.000 8.149 0.003
0.002 0.003 -0.000 0.002 4.364 -0.000 0.003 8.141
0.000 0.000 8.141 0.000 -0.000 15.198 0.001 -0.001
-0.005 -0.007 0.000 8.149 0.003 0.001 15.212 0.006
0.004 0.005 -0.000 0.003 8.141 -0.001 0.006 15.198
pseudopotential strength for first ion, spin component: 2
19.610 27.367 0.002 0.020 0.009 0.004 0.038 0.017
27.367 38.199 0.003 0.028 0.012 0.005 0.053 0.023
0.002 0.003 4.339 -0.001 -0.001 8.096 -0.002 -0.002
0.020 0.028 -0.001 4.329 -0.003 -0.002 8.077 -0.006
0.009 0.012 -0.001 -0.003 4.340 -0.002 -0.006 8.097
0.004 0.005 8.096 -0.002 -0.002 15.114 -0.004 -0.004
0.038 0.053 -0.002 8.077 -0.006 -0.004 15.079 -0.012
0.017 0.023 -0.002 -0.006 8.097 -0.004 -0.012 15.116
total augmentation occupancy for first ion, spin component: 1
10.146 -5.298 0.044 2.901 0.894 -0.005 -1.046 -0.319
-5.298 3.091 -0.023 -1.948 -0.621 -0.002 0.618 0.194
0.044 -0.023 5.147 -0.418 -0.321 -1.658 0.158 0.140
2.901 -1.948 -0.418 3.106 -0.740 0.157 -0.819 0.297
0.894 -0.621 -0.321 -0.740 5.518 0.140 0.298 -1.802
-0.005 -0.002 -1.658 0.157 0.140 0.558 -0.058 -0.055
-1.046 0.618 0.158 -0.819 0.298 -0.058 0.254 -0.108
-0.319 0.194 0.140 0.297 -1.802 -0.055 -0.108 0.614
total augmentation occupancy for first ion, spin component: 2
0.596 -0.404 0.012 0.039 0.009 -0.001 0.022 0.007
-0.404 0.374 -0.031 -0.305 -0.091 0.003 0.015 0.005
0.012 -0.031 0.111 0.037 0.011 -0.044 0.000 0.001
0.039 -0.305 0.037 0.621 0.156 0.001 -0.062 -0.006
0.009 -0.091 0.011 0.156 0.161 0.001 -0.004 -0.052
-0.001 0.003 -0.044 0.001 0.001 0.017 -0.001 -0.001
0.022 0.015 0.000 -0.062 -0.004 -0.001 0.009 -0.003
0.007 0.005 0.001 -0.006 -0.052 -0.001 -0.003 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1024.77258 2655.47751 659.38697 232.18383 -667.00855 -509.47933
Hartree 1618.65455 3109.55186 1522.70077 234.76406 -536.94052 -434.07545
E(xc) -214.81778 -214.19516 -215.14302 -0.21301 -0.21697 0.12993
Local -3205.80196 -6322.28882 -2761.04279 -467.47715 1192.30088 941.44131
n-local -87.99544 -89.46149 -94.66244 1.24642 -4.31342 -3.16944
augment 13.84832 14.22713 15.41865 -0.29077 1.30255 0.67062
Kinetic 847.29696 842.63225 868.98103 -0.17278 14.87635 4.39420
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0986249 -3.1125645 -3.4166977 0.0405999 0.0003181 -0.0881645
in kB -0.4137122 -0.4155734 -0.4561796 0.0054207 0.0000425 -0.0117713
external PRESSURE = -0.4284884 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.397E+02 0.581E+02 0.134E+03 -.410E+02 -.582E+02 -.135E+03 0.122E+01 0.958E-01 0.646E+00 -.582E-04 -.112E-02 0.802E-03
-.302E+02 -.662E+02 0.139E+03 0.301E+02 0.659E+02 -.139E+03 0.676E-01 0.240E+00 0.345E+00 -.241E-03 -.654E-03 0.481E-03
-.360E+02 -.205E+03 -.247E+02 0.359E+02 0.205E+03 0.251E+02 0.874E-01 -.458E+00 -.374E+00 0.899E-03 -.177E-03 0.537E-04
0.146E+03 0.141E+03 -.913E+02 -.152E+03 -.143E+03 0.944E+02 0.559E+01 0.232E+01 -.311E+01 0.646E-03 -.264E-03 0.526E-03
-.198E+03 -.213E+02 0.648E+02 0.202E+03 0.253E+02 -.674E+02 -.445E+01 -.403E+01 0.258E+01 -.893E-03 -.901E-03 0.111E-02
0.166E+03 -.148E+03 0.388E+02 -.170E+03 0.153E+03 -.413E+02 0.368E+01 -.533E+01 0.245E+01 0.425E-03 -.152E-02 0.270E-03
0.226E+02 -.788E+01 0.795E+02 -.255E+02 0.719E+01 -.843E+02 0.281E+01 0.651E+00 0.484E+01 -.733E-04 -.170E-03 0.958E-04
0.231E+02 -.715E+02 0.213E+02 -.261E+02 0.759E+02 -.233E+02 0.302E+01 -.442E+01 0.197E+01 0.193E-03 0.545E-04 -.371E-04
-.391E+02 -.408E+02 -.540E+02 0.420E+02 0.416E+02 0.588E+02 -.286E+01 -.790E+00 -.481E+01 0.126E-03 -.324E-04 0.352E-04
0.379E+01 0.754E+02 -.376E+02 -.269E+01 -.804E+02 0.399E+02 -.112E+01 0.504E+01 -.231E+01 0.986E-04 0.195E-03 0.266E-04
0.429E+02 -.125E+02 -.654E+02 -.447E+02 0.159E+02 0.693E+02 0.187E+01 -.350E+01 -.396E+01 0.248E-03 -.193E-03 -.943E-05
0.670E+02 0.328E+02 0.338E+02 -.709E+02 -.335E+02 -.376E+02 0.397E+01 0.657E+00 0.381E+01 0.224E-03 -.341E-04 0.155E-03
0.429E+01 0.229E-02 0.276E+00 -.429E+01 -.256E-02 -.276E+00 0.932E-03 0.467E-03 -.700E-04 -.129E-04 -.861E-05 0.212E-05
-.615E+02 0.290E+02 0.625E+02 0.643E+02 -.316E+02 -.668E+02 -.278E+01 0.251E+01 0.423E+01 -.175E-03 -.208E-03 0.168E-03
-.796E+02 -.211E+02 -.398E+02 0.836E+02 0.228E+02 0.436E+02 -.394E+01 -.175E+01 -.368E+01 -.130E-03 -.171E-03 0.243E-03
0.866E+02 -.576E+01 0.139E+01 -.920E+02 0.459E+01 -.112E+01 0.548E+01 0.117E+01 -.256E+00 -.140E-03 -.344E-03 0.478E-04
0.161E+02 -.732E+02 -.353E+02 -.151E+02 0.779E+02 0.382E+02 -.983E+00 -.466E+01 -.299E+01 0.756E-04 -.107E-03 0.208E-03
0.192E+02 -.312E+02 0.687E+02 -.178E+02 0.322E+02 -.740E+02 -.131E+01 -.100E+01 0.533E+01 0.117E-03 -.277E-03 -.214E-03
-.105E+03 0.215E+03 -.302E+02 0.136E+03 -.231E+03 0.325E+02 -.317E+02 0.154E+02 -.224E+01 -.283E-03 -.935E-03 0.104E-02
-.171E+03 0.147E+03 -.669E+02 0.183E+03 -.168E+03 0.875E+02 -.120E+02 0.210E+02 -.205E+02 -.882E-03 -.157E-02 0.155E-02
0.116E+03 -.272E+02 -.151E+03 -.115E+03 0.179E+02 0.181E+03 -.924E+00 0.926E+01 -.302E+02 0.118E-02 -.337E-02 0.118E-02
-----------------------------------------------------------------------------------------------
0.343E+02 -.324E+02 0.483E+02 0.000E+00 0.391E-13 -.284E-13 -.343E+02 0.324E+02 -.483E+02 0.135E-02 -.118E-01 0.774E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.89520 9.29978 10.11437 -0.026819 -0.080200 0.002181
7.49218 11.80851 9.02003 -0.027834 0.004961 0.007879
7.45278 12.98572 9.65176 0.041074 0.048177 0.032758
4.58247 7.40769 11.55207 0.058674 0.022038 -0.019103
8.28212 10.63604 9.52577 0.024493 -0.009282 0.012829
4.13642 11.44827 10.30780 -0.035116 0.027525 -0.022439
6.94274 11.67211 8.08020 -0.024266 -0.032075 0.056994
6.87337 13.83197 9.27486 0.027590 -0.025583 -0.008135
8.00886 13.13959 10.58344 -0.043024 0.014589 -0.056477
4.80059 6.42703 12.00047 -0.020391 0.037057 -0.015312
4.21448 8.09483 12.33306 0.011087 -0.047462 -0.048166
3.79587 7.28250 10.78677 0.029158 -0.010169 0.041910
24.64278 9.99304 9.69392 0.000299 0.000680 -0.000303
8.81410 10.15042 8.69271 0.026308 -0.058793 -0.073498
9.04100 10.98371 10.24360 -0.000813 0.007481 0.065221
3.06095 11.21443 10.35860 0.001031 -0.000522 0.018459
4.32914 12.36078 10.89352 0.018337 -0.009799 -0.036000
4.40334 11.63704 9.25493 0.007936 0.016207 0.014321
5.80205 7.89338 10.97865 -0.063686 0.037352 -0.006334
7.51278 9.62929 10.20514 0.003564 0.074760 -0.011100
4.88328 10.37485 10.86932 -0.007602 -0.016942 0.044315
-----------------------------------------------------------------------------------
total drift: -0.013508 -0.010377 0.000156
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1592085348 eV
energy without entropy= -112.1650064402 energy(sigma->0) = -112.16114117
d Force = 0.1671542E-02[ 0.117E-02, 0.218E-02] d Energy = 0.1741171E-02-0.696E-04
d Force = 0.1309693E+01[ 0.132E+01, 0.130E+01] d Ewald = 0.1309695E+01-0.157E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001741 1 .order -0.001672 -0.002178 -0.001165
(g-gl).g = 0.677E-02 g.g = 0.879E-02 gl.gl = 0.885E-02
g(Force) = 0.879E-02 g(Stress)= 0.000E+00 ortho = 0.439E-03
gamma = 0.76525
trial = 0.23858
opt step = 0.40082 (harmonic = 0.51333) maximal distance =0.01034238
next E = -112.159627 (d E = -0.00216)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 163( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.2022985E-02 (-0.2062688E-01)
number of electron 54.0000027 magnetization 2.0000001
augmentation part 2.4528205 magnetization 0.0434832
free energy = -0.112157195071E+03 energy without entropy= -0.112162992977E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 163( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1595987E-02 (-0.4038439E-03)
number of electron 54.0000027 magnetization 2.0000001
augmentation part 2.4528144 magnetization 0.0435544
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0604
1.0604
free energy = -0.112158791058E+03 energy without entropy= -0.112164588964E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 163( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.5728271E-03 (-0.9501793E-05)
number of electron 54.0000027 magnetization 2.0000001
augmentation part 2.4528212 magnetization 0.0435426
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4614
0.8862 2.0366
free energy = -0.112159363886E+03 energy without entropy= -0.112165161791E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 163( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.3198580E-03 (-0.6992785E-05)
number of electron 54.0000027 magnetization 2.0000001
augmentation part 2.4528867 magnetization 0.0435516
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3067
2.3235 0.9467 0.6499
free energy = -0.112159044028E+03 energy without entropy= -0.112164841933E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 163( 5) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.7193144E-03 (-0.1236703E-05)
number of electron 54.0000027 magnetization 2.0000001
augmentation part 2.4528836 magnetization 0.0435430
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2429
2.3628 0.9934 0.9934 0.6220
free energy = -0.112159763342E+03 energy without entropy= -0.112165561247E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 163( 6) ---------------------------------------
eigenvalue-minimisations : 172
total energy-change (2. order) : 0.6153741E-04 (-0.4023700E-06)
number of electron 54.0000027 magnetization 2.0000001
augmentation part 2.4528447 magnetization 0.0435445
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2616
2.4469 1.2692 1.2692 0.6902 0.6327
free energy = -0.112159701805E+03 energy without entropy= -0.112165499710E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 163( 7) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.6184571E-04 (-0.9595765E-07)
number of electron 54.0000027 magnetization 2.0000001
augmentation part 2.4528503 magnetization 0.0435450
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2310
2.4396 1.2992 1.2992 0.8693 0.8693 0.6093
free energy = -0.112159763650E+03 energy without entropy= -0.112165561556E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 163( 8) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) : 0.1351388E-05 (-0.3551674E-07)
number of electron 54.0000027 magnetization 2.0000001
augmentation part 2.4528503 magnetization 0.0435450
free energy = -0.112159762299E+03 energy without entropy= -0.112165560204E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9770 2 -59.0206 3 -58.8676 4 -59.4830 5 -59.9433
6 -59.6680 7 -42.2409 8 -42.2237 9 -42.2046 10 -41.7651
11 -41.6790 12 -41.7815 13 -17.5814 14 -41.9814 15 -41.9815
16 -41.8845 17 -41.8941 18 -41.9802 19 -80.3337 20 -80.5072
21 -80.5169
E-fermi : -4.2347 XC(G=0): -0.2651 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5596 1.00000
2 -25.0293 1.00000
3 -24.8312 1.00000
4 -19.5825 1.00000
5 -17.1781 1.00000
6 -16.7850 1.00000
7 -16.5031 1.00000
8 -14.2602 1.00000
9 -12.9482 1.00000
10 -12.1166 1.00000
11 -11.8783 1.00000
12 -11.4756 1.00000
13 -11.0197 1.00000
14 -10.9286 1.00000
15 -10.8240 1.00000
16 -10.4982 1.00000
17 -10.3087 1.00000
18 -9.9248 1.00000
19 -9.2797 1.00000
20 -8.2887 1.00000
21 -7.5990 1.00000
22 -7.5348 1.00000
23 -7.4044 1.00000
24 -7.2550 1.00000
25 -6.8499 1.00000
26 -6.7007 1.00000
27 -6.4657 1.00000
28 -4.4031 1.00000
29 -1.4923 -0.00000
30 -0.5318 -0.00000
31 -0.2759 -0.00000
32 -0.1548 -0.00000
33 -0.0584 -0.00000
34 0.0372 -0.00000
35 0.1743 -0.00000
36 0.2192 -0.00000
37 0.2484 -0.00000
38 0.2953 -0.00000
39 0.3364 -0.00000
40 0.3568 -0.00000
41 0.3768 -0.00000
42 0.4006 -0.00000
43 0.4155 -0.00000
44 0.4723 -0.00000
45 0.5060 -0.00000
46 0.5206 -0.00000
47 0.5524 -0.00000
48 0.5725 -0.00000
49 0.6205 -0.00000
50 0.6518 -0.00000
51 0.6736 -0.00000
52 0.6897 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4421 1.00000
2 -24.9067 1.00000
3 -24.7275 1.00000
4 -19.5699 1.00000
5 -17.1422 1.00000
6 -16.7567 1.00000
7 -16.4764 1.00000
8 -14.2194 1.00000
9 -12.8659 1.00000
10 -12.0669 1.00000
11 -11.8412 1.00000
12 -11.4119 1.00000
13 -10.9487 1.00000
14 -10.8835 1.00000
15 -10.7980 1.00000
16 -10.4698 1.00000
17 -10.2877 1.00000
18 -9.9039 1.00000
19 -9.2104 1.00000
20 -8.0054 1.00000
21 -7.5114 1.00000
22 -7.2617 1.00000
23 -7.1770 1.00000
24 -6.8155 1.00000
25 -6.5953 1.00000
26 -6.4004 1.00000
27 -2.7684 -0.00000
28 -1.4050 -0.00000
29 -0.4710 -0.00000
30 -0.2111 -0.00000
31 -0.1080 -0.00000
32 0.0373 -0.00000
33 0.1050 -0.00000
34 0.2073 -0.00000
35 0.2825 -0.00000
36 0.3076 -0.00000
37 0.3812 -0.00000
38 0.3974 -0.00000
39 0.4378 -0.00000
40 0.4799 -0.00000
41 0.4877 -0.00000
42 0.5138 -0.00000
43 0.5242 -0.00000
44 0.5575 -0.00000
45 0.5731 -0.00000
46 0.6227 -0.00000
47 0.6513 -0.00000
48 0.6791 -0.00000
49 0.7158 -0.00000
50 0.7307 -0.00000
51 0.7405 -0.00000
52 0.7863 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.680 27.464 -0.000 -0.003 0.002 -0.000 -0.005 0.003
27.464 38.333 -0.000 -0.004 0.002 -0.000 -0.007 0.005
-0.000 -0.000 4.364 0.000 -0.000 8.141 0.000 -0.000
-0.003 -0.004 0.000 4.368 0.002 0.000 8.149 0.003
0.002 0.002 -0.000 0.002 4.364 -0.000 0.003 8.141
-0.000 -0.000 8.141 0.000 -0.000 15.198 0.000 -0.001
-0.005 -0.007 0.000 8.149 0.003 0.000 15.212 0.006
0.003 0.005 -0.000 0.003 8.141 -0.001 0.006 15.198
pseudopotential strength for first ion, spin component: 2
19.610 27.368 0.002 0.020 0.009 0.004 0.038 0.016
27.368 38.200 0.003 0.028 0.012 0.005 0.053 0.023
0.002 0.003 4.339 -0.001 -0.001 8.096 -0.002 -0.002
0.020 0.028 -0.001 4.329 -0.003 -0.002 8.077 -0.006
0.009 0.012 -0.001 -0.003 4.340 -0.002 -0.006 8.097
0.004 0.005 8.096 -0.002 -0.002 15.115 -0.004 -0.004
0.038 0.053 -0.002 8.077 -0.006 -0.004 15.079 -0.012
0.016 0.023 -0.002 -0.006 8.097 -0.004 -0.012 15.116
total augmentation occupancy for first ion, spin component: 1
10.120 -5.283 0.030 2.899 0.888 0.001 -1.044 -0.316
-5.283 3.082 -0.014 -1.947 -0.617 -0.005 0.617 0.192
0.030 -0.014 5.144 -0.421 -0.320 -1.657 0.159 0.140
2.899 -1.947 -0.421 3.101 -0.734 0.158 -0.817 0.294
0.888 -0.617 -0.320 -0.734 5.495 0.140 0.296 -1.793
0.001 -0.005 -1.657 0.158 0.140 0.557 -0.058 -0.055
-1.044 0.617 0.159 -0.817 0.296 -0.058 0.253 -0.108
-0.316 0.192 0.140 0.294 -1.793 -0.055 -0.108 0.611
total augmentation occupancy for first ion, spin component: 2
0.596 -0.404 0.012 0.039 0.009 -0.001 0.022 0.007
-0.404 0.374 -0.030 -0.305 -0.091 0.003 0.015 0.005
0.012 -0.030 0.110 0.036 0.011 -0.044 0.000 0.001
0.039 -0.305 0.036 0.621 0.155 0.001 -0.062 -0.006
0.009 -0.091 0.011 0.155 0.161 0.001 -0.004 -0.051
-0.001 0.003 -0.044 0.001 0.001 0.017 -0.001 -0.001
0.022 0.015 0.000 -0.062 -0.004 -0.001 0.009 -0.003
0.007 0.005 0.001 -0.006 -0.051 -0.001 -0.003 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1023.59898 2656.71142 658.42788 233.28084 -666.98516 -508.37074
Hartree 1618.06998 3110.15094 1521.75320 235.29213 -536.57103 -433.39331
E(xc) -214.81250 -214.18709 -215.13974 -0.21048 -0.21817 0.13077
Local -3204.11123 -6324.07405 -2759.11096 -469.01544 1191.83976 939.67733
n-local -88.03753 -89.45672 -94.65826 1.24079 -4.31222 -3.15829
augment 13.85411 14.22304 15.41754 -0.29087 1.30369 0.66954
Kinetic 847.35857 842.52142 868.95980 -0.21345 14.87699 4.34655
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1354869 -3.1668986 -3.4063885 0.0835309 -0.0661387 -0.0981533
in kB -0.4186338 -0.4228278 -0.4548032 0.0111526 -0.0088305 -0.0131049
external PRESSURE = -0.4320883 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.398E+02 0.578E+02 0.135E+03 -.410E+02 -.580E+02 -.135E+03 0.124E+01 0.140E+00 0.668E+00 -.105E-03 -.102E-02 0.558E-03
-.301E+02 -.663E+02 0.139E+03 0.300E+02 0.660E+02 -.139E+03 0.660E-01 0.246E+00 0.370E+00 -.315E-03 -.643E-03 0.384E-03
-.361E+02 -.205E+03 -.245E+02 0.360E+02 0.205E+03 0.249E+02 0.682E-01 -.445E+00 -.422E+00 0.504E-03 -.275E-03 0.964E-04
0.146E+03 0.141E+03 -.916E+02 -.152E+03 -.143E+03 0.947E+02 0.558E+01 0.232E+01 -.313E+01 0.505E-03 -.330E-03 0.314E-03
-.198E+03 -.215E+02 0.647E+02 0.202E+03 0.256E+02 -.672E+02 -.443E+01 -.404E+01 0.256E+01 -.819E-03 -.844E-03 0.832E-03
0.166E+03 -.148E+03 0.389E+02 -.170E+03 0.154E+03 -.413E+02 0.367E+01 -.534E+01 0.245E+01 0.330E-03 -.126E-02 0.165E-03
0.227E+02 -.783E+01 0.795E+02 -.256E+02 0.714E+01 -.843E+02 0.282E+01 0.659E+00 0.484E+01 -.912E-04 -.171E-03 0.705E-04
0.230E+02 -.714E+02 0.214E+02 -.259E+02 0.757E+02 -.234E+02 0.300E+01 -.440E+01 0.197E+01 0.112E-03 0.700E-05 -.137E-04
-.392E+02 -.408E+02 -.540E+02 0.421E+02 0.416E+02 0.588E+02 -.288E+01 -.802E+00 -.482E+01 0.634E-04 -.493E-04 0.447E-04
0.370E+01 0.753E+02 -.376E+02 -.259E+01 -.803E+02 0.399E+02 -.113E+01 0.504E+01 -.231E+01 0.870E-04 0.126E-03 -.394E-05
0.428E+02 -.125E+02 -.654E+02 -.447E+02 0.159E+02 0.693E+02 0.187E+01 -.350E+01 -.396E+01 0.193E-03 -.178E-03 -.262E-04
0.670E+02 0.329E+02 0.337E+02 -.709E+02 -.336E+02 -.374E+02 0.397E+01 0.666E+00 0.380E+01 0.189E-03 -.529E-04 0.100E-03
0.429E+01 0.222E-02 0.275E+00 -.429E+01 -.249E-02 -.276E+00 0.932E-03 0.463E-03 -.534E-04 -.123E-04 -.801E-05 0.207E-05
-.616E+02 0.290E+02 0.624E+02 0.644E+02 -.315E+02 -.666E+02 -.278E+01 0.250E+01 0.422E+01 -.181E-03 -.198E-03 0.133E-03
-.795E+02 -.210E+02 -.399E+02 0.835E+02 0.228E+02 0.437E+02 -.393E+01 -.174E+01 -.368E+01 -.136E-03 -.164E-03 0.189E-03
0.866E+02 -.581E+01 0.126E+01 -.920E+02 0.464E+01 -.973E+00 0.548E+01 0.117E+01 -.267E+00 -.795E-04 -.285E-03 0.242E-04
0.160E+02 -.732E+02 -.352E+02 -.150E+02 0.779E+02 0.382E+02 -.989E+00 -.467E+01 -.299E+01 0.558E-04 -.119E-03 0.140E-03
0.192E+02 -.312E+02 0.687E+02 -.179E+02 0.322E+02 -.741E+02 -.130E+01 -.100E+01 0.534E+01 0.780E-04 -.247E-03 -.153E-03
-.104E+03 0.215E+03 -.295E+02 0.136E+03 -.231E+03 0.317E+02 -.318E+02 0.154E+02 -.214E+01 -.181E-03 -.985E-03 0.683E-03
-.171E+03 0.147E+03 -.671E+02 0.183E+03 -.168E+03 0.877E+02 -.119E+02 0.210E+02 -.206E+02 -.840E-03 -.148E-02 0.114E-02
0.116E+03 -.269E+02 -.151E+03 -.115E+03 0.175E+02 0.181E+03 -.960E+00 0.929E+01 -.303E+02 0.842E-03 -.267E-02 0.802E-03
-----------------------------------------------------------------------------------------------
0.343E+02 -.326E+02 0.483E+02 0.000E+00 0.568E-13 -.568E-13 -.343E+02 0.326E+02 -.483E+02 0.201E-03 -.109E-01 0.548E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.89335 9.29910 10.11283 -0.004168 -0.049247 0.013629
7.49229 11.80882 9.02043 -0.021675 0.035248 0.057277
7.45594 12.98748 9.65122 -0.013284 0.054985 -0.052768
4.58331 7.40640 11.55164 0.037169 0.009363 -0.017203
8.28055 10.63597 9.52771 0.077439 -0.004465 -0.000251
4.13551 11.44842 10.30768 -0.060442 0.039243 -0.013525
6.94117 11.67120 8.08240 -0.030170 -0.028967 0.041692
6.87755 13.83527 9.27121 0.055476 -0.067587 0.014880
8.01223 13.14273 10.58099 -0.021325 0.015736 -0.023065
4.80266 6.42617 12.00089 -0.020757 0.042262 -0.017373
4.21593 8.09402 12.33264 0.011775 -0.048987 -0.050671
3.79497 7.27929 10.78780 0.038836 -0.007115 0.050013
24.64271 9.99315 9.69402 0.000239 0.000562 -0.000366
8.81460 10.15056 8.69473 0.016170 -0.046731 -0.058566
9.03946 10.98297 10.24708 -0.016504 0.007286 0.046819
3.05997 11.21538 10.36068 -0.002507 0.002384 0.015950
4.32953 12.36090 10.89272 0.019544 -0.002876 -0.034453
4.40016 11.63667 9.25481 0.014804 0.018974 -0.005047
5.80104 7.89207 10.97569 -0.056516 0.042837 -0.006666
7.51212 9.62909 10.20531 -0.053673 0.050432 -0.003177
4.88145 10.37532 10.86851 0.029572 -0.063336 0.042870
-----------------------------------------------------------------------------------
total drift: -0.012355 -0.007965 0.002057
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1597622989 eV
energy without entropy= -112.1655602043 energy(sigma->0) = -112.16169493
d Force = 0.5460063E-03[ 0.299E-03, 0.793E-03] d Energy = 0.5537641E-03-0.776E-05
d Force = 0.8987614E+00[ 0.902E+00, 0.895E+00] d Ewald = 0.8987618E+00-0.424E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 164( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.6266203E-02 (-0.8246384E-01)
number of electron 54.0000027 magnetization 2.0000001
augmentation part 2.4528692 magnetization 0.0435920
free energy = -0.112153497448E+03 energy without entropy= -0.112159295353E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 164( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3742945E-02 (-0.1613077E-02)
number of electron 54.0000026 magnetization 2.0000001
augmentation part 2.4529195 magnetization 0.0437364
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0570
1.0570
free energy = -0.112157240392E+03 energy without entropy= -0.112163038298E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 164( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1173846E-02 (-0.3756730E-04)
number of electron 54.0000027 magnetization 2.0000001
augmentation part 2.4528945 magnetization 0.0437183
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4599
0.8894 2.0303
free energy = -0.112158414239E+03 energy without entropy= -0.112164212144E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 164( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.6179950E-03 (-0.2767825E-04)
number of electron 54.0000026 magnetization 2.0000001
augmentation part 2.4530072 magnetization 0.0437350
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3075
2.3190 0.9527 0.6509
free energy = -0.112157796244E+03 energy without entropy= -0.112163594149E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 164( 5) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1501741E-02 (-0.4820224E-05)
number of electron 54.0000027 magnetization 2.0000001
augmentation part 2.4530076 magnetization 0.0437180
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2429
2.3626 0.9937 0.9937 0.6215
free energy = -0.112159297985E+03 energy without entropy= -0.112165095891E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 164( 6) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) : 0.1541767E-03 (-0.1457470E-05)
number of electron 54.0000027 magnetization 2.0000001
augmentation part 2.4529271 magnetization 0.0437223
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2529
2.4424 1.2562 1.2562 0.6812 0.6283
free energy = -0.112159143808E+03 energy without entropy= -0.112164941714E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 164( 7) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1604227E-03 (-0.2453029E-06)
number of electron 54.0000027 magnetization 2.0000001
augmentation part 2.4529433 magnetization 0.0437229
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2373
2.4386 1.2930 1.2930 0.8964 0.8964 0.6064
free energy = -0.112159304231E+03 energy without entropy= -0.112165102136E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 164( 8) ---------------------------------------
eigenvalue-minimisations : 172
total energy-change (2. order) :-0.3169324E-05 (-0.1656604E-06)
number of electron 54.0000027 magnetization 2.0000001
augmentation part 2.4529433 magnetization 0.0437229
free energy = -0.112159307400E+03 energy without entropy= -0.112165105306E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9906 2 -59.0191 3 -58.8680 4 -59.4908 5 -59.9384
6 -59.6626 7 -42.2513 8 -42.1892 9 -42.2281 10 -41.7654
11 -41.6823 12 -41.7776 13 -18.3277 14 -41.9569 15 -41.9584
16 -41.8777 17 -41.8908 18 -41.9882 19 -80.3493 20 -80.5070
21 -80.5206
E-fermi : -4.2481 XC(G=0): -0.2680 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5692 1.00000
2 -25.0402 1.00000
3 -24.8510 1.00000
4 -19.5712 1.00000
5 -17.1748 1.00000
6 -16.7779 1.00000
7 -16.5005 1.00000
8 -14.2660 1.00000
9 -12.9544 1.00000
10 -12.1169 1.00000
11 -11.8725 1.00000
12 -11.4793 1.00000
13 -11.0222 1.00000
14 -10.9323 1.00000
15 -10.8270 1.00000
16 -10.5055 1.00000
17 -10.3159 1.00000
18 -9.9124 1.00000
19 -9.2873 1.00000
20 -8.2894 1.00000
21 -7.5920 1.00000
22 -7.5347 1.00000
23 -7.3993 1.00000
24 -7.2564 1.00000
25 -6.8446 1.00000
26 -6.7005 1.00000
27 -6.4608 1.00000
28 -4.4165 1.00000
29 -1.4932 -0.00000
30 -0.5290 -0.00000
31 -0.2768 -0.00000
32 -0.1539 -0.00000
33 -0.0561 -0.00000
34 0.0348 -0.00000
35 0.1746 -0.00000
36 0.2186 -0.00000
37 0.2449 -0.00000
38 0.2946 -0.00000
39 0.3364 -0.00000
40 0.3558 -0.00000
41 0.3755 -0.00000
42 0.3982 -0.00000
43 0.4150 -0.00000
44 0.4714 -0.00000
45 0.5039 -0.00000
46 0.5190 -0.00000
47 0.5479 -0.00000
48 0.5689 -0.00000
49 0.6190 -0.00000
50 0.6480 -0.00000
51 0.6709 -0.00000
52 0.6886 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4516 1.00000
2 -24.9172 1.00000
3 -24.7470 1.00000
4 -19.5585 1.00000
5 -17.1385 1.00000
6 -16.7494 1.00000
7 -16.4738 1.00000
8 -14.2249 1.00000
9 -12.8719 1.00000
10 -12.0652 1.00000
11 -11.8362 1.00000
12 -11.4157 1.00000
13 -10.9499 1.00000
14 -10.8887 1.00000
15 -10.8009 1.00000
16 -10.4770 1.00000
17 -10.2947 1.00000
18 -9.8913 1.00000
19 -9.2185 1.00000
20 -8.0046 1.00000
21 -7.5045 1.00000
22 -7.2564 1.00000
23 -7.1776 1.00000
24 -6.8097 1.00000
25 -6.5959 1.00000
26 -6.3957 1.00000
27 -2.7834 -0.00000
28 -1.4072 -0.00000
29 -0.4687 -0.00000
30 -0.2118 -0.00000
31 -0.1065 -0.00000
32 0.0398 -0.00000
33 0.1014 -0.00000
34 0.2070 -0.00000
35 0.2780 -0.00000
36 0.3044 -0.00000
37 0.3801 -0.00000
38 0.3955 -0.00000
39 0.4340 -0.00000
40 0.4772 -0.00000
41 0.4834 -0.00000
42 0.5111 -0.00000
43 0.5211 -0.00000
44 0.5537 -0.00000
45 0.5694 -0.00000
46 0.6183 -0.00000
47 0.6465 -0.00000
48 0.6747 -0.00000
49 0.7098 -0.00000
50 0.7259 -0.00000
51 0.7375 -0.00000
52 0.7838 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.681 27.466 -0.000 -0.003 0.002 -0.000 -0.005 0.003
27.466 38.335 -0.000 -0.004 0.002 -0.000 -0.007 0.005
-0.000 -0.000 4.364 0.000 -0.000 8.141 0.000 -0.000
-0.003 -0.004 0.000 4.368 0.002 0.000 8.149 0.003
0.002 0.002 -0.000 0.002 4.364 -0.000 0.003 8.141
-0.000 -0.000 8.141 0.000 -0.000 15.198 0.000 -0.001
-0.005 -0.007 0.000 8.149 0.003 0.000 15.213 0.006
0.003 0.005 -0.000 0.003 8.141 -0.001 0.006 15.198
pseudopotential strength for first ion, spin component: 2
19.611 27.369 0.002 0.020 0.009 0.004 0.038 0.016
27.369 38.202 0.003 0.028 0.012 0.005 0.053 0.023
0.002 0.003 4.339 -0.001 -0.001 8.096 -0.002 -0.002
0.020 0.028 -0.001 4.329 -0.003 -0.002 8.077 -0.006
0.009 0.012 -0.001 -0.003 4.340 -0.002 -0.006 8.097
0.004 0.005 8.096 -0.002 -0.002 15.115 -0.004 -0.004
0.038 0.053 -0.002 8.077 -0.006 -0.004 15.079 -0.012
0.016 0.023 -0.002 -0.006 8.097 -0.004 -0.012 15.116
total augmentation occupancy for first ion, spin component: 1
10.069 -5.253 0.002 2.893 0.876 0.012 -1.042 -0.312
-5.253 3.066 0.003 -1.944 -0.610 -0.011 0.615 0.190
0.002 0.003 5.139 -0.426 -0.318 -1.655 0.161 0.139
2.893 -1.944 -0.426 3.090 -0.722 0.160 -0.812 0.290
0.876 -0.610 -0.318 -0.722 5.448 0.139 0.291 -1.776
0.012 -0.011 -1.655 0.160 0.139 0.557 -0.059 -0.055
-1.042 0.615 0.161 -0.812 0.291 -0.059 0.251 -0.106
-0.312 0.190 0.139 0.290 -1.776 -0.055 -0.106 0.604
total augmentation occupancy for first ion, spin component: 2
0.595 -0.403 0.011 0.040 0.009 -0.001 0.021 0.007
-0.403 0.374 -0.029 -0.306 -0.091 0.003 0.015 0.005
0.011 -0.029 0.110 0.035 0.011 -0.044 0.000 0.001
0.040 -0.306 0.035 0.621 0.155 0.001 -0.062 -0.006
0.009 -0.091 0.011 0.155 0.160 0.001 -0.004 -0.051
-0.001 0.003 -0.044 0.001 0.001 0.017 -0.001 -0.001
0.021 0.015 0.000 -0.062 -0.004 -0.001 0.009 -0.003
0.007 0.005 0.001 -0.006 -0.051 -0.001 -0.003 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1021.24985 2659.15164 656.51934 235.47392 -666.93704 -506.15898
Hartree 1616.89460 3111.32700 1519.86341 236.34548 -535.83000 -432.02789
E(xc) -214.80143 -214.17047 -215.13267 -0.20540 -0.22058 0.13239
Local -3200.72094 -6327.59512 -2755.26198 -472.08846 1190.91488 936.15327
n-local -88.12681 -89.45257 -94.64181 1.22790 -4.31128 -3.13508
augment 13.86565 14.21470 15.41497 -0.29106 1.30611 0.66728
Kinetic 847.48032 842.29711 868.91459 -0.29483 14.87771 4.25152
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2146264 -3.2835670 -3.3800068 0.1675590 -0.2002072 -0.1174772
in kB -0.4292001 -0.4384047 -0.4512809 0.0223716 -0.0267306 -0.0156849
external PRESSURE = -0.4396286 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.399E+02 0.573E+02 0.135E+03 -.412E+02 -.575E+02 -.135E+03 0.128E+01 0.224E+00 0.712E+00 0.156E-03 -.218E-02 0.716E-03
-.299E+02 -.664E+02 0.139E+03 0.298E+02 0.663E+02 -.139E+03 0.632E-01 0.258E+00 0.420E+00 -.625E-03 -.124E-02 0.594E-03
-.364E+02 -.204E+03 -.241E+02 0.362E+02 0.205E+03 0.244E+02 0.345E-01 -.418E+00 -.519E+00 0.710E-03 -.505E-03 0.177E-03
0.146E+03 0.141E+03 -.921E+02 -.152E+03 -.144E+03 0.952E+02 0.557E+01 0.231E+01 -.316E+01 0.117E-02 -.533E-03 0.338E-03
-.197E+03 -.221E+02 0.643E+02 0.202E+03 0.261E+02 -.669E+02 -.437E+01 -.406E+01 0.254E+01 -.150E-02 -.171E-02 0.140E-02
0.166E+03 -.149E+03 0.389E+02 -.170E+03 0.154E+03 -.414E+02 0.365E+01 -.534E+01 0.246E+01 0.813E-04 -.142E-02 -.214E-03
0.230E+02 -.774E+01 0.794E+02 -.258E+02 0.704E+01 -.842E+02 0.285E+01 0.676E+00 0.484E+01 -.180E-03 -.324E-03 0.984E-04
0.227E+02 -.712E+02 0.217E+02 -.255E+02 0.754E+02 -.236E+02 0.295E+01 -.436E+01 0.198E+01 0.156E-03 -.489E-05 -.197E-04
-.394E+02 -.409E+02 -.539E+02 0.423E+02 0.418E+02 0.588E+02 -.291E+01 -.826E+00 -.485E+01 0.844E-04 -.893E-04 0.838E-04
0.351E+01 0.752E+02 -.378E+02 -.239E+01 -.802E+02 0.401E+02 -.114E+01 0.502E+01 -.232E+01 0.171E-03 0.244E-03 -.592E-04
0.427E+02 -.125E+02 -.654E+02 -.445E+02 0.160E+02 0.693E+02 0.186E+01 -.350E+01 -.396E+01 0.357E-03 -.343E-03 -.893E-04
0.670E+02 0.330E+02 0.334E+02 -.710E+02 -.337E+02 -.371E+02 0.398E+01 0.684E+00 0.377E+01 0.371E-03 -.930E-04 0.160E-03
0.429E+01 0.207E-02 0.275E+00 -.429E+01 -.234E-02 -.275E+00 0.940E-03 0.448E-03 -.487E-04 -.177E-04 -.146E-04 0.284E-05
-.617E+02 0.289E+02 0.622E+02 0.645E+02 -.314E+02 -.664E+02 -.278E+01 0.248E+01 0.419E+01 -.337E-03 -.368E-03 0.233E-03
-.794E+02 -.209E+02 -.401E+02 0.832E+02 0.226E+02 0.438E+02 -.391E+01 -.172E+01 -.367E+01 -.253E-03 -.322E-03 0.298E-03
0.866E+02 -.591E+01 0.983E+00 -.921E+02 0.476E+01 -.680E+00 0.548E+01 0.116E+01 -.291E+00 -.199E-03 -.413E-03 -.120E-04
0.159E+02 -.733E+02 -.352E+02 -.148E+02 0.780E+02 0.381E+02 -.100E+01 -.467E+01 -.299E+01 0.420E-04 -.120E-03 0.196E-03
0.194E+02 -.312E+02 0.688E+02 -.180E+02 0.322E+02 -.742E+02 -.129E+01 -.100E+01 0.537E+01 0.903E-04 -.368E-03 -.317E-03
-.104E+03 0.215E+03 -.282E+02 0.136E+03 -.231E+03 0.301E+02 -.318E+02 0.155E+02 -.193E+01 -.348E-04 -.186E-02 0.141E-02
-.170E+03 0.148E+03 -.674E+02 0.182E+03 -.169E+03 0.880E+02 -.118E+02 0.212E+02 -.207E+02 -.141E-02 -.271E-02 0.169E-02
0.115E+03 -.262E+02 -.151E+03 -.114E+03 0.167E+02 0.181E+03 -.103E+01 0.936E+01 -.303E+02 0.178E-02 -.461E-02 0.947E-03
-----------------------------------------------------------------------------------------------
0.343E+02 -.329E+02 0.483E+02 0.568E-13 -.497E-13 -.114E-12 -.343E+02 0.329E+02 -.483E+02 0.619E-03 -.190E-01 0.763E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.88964 9.29774 10.10977 0.035647 0.008377 0.036271
7.49252 11.80945 9.02123 -0.008457 0.097645 0.156383
7.46227 12.99099 9.65013 -0.118074 0.068494 -0.226591
4.58500 7.40382 11.55077 -0.009253 -0.015807 -0.011961
8.27742 10.63584 9.53160 0.186012 0.005346 -0.028557
4.13370 11.44872 10.30744 -0.110539 0.061801 0.006851
6.93803 11.66938 8.08678 -0.041977 -0.022248 0.011676
6.88593 13.84188 9.26389 0.109974 -0.150844 0.061803
8.01896 13.14902 10.57611 0.022521 0.018652 0.044410
4.80681 6.42446 12.00172 -0.021613 0.053183 -0.021434
4.21884 8.09240 12.33179 0.013177 -0.051734 -0.055568
3.79316 7.27286 10.78986 0.058550 -0.000447 0.066540
24.64256 9.99337 9.69423 0.000125 0.000730 -0.000322
8.81559 10.15083 8.69878 -0.004228 -0.022461 -0.028783
9.03637 10.98149 10.25405 -0.047779 0.007473 0.010076
3.05803 11.21728 10.36485 -0.008979 0.008764 0.011188
4.33031 12.36113 10.89112 0.021985 0.011106 -0.031387
4.39378 11.63592 9.25455 0.028230 0.024768 -0.043259
5.79903 7.88944 10.96977 -0.042847 0.052328 -0.011396
7.51078 9.62870 10.20567 -0.166758 0.001454 0.013005
4.87779 10.37626 10.86688 0.104284 -0.156580 0.041054
-----------------------------------------------------------------------------------
total drift: -0.009847 -0.011929 0.001134
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1593074004 eV
energy without entropy= -112.1651053058 energy(sigma->0) = -112.16124004
d Force =-0.3654019E-03[-0.133E-02, 0.599E-03] d Energy =-0.4548985E-03 0.895E-04
d Force = 0.1817337E+01[ 0.183E+01, 0.180E+01] d Ewald = 0.1817342E+01-0.440E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 165( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.3258198E-02 (-0.3920918E-01)
number of electron 54.0000027 magnetization 2.0000001
augmentation part 2.4528891 magnetization 0.0436902
free energy = -0.112156046033E+03 energy without entropy= -0.112161843939E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 165( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2415409E-02 (-0.7664833E-03)
number of electron 54.0000027 magnetization 2.0000001
augmentation part 2.4530115 magnetization 0.0435823
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0578
1.0578
free energy = -0.112158461443E+03 energy without entropy= -0.112164259348E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 165( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.8038848E-03 (-0.1933187E-04)
number of electron 54.0000027 magnetization 2.0000001
augmentation part 2.4529489 magnetization 0.0435974
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4853
0.8811 2.0896
free energy = -0.112159265328E+03 energy without entropy= -0.112165063233E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 165( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.4099623E-03 (-0.1313915E-04)
number of electron 54.0000027 magnetization 2.0000001
augmentation part 2.4528260 magnetization 0.0435941
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3064
2.3366 0.9259 0.6567
free energy = -0.112158855365E+03 energy without entropy= -0.112164653271E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 165( 5) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.9522882E-03 (-0.2281519E-05)
number of electron 54.0000027 magnetization 2.0000001
augmentation part 2.4528429 magnetization 0.0436004
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2411
2.3635 0.9900 0.9900 0.6211
free energy = -0.112159807653E+03 energy without entropy= -0.112165605559E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 165( 6) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) : 0.3565704E-04 (-0.7114676E-06)
number of electron 54.0000027 magnetization 2.0000001
augmentation part 2.4529121 magnetization 0.0435967
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2557
2.4410 1.2545 1.2545 0.7009 0.6276
free energy = -0.112159771996E+03 energy without entropy= -0.112165569902E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 165( 7) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.7378344E-04 (-0.1609777E-06)
number of electron 54.0000027 magnetization 2.0000001
augmentation part 2.4529043 magnetization 0.0435955
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2435
2.4411 1.3315 1.3315 0.8726 0.8726 0.6115
free energy = -0.112159845780E+03 energy without entropy= -0.112165643685E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 165( 8) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.1502915E-04 (-0.5836788E-07)
number of electron 54.0000027 magnetization 2.0000001
augmentation part 2.4528963 magnetization 0.0435967
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2700
2.5334 1.7462 1.1249 1.1249 1.0626 0.6836 0.6140
free energy = -0.112159830751E+03 energy without entropy= -0.112165628656E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 165( 9) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4755064E-04 (-0.2594825E-07)
number of electron 54.0000027 magnetization 2.0000001
augmentation part 2.4528953 magnetization 0.0435968
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2106
2.5744 1.6878 1.2442 1.0386 1.0386 0.8105 0.6146 0.6757
free energy = -0.112159878301E+03 energy without entropy= -0.112165676207E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 165( 10) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.1340450E-06 (-0.5396894E-08)
number of electron 54.0000027 magnetization 2.0000001
augmentation part 2.4528953 magnetization 0.0435968
free energy = -0.112159878167E+03 energy without entropy= -0.112165676073E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9817 2 -59.0200 3 -58.8675 4 -59.4865 5 -59.9417
6 -59.6659 7 -42.2438 8 -42.2125 9 -42.2115 10 -41.7664
11 -41.6812 12 -41.7815 13 -17.1374 14 -41.9736 15 -41.9741
16 -41.8822 17 -41.8928 18 -41.9826 19 -80.3394 20 -80.5075
21 -80.5180
E-fermi : -4.2393 XC(G=0): -0.2658 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5630 1.00000
2 -25.0329 1.00000
3 -24.8381 1.00000
4 -19.5788 1.00000
5 -17.1773 1.00000
6 -16.7827 1.00000
7 -16.5030 1.00000
8 -14.2618 1.00000
9 -12.9504 1.00000
10 -12.1166 1.00000
11 -11.8766 1.00000
12 -11.4772 1.00000
13 -11.0208 1.00000
14 -10.9299 1.00000
15 -10.8248 1.00000
16 -10.5012 1.00000
17 -10.3118 1.00000
18 -9.9208 1.00000
19 -9.2819 1.00000
20 -8.2891 1.00000
21 -7.5971 1.00000
22 -7.5348 1.00000
23 -7.4029 1.00000
24 -7.2562 1.00000
25 -6.8481 1.00000
26 -6.7012 1.00000
27 -6.4645 1.00000
28 -4.4077 1.00000
29 -1.4924 -0.00000
30 -0.5379 -0.00000
31 -0.2830 -0.00000
32 -0.1547 -0.00000
33 -0.0665 -0.00000
34 0.0300 -0.00000
35 0.1736 -0.00000
36 0.2125 -0.00000
37 0.2504 -0.00000
38 0.2886 -0.00000
39 0.3217 -0.00000
40 0.3595 -0.00000
41 0.3696 -0.00000
42 0.3987 -0.00000
43 0.4097 -0.00000
44 0.4745 -0.00000
45 0.4948 -0.00000
46 0.5214 -0.00000
47 0.5538 -0.00000
48 0.5817 -0.00000
49 0.6116 -0.00000
50 0.6507 -0.00000
51 0.6690 -0.00000
52 0.6851 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4454 1.00000
2 -24.9101 1.00000
3 -24.7343 1.00000
4 -19.5662 1.00000
5 -17.1413 1.00000
6 -16.7543 1.00000
7 -16.4764 1.00000
8 -14.2210 1.00000
9 -12.8680 1.00000
10 -12.0662 1.00000
11 -11.8398 1.00000
12 -11.4135 1.00000
13 -10.9493 1.00000
14 -10.8854 1.00000
15 -10.7988 1.00000
16 -10.4728 1.00000
17 -10.2907 1.00000
18 -9.8998 1.00000
19 -9.2128 1.00000
20 -8.0053 1.00000
21 -7.5096 1.00000
22 -7.2602 1.00000
23 -7.1779 1.00000
24 -6.8135 1.00000
25 -6.5961 1.00000
26 -6.3993 1.00000
27 -2.7730 -0.00000
28 -1.4055 -0.00000
29 -0.4734 -0.00000
30 -0.2167 -0.00000
31 -0.1127 -0.00000
32 0.0300 -0.00000
33 0.1126 -0.00000
34 0.2102 -0.00000
35 0.2896 -0.00000
36 0.3038 -0.00000
37 0.3750 -0.00000
38 0.4126 -0.00000
39 0.4534 -0.00000
40 0.4792 -0.00000
41 0.4874 -0.00000
42 0.5160 -0.00000
43 0.5259 -0.00000
44 0.5589 -0.00000
45 0.5717 -0.00000
46 0.6428 -0.00000
47 0.6584 -0.00000
48 0.6788 -0.00000
49 0.7228 -0.00000
50 0.7395 -0.00000
51 0.7479 -0.00000
52 0.7831 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.680 27.465 -0.000 -0.003 0.002 -0.000 -0.005 0.003
27.465 38.333 -0.000 -0.004 0.002 -0.000 -0.007 0.005
-0.000 -0.000 4.364 0.000 -0.000 8.141 0.000 -0.000
-0.003 -0.004 0.000 4.368 0.002 0.000 8.149 0.003
0.002 0.002 -0.000 0.002 4.364 -0.000 0.003 8.141
-0.000 -0.000 8.141 0.000 -0.000 15.198 0.000 -0.001
-0.005 -0.007 0.000 8.149 0.003 0.000 15.213 0.006
0.003 0.005 -0.000 0.003 8.141 -0.001 0.006 15.198
pseudopotential strength for first ion, spin component: 2
19.611 27.369 0.002 0.020 0.009 0.004 0.038 0.016
27.369 38.200 0.003 0.028 0.012 0.005 0.053 0.023
0.002 0.003 4.339 -0.001 -0.001 8.096 -0.002 -0.002
0.020 0.028 -0.001 4.329 -0.003 -0.002 8.077 -0.006
0.009 0.012 -0.001 -0.003 4.340 -0.002 -0.006 8.097
0.004 0.005 8.096 -0.002 -0.002 15.115 -0.004 -0.004
0.038 0.053 -0.002 8.077 -0.006 -0.004 15.079 -0.012
0.016 0.023 -0.002 -0.006 8.097 -0.004 -0.012 15.116
total augmentation occupancy for first ion, spin component: 1
10.104 -5.273 0.021 2.897 0.884 0.004 -1.044 -0.315
-5.273 3.077 -0.009 -1.946 -0.615 -0.007 0.617 0.191
0.021 -0.009 5.143 -0.422 -0.319 -1.656 0.159 0.140
2.897 -1.946 -0.422 3.097 -0.730 0.159 -0.815 0.293
0.884 -0.615 -0.319 -0.730 5.480 0.139 0.294 -1.788
0.004 -0.007 -1.656 0.159 0.139 0.557 -0.058 -0.055
-1.044 0.617 0.159 -0.815 0.294 -0.058 0.252 -0.107
-0.315 0.191 0.140 0.293 -1.788 -0.055 -0.107 0.609
total augmentation occupancy for first ion, spin component: 2
0.596 -0.403 0.011 0.039 0.009 -0.001 0.022 0.007
-0.403 0.374 -0.030 -0.305 -0.091 0.003 0.015 0.005
0.011 -0.030 0.110 0.036 0.011 -0.044 0.000 0.001
0.039 -0.305 0.036 0.621 0.155 0.001 -0.062 -0.006
0.009 -0.091 0.011 0.155 0.160 0.001 -0.004 -0.051
-0.001 0.003 -0.044 0.001 0.001 0.017 -0.001 -0.001
0.022 0.015 0.000 -0.062 -0.004 -0.001 0.009 -0.003
0.007 0.005 0.001 -0.006 -0.051 -0.001 -0.003 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1022.86973 2657.47316 657.83382 233.96205 -666.97042 -507.68311
Hartree 1617.70640 3110.52217 1521.16753 235.62212 -536.34273 -432.96969
E(xc) -214.80910 -214.18196 -215.13754 -0.20891 -0.21890 0.13132
Local -3203.05987 -6325.17727 -2757.91593 -469.97303 1191.55440 938.58214
n-local -88.06600 -89.45725 -94.65242 1.23637 -4.31163 -3.15060
augment 13.85765 14.22054 15.41681 -0.29097 1.30433 0.66888
Kinetic 847.39657 842.45250 868.94638 -0.23902 14.87690 4.31722
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1604771 -3.2039625 -3.3972018 0.1086169 -0.1080402 -0.1038311
in kB -0.4219704 -0.4277763 -0.4535766 0.0145020 -0.0144250 -0.0138630
external PRESSURE = -0.4344411 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.398E+02 0.576E+02 0.135E+03 -.411E+02 -.578E+02 -.135E+03 0.125E+01 0.166E+00 0.682E+00 -.289E-04 0.599E-03 -.178E-03
-.300E+02 -.663E+02 0.139E+03 0.300E+02 0.661E+02 -.139E+03 0.662E-01 0.249E+00 0.386E+00 0.200E-03 0.274E-03 -.154E-03
-.362E+02 -.205E+03 -.244E+02 0.361E+02 0.205E+03 0.247E+02 0.577E-01 -.437E+00 -.451E+00 -.889E-06 0.190E-03 -.662E-05
0.146E+03 0.141E+03 -.917E+02 -.152E+03 -.143E+03 0.948E+02 0.558E+01 0.231E+01 -.313E+01 -.270E-03 0.224E-04 -.662E-04
-.198E+03 -.217E+02 0.646E+02 0.202E+03 0.257E+02 -.671E+02 -.441E+01 -.404E+01 0.256E+01 0.378E-03 0.450E-03 -.268E-03
0.166E+03 -.148E+03 0.389E+02 -.170E+03 0.154E+03 -.413E+02 0.366E+01 -.534E+01 0.246E+01 -.844E-04 0.415E-03 0.532E-04
0.228E+02 -.780E+01 0.795E+02 -.257E+02 0.711E+01 -.843E+02 0.283E+01 0.664E+00 0.484E+01 0.457E-04 0.832E-04 -.368E-04
0.229E+02 -.713E+02 0.215E+02 -.258E+02 0.756E+02 -.235E+02 0.298E+01 -.439E+01 0.198E+01 -.398E-04 0.196E-04 0.394E-05
-.393E+02 -.409E+02 -.539E+02 0.422E+02 0.417E+02 0.588E+02 -.289E+01 -.809E+00 -.483E+01 -.198E-05 0.203E-04 -.124E-04
0.364E+01 0.753E+02 -.377E+02 -.253E+01 -.803E+02 0.400E+02 -.113E+01 0.503E+01 -.232E+01 -.444E-04 -.745E-04 0.199E-04
0.428E+02 -.125E+02 -.654E+02 -.446E+02 0.159E+02 0.693E+02 0.186E+01 -.350E+01 -.396E+01 -.944E-04 0.780E-04 0.391E-04
0.670E+02 0.329E+02 0.336E+02 -.709E+02 -.336E+02 -.373E+02 0.397E+01 0.671E+00 0.379E+01 -.939E-04 0.140E-04 -.479E-04
0.429E+01 0.216E-02 0.275E+00 -.429E+01 -.245E-02 -.276E+00 0.927E-03 0.460E-03 -.496E-04 -.132E-05 0.502E-05 0.772E-06
-.616E+02 0.289E+02 0.623E+02 0.644E+02 -.315E+02 -.666E+02 -.278E+01 0.249E+01 0.421E+01 0.873E-04 0.919E-04 -.573E-04
-.795E+02 -.210E+02 -.400E+02 0.834E+02 0.227E+02 0.437E+02 -.393E+01 -.173E+01 -.367E+01 0.638E-04 0.866E-04 -.682E-04
0.866E+02 -.584E+01 0.117E+01 -.921E+02 0.468E+01 -.882E+00 0.548E+01 0.117E+01 -.275E+00 0.399E-04 0.117E-03 -.598E-05
0.160E+02 -.733E+02 -.352E+02 -.150E+02 0.779E+02 0.382E+02 -.994E+00 -.467E+01 -.299E+01 -.198E-04 0.478E-04 -.509E-04
0.193E+02 -.312E+02 0.687E+02 -.180E+02 0.322E+02 -.741E+02 -.130E+01 -.100E+01 0.535E+01 -.304E-04 0.114E-03 0.702E-04
-.104E+03 0.215E+03 -.291E+02 0.136E+03 -.231E+03 0.312E+02 -.318E+02 0.155E+02 -.207E+01 -.818E-04 0.310E-03 -.515E-03
-.170E+03 0.147E+03 -.672E+02 0.182E+03 -.168E+03 0.878E+02 -.119E+02 0.211E+02 -.206E+02 0.504E-03 0.802E-03 -.403E-03
0.116E+03 -.267E+02 -.151E+03 -.115E+03 0.173E+02 0.181E+03 -.982E+00 0.931E+01 -.303E+02 -.584E-03 0.130E-02 -.269E-03
-----------------------------------------------------------------------------------------------
0.343E+02 -.327E+02 0.483E+02 -.284E-13 -.462E-13 0.227E-12 -.343E+02 0.327E+02 -.483E+02 -.576E-04 0.497E-02 -.195E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.89220 9.29868 10.11188 0.008468 -0.030538 0.020518
7.49236 11.80902 9.02067 -0.016713 0.054583 0.088646
7.45791 12.98857 9.65088 -0.045233 0.059007 -0.106369
4.58384 7.40560 11.55137 0.022907 0.001815 -0.015582
8.27958 10.63593 9.52892 0.110936 -0.001230 -0.009597
4.13495 11.44851 10.30760 -0.076848 0.046446 -0.007159
6.94019 11.67063 8.08376 -0.033889 -0.026929 0.032260
6.88015 13.83733 9.26893 0.072571 -0.093422 0.029318
8.01432 13.14469 10.57948 -0.007738 0.016617 -0.002262
4.80395 6.42564 12.00115 -0.021039 0.045660 -0.018683
4.21683 8.09352 12.33237 0.012170 -0.049861 -0.052262
3.79441 7.27729 10.78844 0.044914 -0.005020 0.055132
24.64266 9.99322 9.69409 0.000165 0.000630 -0.000409
8.81491 10.15064 8.69599 0.009837 -0.039260 -0.049369
9.03850 10.98251 10.24925 -0.026366 0.007267 0.035408
3.05937 11.21597 10.36198 -0.004746 0.004263 0.014447
4.32977 12.36097 10.89223 0.020285 0.001487 -0.033514
4.39818 11.63643 9.25473 0.018994 0.020807 -0.017046
5.80041 7.89125 10.97386 -0.052464 0.045653 -0.007266
7.51170 9.62897 10.20542 -0.089568 0.034860 0.002003
4.88032 10.37561 10.86800 0.053356 -0.092835 0.041785
-----------------------------------------------------------------------------------
total drift: -0.010918 -0.009444 0.002983
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1598781673 eV
energy without entropy= -112.1656760727 energy(sigma->0) = -112.16181080
d Force = 0.4586648E-03[ 0.520E-06, 0.917E-03] d Energy = 0.5707669E-03-0.112E-03
d Force =-0.1255797E+01[-0.125E+01,-0.126E+01] d Ewald =-0.1255798E+01 0.146E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 166( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.2092398E-02 (-0.3722365E-01)
number of electron 54.0000028 magnetization 2.0000001
augmentation part 2.4534252 magnetization 0.0435568
free energy = -0.112157785903E+03 energy without entropy= -0.112163583808E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 166( 2) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2175960E-02 (-0.7050315E-03)
number of electron 54.0000028 magnetization 2.0000001
augmentation part 2.4531871 magnetization 0.0436284
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0182
1.0182
free energy = -0.112159961863E+03 energy without entropy= -0.112165759769E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 166( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.8254364E-03 (-0.2084389E-04)
number of electron 54.0000028 magnetization 2.0000001
augmentation part 2.4532893 magnetization 0.0436004
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3791
0.8664 1.8919
free energy = -0.112160787300E+03 energy without entropy= -0.112166585205E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 166( 4) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) : 0.3383514E-03 (-0.1036571E-04)
number of electron 54.0000028 magnetization 2.0000001
augmentation part 2.4533439 magnetization 0.0435913
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2804
2.2428 0.9381 0.6604
free energy = -0.112160448948E+03 energy without entropy= -0.112166246854E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 166( 5) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.7691543E-03 (-0.1674790E-05)
number of electron 54.0000028 magnetization 2.0000001
augmentation part 2.4533250 magnetization 0.0435832
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2707
2.3304 1.0674 1.0674 0.6175
free energy = -0.112161218103E+03 energy without entropy= -0.112167016008E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 166( 6) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) : 0.3831373E-05 (-0.7229968E-06)
number of electron 54.0000028 magnetization 2.0000001
augmentation part 2.4533250 magnetization 0.0435832
free energy = -0.112161214271E+03 energy without entropy= -0.112167012177E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9811 2 -59.0190 3 -58.8637 4 -59.4854 5 -59.9425
6 -59.6648 7 -42.2398 8 -42.2191 9 -42.2110 10 -41.7684
11 -41.6850 12 -41.7819 13 -16.6033 14 -41.9652 15 -41.9714
16 -41.8918 17 -41.9001 18 -41.9888 19 -80.3492 20 -80.5034
21 -80.5106
E-fermi : -4.2403 XC(G=0): -0.2660 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5614 1.00000
2 -25.0237 1.00000
3 -24.8490 1.00000
4 -19.5739 1.00000
5 -17.1800 1.00000
6 -16.7838 1.00000
7 -16.5061 1.00000
8 -14.2607 1.00000
9 -12.9502 1.00000
10 -12.1118 1.00000
11 -11.8754 1.00000
12 -11.4806 1.00000
13 -11.0201 1.00000
14 -10.9290 1.00000
15 -10.8253 1.00000
16 -10.5061 1.00000
17 -10.3180 1.00000
18 -9.9250 1.00000
19 -9.2772 1.00000
20 -8.2889 1.00000
21 -7.5944 1.00000
22 -7.5348 1.00000
23 -7.4022 1.00000
24 -7.2570 1.00000
25 -6.8474 1.00000
26 -6.7014 1.00000
27 -6.4630 1.00000
28 -4.4087 1.00000
29 -1.4866 -0.00000
30 -0.5387 -0.00000
31 -0.2794 -0.00000
32 -0.1620 -0.00000
33 -0.0626 -0.00000
34 0.0350 -0.00000
35 0.1720 -0.00000
36 0.2187 -0.00000
37 0.2490 -0.00000
38 0.2944 -0.00000
39 0.3340 -0.00000
40 0.3588 -0.00000
41 0.3741 -0.00000
42 0.3938 -0.00000
43 0.4109 -0.00000
44 0.4702 -0.00000
45 0.4998 -0.00000
46 0.5222 -0.00000
47 0.5581 -0.00000
48 0.5739 -0.00000
49 0.6291 -0.00000
50 0.6536 -0.00000
51 0.6799 -0.00000
52 0.6915 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4442 1.00000
2 -24.9009 1.00000
3 -24.7449 1.00000
4 -19.5613 1.00000
5 -17.1440 1.00000
6 -16.7555 1.00000
7 -16.4794 1.00000
8 -14.2199 1.00000
9 -12.8680 1.00000
10 -12.0614 1.00000
11 -11.8382 1.00000
12 -11.4169 1.00000
13 -10.9481 1.00000
14 -10.8858 1.00000
15 -10.7991 1.00000
16 -10.4776 1.00000
17 -10.2969 1.00000
18 -9.9041 1.00000
19 -9.2078 1.00000
20 -8.0044 1.00000
21 -7.5075 1.00000
22 -7.2590 1.00000
23 -7.1788 1.00000
24 -6.8123 1.00000
25 -6.5965 1.00000
26 -6.3981 1.00000
27 -2.7737 -0.00000
28 -1.4005 -0.00000
29 -0.4775 -0.00000
30 -0.2179 -0.00000
31 -0.1107 -0.00000
32 0.0314 -0.00000
33 0.1096 -0.00000
34 0.2063 -0.00000
35 0.2875 -0.00000
36 0.3047 -0.00000
37 0.3681 -0.00000
38 0.3974 -0.00000
39 0.4490 -0.00000
40 0.4770 -0.00000
41 0.4860 -0.00000
42 0.5122 -0.00000
43 0.5222 -0.00000
44 0.5569 -0.00000
45 0.5737 -0.00000
46 0.6293 -0.00000
47 0.6472 -0.00000
48 0.6850 -0.00000
49 0.7223 -0.00000
50 0.7326 -0.00000
51 0.7430 -0.00000
52 0.7836 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.680 27.465 -0.000 -0.003 0.002 -0.000 -0.005 0.003
27.465 38.333 -0.000 -0.004 0.002 -0.001 -0.007 0.005
-0.000 -0.000 4.364 0.000 -0.000 8.141 0.000 -0.000
-0.003 -0.004 0.000 4.368 0.002 0.000 8.149 0.003
0.002 0.002 -0.000 0.002 4.364 -0.000 0.003 8.141
-0.000 -0.001 8.141 0.000 -0.000 15.198 0.000 -0.001
-0.005 -0.007 0.000 8.149 0.003 0.000 15.213 0.006
0.003 0.005 -0.000 0.003 8.141 -0.001 0.006 15.198
pseudopotential strength for first ion, spin component: 2
19.611 27.369 0.002 0.020 0.009 0.003 0.038 0.016
27.369 38.200 0.003 0.028 0.012 0.005 0.053 0.023
0.002 0.003 4.339 -0.001 -0.001 8.096 -0.002 -0.002
0.020 0.028 -0.001 4.329 -0.003 -0.002 8.077 -0.006
0.009 0.012 -0.001 -0.003 4.340 -0.002 -0.006 8.097
0.003 0.005 8.096 -0.002 -0.002 15.115 -0.004 -0.004
0.038 0.053 -0.002 8.077 -0.006 -0.004 15.079 -0.012
0.016 0.023 -0.002 -0.006 8.097 -0.004 -0.012 15.116
total augmentation occupancy for first ion, spin component: 1
10.107 -5.275 0.002 2.905 0.882 0.011 -1.047 -0.314
-5.275 3.078 0.003 -1.951 -0.614 -0.011 0.618 0.191
0.002 0.003 5.155 -0.428 -0.314 -1.661 0.161 0.138
2.905 -1.951 -0.428 3.100 -0.726 0.161 -0.816 0.292
0.882 -0.614 -0.314 -0.726 5.469 0.138 0.293 -1.784
0.011 -0.011 -1.661 0.161 0.138 0.559 -0.059 -0.054
-1.047 0.618 0.161 -0.816 0.293 -0.059 0.253 -0.106
-0.314 0.191 0.138 0.292 -1.784 -0.054 -0.106 0.607
total augmentation occupancy for first ion, spin component: 2
0.596 -0.403 0.011 0.039 0.009 -0.001 0.022 0.007
-0.403 0.374 -0.029 -0.306 -0.091 0.003 0.015 0.005
0.011 -0.029 0.110 0.035 0.011 -0.044 0.000 0.001
0.039 -0.306 0.035 0.622 0.155 0.001 -0.062 -0.006
0.009 -0.091 0.011 0.155 0.160 0.001 -0.004 -0.051
-0.001 0.003 -0.044 0.001 0.001 0.017 -0.001 -0.001
0.022 0.015 0.000 -0.062 -0.004 -0.001 0.009 -0.003
0.007 0.005 0.001 -0.006 -0.051 -0.001 -0.003 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1021.78662 2659.41196 656.16245 236.11089 -666.60876 -506.87969
Hartree 1617.10782 3111.63691 1519.84676 236.64975 -535.91126 -432.32652
E(xc) -214.81723 -214.18761 -215.14799 -0.20377 -0.21842 0.13149
Local -3201.42950 -6328.12355 -2754.94450 -472.98349 1190.75671 937.12143
n-local -88.12690 -89.45372 -94.66017 1.22957 -4.32297 -3.14773
augment 13.86644 14.21848 15.41673 -0.29447 1.30445 0.66935
Kinetic 847.52779 842.37595 869.02073 -0.34720 14.86327 4.31208
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1408148 -3.1774394 -3.3618391 0.1612748 -0.1369686 -0.1195792
in kB -0.4193452 -0.4242351 -0.4488552 0.0215326 -0.0182873 -0.0159656
external PRESSURE = -0.4308118 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.399E+02 0.573E+02 0.135E+03 -.411E+02 -.575E+02 -.136E+03 0.127E+01 0.213E+00 0.655E+00 0.293E-04 0.696E-03 0.535E-03
-.299E+02 -.661E+02 0.138E+03 0.298E+02 0.659E+02 -.139E+03 0.688E-01 0.235E+00 0.369E+00 -.928E-04 0.800E-03 0.492E-03
-.365E+02 -.204E+03 -.241E+02 0.363E+02 0.205E+03 0.244E+02 0.698E-01 -.452E+00 -.449E+00 0.293E-02 0.211E-02 -.184E-02
0.146E+03 0.141E+03 -.921E+02 -.152E+03 -.144E+03 0.952E+02 0.557E+01 0.232E+01 -.316E+01 -.113E-02 -.190E-02 0.134E-02
-.198E+03 -.218E+02 0.644E+02 0.202E+03 0.259E+02 -.669E+02 -.443E+01 -.405E+01 0.254E+01 -.308E-03 -.111E-02 0.231E-02
0.166E+03 -.148E+03 0.387E+02 -.170E+03 0.154E+03 -.412E+02 0.368E+01 -.535E+01 0.245E+01 -.442E-03 -.134E-02 0.103E-02
0.229E+02 -.769E+01 0.793E+02 -.258E+02 0.699E+01 -.841E+02 0.284E+01 0.679E+00 0.483E+01 -.138E-03 0.521E-04 -.109E-03
0.228E+02 -.713E+02 0.217E+02 -.257E+02 0.757E+02 -.236E+02 0.298E+01 -.440E+01 0.199E+01 0.458E-03 0.223E-03 -.202E-03
-.393E+02 -.409E+02 -.539E+02 0.422E+02 0.417E+02 0.587E+02 -.289E+01 -.816E+00 -.483E+01 0.390E-03 0.208E-03 -.277E-03
0.353E+01 0.753E+02 -.378E+02 -.241E+01 -.803E+02 0.401E+02 -.114E+01 0.503E+01 -.232E+01 -.518E-04 -.187E-04 0.885E-04
0.427E+02 -.125E+02 -.655E+02 -.446E+02 0.160E+02 0.694E+02 0.187E+01 -.351E+01 -.397E+01 -.223E-05 -.239E-03 0.155E-03
0.671E+02 0.330E+02 0.334E+02 -.711E+02 -.337E+02 -.372E+02 0.399E+01 0.685E+00 0.377E+01 0.188E-04 -.152E-03 0.134E-03
0.429E+01 0.207E-02 0.275E+00 -.429E+01 -.236E-02 -.275E+00 0.928E-03 0.457E-03 -.508E-04 0.784E-05 0.272E-05 0.500E-05
-.616E+02 0.289E+02 0.622E+02 0.644E+02 -.314E+02 -.664E+02 -.277E+01 0.248E+01 0.420E+01 0.202E-03 -.433E-03 -.329E-04
-.794E+02 -.209E+02 -.402E+02 0.832E+02 0.227E+02 0.439E+02 -.391E+01 -.173E+01 -.369E+01 0.120E-03 -.149E-03 0.341E-03
0.866E+02 -.587E+01 0.974E+00 -.921E+02 0.471E+01 -.669E+00 0.549E+01 0.117E+01 -.292E+00 0.386E-05 -.236E-04 0.225E-04
0.158E+02 -.733E+02 -.352E+02 -.148E+02 0.780E+02 0.382E+02 -.101E+01 -.467E+01 -.299E+01 -.263E-03 -.152E-03 0.655E-04
0.193E+02 -.312E+02 0.688E+02 -.180E+02 0.322E+02 -.742E+02 -.129E+01 -.100E+01 0.536E+01 -.142E-03 -.202E-04 0.211E-04
-.104E+03 0.215E+03 -.282E+02 0.136E+03 -.231E+03 0.301E+02 -.318E+02 0.154E+02 -.194E+01 -.131E-02 -.948E-03 -.359E-02
-.170E+03 0.147E+03 -.671E+02 0.182E+03 -.168E+03 0.878E+02 -.118E+02 0.211E+02 -.206E+02 -.133E-02 -.716E-03 0.196E-02
0.116E+03 -.268E+02 -.151E+03 -.115E+03 0.175E+02 0.181E+03 -.981E+00 0.927E+01 -.302E+02 -.210E-02 -.204E-02 0.492E-03
-----------------------------------------------------------------------------------------------
0.342E+02 -.326E+02 0.483E+02 0.000E+00 0.142E-13 0.284E-13 -.342E+02 0.326E+02 -.483E+02 -.316E-02 -.514E-02 0.294E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.88994 9.29738 10.11021 0.019192 0.017306 0.009680
7.49228 11.81019 9.02243 -0.004858 0.017663 0.073422
7.46132 12.99165 9.64869 -0.028767 0.040627 -0.094468
4.58524 7.40397 11.55059 -0.006147 -0.010838 -0.010034
8.27913 10.63583 9.53127 0.102145 0.009466 -0.024278
4.13271 11.44935 10.30735 -0.036683 0.005749 0.007932
6.93771 11.66909 8.08702 -0.028017 -0.020828 0.036862
6.88654 13.84025 9.26466 0.051769 -0.071663 0.020622
8.01852 13.14895 10.57631 -0.000205 0.019312 0.003560
4.80631 6.42518 12.00142 -0.012110 0.032423 -0.013092
4.21887 8.09178 12.33110 0.005817 -0.035580 -0.037220
3.79388 7.27310 10.79053 0.038377 -0.003904 0.044575
24.64257 9.99336 9.69422 0.000245 0.000727 -0.000184
8.81568 10.15027 8.69788 -0.002297 -0.019459 -0.023874
9.03615 10.98166 10.25421 -0.023916 0.007083 0.023825
3.05806 11.21725 10.36485 -0.027444 0.002979 0.013196
4.33056 12.36114 10.89073 0.021397 0.017073 -0.021354
4.39436 11.63625 9.25432 0.020249 0.019056 -0.028222
5.79839 7.89021 10.96996 -0.024741 0.028687 -0.004252
7.50959 9.62921 10.20568 -0.105027 0.021339 0.001019
4.87872 10.37491 10.86755 0.041020 -0.077219 0.022284
-----------------------------------------------------------------------------------
total drift: -0.012577 -0.011544 -0.001825
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1612142713 eV
energy without entropy= -112.1670121766 energy(sigma->0) = -112.16314691
d Force = 0.1441237E-02[ 0.122E-02, 0.166E-02] d Energy = 0.1336104E-02 0.105E-03
d Force = 0.8156759E+00[ 0.823E+00, 0.808E+00] d Ewald = 0.8156724E+00 0.350E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001336 1 .order -0.001441 -0.001663 -0.001220
(g-gl).g = 0.628E-02 g.g = 0.571E-02 gl.gl = 0.879E-02
g(Force) = 0.571E-02 g(Stress)= 0.000E+00 ortho =-0.232E-05
gamma = 0.71378
trial = 0.29118
opt step = 1.09329 (harmonic = 1.09329) maximal distance =0.02396341
next E = -112.162999 (d E = -0.00312)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 167( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.1079671E-01 (-0.2823923E+00)
number of electron 54.0000024 magnetization 2.0000001
augmentation part 2.4545987 magnetization 0.0434578
free energy = -0.112150421393E+03 energy without entropy= -0.112156219298E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 167( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.8344670E-02 (-0.5376850E-02)
number of electron 54.0000024 magnetization 2.0000001
augmentation part 2.4542318 magnetization 0.0436587
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0094
1.0094
free energy = -0.112158766063E+03 energy without entropy= -0.112164563968E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 167( 3) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2263680E-02 (-0.1461429E-03)
number of electron 54.0000024 magnetization 2.0000002
augmentation part 2.4543554 magnetization 0.0436029
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3538
0.8746 1.8330
free energy = -0.112161029743E+03 energy without entropy= -0.112166827649E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 167( 4) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.8094085E-03 (-0.8117829E-04)
number of electron 54.0000024 magnetization 2.0000002
augmentation part 2.4544262 magnetization 0.0435814
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2756
2.2236 0.9531 0.6501
free energy = -0.112160220335E+03 energy without entropy= -0.112166018240E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 167( 5) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2339522E-02 (-0.1319886E-04)
number of electron 54.0000024 magnetization 2.0000002
augmentation part 2.4544026 magnetization 0.0435471
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2627
2.3276 1.0545 1.0545 0.6140
free energy = -0.112162559857E+03 energy without entropy= -0.112168357762E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 167( 6) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.1282306E-03 (-0.5056640E-05)
number of electron 54.0000024 magnetization 2.0000002
augmentation part 2.4543598 magnetization 0.0435551
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2062
2.4149 1.1282 1.1282 0.7398 0.6198
free energy = -0.112162431626E+03 energy without entropy= -0.112168229532E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 167( 7) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3174676E-03 (-0.5874438E-06)
number of electron 54.0000024 magnetization 2.0000002
augmentation part 2.4543654 magnetization 0.0435545
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2712
2.4454 1.3843 1.3843 1.0495 0.7575 0.6062
free energy = -0.112162749094E+03 energy without entropy= -0.112168546999E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 167( 8) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) : 0.4635017E-04 (-0.9443002E-06)
number of electron 54.0000024 magnetization 2.0000002
augmentation part 2.4543754 magnetization 0.0435520
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2322
2.5439 1.8059 1.1109 0.9357 0.9357 0.6136 0.6795
free energy = -0.112162702744E+03 energy without entropy= -0.112168500649E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 167( 9) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1151527E-03 (-0.1700961E-06)
number of electron 54.0000024 magnetization 2.0000002
augmentation part 2.4543810 magnetization 0.0435537
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2002
2.5590 1.8488 0.9702 0.9702 1.0989 0.8558 0.6078 0.6908
free energy = -0.112162817896E+03 energy without entropy= -0.112168615802E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 167( 10) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.5693240E-05 (-0.1596813E-06)
number of electron 54.0000024 magnetization 2.0000002
augmentation part 2.4543810 magnetization 0.0435537
free energy = -0.112162823590E+03 energy without entropy= -0.112168621495E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9800 2 -59.0153 3 -58.8527 4 -59.4839 5 -59.9438
6 -59.6610 7 -42.2266 8 -42.2359 9 -42.2085 10 -41.7756
11 -41.6961 12 -41.7835 13 -16.7104 14 -41.9408 15 -41.9630
16 -41.9176 17 -41.9183 18 -42.0039 19 -80.3726 20 -80.4931
21 -80.4934
E-fermi : -4.2431 XC(G=0): -0.2654 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5600 1.00000
2 -25.0007 1.00000
3 -24.8739 1.00000
4 -19.5588 1.00000
5 -17.1874 1.00000
6 -16.7866 1.00000
7 -16.5139 1.00000
8 -14.2568 1.00000
9 -12.9496 1.00000
10 -12.0981 1.00000
11 -11.8718 1.00000
12 -11.4889 1.00000
13 -11.0182 1.00000
14 -10.9271 1.00000
15 -10.8257 1.00000
16 -10.5192 1.00000
17 -10.3347 1.00000
18 -9.9356 1.00000
19 -9.2631 1.00000
20 -8.2879 1.00000
21 -7.5869 1.00000
22 -7.5349 1.00000
23 -7.4005 1.00000
24 -7.2589 1.00000
25 -6.8448 1.00000
26 -6.7009 1.00000
27 -6.4584 1.00000
28 -4.4115 1.00000
29 -1.4699 -0.00000
30 -0.5369 -0.00000
31 -0.2778 -0.00000
32 -0.1646 -0.00000
33 -0.0557 -0.00000
34 0.0397 -0.00000
35 0.1749 -0.00000
36 0.2168 -0.00000
37 0.2445 -0.00000
38 0.2941 -0.00000
39 0.3390 -0.00000
40 0.3607 -0.00000
41 0.3786 -0.00000
42 0.3989 -0.00000
43 0.4128 -0.00000
44 0.4678 -0.00000
45 0.5043 -0.00000
46 0.5196 -0.00000
47 0.5563 -0.00000
48 0.5742 -0.00000
49 0.6308 -0.00000
50 0.6507 -0.00000
51 0.6833 -0.00000
52 0.6936 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4439 1.00000
2 -24.8781 1.00000
3 -24.7682 1.00000
4 -19.5462 1.00000
5 -17.1512 1.00000
6 -16.7584 1.00000
7 -16.4871 1.00000
8 -14.2159 1.00000
9 -12.8680 1.00000
10 -12.0476 1.00000
11 -11.8334 1.00000
12 -11.4254 1.00000
13 -10.9448 1.00000
14 -10.8879 1.00000
15 -10.7987 1.00000
16 -10.4903 1.00000
17 -10.3136 1.00000
18 -9.9149 1.00000
19 -9.1932 1.00000
20 -8.0018 1.00000
21 -7.5017 1.00000
22 -7.2560 1.00000
23 -7.1812 1.00000
24 -6.8079 1.00000
25 -6.5969 1.00000
26 -6.3943 1.00000
27 -2.7753 -0.00000
28 -1.3864 -0.00000
29 -0.4763 -0.00000
30 -0.2156 -0.00000
31 -0.1129 -0.00000
32 0.0395 -0.00000
33 0.1053 -0.00000
34 0.2052 -0.00000
35 0.2854 -0.00000
36 0.3070 -0.00000
37 0.3617 -0.00000
38 0.3890 -0.00000
39 0.4391 -0.00000
40 0.4753 -0.00000
41 0.4902 -0.00000
42 0.5074 -0.00000
43 0.5197 -0.00000
44 0.5589 -0.00000
45 0.5771 -0.00000
46 0.6230 -0.00000
47 0.6483 -0.00000
48 0.6833 -0.00000
49 0.7219 -0.00000
50 0.7331 -0.00000
51 0.7439 -0.00000
52 0.7819 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.680 27.464 -0.001 -0.003 0.002 -0.001 -0.005 0.003
27.464 38.333 -0.001 -0.004 0.002 -0.001 -0.007 0.005
-0.001 -0.001 4.364 0.000 -0.000 8.141 0.000 -0.000
-0.003 -0.004 0.000 4.368 0.002 0.000 8.149 0.003
0.002 0.002 -0.000 0.002 4.364 -0.000 0.003 8.141
-0.001 -0.001 8.141 0.000 -0.000 15.199 0.000 -0.001
-0.005 -0.007 0.000 8.149 0.003 0.000 15.213 0.006
0.003 0.005 -0.000 0.003 8.141 -0.001 0.006 15.198
pseudopotential strength for first ion, spin component: 2
19.610 27.368 0.001 0.020 0.009 0.003 0.038 0.016
27.368 38.200 0.002 0.028 0.012 0.004 0.053 0.023
0.001 0.002 4.340 -0.001 -0.001 8.096 -0.002 -0.002
0.020 0.028 -0.001 4.329 -0.003 -0.002 8.077 -0.006
0.009 0.012 -0.001 -0.003 4.340 -0.002 -0.006 8.097
0.003 0.004 8.096 -0.002 -0.002 15.115 -0.004 -0.004
0.038 0.053 -0.002 8.077 -0.006 -0.004 15.079 -0.011
0.016 0.023 -0.002 -0.006 8.097 -0.004 -0.011 15.115
total augmentation occupancy for first ion, spin component: 1
10.116 -5.281 -0.050 2.925 0.876 0.031 -1.055 -0.312
-5.281 3.081 0.036 -1.963 -0.611 -0.023 0.623 0.190
-0.050 0.036 5.191 -0.445 -0.301 -1.675 0.167 0.132
2.925 -1.963 -0.445 3.106 -0.715 0.167 -0.818 0.287
0.876 -0.611 -0.301 -0.715 5.437 0.132 0.288 -1.772
0.031 -0.023 -1.675 0.167 0.132 0.564 -0.061 -0.052
-1.055 0.623 0.167 -0.818 0.288 -0.061 0.253 -0.105
-0.312 0.190 0.132 0.287 -1.772 -0.052 -0.105 0.603
total augmentation occupancy for first ion, spin component: 2
0.595 -0.403 0.010 0.040 0.008 -0.001 0.021 0.007
-0.403 0.374 -0.028 -0.306 -0.090 0.002 0.015 0.005
0.010 -0.028 0.110 0.033 0.010 -0.044 0.000 0.001
0.040 -0.306 0.033 0.623 0.155 0.001 -0.062 -0.006
0.008 -0.090 0.010 0.155 0.158 0.001 -0.004 -0.051
-0.001 0.002 -0.044 0.001 0.001 0.017 -0.001 -0.001
0.021 0.015 0.000 -0.062 -0.004 -0.001 0.009 -0.003
0.007 0.005 0.001 -0.006 -0.051 -0.001 -0.003 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1018.77059 2664.65656 651.61228 242.02641 -665.64783 -504.68192
Hartree 1615.43273 3114.63872 1516.22753 239.47715 -534.72537 -430.54851
E(xc) -214.83766 -214.20155 -215.17475 -0.18973 -0.21716 0.13196
Local -3196.88214 -6336.08016 -2746.82860 -481.26715 1188.58654 933.09907
n-local -88.28761 -89.44244 -94.68334 1.21585 -4.34827 -3.13458
augment 13.89034 14.21245 15.41527 -0.30397 1.30478 0.67041
Kinetic 847.88012 842.15342 869.21207 -0.64546 14.82824 4.29793
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0894733 -3.1188508 -3.2753971 0.3130982 -0.2190792 -0.1656336
in kB -0.4124903 -0.4164127 -0.4373139 0.0418032 -0.0292503 -0.0221145
external PRESSURE = -0.4220723 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.401E+02 0.564E+02 0.136E+03 -.413E+02 -.566E+02 -.137E+03 0.133E+01 0.354E+00 0.584E+00 0.299E-03 -.785E-03 0.675E-03
-.296E+02 -.655E+02 0.137E+03 0.295E+02 0.652E+02 -.137E+03 0.778E-01 0.203E+00 0.324E+00 -.343E-04 -.623E-03 0.489E-03
-.372E+02 -.204E+03 -.233E+02 0.371E+02 0.205E+03 0.236E+02 0.902E-01 -.499E+00 -.442E+00 0.203E-04 0.364E-03 0.145E-03
0.146E+03 0.142E+03 -.931E+02 -.152E+03 -.144E+03 0.963E+02 0.554E+01 0.232E+01 -.321E+01 0.373E-03 -.955E-03 0.882E-03
-.198E+03 -.222E+02 0.639E+02 0.203E+03 0.263E+02 -.664E+02 -.447E+01 -.405E+01 0.251E+01 0.493E-04 -.128E-02 0.885E-03
0.165E+03 -.148E+03 0.384E+02 -.169E+03 0.153E+03 -.408E+02 0.372E+01 -.537E+01 0.243E+01 -.346E-03 -.510E-03 0.945E-04
0.232E+02 -.739E+01 0.790E+02 -.261E+02 0.667E+01 -.838E+02 0.287E+01 0.719E+00 0.479E+01 -.127E-03 -.671E-04 0.213E-04
0.224E+02 -.714E+02 0.221E+02 -.254E+02 0.758E+02 -.242E+02 0.296E+01 -.444E+01 0.204E+01 -.415E-04 0.255E-03 -.557E-04
-.395E+02 -.410E+02 -.536E+02 0.424E+02 0.418E+02 0.585E+02 -.291E+01 -.833E+00 -.482E+01 0.109E-03 0.882E-04 0.117E-03
0.324E+01 0.753E+02 -.381E+02 -.208E+01 -.803E+02 0.404E+02 -.115E+01 0.504E+01 -.235E+01 0.246E-03 -.217E-03 0.178E-03
0.426E+02 -.126E+02 -.657E+02 -.445E+02 0.161E+02 0.696E+02 0.187E+01 -.353E+01 -.398E+01 0.127E-03 -.179E-03 0.194E-03
0.673E+02 0.334E+02 0.330E+02 -.713E+02 -.341E+02 -.367E+02 0.402E+01 0.723E+00 0.374E+01 0.214E-04 -.199E-03 0.884E-04
0.429E+01 0.183E-02 0.275E+00 -.429E+01 -.211E-02 -.275E+00 0.928E-03 0.462E-03 -.437E-04 0.213E-04 0.141E-05 0.645E-05
-.617E+02 0.288E+02 0.619E+02 0.644E+02 -.312E+02 -.660E+02 -.276E+01 0.247E+01 0.416E+01 -.370E-04 -.259E-03 0.293E-03
-.790E+02 -.208E+02 -.408E+02 0.828E+02 0.225E+02 0.445E+02 -.387E+01 -.171E+01 -.372E+01 -.404E-05 -.316E-03 0.178E-03
0.866E+02 -.595E+01 0.430E+00 -.923E+02 0.478E+01 -.788E-01 0.552E+01 0.118E+01 -.341E+00 -.237E-03 -.235E-04 -.406E-05
0.153E+02 -.734E+02 -.351E+02 -.142E+02 0.781E+02 0.381E+02 -.107E+01 -.470E+01 -.299E+01 -.174E-03 0.869E-05 0.294E-04
0.194E+02 -.310E+02 0.688E+02 -.181E+02 0.320E+02 -.743E+02 -.128E+01 -.990E+00 0.538E+01 -.163E-03 -.209E-04 -.698E-04
-.104E+03 0.215E+03 -.257E+02 0.136E+03 -.231E+03 0.272E+02 -.318E+02 0.154E+02 -.157E+01 0.192E-02 -.148E-02 0.211E-02
-.169E+03 0.147E+03 -.670E+02 0.181E+03 -.168E+03 0.877E+02 -.116E+02 0.210E+02 -.207E+02 0.106E-02 -.219E-02 0.132E-02
0.116E+03 -.272E+02 -.150E+03 -.115E+03 0.180E+02 0.180E+03 -.979E+00 0.915E+01 -.302E+02 0.128E-03 -.111E-02 0.524E-03
-----------------------------------------------------------------------------------------------
0.338E+02 -.325E+02 0.483E+02 -.853E-13 0.746E-13 -.284E-13 -.338E+02 0.325E+02 -.483E+02 0.321E-02 -.951E-02 0.811E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.88374 9.29380 10.10560 0.061368 0.156667 -0.017912
7.49204 11.81341 9.02728 0.026186 -0.072777 0.036447
7.47073 13.00014 9.64266 0.007613 -0.018404 -0.065705
4.58909 7.39948 11.54846 -0.087169 -0.047638 0.005861
8.27788 10.63556 9.53775 0.076977 0.042082 -0.061196
4.12653 11.45168 10.30666 0.070613 -0.107424 0.049101
6.93086 11.66484 8.09600 -0.011307 -0.003769 0.050415
6.90412 13.84830 9.25288 -0.003967 -0.013340 -0.004938
8.03011 13.16069 10.56760 0.021060 0.026261 0.017671
4.81280 6.42392 12.00217 0.012590 -0.003300 0.000971
4.22446 8.08699 12.32760 -0.012426 0.003693 0.003690
3.79241 7.26157 10.79630 0.022117 -0.000965 0.017647
24.64231 9.99377 9.69457 0.000011 0.000598 -0.000213
8.81782 10.14923 8.70310 -0.035257 0.033284 0.044057
9.02968 10.97933 10.26788 -0.017804 0.005894 -0.008645
3.05444 11.22076 10.37276 -0.089585 -0.000964 0.009954
4.33272 12.36160 10.88661 0.024451 0.058820 0.010742
4.38385 11.63573 9.25321 0.022809 0.013946 -0.059571
5.79281 7.88735 10.95924 0.052666 -0.021207 0.007871
7.50377 9.62987 10.20637 -0.149154 -0.016223 -0.002465
4.87433 10.37297 10.86630 0.008209 -0.035235 -0.033782
-----------------------------------------------------------------------------------
total drift: -0.007933 -0.008566 -0.001332
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1628235896 eV
energy without entropy= -112.1686214949 energy(sigma->0) = -112.16475622
d Force = 0.1626831E-02[-0.106E-03, 0.336E-02] d Energy = 0.1609318E-02 0.175E-04
d Force = 0.2321664E+01[ 0.238E+01, 0.227E+01] d Ewald = 0.2321595E+01 0.691E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 168( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.3751414E-02 (-0.8044416E-01)
number of electron 54.0000021 magnetization 2.0000002
augmentation part 2.4545013 magnetization 0.0434111
free energy = -0.112159066482E+03 energy without entropy= -0.112164864388E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 168( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3415416E-02 (-0.1623960E-02)
number of electron 54.0000021 magnetization 2.0000002
augmentation part 2.4542567 magnetization 0.0434502
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9735
0.9735
free energy = -0.112162481898E+03 energy without entropy= -0.112168279804E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 168( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1261669E-02 (-0.3966814E-04)
number of electron 54.0000021 magnetization 2.0000002
augmentation part 2.4544443 magnetization 0.0434000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2911
0.8801 1.7021
free energy = -0.112163743567E+03 energy without entropy= -0.112169541473E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 168( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.6190377E-03 (-0.2306772E-04)
number of electron 54.0000021 magnetization 2.0000002
augmentation part 2.4544778 magnetization 0.0433755
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2859
2.2376 0.9825 0.6376
free energy = -0.112163124530E+03 energy without entropy= -0.112168922435E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 168( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1250598E-02 (-0.4612603E-05)
number of electron 54.0000021 magnetization 2.0000002
augmentation part 2.4544348 magnetization 0.0433619
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2393
2.3062 1.0189 1.0189 0.6130
free energy = -0.112164375128E+03 energy without entropy= -0.112170173033E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 168( 6) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) : 0.1328226E-03 (-0.4836183E-06)
number of electron 54.0000021 magnetization 2.0000002
augmentation part 2.4544555 magnetization 0.0433622
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2775
2.4322 1.3047 1.3047 0.7244 0.6217
free energy = -0.112164242305E+03 energy without entropy= -0.112170040210E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 168( 7) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1515417E-03 (-0.1933397E-06)
number of electron 54.0000021 magnetization 2.0000002
augmentation part 2.4544642 magnetization 0.0433631
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2606
2.4718 1.4246 1.4246 0.9044 0.7316 0.6067
free energy = -0.112164393847E+03 energy without entropy= -0.112170191752E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 168( 8) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1609692E-04 (-0.6400462E-07)
number of electron 54.0000021 magnetization 2.0000002
augmentation part 2.4544571 magnetization 0.0433627
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2601
2.4950 1.4916 1.4916 1.0236 1.0236 0.6103 0.6848
free energy = -0.112164409944E+03 energy without entropy= -0.112170207849E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 168( 9) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2177696E-04 (-0.2985584E-07)
number of electron 54.0000021 magnetization 2.0000002
augmentation part 2.4544505 magnetization 0.0433626
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2363
2.5181 1.5122 1.5122 1.1107 1.1107 0.8465 0.6109 0.6687
free energy = -0.112164431721E+03 energy without entropy= -0.112170229626E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 168( 10) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.8296826E-05 (-0.1632080E-07)
number of electron 54.0000021 magnetization 2.0000002
augmentation part 2.4544505 magnetization 0.0433626
free energy = -0.112164440017E+03 energy without entropy= -0.112170237923E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9697 2 -59.0200 3 -58.8549 4 -59.4724 5 -59.9545
6 -59.6644 7 -42.2233 8 -42.2522 9 -42.1977 10 -41.7780
11 -41.6959 12 -41.7944 13 -17.3977 14 -41.9658 15 -41.9790
16 -41.9055 17 -41.9063 18 -41.9896 19 -80.3579 20 -80.4929
21 -80.4945
E-fermi : -4.2369 XC(G=0): -0.2669 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5541 1.00000
2 -24.9943 1.00000
3 -24.8613 1.00000
4 -19.5651 1.00000
5 -17.1898 1.00000
6 -16.7857 1.00000
7 -16.5185 1.00000
8 -14.2571 1.00000
9 -12.9475 1.00000
10 -12.0985 1.00000
11 -11.8755 1.00000
12 -11.4874 1.00000
13 -11.0161 1.00000
14 -10.9235 1.00000
15 -10.8195 1.00000
16 -10.5145 1.00000
17 -10.3297 1.00000
18 -9.9479 1.00000
19 -9.2522 1.00000
20 -8.2903 1.00000
21 -7.5914 1.00000
22 -7.5346 1.00000
23 -7.4051 1.00000
24 -7.2572 1.00000
25 -6.8453 1.00000
26 -6.6938 1.00000
27 -6.4628 1.00000
28 -4.4053 1.00000
29 -1.4702 -0.00000
30 -0.5339 -0.00000
31 -0.2814 -0.00000
32 -0.1650 -0.00000
33 -0.0584 -0.00000
34 0.0383 -0.00000
35 0.1701 -0.00000
36 0.2131 -0.00000
37 0.2480 -0.00000
38 0.2865 -0.00000
39 0.3343 -0.00000
40 0.3666 -0.00000
41 0.3745 -0.00000
42 0.3997 -0.00000
43 0.4113 -0.00000
44 0.4670 -0.00000
45 0.4974 -0.00000
46 0.5226 -0.00000
47 0.5514 -0.00000
48 0.5845 -0.00000
49 0.6270 -0.00000
50 0.6520 -0.00000
51 0.6715 -0.00000
52 0.6812 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4380 1.00000
2 -24.8718 1.00000
3 -24.7563 1.00000
4 -19.5526 1.00000
5 -17.1539 1.00000
6 -16.7576 1.00000
7 -16.4917 1.00000
8 -14.2166 1.00000
9 -12.8661 1.00000
10 -12.0488 1.00000
11 -11.8369 1.00000
12 -11.4239 1.00000
13 -10.9443 1.00000
14 -10.8829 1.00000
15 -10.7921 1.00000
16 -10.4857 1.00000
17 -10.3086 1.00000
18 -9.9275 1.00000
19 -9.1819 1.00000
20 -8.0062 1.00000
21 -7.5043 1.00000
22 -7.2622 1.00000
23 -7.1801 1.00000
24 -6.8081 1.00000
25 -6.5893 1.00000
26 -6.3990 1.00000
27 -2.7669 -0.00000
28 -1.3869 -0.00000
29 -0.4751 -0.00000
30 -0.2154 -0.00000
31 -0.1177 -0.00000
32 0.0354 -0.00000
33 0.1090 -0.00000
34 0.1979 -0.00000
35 0.2825 -0.00000
36 0.3048 -0.00000
37 0.3672 -0.00000
38 0.3945 -0.00000
39 0.4457 -0.00000
40 0.4749 -0.00000
41 0.4947 -0.00000
42 0.5116 -0.00000
43 0.5238 -0.00000
44 0.5564 -0.00000
45 0.5743 -0.00000
46 0.6220 -0.00000
47 0.6474 -0.00000
48 0.6738 -0.00000
49 0.7200 -0.00000
50 0.7394 -0.00000
51 0.7524 -0.00000
52 0.7827 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.679 27.463 -0.000 -0.003 0.002 -0.001 -0.005 0.003
27.463 38.331 -0.001 -0.004 0.002 -0.001 -0.007 0.005
-0.000 -0.001 4.364 0.000 -0.000 8.141 0.000 -0.000
-0.003 -0.004 0.000 4.368 0.002 0.000 8.149 0.003
0.002 0.002 -0.000 0.002 4.364 -0.000 0.003 8.141
-0.001 -0.001 8.141 0.000 -0.000 15.198 0.000 -0.001
-0.005 -0.007 0.000 8.149 0.003 0.000 15.212 0.006
0.003 0.005 -0.000 0.003 8.141 -0.001 0.006 15.198
pseudopotential strength for first ion, spin component: 2
19.610 27.367 0.001 0.020 0.009 0.003 0.038 0.016
27.367 38.198 0.002 0.028 0.012 0.004 0.052 0.023
0.001 0.002 4.339 -0.001 -0.001 8.096 -0.002 -0.002
0.020 0.028 -0.001 4.329 -0.003 -0.002 8.077 -0.006
0.009 0.012 -0.001 -0.003 4.340 -0.002 -0.006 8.097
0.003 0.004 8.096 -0.002 -0.002 15.115 -0.004 -0.004
0.038 0.052 -0.002 8.077 -0.006 -0.004 15.079 -0.011
0.016 0.023 -0.002 -0.006 8.097 -0.004 -0.011 15.116
total augmentation occupancy for first ion, spin component: 1
10.157 -5.305 -0.030 2.928 0.907 0.023 -1.056 -0.325
-5.305 3.095 0.024 -1.965 -0.629 -0.019 0.624 0.197
-0.030 0.024 5.194 -0.431 -0.297 -1.676 0.162 0.131
2.928 -1.965 -0.431 3.107 -0.713 0.162 -0.818 0.287
0.907 -0.629 -0.297 -0.713 5.484 0.131 0.288 -1.790
0.023 -0.019 -1.676 0.162 0.131 0.565 -0.059 -0.052
-1.056 0.624 0.162 -0.818 0.288 -0.059 0.253 -0.105
-0.325 0.197 0.131 0.287 -1.790 -0.052 -0.105 0.610
total augmentation occupancy for first ion, spin component: 2
0.596 -0.403 0.011 0.039 0.009 -0.001 0.021 0.007
-0.403 0.374 -0.028 -0.306 -0.090 0.002 0.015 0.005
0.011 -0.028 0.110 0.033 0.010 -0.044 0.000 0.001
0.039 -0.306 0.033 0.623 0.155 0.001 -0.062 -0.006
0.009 -0.090 0.010 0.155 0.159 0.001 -0.004 -0.051
-0.001 0.002 -0.044 0.001 0.001 0.017 -0.001 -0.001
0.021 0.015 0.000 -0.062 -0.004 -0.001 0.009 -0.003
0.007 0.005 0.001 -0.006 -0.051 -0.001 -0.003 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1018.97488 2666.87878 648.44725 243.95860 -664.83224 -503.56883
Hartree 1615.12406 3116.21257 1514.26773 241.02466 -534.30295 -429.98285
E(xc) -214.84611 -214.20017 -215.18250 -0.18666 -0.21825 0.13406
Local -3196.74168 -6339.77681 -2741.85774 -484.76529 1187.41388 931.48591
n-local -88.21386 -89.44716 -94.70637 1.22831 -4.32369 -3.15166
augment 13.88960 14.21403 15.42020 -0.30511 1.30049 0.67171
Kinetic 847.89024 842.02047 869.35958 -0.71218 14.81153 4.29669
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9787285 -3.1541344 -3.3076999 0.2423253 -0.1512364 -0.1149769
in kB -0.3977043 -0.4211236 -0.4416268 0.0323540 -0.0201923 -0.0153511
external PRESSURE = -0.4201515 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.407E+02 0.565E+02 0.136E+03 -.419E+02 -.566E+02 -.137E+03 0.120E+01 0.248E+00 0.570E+00 0.124E-02 0.427E-03 0.974E-04
-.293E+02 -.653E+02 0.136E+03 0.293E+02 0.650E+02 -.137E+03 0.906E-01 0.208E+00 0.291E+00 0.104E-02 0.341E-03 0.551E-04
-.376E+02 -.204E+03 -.227E+02 0.375E+02 0.205E+03 0.231E+02 0.113E+00 -.527E+00 -.391E+00 0.872E-03 0.256E-03 -.524E-04
0.145E+03 0.142E+03 -.933E+02 -.151E+03 -.144E+03 0.965E+02 0.554E+01 0.233E+01 -.321E+01 0.515E-03 -.413E-05 0.364E-03
-.198E+03 -.217E+02 0.632E+02 0.203E+03 0.258E+02 -.657E+02 -.454E+01 -.404E+01 0.252E+01 0.122E-02 0.214E-03 0.725E-04
0.165E+03 -.148E+03 0.382E+02 -.169E+03 0.153E+03 -.406E+02 0.371E+01 -.535E+01 0.241E+01 0.531E-03 0.441E-03 -.155E-04
0.234E+02 -.731E+01 0.789E+02 -.263E+02 0.657E+01 -.836E+02 0.289E+01 0.729E+00 0.477E+01 0.283E-03 0.124E-03 0.426E-04
0.222E+02 -.714E+02 0.223E+02 -.252E+02 0.759E+02 -.244E+02 0.295E+01 -.447E+01 0.206E+01 0.222E-03 0.671E-04 -.289E-04
-.395E+02 -.410E+02 -.534E+02 0.425E+02 0.419E+02 0.582E+02 -.290E+01 -.842E+00 -.481E+01 0.209E-03 0.148E-04 -.537E-04
0.301E+01 0.753E+02 -.383E+02 -.183E+01 -.803E+02 0.406E+02 -.117E+01 0.504E+01 -.236E+01 0.131E-03 -.110E-03 0.139E-03
0.425E+02 -.126E+02 -.657E+02 -.444E+02 0.162E+02 0.697E+02 0.186E+01 -.354E+01 -.399E+01 0.891E-04 0.172E-04 0.143E-03
0.675E+02 0.335E+02 0.328E+02 -.715E+02 -.343E+02 -.366E+02 0.406E+01 0.742E+00 0.375E+01 -.826E-05 -.493E-04 0.347E-04
0.429E+01 0.159E-02 0.274E+00 -.429E+01 -.185E-02 -.275E+00 0.904E-03 0.469E-03 -.569E-04 -.218E-04 0.188E-05 0.169E-05
-.617E+02 0.288E+02 0.618E+02 0.645E+02 -.313E+02 -.659E+02 -.277E+01 0.248E+01 0.417E+01 0.257E-03 0.581E-04 0.670E-04
-.788E+02 -.207E+02 -.411E+02 0.826E+02 0.224E+02 0.449E+02 -.386E+01 -.171E+01 -.376E+01 0.228E-03 0.166E-04 0.105E-04
0.866E+02 -.610E+01 0.184E+00 -.921E+02 0.495E+01 0.181E+00 0.551E+01 0.116E+01 -.358E+00 -.969E-05 0.103E-03 0.745E-05
0.151E+02 -.734E+02 -.349E+02 -.140E+02 0.781E+02 0.379E+02 -.108E+01 -.469E+01 -.297E+01 0.146E-03 0.124E-03 -.109E-04
0.196E+02 -.310E+02 0.688E+02 -.183E+02 0.320E+02 -.741E+02 -.126E+01 -.992E+00 0.536E+01 0.161E-03 0.155E-03 -.340E-04
-.104E+03 0.215E+03 -.246E+02 0.135E+03 -.231E+03 0.259E+02 -.317E+02 0.154E+02 -.139E+01 0.148E-02 0.468E-03 0.642E-03
-.169E+03 0.146E+03 -.666E+02 0.181E+03 -.167E+03 0.872E+02 -.116E+02 0.209E+02 -.206E+02 0.254E-02 0.582E-03 0.163E-03
0.116E+03 -.272E+02 -.150E+03 -.116E+03 0.180E+02 0.180E+03 -.970E+00 0.922E+01 -.302E+02 0.127E-02 0.666E-03 0.128E-03
-----------------------------------------------------------------------------------------------
0.339E+02 -.322E+02 0.481E+02 -.568E-13 0.711E-14 -.199E-12 -.340E+02 0.322E+02 -.481E+02 0.124E-01 0.392E-02 0.177E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.88177 9.29486 10.10299 0.001601 0.093332 -0.012099
7.49240 11.81369 9.03033 0.023309 -0.065690 -0.012034
7.47552 13.00401 9.63849 0.060778 -0.050917 0.014794
4.58943 7.39641 11.54751 -0.033732 -0.016624 0.016026
8.27866 10.63618 9.53986 -0.020583 0.017063 0.005226
4.12475 11.45090 10.30720 0.048408 -0.067982 0.024961
6.92726 11.66267 8.10135 -0.000877 -0.005118 0.055557
6.91275 13.85205 9.24697 -0.036730 0.013751 -0.026792
8.03623 13.16698 10.56361 0.010886 0.023217 -0.017216
4.81625 6.42323 12.00256 0.019882 -0.030841 0.011655
4.22700 8.08469 12.32593 -0.024747 0.016864 0.020838
3.79209 7.25584 10.79947 -0.018973 -0.007417 -0.025218
24.64219 9.99398 9.69475 0.000072 0.000311 -0.000506
8.81824 10.14931 8.70648 -0.021878 0.025690 0.034729
9.02616 10.97828 10.27449 -0.002440 0.003196 -0.012612
3.05103 11.22248 10.37686 -0.048721 0.004006 0.006946
4.33422 12.36290 10.88476 0.020117 0.025794 0.003178
4.37907 11.63572 9.25159 0.012641 -0.006034 -0.019644
5.79100 7.88555 10.95407 0.044244 -0.008015 -0.006722
7.49820 9.62990 10.20667 -0.015934 0.040459 -0.034921
4.87231 10.37137 10.86507 -0.017324 -0.005044 -0.026145
-----------------------------------------------------------------------------------
total drift: -0.009312 -0.002097 0.003917
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1644400174 eV
energy without entropy= -112.1702379228 energy(sigma->0) = -112.16637265
d Force = 0.1660652E-02[ 0.922E-03, 0.240E-02] d Energy = 0.1616428E-02 0.442E-04
d Force = 0.7385612E+00[ 0.754E+00, 0.723E+00] d Ewald = 0.7385655E+00-0.435E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001616 1 .order -0.001661 -0.002399 -0.000922
(g-gl).g = 0.606E-02 g.g = 0.656E-02 gl.gl = 0.571E-02
g(Force) = 0.656E-02 g(Stress)= 0.000E+00 ortho =-0.133E-03
gamma = 1.06187
trial = 0.37381
opt step = 0.73425 (harmonic = 0.60709) maximal distance =0.01694894
next E = -112.164845 (d E = -0.00202)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 169( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.4953776E-02 (-0.7477492E-01)
number of electron 54.0000018 magnetization 2.0000002
augmentation part 2.4545414 magnetization 0.0432268
free energy = -0.112159477944E+03 energy without entropy= -0.112165275850E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 169( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3239080E-02 (-0.1508412E-02)
number of electron 54.0000018 magnetization 2.0000002
augmentation part 2.4543050 magnetization 0.0432658
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9742
0.9742
free energy = -0.112162717025E+03 energy without entropy= -0.112168514930E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 169( 3) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1206567E-02 (-0.3678894E-04)
number of electron 54.0000018 magnetization 2.0000002
augmentation part 2.4544880 magnetization 0.0432156
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2901
0.8799 1.7002
free energy = -0.112163923592E+03 energy without entropy= -0.112169721498E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 169( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.6140468E-03 (-0.2133204E-04)
number of electron 54.0000018 magnetization 2.0000002
augmentation part 2.4545180 magnetization 0.0431912
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2859
2.2366 0.9834 0.6377
free energy = -0.112163309545E+03 energy without entropy= -0.112169107451E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 169( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1192287E-02 (-0.4328089E-05)
number of electron 54.0000018 magnetization 2.0000003
augmentation part 2.4544763 magnetization 0.0431787
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2381
2.3053 1.0172 1.0172 0.6127
free energy = -0.112164501832E+03 energy without entropy= -0.112170299738E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 169( 6) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) : 0.1305767E-03 (-0.4098752E-06)
number of electron 54.0000018 magnetization 2.0000003
augmentation part 2.4544990 magnetization 0.0431792
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2799
2.4328 1.3099 1.3099 0.7258 0.6213
free energy = -0.112164371256E+03 energy without entropy= -0.112170169161E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 169( 7) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1406129E-03 (-0.1809297E-06)
number of electron 54.0000018 magnetization 2.0000003
augmentation part 2.4545069 magnetization 0.0431801
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2629
2.4761 1.4319 1.4319 0.9092 0.7222 0.6064
free energy = -0.112164511869E+03 energy without entropy= -0.112170309774E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 169( 8) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.2374705E-04 (-0.5693071E-07)
number of electron 54.0000018 magnetization 2.0000003
augmentation part 2.4544998 magnetization 0.0431797
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2618
2.4924 1.5019 1.5019 1.0210 1.0210 0.6097 0.6850
free energy = -0.112164535616E+03 energy without entropy= -0.112170333521E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 169( 9) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1505080E-04 (-0.2818086E-07)
number of electron 54.0000018 magnetization 2.0000003
augmentation part 2.4544928 magnetization 0.0431794
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2437
2.5133 1.5367 1.5367 1.1894 1.0671 0.8285 0.6105 0.6675
free energy = -0.112164550666E+03 energy without entropy= -0.112170348572E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 169( 10) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1018186E-04 (-0.1697309E-07)
number of electron 54.0000018 magnetization 2.0000003
augmentation part 2.4544936 magnetization 0.0431788
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3029
2.5596 1.9706 1.5205 1.5205 1.0886 1.0886 0.7122 0.6108 0.6549
free energy = -0.112164560848E+03 energy without entropy= -0.112170358754E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 169( 11) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.9056585E-05 (-0.1831897E-07)
number of electron 54.0000018 magnetization 2.0000003
augmentation part 2.4544936 magnetization 0.0431788
free energy = -0.112164569905E+03 energy without entropy= -0.112170367810E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9595 2 -59.0256 3 -58.8580 4 -59.4606 5 -59.9655
6 -59.6677 7 -42.2210 8 -42.2689 9 -42.1884 10 -41.7791
11 -41.6948 12 -41.8040 13 -19.4006 14 -41.9908 15 -41.9950
16 -41.8936 17 -41.8944 18 -41.9756 19 -80.3435 20 -80.4929
21 -80.4950
E-fermi : -4.2308 XC(G=0): -0.2676 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5484 1.00000
2 -24.9887 1.00000
3 -24.8481 1.00000
4 -19.5719 1.00000
5 -17.1922 1.00000
6 -16.7848 1.00000
7 -16.5223 1.00000
8 -14.2582 1.00000
9 -12.9455 1.00000
10 -12.0993 1.00000
11 -11.8795 1.00000
12 -11.4858 1.00000
13 -11.0142 1.00000
14 -10.9199 1.00000
15 -10.8131 1.00000
16 -10.5094 1.00000
17 -10.3242 1.00000
18 -9.9603 1.00000
19 -9.2424 1.00000
20 -8.2930 1.00000
21 -7.5958 1.00000
22 -7.5342 1.00000
23 -7.4099 1.00000
24 -7.2548 1.00000
25 -6.8461 1.00000
26 -6.6866 1.00000
27 -6.4667 1.00000
28 -4.3992 1.00000
29 -1.4716 -0.00000
30 -0.5339 -0.00000
31 -0.2791 -0.00000
32 -0.1650 -0.00000
33 -0.0601 -0.00000
34 0.0375 -0.00000
35 0.1700 -0.00000
36 0.2140 -0.00000
37 0.2499 -0.00000
38 0.2862 -0.00000
39 0.3299 -0.00000
40 0.3677 -0.00000
41 0.3731 -0.00000
42 0.3982 -0.00000
43 0.4093 -0.00000
44 0.4673 -0.00000
45 0.4977 -0.00000
46 0.5220 -0.00000
47 0.5524 -0.00000
48 0.5847 -0.00000
49 0.6197 -0.00000
50 0.6511 -0.00000
51 0.6712 -0.00000
52 0.6804 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4323 1.00000
2 -24.8664 1.00000
3 -24.7435 1.00000
4 -19.5594 1.00000
5 -17.1566 1.00000
6 -16.7568 1.00000
7 -16.4954 1.00000
8 -14.2180 1.00000
9 -12.8642 1.00000
10 -12.0504 1.00000
11 -11.8405 1.00000
12 -11.4221 1.00000
13 -10.9442 1.00000
14 -10.8777 1.00000
15 -10.7854 1.00000
16 -10.4808 1.00000
17 -10.3032 1.00000
18 -9.9402 1.00000
19 -9.1717 1.00000
20 -8.0109 1.00000
21 -7.5067 1.00000
22 -7.2688 1.00000
23 -7.1781 1.00000
24 -6.8087 1.00000
25 -6.5815 1.00000
26 -6.4033 1.00000
27 -2.7592 -0.00000
28 -1.3886 -0.00000
29 -0.4739 -0.00000
30 -0.2120 -0.00000
31 -0.1199 -0.00000
32 0.0338 -0.00000
33 0.1104 -0.00000
34 0.1990 -0.00000
35 0.2835 -0.00000
36 0.3047 -0.00000
37 0.3710 -0.00000
38 0.4018 -0.00000
39 0.4493 -0.00000
40 0.4741 -0.00000
41 0.4927 -0.00000
42 0.5119 -0.00000
43 0.5244 -0.00000
44 0.5558 -0.00000
45 0.5716 -0.00000
46 0.6256 -0.00000
47 0.6500 -0.00000
48 0.6726 -0.00000
49 0.7156 -0.00000
50 0.7389 -0.00000
51 0.7533 -0.00000
52 0.7825 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.678 27.462 -0.000 -0.003 0.002 -0.001 -0.005 0.003
27.462 38.330 -0.001 -0.004 0.002 -0.001 -0.007 0.005
-0.000 -0.001 4.364 0.000 -0.000 8.141 0.000 -0.000
-0.003 -0.004 0.000 4.368 0.002 0.000 8.149 0.003
0.002 0.002 -0.000 0.002 4.364 -0.000 0.003 8.141
-0.001 -0.001 8.141 0.000 -0.000 15.198 0.000 -0.001
-0.005 -0.007 0.000 8.149 0.003 0.000 15.212 0.006
0.003 0.005 -0.000 0.003 8.141 -0.001 0.006 15.198
pseudopotential strength for first ion, spin component: 2
19.609 27.366 0.002 0.020 0.009 0.003 0.038 0.016
27.366 38.197 0.002 0.028 0.012 0.004 0.052 0.023
0.002 0.002 4.339 -0.001 -0.001 8.096 -0.002 -0.002
0.020 0.028 -0.001 4.329 -0.003 -0.002 8.077 -0.006
0.009 0.012 -0.001 -0.003 4.340 -0.002 -0.006 8.097
0.003 0.004 8.096 -0.002 -0.002 15.115 -0.004 -0.004
0.038 0.052 -0.002 8.077 -0.006 -0.004 15.079 -0.011
0.016 0.023 -0.002 -0.006 8.097 -0.004 -0.011 15.116
total augmentation occupancy for first ion, spin component: 1
10.197 -5.329 -0.009 2.932 0.938 0.015 -1.058 -0.337
-5.329 3.108 0.013 -1.966 -0.648 -0.014 0.625 0.204
-0.009 0.013 5.197 -0.417 -0.293 -1.677 0.157 0.130
2.932 -1.966 -0.417 3.108 -0.711 0.157 -0.819 0.286
0.938 -0.648 -0.293 -0.711 5.530 0.130 0.287 -1.807
0.015 -0.014 -1.677 0.157 0.130 0.565 -0.058 -0.051
-1.058 0.625 0.157 -0.819 0.287 -0.058 0.254 -0.104
-0.337 0.204 0.130 0.286 -1.807 -0.051 -0.104 0.616
total augmentation occupancy for first ion, spin component: 2
0.596 -0.404 0.011 0.039 0.009 -0.001 0.022 0.007
-0.404 0.374 -0.028 -0.305 -0.091 0.003 0.015 0.005
0.011 -0.028 0.110 0.032 0.010 -0.044 0.000 0.001
0.039 -0.305 0.032 0.623 0.155 0.001 -0.062 -0.006
0.009 -0.091 0.010 0.155 0.160 0.002 -0.004 -0.051
-0.001 0.003 -0.044 0.001 0.002 0.017 -0.001 -0.001
0.022 0.015 0.000 -0.062 -0.004 -0.001 0.009 -0.003
0.007 0.005 0.001 -0.006 -0.051 -0.001 -0.003 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1019.16504 2668.97980 645.41537 245.81550 -664.05964 -502.49614
Hartree 1614.81941 3117.70392 1512.38362 242.51334 -533.89479 -429.43647
E(xc) -214.85344 -214.19806 -215.18907 -0.18368 -0.21938 0.13601
Local -3196.59172 -6343.27622 -2737.08860 -488.12897 1186.29318 929.92938
n-local -88.13801 -89.44883 -94.72249 1.23976 -4.30081 -3.16504
augment 13.88904 14.21552 15.42467 -0.30620 1.29639 0.67292
Kinetic 847.89774 841.88967 869.49597 -0.77672 14.79620 4.29624
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8677963 -3.1900528 -3.3363765 0.1730250 -0.0888503 -0.0630967
in kB -0.3828932 -0.4259192 -0.4454556 0.0231014 -0.0118628 -0.0084243
external PRESSURE = -0.4180893 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.413E+02 0.565E+02 0.137E+03 -.424E+02 -.567E+02 -.137E+03 0.107E+01 0.144E+00 0.554E+00 0.618E-03 0.207E-03 0.383E-04
-.291E+02 -.651E+02 0.135E+03 0.290E+02 0.648E+02 -.136E+03 0.104E+00 0.211E+00 0.259E+00 0.667E-03 0.349E-03 -.111E-03
-.380E+02 -.204E+03 -.221E+02 0.380E+02 0.204E+03 0.225E+02 0.135E+00 -.552E+00 -.342E+00 0.526E-03 0.163E-03 -.184E-04
0.145E+03 0.142E+03 -.935E+02 -.151E+03 -.144E+03 0.967E+02 0.554E+01 0.234E+01 -.321E+01 0.409E-03 0.190E-03 0.107E-03
-.199E+03 -.212E+02 0.625E+02 0.203E+03 0.252E+02 -.650E+02 -.461E+01 -.403E+01 0.253E+01 0.902E-03 0.367E-03 -.159E-03
0.165E+03 -.148E+03 0.380E+02 -.169E+03 0.153E+03 -.404E+02 0.371E+01 -.533E+01 0.239E+01 0.388E-03 0.317E-03 -.512E-04
0.236E+02 -.722E+01 0.788E+02 -.265E+02 0.648E+01 -.835E+02 0.290E+01 0.739E+00 0.475E+01 0.193E-03 0.910E-04 0.414E-05
0.221E+02 -.715E+02 0.225E+02 -.251E+02 0.760E+02 -.246E+02 0.295E+01 -.449E+01 0.208E+01 0.136E-03 0.428E-04 -.168E-04
-.396E+02 -.410E+02 -.533E+02 0.425E+02 0.419E+02 0.580E+02 -.289E+01 -.849E+00 -.479E+01 0.137E-03 0.227E-04 -.231E-04
0.280E+01 0.752E+02 -.384E+02 -.158E+01 -.803E+02 0.408E+02 -.119E+01 0.504E+01 -.238E+01 0.726E-04 0.894E-05 0.500E-04
0.424E+02 -.127E+02 -.658E+02 -.443E+02 0.162E+02 0.698E+02 0.185E+01 -.355E+01 -.400E+01 0.784E-04 0.100E-04 0.292E-04
0.676E+02 0.337E+02 0.327E+02 -.717E+02 -.345E+02 -.365E+02 0.409E+01 0.759E+00 0.375E+01 0.477E-04 0.135E-04 0.458E-04
0.429E+01 0.136E-02 0.274E+00 -.429E+01 -.161E-02 -.274E+00 0.874E-03 0.475E-03 -.632E-04 -.175E-04 0.249E-07 0.256E-06
-.618E+02 0.289E+02 0.617E+02 0.646E+02 -.314E+02 -.659E+02 -.277E+01 0.249E+01 0.418E+01 0.214E-03 0.550E-04 -.289E-04
-.786E+02 -.206E+02 -.415E+02 0.824E+02 0.223E+02 0.452E+02 -.384E+01 -.170E+01 -.379E+01 0.209E-03 0.610E-04 0.115E-04
0.865E+02 -.625E+01 -.515E-01 -.920E+02 0.511E+01 0.430E+00 0.549E+01 0.114E+01 -.374E+00 -.756E-05 0.568E-04 0.484E-05
0.150E+02 -.734E+02 -.347E+02 -.139E+02 0.781E+02 0.377E+02 -.109E+01 -.468E+01 -.294E+01 0.122E-03 0.112E-03 0.668E-05
0.197E+02 -.310E+02 0.687E+02 -.185E+02 0.320E+02 -.740E+02 -.123E+01 -.993E+00 0.534E+01 0.126E-03 0.980E-04 -.501E-04
-.103E+03 0.216E+03 -.235E+02 0.135E+03 -.231E+03 0.247E+02 -.317E+02 0.153E+02 -.123E+01 0.705E-03 0.353E-03 0.380E-03
-.170E+03 0.145E+03 -.662E+02 0.181E+03 -.166E+03 0.867E+02 -.116E+02 0.207E+02 -.206E+02 0.133E-02 0.330E-03 0.919E-04
0.117E+03 -.271E+02 -.150E+03 -.116E+03 0.179E+02 0.180E+03 -.961E+00 0.929E+01 -.302E+02 0.925E-03 0.292E-03 0.105E-03
-----------------------------------------------------------------------------------------------
0.340E+02 -.320E+02 0.479E+02 0.000E+00 0.114E-12 0.000E+00 -.341E+02 0.320E+02 -.479E+02 0.778E-02 0.314E-02 0.416E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.87987 9.29587 10.10048 -0.058127 0.030673 -0.007996
7.49274 11.81396 9.03328 0.021288 -0.057967 -0.058842
7.48014 13.00774 9.63446 0.112582 -0.082361 0.091592
4.58976 7.39344 11.54660 0.016084 0.011326 0.028264
8.27940 10.63678 9.54188 -0.114090 -0.005306 0.070398
4.12303 11.45014 10.30772 0.026193 -0.029983 0.001273
6.92380 11.66058 8.10651 0.009212 -0.005988 0.060985
6.92107 13.85566 9.24126 -0.068314 0.039938 -0.047910
8.04212 13.17304 10.55976 0.001188 0.020239 -0.050798
4.81957 6.42258 12.00293 0.026979 -0.056980 0.021966
4.22946 8.08247 12.32432 -0.036515 0.029706 0.037294
3.79178 7.25032 10.80252 -0.058959 -0.013783 -0.066525
24.64207 9.99419 9.69491 0.000004 0.000220 -0.000729
8.81864 10.14939 8.70974 -0.009143 0.018424 0.025667
9.02276 10.97727 10.28086 0.011493 0.000605 -0.017241
3.04775 11.22414 10.38081 -0.009341 0.008932 0.003981
4.33568 12.36414 10.88298 0.015466 -0.006149 -0.004141
4.37445 11.63572 9.25002 0.002954 -0.025040 0.018791
5.78925 7.88381 10.94909 0.036361 0.003941 -0.020274
7.49283 9.62993 10.20696 0.116856 0.095581 -0.066372
4.87036 10.36983 10.86388 -0.042173 0.023970 -0.019385
-----------------------------------------------------------------------------------
total drift: -0.007986 0.000113 0.007991
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1645699049 eV
energy without entropy= -112.1703678103 energy(sigma->0) = -112.16650254
d Force = 0.2001232E-03[-0.489E-03, 0.889E-03] d Energy = 0.1298875E-03 0.702E-04
d Force = 0.7406404E+00[ 0.755E+00, 0.727E+00] d Ewald = 0.7406448E+00-0.431E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 170( 1) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.1389112E-02 (-0.9415531E-02)
number of electron 54.0000019 magnetization 2.0000003
augmentation part 2.4544402 magnetization 0.0432256
free energy = -0.112163171737E+03 energy without entropy= -0.112168969642E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 170( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.9605574E-03 (-0.1906630E-03)
number of electron 54.0000019 magnetization 2.0000003
augmentation part 2.4545859 magnetization 0.0432115
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9768
0.9768
free energy = -0.112164132294E+03 energy without entropy= -0.112169930200E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 170( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3778904E-03 (-0.4744214E-05)
number of electron 54.0000019 magnetization 2.0000003
augmentation part 2.4544911 magnetization 0.0432322
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2861
0.8710 1.7011
free energy = -0.112164510185E+03 energy without entropy= -0.112170308090E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 170( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.1971089E-03 (-0.2677740E-05)
number of electron 54.0000019 magnetization 2.0000003
augmentation part 2.4544638 magnetization 0.0432397
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2841
2.2380 0.9784 0.6359
free energy = -0.112164313076E+03 energy without entropy= -0.112170110981E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 170( 5) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3633149E-03 (-0.5205922E-06)
number of electron 54.0000019 magnetization 2.0000003
augmentation part 2.4544797 magnetization 0.0432428
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2492
2.3054 1.0382 1.0382 0.6150
free energy = -0.112164676390E+03 energy without entropy= -0.112170474296E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 170( 6) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.2917280E-04 (-0.9051267E-07)
number of electron 54.0000019 magnetization 2.0000003
augmentation part 2.4544831 magnetization 0.0432425
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2757
2.4231 1.2995 1.2995 0.7283 0.6281
free energy = -0.112164647218E+03 energy without entropy= -0.112170445123E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 170( 7) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.3446323E-04 (-0.2897801E-07)
number of electron 54.0000019 magnetization 2.0000003
augmentation part 2.4544807 magnetization 0.0432422
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2757
2.4696 1.4657 1.4657 0.9240 0.7154 0.6139
free energy = -0.112164681681E+03 energy without entropy= -0.112170479586E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 170( 8) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.7822409E-06 (-0.1020027E-07)
number of electron 54.0000019 magnetization 2.0000003
augmentation part 2.4544807 magnetization 0.0432422
free energy = -0.112164680899E+03 energy without entropy= -0.112170478804E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9627 2 -59.0238 3 -58.8571 4 -59.4640 5 -59.9618
6 -59.6661 7 -42.2221 8 -42.2633 9 -42.1920 10 -41.7779
11 -41.6944 12 -41.7998 13 -16.5601 14 -41.9823 15 -41.9897
16 -41.8972 17 -41.8980 18 -41.9800 19 -80.3481 20 -80.4927
21 -80.4944
E-fermi : -4.2326 XC(G=0): -0.2655 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5500 1.00000
2 -24.9904 1.00000
3 -24.8524 1.00000
4 -19.5697 1.00000
5 -17.1910 1.00000
6 -16.7848 1.00000
7 -16.5206 1.00000
8 -14.2579 1.00000
9 -12.9459 1.00000
10 -12.0989 1.00000
11 -11.8780 1.00000
12 -11.4862 1.00000
13 -11.0146 1.00000
14 -10.9209 1.00000
15 -10.8149 1.00000
16 -10.5106 1.00000
17 -10.3255 1.00000
18 -9.9561 1.00000
19 -9.2460 1.00000
20 -8.2918 1.00000
21 -7.5940 1.00000
22 -7.5343 1.00000
23 -7.4078 1.00000
24 -7.2552 1.00000
25 -6.8459 1.00000
26 -6.6888 1.00000
27 -6.4650 1.00000
28 -4.4009 1.00000
29 -1.4711 -0.00000
30 -0.5361 -0.00000
31 -0.2757 -0.00000
32 -0.1583 -0.00000
33 -0.0624 -0.00000
34 0.0324 -0.00000
35 0.1747 -0.00000
36 0.2187 -0.00000
37 0.2518 -0.00000
38 0.2940 -0.00000
39 0.3226 -0.00000
40 0.3611 -0.00000
41 0.3738 -0.00000
42 0.3949 -0.00000
43 0.4087 -0.00000
44 0.4728 -0.00000
45 0.4990 -0.00000
46 0.5249 -0.00000
47 0.5580 -0.00000
48 0.5748 -0.00000
49 0.6127 -0.00000
50 0.6561 -0.00000
51 0.6695 -0.00000
52 0.6930 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4339 1.00000
2 -24.8681 1.00000
3 -24.7476 1.00000
4 -19.5572 1.00000
5 -17.1553 1.00000
6 -16.7568 1.00000
7 -16.4937 1.00000
8 -14.2176 1.00000
9 -12.8646 1.00000
10 -12.0498 1.00000
11 -11.8391 1.00000
12 -11.4225 1.00000
13 -10.9442 1.00000
14 -10.8791 1.00000
15 -10.7873 1.00000
16 -10.4819 1.00000
17 -10.3045 1.00000
18 -9.9359 1.00000
19 -9.1755 1.00000
20 -8.0090 1.00000
21 -7.5055 1.00000
22 -7.2661 1.00000
23 -7.1785 1.00000
24 -6.8086 1.00000
25 -6.5839 1.00000
26 -6.4015 1.00000
27 -2.7619 -0.00000
28 -1.3882 -0.00000
29 -0.4710 -0.00000
30 -0.2080 -0.00000
31 -0.1181 -0.00000
32 0.0351 -0.00000
33 0.1128 -0.00000
34 0.2105 -0.00000
35 0.2897 -0.00000
36 0.3059 -0.00000
37 0.3732 -0.00000
38 0.4167 -0.00000
39 0.4518 -0.00000
40 0.4780 -0.00000
41 0.4869 -0.00000
42 0.5134 -0.00000
43 0.5272 -0.00000
44 0.5579 -0.00000
45 0.5705 -0.00000
46 0.6385 -0.00000
47 0.6621 -0.00000
48 0.6766 -0.00000
49 0.7198 -0.00000
50 0.7374 -0.00000
51 0.7500 -0.00000
52 0.7853 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.679 27.463 -0.000 -0.003 0.002 -0.001 -0.005 0.003
27.463 38.330 -0.001 -0.004 0.002 -0.001 -0.007 0.005
-0.000 -0.001 4.364 0.000 -0.000 8.141 0.000 -0.000
-0.003 -0.004 0.000 4.368 0.002 0.000 8.149 0.003
0.002 0.002 -0.000 0.002 4.364 -0.000 0.003 8.141
-0.001 -0.001 8.141 0.000 -0.000 15.198 0.000 -0.001
-0.005 -0.007 0.000 8.149 0.003 0.000 15.212 0.006
0.003 0.005 -0.000 0.003 8.141 -0.001 0.006 15.198
pseudopotential strength for first ion, spin component: 2
19.609 27.366 0.002 0.020 0.009 0.003 0.038 0.016
27.366 38.197 0.002 0.028 0.012 0.004 0.052 0.023
0.002 0.002 4.339 -0.001 -0.001 8.096 -0.002 -0.002
0.020 0.028 -0.001 4.329 -0.003 -0.002 8.077 -0.006
0.009 0.012 -0.001 -0.003 4.340 -0.002 -0.006 8.097
0.003 0.004 8.096 -0.002 -0.002 15.115 -0.004 -0.004
0.038 0.052 -0.002 8.077 -0.006 -0.004 15.079 -0.011
0.016 0.023 -0.002 -0.006 8.097 -0.004 -0.011 15.116
total augmentation occupancy for first ion, spin component: 1
10.183 -5.320 -0.017 2.931 0.927 0.018 -1.057 -0.333
-5.320 3.103 0.017 -1.966 -0.641 -0.016 0.624 0.202
-0.017 0.017 5.196 -0.422 -0.295 -1.677 0.159 0.130
2.931 -1.966 -0.422 3.107 -0.712 0.158 -0.819 0.286
0.927 -0.641 -0.295 -0.712 5.514 0.130 0.287 -1.801
0.018 -0.016 -1.677 0.158 0.130 0.565 -0.058 -0.051
-1.057 0.624 0.159 -0.819 0.287 -0.058 0.254 -0.104
-0.333 0.202 0.130 0.286 -1.801 -0.051 -0.104 0.614
total augmentation occupancy for first ion, spin component: 2
0.596 -0.403 0.011 0.039 0.009 -0.001 0.022 0.007
-0.403 0.374 -0.028 -0.305 -0.091 0.002 0.015 0.005
0.011 -0.028 0.110 0.033 0.010 -0.044 0.000 0.001
0.039 -0.305 0.033 0.623 0.155 0.001 -0.062 -0.006
0.009 -0.091 0.010 0.155 0.159 0.002 -0.004 -0.051
-0.001 0.002 -0.044 0.001 0.002 0.017 -0.001 -0.001
0.022 0.015 0.000 -0.062 -0.004 -0.001 0.009 -0.003
0.007 0.005 0.001 -0.006 -0.051 -0.001 -0.003 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1019.09834 2668.23919 646.48864 245.15748 -664.33217 -502.87659
Hartree 1614.92749 3117.17581 1513.05025 241.98597 -534.03889 -429.63054
E(xc) -214.85102 -214.19902 -215.18695 -0.18474 -0.21899 0.13532
Local -3196.64582 -6342.04023 -2738.77649 -486.93697 1186.68906 930.48183
n-local -88.16564 -89.44855 -94.71551 1.23504 -4.31010 -3.15970
augment 13.88925 14.21494 15.42308 -0.30581 1.29787 0.67253
Kinetic 847.89558 841.93587 869.44751 -0.75368 14.80154 4.29640
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9076649 -3.1778524 -3.3253234 0.1972924 -0.1116897 -0.0807422
in kB -0.3882162 -0.4242903 -0.4439798 0.0263414 -0.0149122 -0.0107803
external PRESSURE = -0.4188288 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.411E+02 0.565E+02 0.136E+03 -.422E+02 -.566E+02 -.137E+03 0.112E+01 0.181E+00 0.559E+00 -.554E-03 -.345E-03 0.790E-04
-.292E+02 -.652E+02 0.136E+03 0.291E+02 0.649E+02 -.136E+03 0.100E+00 0.211E+00 0.270E+00 -.532E-03 -.931E-04 -.122E-03
-.379E+02 -.204E+03 -.223E+02 0.378E+02 0.204E+03 0.227E+02 0.127E+00 -.544E+00 -.360E+00 -.561E-03 -.147E-03 0.178E-03
0.145E+03 0.142E+03 -.934E+02 -.151E+03 -.144E+03 0.966E+02 0.554E+01 0.234E+01 -.321E+01 -.658E-04 0.118E-03 -.161E-03
-.198E+03 -.214E+02 0.628E+02 0.203E+03 0.254E+02 -.652E+02 -.459E+01 -.403E+01 0.252E+01 -.544E-03 -.259E-03 -.503E-04
0.165E+03 -.148E+03 0.381E+02 -.169E+03 0.153E+03 -.405E+02 0.371E+01 -.534E+01 0.240E+01 -.227E-03 -.185E-03 -.249E-04
0.236E+02 -.725E+01 0.788E+02 -.265E+02 0.651E+01 -.835E+02 0.290E+01 0.735E+00 0.476E+01 -.133E-03 -.513E-04 -.333E-04
0.221E+02 -.715E+02 0.224E+02 -.251E+02 0.760E+02 -.245E+02 0.295E+01 -.448E+01 0.207E+01 -.134E-03 -.141E-05 0.172E-04
-.396E+02 -.410E+02 -.533E+02 0.425E+02 0.419E+02 0.581E+02 -.289E+01 -.847E+00 -.479E+01 -.933E-04 0.662E-05 0.647E-04
0.288E+01 0.752E+02 -.384E+02 -.167E+01 -.803E+02 0.407E+02 -.118E+01 0.504E+01 -.237E+01 -.309E-04 0.103E-03 -.762E-04
0.425E+02 -.126E+02 -.658E+02 -.443E+02 0.162E+02 0.698E+02 0.186E+01 -.355E+01 -.400E+01 0.129E-04 -.451E-04 -.116E-03
0.675E+02 0.336E+02 0.328E+02 -.717E+02 -.344E+02 -.366E+02 0.408E+01 0.753E+00 0.375E+01 0.779E-04 0.435E-04 0.364E-04
0.429E+01 0.144E-02 0.274E+00 -.429E+01 -.169E-02 -.274E+00 0.878E-03 0.474E-03 -.547E-04 0.119E-04 -.233E-06 0.144E-05
-.618E+02 0.289E+02 0.617E+02 0.645E+02 -.313E+02 -.659E+02 -.277E+01 0.249E+01 0.418E+01 -.755E-04 -.634E-04 -.610E-04
-.786E+02 -.207E+02 -.414E+02 0.825E+02 0.224E+02 0.451E+02 -.385E+01 -.170E+01 -.378E+01 -.312E-04 -.107E-04 0.507E-04
0.865E+02 -.619E+01 0.321E-01 -.920E+02 0.506E+01 0.342E+00 0.549E+01 0.115E+01 -.368E+00 -.147E-04 -.501E-04 -.453E-05
0.150E+02 -.734E+02 -.348E+02 -.139E+02 0.781E+02 0.377E+02 -.109E+01 -.469E+01 -.295E+01 -.574E-04 -.326E-04 0.855E-05
0.196E+02 -.310E+02 0.687E+02 -.184E+02 0.320E+02 -.741E+02 -.124E+01 -.993E+00 0.535E+01 -.758E-04 -.672E-04 0.241E-05
-.103E+03 0.216E+03 -.239E+02 0.135E+03 -.231E+03 0.251E+02 -.317E+02 0.154E+02 -.129E+01 -.758E-03 -.331E-03 0.237E-03
-.170E+03 0.145E+03 -.663E+02 0.181E+03 -.166E+03 0.869E+02 -.116E+02 0.208E+02 -.206E+02 -.899E-03 -.664E-03 0.142E-03
0.117E+03 -.272E+02 -.150E+03 -.116E+03 0.179E+02 0.180E+03 -.963E+00 0.926E+01 -.302E+02 -.354E-03 -.472E-03 0.164E-03
-----------------------------------------------------------------------------------------------
0.340E+02 -.321E+02 0.480E+02 0.284E-13 -.188E-12 0.284E-13 -.340E+02 0.321E+02 -.480E+02 -.504E-02 -.255E-02 0.333E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.88055 9.29551 10.10137 -0.037113 0.052951 -0.009749
7.49262 11.81386 9.03223 0.022805 -0.059843 -0.042304
7.47850 13.00641 9.63589 0.094001 -0.071811 0.063830
4.58964 7.39449 11.54692 -0.001925 0.001335 0.024070
8.27914 10.63657 9.54116 -0.080777 0.002753 0.047220
4.12364 11.45041 10.30754 0.033795 -0.043648 0.009701
6.92503 11.66132 8.10468 0.005591 -0.005773 0.059140
6.91812 13.85438 9.24329 -0.057081 0.030639 -0.040349
8.04003 13.17089 10.56112 0.004599 0.021311 -0.038827
4.81839 6.42281 12.00280 0.024451 -0.047865 0.018416
4.22859 8.08326 12.32489 -0.032399 0.025144 0.031582
3.79189 7.25228 10.80144 -0.044789 -0.011486 -0.051826
24.64211 9.99411 9.69485 -0.000018 0.000198 -0.000567
8.81850 10.14936 8.70858 -0.013646 0.020995 0.028961
9.02397 10.97762 10.27860 0.006640 0.001546 -0.015494
3.04891 11.22355 10.37941 -0.023432 0.007156 0.005179
4.33516 12.36370 10.88361 0.017125 0.005219 -0.001395
4.37609 11.63572 9.25058 0.006419 -0.018325 0.005150
5.78987 7.88443 10.95086 0.039515 -0.000128 -0.015283
7.49473 9.62992 10.20686 0.069493 0.076135 -0.055525
4.87105 10.37038 10.86430 -0.033253 0.013496 -0.021930
-----------------------------------------------------------------------------------
total drift: -0.007589 0.000449 0.005001
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1646808987 eV
energy without entropy= -112.1704788040 energy(sigma->0) = -112.16661353
d Force = 0.8634877E-04[-0.670E-06, 0.173E-03] d Energy = 0.1109937E-03-0.246E-04
d Force =-0.2659362E+00[-0.264E+00,-0.268E+00] d Ewald =-0.2659364E+00 0.195E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 171( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.2127106E-02 (-0.3757218E-01)
number of electron 54.0000017 magnetization 2.0000003
augmentation part 2.4543881 magnetization 0.0431658
free energy = -0.112162554575E+03 energy without entropy= -0.112168352480E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 171( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2015067E-02 (-0.7759686E-03)
number of electron 54.0000017 magnetization 2.0000003
augmentation part 2.4546158 magnetization 0.0432093
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9895
0.9895
free energy = -0.112164569642E+03 energy without entropy= -0.112170367547E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 171( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.7481911E-03 (-0.2668246E-04)
number of electron 54.0000017 magnetization 2.0000003
augmentation part 2.4546502 magnetization 0.0431842
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3898
0.8612 1.9183
free energy = -0.112165317833E+03 energy without entropy= -0.112171115739E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 171( 4) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) : 0.3334797E-03 (-0.1248697E-04)
number of electron 54.0000017 magnetization 2.0000003
augmentation part 2.4547302 magnetization 0.0431761
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2624
2.2023 0.9045 0.6803
free energy = -0.112164984354E+03 energy without entropy= -0.112170782259E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 171( 5) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.6275021E-03 (-0.2122115E-05)
number of electron 54.0000017 magnetization 2.0000003
augmentation part 2.4547168 magnetization 0.0431685
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2624
2.3309 1.0481 1.0481 0.6223
free energy = -0.112165611856E+03 energy without entropy= -0.112171409761E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 171( 6) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.4188475E-04 (-0.1110457E-05)
number of electron 54.0000017 magnetization 2.0000003
augmentation part 2.4546938 magnetization 0.0431683
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2074
2.4279 1.1286 1.1286 0.7243 0.6277
free energy = -0.112165653740E+03 energy without entropy= -0.112171451646E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 171( 7) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.3737843E-04 (-0.1756655E-06)
number of electron 54.0000017 magnetization 2.0000003
augmentation part 2.4546917 magnetization 0.0431675
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2261
2.4100 1.2638 1.2638 0.9042 0.9042 0.6103
free energy = -0.112165691119E+03 energy without entropy= -0.112171489024E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 171( 8) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) : 0.1546231E-04 (-0.1155484E-06)
number of electron 54.0000017 magnetization 2.0000003
augmentation part 2.4546856 magnetization 0.0431649
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2403
2.5129 1.5490 1.3026 0.9982 0.9982 0.6139 0.7075
free energy = -0.112165675656E+03 energy without entropy= -0.112171473562E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 171( 9) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.4009430E-04 (-0.3217036E-07)
number of electron 54.0000017 magnetization 2.0000003
augmentation part 2.4546894 magnetization 0.0431650
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2099
2.5484 1.6706 1.3130 0.9827 0.9827 0.8803 0.6129 0.6888
free energy = -0.112165715751E+03 energy without entropy= -0.112171513656E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 171( 10) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2575920E-05 (-0.1003913E-07)
number of electron 54.0000017 magnetization 2.0000003
augmentation part 2.4546894 magnetization 0.0431650
free energy = -0.112165718327E+03 energy without entropy= -0.112171516232E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9663 2 -59.0216 3 -58.8579 4 -59.4657 5 -59.9597
6 -59.6726 7 -42.2355 8 -42.2333 9 -42.2067 10 -41.7771
11 -41.6963 12 -41.7977 13 -17.0208 14 -41.9784 15 -41.9880
16 -41.8819 17 -41.8848 18 -41.9712 19 -80.3416 20 -80.4966
21 -80.5092
E-fermi : -4.2356 XC(G=0): -0.2645 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5589 1.00000
2 -25.0107 1.00000
3 -24.8479 1.00000
4 -19.5707 1.00000
5 -17.1897 1.00000
6 -16.7811 1.00000
7 -16.5173 1.00000
8 -14.2661 1.00000
9 -12.9511 1.00000
10 -12.1065 1.00000
11 -11.8775 1.00000
12 -11.4866 1.00000
13 -11.0178 1.00000
14 -10.9248 1.00000
15 -10.8155 1.00000
16 -10.5081 1.00000
17 -10.3227 1.00000
18 -9.9511 1.00000
19 -9.2487 1.00000
20 -8.2934 1.00000
21 -7.5943 1.00000
22 -7.5343 1.00000
23 -7.4106 1.00000
24 -7.2543 1.00000
25 -6.8434 1.00000
26 -6.6851 1.00000
27 -6.4670 1.00000
28 -4.4040 1.00000
29 -1.4707 -0.00000
30 -0.5303 -0.00000
31 -0.2772 -0.00000
32 -0.1591 -0.00000
33 -0.0572 -0.00000
34 0.0355 -0.00000
35 0.1755 -0.00000
36 0.2185 -0.00000
37 0.2517 -0.00000
38 0.2906 -0.00000
39 0.3316 -0.00000
40 0.3641 -0.00000
41 0.3735 -0.00000
42 0.4006 -0.00000
43 0.4086 -0.00000
44 0.4713 -0.00000
45 0.5039 -0.00000
46 0.5203 -0.00000
47 0.5495 -0.00000
48 0.5839 -0.00000
49 0.6180 -0.00000
50 0.6524 -0.00000
51 0.6707 -0.00000
52 0.6864 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4423 1.00000
2 -24.8886 1.00000
3 -24.7438 1.00000
4 -19.5581 1.00000
5 -17.1538 1.00000
6 -16.7530 1.00000
7 -16.4904 1.00000
8 -14.2257 1.00000
9 -12.8698 1.00000
10 -12.0561 1.00000
11 -11.8399 1.00000
12 -11.4230 1.00000
13 -10.9492 1.00000
14 -10.8804 1.00000
15 -10.7877 1.00000
16 -10.4794 1.00000
17 -10.3016 1.00000
18 -9.9307 1.00000
19 -9.1789 1.00000
20 -8.0108 1.00000
21 -7.5053 1.00000
22 -7.2699 1.00000
23 -7.1777 1.00000
24 -6.8052 1.00000
25 -6.5810 1.00000
26 -6.4032 1.00000
27 -2.7642 -0.00000
28 -1.3882 -0.00000
29 -0.4703 -0.00000
30 -0.2082 -0.00000
31 -0.1127 -0.00000
32 0.0403 -0.00000
33 0.1101 -0.00000
34 0.2110 -0.00000
35 0.2853 -0.00000
36 0.3066 -0.00000
37 0.3845 -0.00000
38 0.4024 -0.00000
39 0.4479 -0.00000
40 0.4833 -0.00000
41 0.4903 -0.00000
42 0.5175 -0.00000
43 0.5267 -0.00000
44 0.5599 -0.00000
45 0.5725 -0.00000
46 0.6287 -0.00000
47 0.6552 -0.00000
48 0.6849 -0.00000
49 0.7179 -0.00000
50 0.7325 -0.00000
51 0.7471 -0.00000
52 0.7885 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.679 27.463 -0.000 -0.003 0.002 -0.001 -0.005 0.003
27.463 38.331 -0.000 -0.004 0.002 -0.001 -0.007 0.005
-0.000 -0.000 4.364 0.000 -0.000 8.141 0.000 -0.000
-0.003 -0.004 0.000 4.368 0.002 0.000 8.149 0.003
0.002 0.002 -0.000 0.002 4.364 -0.000 0.003 8.141
-0.001 -0.001 8.141 0.000 -0.000 15.198 0.000 -0.001
-0.005 -0.007 0.000 8.149 0.003 0.000 15.212 0.006
0.003 0.005 -0.000 0.003 8.141 -0.001 0.006 15.198
pseudopotential strength for first ion, spin component: 2
19.609 27.367 0.002 0.020 0.009 0.003 0.038 0.016
27.367 38.198 0.002 0.028 0.012 0.004 0.052 0.022
0.002 0.002 4.339 -0.001 -0.001 8.096 -0.002 -0.002
0.020 0.028 -0.001 4.329 -0.003 -0.002 8.077 -0.006
0.009 0.012 -0.001 -0.003 4.340 -0.002 -0.006 8.097
0.003 0.004 8.096 -0.002 -0.002 15.115 -0.003 -0.004
0.038 0.052 -0.002 8.077 -0.006 -0.003 15.079 -0.012
0.016 0.022 -0.002 -0.006 8.097 -0.004 -0.012 15.116
total augmentation occupancy for first ion, spin component: 1
10.184 -5.321 0.004 2.929 0.923 0.010 -1.057 -0.331
-5.321 3.103 0.004 -1.965 -0.638 -0.011 0.624 0.201
0.004 0.004 5.191 -0.407 -0.303 -1.675 0.153 0.133
2.929 -1.965 -0.407 3.104 -0.714 0.153 -0.817 0.287
0.923 -0.638 -0.303 -0.714 5.523 0.133 0.288 -1.804
0.010 -0.011 -1.675 0.153 0.133 0.564 -0.056 -0.053
-1.057 0.624 0.153 -0.817 0.288 -0.056 0.253 -0.105
-0.331 0.201 0.133 0.287 -1.804 -0.053 -0.105 0.615
total augmentation occupancy for first ion, spin component: 2
0.596 -0.404 0.011 0.039 0.009 -0.001 0.022 0.007
-0.404 0.374 -0.028 -0.306 -0.090 0.003 0.015 0.005
0.011 -0.028 0.110 0.032 0.010 -0.044 0.000 0.001
0.039 -0.306 0.032 0.623 0.155 0.001 -0.062 -0.006
0.009 -0.090 0.010 0.155 0.159 0.002 -0.004 -0.051
-0.001 0.003 -0.044 0.001 0.002 0.017 -0.001 -0.001
0.022 0.015 0.000 -0.062 -0.004 -0.001 0.009 -0.003
0.007 0.005 0.001 -0.006 -0.051 -0.001 -0.003 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1019.17407 2669.88831 644.78877 246.38164 -664.17092 -501.90632
Hartree 1614.98198 3118.14255 1511.96612 243.00933 -533.76684 -429.13906
E(xc) -214.84734 -214.18992 -215.18629 -0.18172 -0.22222 0.13735
Local -3196.77791 -6344.61213 -2736.06271 -489.17412 1186.24155 929.08622
n-local -88.14251 -89.45369 -94.71335 1.22085 -4.27192 -3.16940
augment 13.89004 14.21550 15.42738 -0.30489 1.29485 0.67335
Kinetic 847.85168 841.83577 869.51335 -0.79495 14.78978 4.26545
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9258413 -3.2294589 -3.3225795 0.1561295 -0.1057293 -0.0524114
in kB -0.3906431 -0.4311805 -0.4436135 0.0208456 -0.0141164 -0.0069977
external PRESSURE = -0.4218123 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.412E+02 0.567E+02 0.136E+03 -.424E+02 -.568E+02 -.137E+03 0.113E+01 0.955E-01 0.577E+00 0.140E-04 0.118E-03 0.425E-03
-.290E+02 -.655E+02 0.136E+03 0.289E+02 0.653E+02 -.136E+03 0.107E+00 0.251E+00 0.295E+00 -.210E-03 -.185E-03 0.334E-03
-.382E+02 -.204E+03 -.219E+02 0.381E+02 0.204E+03 0.222E+02 0.795E-01 -.503E+00 -.402E+00 -.131E-04 -.284E-03 0.282E-03
0.145E+03 0.142E+03 -.935E+02 -.150E+03 -.144E+03 0.968E+02 0.552E+01 0.234E+01 -.323E+01 0.161E-04 0.222E-03 0.344E-03
-.199E+03 -.215E+02 0.624E+02 0.203E+03 0.255E+02 -.648E+02 -.459E+01 -.405E+01 0.250E+01 -.166E-03 -.230E-03 0.504E-03
0.165E+03 -.148E+03 0.380E+02 -.169E+03 0.154E+03 -.405E+02 0.370E+01 -.532E+01 0.239E+01 0.344E-03 -.549E-03 0.365E-03
0.238E+02 -.725E+01 0.788E+02 -.267E+02 0.650E+01 -.835E+02 0.293E+01 0.741E+00 0.476E+01 -.185E-04 -.521E-04 0.110E-03
0.220E+02 -.713E+02 0.225E+02 -.249E+02 0.757E+02 -.246E+02 0.292E+01 -.444E+01 0.207E+01 0.402E-04 -.730E-04 0.553E-04
-.396E+02 -.412E+02 -.533E+02 0.425E+02 0.421E+02 0.581E+02 -.290E+01 -.872E+00 -.481E+01 0.194E-06 -.714E-04 0.767E-04
0.271E+01 0.752E+02 -.384E+02 -.149E+01 -.802E+02 0.408E+02 -.119E+01 0.503E+01 -.237E+01 0.441E-05 0.105E-03 0.466E-04
0.424E+02 -.127E+02 -.658E+02 -.442E+02 0.162E+02 0.698E+02 0.185E+01 -.355E+01 -.399E+01 0.654E-04 0.217E-04 0.171E-04
0.675E+02 0.337E+02 0.326E+02 -.716E+02 -.345E+02 -.364E+02 0.408E+01 0.762E+00 0.374E+01 0.512E-04 0.513E-04 0.102E-03
0.429E+01 0.127E-02 0.274E+00 -.429E+01 -.152E-02 -.274E+00 0.883E-03 0.468E-03 -.577E-04 -.837E-05 -.398E-05 0.349E-05
-.619E+02 0.289E+02 0.617E+02 0.646E+02 -.313E+02 -.658E+02 -.277E+01 0.248E+01 0.417E+01 -.346E-04 -.579E-04 0.894E-04
-.786E+02 -.206E+02 -.415E+02 0.824E+02 0.223E+02 0.453E+02 -.384E+01 -.170E+01 -.379E+01 -.336E-04 -.502E-04 0.151E-03
0.864E+02 -.635E+01 -.125E+00 -.918E+02 0.524E+01 0.503E+00 0.547E+01 0.112E+01 -.377E+00 0.103E-03 -.882E-04 0.673E-04
0.149E+02 -.734E+02 -.346E+02 -.138E+02 0.780E+02 0.376E+02 -.109E+01 -.468E+01 -.293E+01 0.597E-04 -.166E-03 0.525E-04
0.198E+02 -.311E+02 0.687E+02 -.185E+02 0.320E+02 -.740E+02 -.122E+01 -.997E+00 0.534E+01 0.489E-04 -.105E-03 0.107E-03
-.103E+03 0.216E+03 -.231E+02 0.135E+03 -.231E+03 0.243E+02 -.317E+02 0.154E+02 -.116E+01 -.126E-04 0.433E-03 0.735E-03
-.169E+03 0.146E+03 -.664E+02 0.181E+03 -.166E+03 0.869E+02 -.115E+02 0.208E+02 -.206E+02 -.134E-03 -.247E-03 0.892E-03
0.117E+03 -.267E+02 -.150E+03 -.116E+03 0.174E+02 0.181E+03 -.958E+00 0.936E+01 -.302E+02 0.310E-03 -.218E-03 0.598E-03
-----------------------------------------------------------------------------------------------
0.340E+02 -.323E+02 0.480E+02 -.568E-13 -.178E-13 -.114E-12 -.340E+02 0.323E+02 -.480E+02 0.426E-03 -.143E-02 0.536E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.87850 9.29728 10.09946 -0.020228 -0.008146 -0.000251
7.49331 11.81284 9.03338 0.031781 0.020817 0.011843
7.48355 13.00750 9.63445 0.001628 -0.019402 -0.033191
4.58982 7.39249 11.54679 0.019053 0.008002 0.003886
8.27801 10.63703 9.54350 -0.044612 -0.012715 0.035078
4.12315 11.44901 10.30809 -0.032826 0.033087 -0.012118
6.92278 11.65978 8.10940 -0.011528 -0.013153 0.018916
6.92262 13.85746 9.23858 -0.008809 -0.046573 -0.006065
8.04414 13.17545 10.55772 0.039305 0.018478 0.000233
4.82114 6.42139 12.00343 0.021927 -0.036356 0.013659
4.22960 8.08225 12.32443 -0.029837 0.020691 0.027967
3.79077 7.24829 10.80247 -0.033791 -0.009952 -0.042440
24.64203 9.99426 9.69495 0.000167 -0.000150 -0.000749
8.81850 10.14985 8.71139 -0.008066 0.023316 0.031385
9.02179 10.97697 10.28262 0.008178 0.005685 -0.020605
3.04620 11.22482 10.38220 0.028459 0.014121 0.001117
4.33650 12.36465 10.88237 0.012074 -0.031614 -0.014877
4.37307 11.63535 9.24961 0.000735 -0.032403 0.030555
5.78948 7.88324 10.94716 0.009606 0.018977 -0.018857
7.49248 9.63148 10.20593 0.046629 0.043050 -0.031946
4.86905 10.36960 10.86305 -0.029846 0.004241 0.006460
-----------------------------------------------------------------------------------
total drift: -0.011419 0.007637 0.008403
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1657183267 eV
energy without entropy= -112.1715162320 energy(sigma->0) = -112.16765096
d Force = 0.1082986E-02[ 0.478E-03, 0.169E-02] d Energy = 0.1037428E-02 0.456E-04
d Force =-0.2499768E-01[-0.192E-01,-0.308E-01] d Ewald =-0.2499650E-01-0.118E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001037 1 .order -0.001083 -0.001688 -0.000478
(g-gl).g = 0.383E-02 g.g = 0.401E-02 gl.gl = 0.656E-02
g(Force) = 0.401E-02 g(Stress)= 0.000E+00 ortho = 0.524E-05
gamma = 0.58403
trial = 0.42033
opt step = 0.68184 (harmonic = 0.58608) maximal distance =0.00819707
next E = -112.165856 (d E = -0.00118)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 172( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.1737071E-02 (-0.1454222E-01)
number of electron 54.0000015 magnetization 2.0000003
augmentation part 2.4546286 magnetization 0.0431196
free energy = -0.112163978680E+03 energy without entropy= -0.112169776585E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 172( 2) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1103985E-02 (-0.3014181E-03)
number of electron 54.0000015 magnetization 2.0000003
augmentation part 2.4547588 magnetization 0.0431429
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9893
0.9893
free energy = -0.112165082664E+03 energy without entropy= -0.112170880570E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 172( 3) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.4477213E-03 (-0.9720285E-05)
number of electron 54.0000015 magnetization 2.0000003
augmentation part 2.4547923 magnetization 0.0431264
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3724
0.8544 1.8903
free energy = -0.112165530385E+03 energy without entropy= -0.112171328291E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 172( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.2073846E-03 (-0.4868730E-05)
number of electron 54.0000015 magnetization 2.0000003
augmentation part 2.4548395 magnetization 0.0431234
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2567
2.1954 0.9049 0.6698
free energy = -0.112165323001E+03 energy without entropy= -0.112171120906E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 172( 5) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.3798824E-03 (-0.8212992E-06)
number of electron 54.0000015 magnetization 2.0000003
augmentation part 2.4548315 magnetization 0.0431186
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2602
2.3325 1.0443 1.0443 0.6195
free energy = -0.112165702883E+03 energy without entropy= -0.112171500789E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 172( 6) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.9026074E-05 (-0.4205971E-06)
number of electron 54.0000015 magnetization 2.0000003
augmentation part 2.4548315 magnetization 0.0431186
free energy = -0.112165711909E+03 energy without entropy= -0.112171509815E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9684 2 -59.0201 3 -58.8585 4 -59.4668 5 -59.9584
6 -59.6768 7 -42.2440 8 -42.2151 9 -42.2157 10 -41.7765
11 -41.6976 12 -41.7963 13 -16.4828 14 -41.9763 15 -41.9870
16 -41.8723 17 -41.8765 18 -41.9658 19 -80.3367 20 -80.4986
21 -80.5194
E-fermi : -4.2375 XC(G=0): -0.2645 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5649 1.00000
2 -25.0235 1.00000
3 -24.8442 1.00000
4 -19.5713 1.00000
5 -17.1888 1.00000
6 -16.7789 1.00000
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52 0.6865 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4480 1.00000
2 -24.9016 1.00000
3 -24.7404 1.00000
4 -19.5586 1.00000
5 -17.1529 1.00000
6 -16.7507 1.00000
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51 0.7464 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.679 27.463 -0.000 -0.003 0.002 -0.000 -0.005 0.003
27.463 38.332 -0.000 -0.004 0.002 -0.001 -0.007 0.005
-0.000 -0.000 4.364 0.000 -0.000 8.141 0.000 -0.001
-0.003 -0.004 0.000 4.368 0.002 0.000 8.149 0.003
0.002 0.002 -0.000 0.002 4.364 -0.001 0.003 8.141
-0.000 -0.001 8.141 0.000 -0.001 15.198 0.000 -0.001
-0.005 -0.007 0.000 8.149 0.003 0.000 15.213 0.005
0.003 0.005 -0.001 0.003 8.141 -0.001 0.005 15.199
pseudopotential strength for first ion, spin component: 2
19.610 27.367 0.002 0.020 0.009 0.003 0.038 0.016
27.367 38.198 0.002 0.028 0.012 0.004 0.052 0.022
0.002 0.002 4.339 -0.001 -0.001 8.096 -0.002 -0.002
0.020 0.028 -0.001 4.329 -0.003 -0.002 8.077 -0.006
0.009 0.012 -0.001 -0.003 4.340 -0.002 -0.006 8.097
0.003 0.004 8.096 -0.002 -0.002 15.115 -0.003 -0.004
0.038 0.052 -0.002 8.077 -0.006 -0.003 15.079 -0.012
0.016 0.022 -0.002 -0.006 8.097 -0.004 -0.012 15.116
total augmentation occupancy for first ion, spin component: 1
10.184 -5.321 0.018 2.928 0.919 0.005 -1.056 -0.330
-5.321 3.104 -0.004 -1.964 -0.636 -0.008 0.624 0.200
0.018 -0.004 5.188 -0.397 -0.308 -1.674 0.149 0.135
2.928 -1.964 -0.397 3.102 -0.715 0.149 -0.817 0.288
0.919 -0.636 -0.308 -0.715 5.529 0.135 0.289 -1.807
0.005 -0.008 -1.674 0.149 0.135 0.564 -0.055 -0.053
-1.056 0.624 0.149 -0.817 0.289 -0.055 0.253 -0.105
-0.330 0.200 0.135 0.288 -1.807 -0.053 -0.105 0.616
total augmentation occupancy for first ion, spin component: 2
0.597 -0.404 0.012 0.039 0.009 -0.001 0.022 0.007
-0.404 0.374 -0.028 -0.306 -0.090 0.003 0.015 0.005
0.012 -0.028 0.110 0.032 0.010 -0.044 0.000 0.001
0.039 -0.306 0.032 0.624 0.155 0.001 -0.062 -0.006
0.009 -0.090 0.010 0.155 0.160 0.002 -0.004 -0.051
-0.001 0.003 -0.044 0.001 0.002 0.017 -0.001 -0.001
0.022 0.015 0.000 -0.062 -0.004 -0.001 0.009 -0.003
0.007 0.005 0.001 -0.006 -0.051 -0.001 -0.003 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1019.22495 2670.90423 643.73168 247.14430 -664.06973 -501.30409
Hartree 1615.01421 3118.73683 1511.29176 243.64371 -533.59568 -428.83308
E(xc) -214.84490 -214.18412 -215.18577 -0.17985 -0.22423 0.13861
Local -3196.86107 -6346.19516 -2734.37577 -490.56356 1185.95948 928.21915
n-local -88.12602 -89.45772 -94.71147 1.20969 -4.24588 -3.17575
augment 13.89057 14.21586 15.42999 -0.30423 1.29294 0.67382
Kinetic 847.82355 841.77275 869.55321 -0.81952 14.78211 4.24583
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9345655 -3.2631826 -3.3222383 0.1305350 -0.1009881 -0.0355111
in kB -0.3918079 -0.4356831 -0.4435679 0.0174283 -0.0134834 -0.0047413
external PRESSURE = -0.4236863 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.413E+02 0.568E+02 0.136E+03 -.424E+02 -.569E+02 -.137E+03 0.114E+01 0.386E-01 0.589E+00 0.151E-02 -.803E-03 0.375E-03
-.289E+02 -.657E+02 0.135E+03 0.288E+02 0.655E+02 -.136E+03 0.111E+00 0.274E+00 0.311E+00 0.849E-03 -.173E-02 0.110E-02
-.384E+02 -.204E+03 -.216E+02 0.383E+02 0.205E+03 0.219E+02 0.500E-01 -.479E+00 -.429E+00 0.335E-02 -.598E-03 -.383E-04
0.145E+03 0.142E+03 -.936E+02 -.150E+03 -.144E+03 0.968E+02 0.551E+01 0.233E+01 -.323E+01 0.150E-02 -.539E-04 -.516E-05
-.199E+03 -.216E+02 0.621E+02 0.204E+03 0.256E+02 -.646E+02 -.459E+01 -.406E+01 0.249E+01 -.128E-02 -.484E-03 0.165E-02
0.166E+03 -.148E+03 0.380E+02 -.169E+03 0.154E+03 -.404E+02 0.369E+01 -.532E+01 0.239E+01 -.387E-03 0.947E-04 -.111E-03
0.239E+02 -.725E+01 0.788E+02 -.269E+02 0.649E+01 -.835E+02 0.295E+01 0.744E+00 0.477E+01 0.128E-03 -.230E-03 0.256E-03
0.219E+02 -.712E+02 0.226E+02 -.248E+02 0.755E+02 -.246E+02 0.290E+01 -.442E+01 0.206E+01 0.369E-03 0.125E-03 -.677E-04
-.396E+02 -.413E+02 -.533E+02 0.426E+02 0.422E+02 0.581E+02 -.291E+01 -.889E+00 -.482E+01 0.372E-03 -.172E-03 -.644E-04
0.260E+01 0.751E+02 -.384E+02 -.138E+01 -.802E+02 0.408E+02 -.120E+01 0.503E+01 -.237E+01 0.117E-03 0.115E-03 0.418E-04
0.423E+02 -.127E+02 -.658E+02 -.442E+02 0.163E+02 0.698E+02 0.185E+01 -.355E+01 -.399E+01 0.146E-03 0.389E-04 0.159E-03
0.675E+02 0.338E+02 0.325E+02 -.716E+02 -.345E+02 -.363E+02 0.408E+01 0.767E+00 0.373E+01 0.989E-04 0.243E-04 -.916E-05
0.429E+01 0.117E-02 0.274E+00 -.429E+01 -.142E-02 -.274E+00 0.884E-03 0.465E-03 -.600E-04 -.169E-04 -.574E-05 0.552E-05
-.620E+02 0.289E+02 0.617E+02 0.647E+02 -.313E+02 -.658E+02 -.277E+01 0.248E+01 0.417E+01 -.236E-03 -.666E-04 0.344E-03
-.786E+02 -.206E+02 -.417E+02 0.824E+02 0.223E+02 0.454E+02 -.383E+01 -.169E+01 -.379E+01 -.321E-03 -.171E-03 0.101E-03
0.864E+02 -.645E+01 -.222E+00 -.917E+02 0.536E+01 0.603E+00 0.546E+01 0.111E+01 -.382E+00 -.595E-04 -.119E-03 0.484E-04
0.149E+02 -.734E+02 -.346E+02 -.138E+02 0.780E+02 0.374E+02 -.109E+01 -.467E+01 -.291E+01 0.544E-05 -.473E-04 0.157E-03
0.198E+02 -.311E+02 0.687E+02 -.186E+02 0.320E+02 -.739E+02 -.121E+01 -.100E+01 0.533E+01 0.105E-03 -.990E-04 -.503E-04
-.103E+03 0.216E+03 -.227E+02 0.134E+03 -.231E+03 0.237E+02 -.317E+02 0.154E+02 -.108E+01 0.946E-03 -.925E-03 -.238E-02
-.169E+03 0.146E+03 -.664E+02 0.180E+03 -.166E+03 0.870E+02 -.115E+02 0.209E+02 -.206E+02 -.126E-02 0.187E-02 -.127E-03
0.117E+03 -.265E+02 -.150E+03 -.116E+03 0.171E+02 0.181E+03 -.955E+00 0.943E+01 -.302E+02 -.365E-03 -.180E-02 -.104E-02
-----------------------------------------------------------------------------------------------
0.339E+02 -.324E+02 0.480E+02 -.114E-12 0.000E+00 0.853E-13 -.340E+02 0.324E+02 -.480E+02 0.558E-02 -.503E-02 0.345E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.87723 9.29838 10.09827 -0.008186 -0.050255 0.005959
7.49374 11.81220 9.03409 0.037724 0.070926 0.046168
7.48670 13.00817 9.63355 -0.056304 0.011083 -0.094441
4.58994 7.39125 11.54670 0.032997 0.010903 -0.008933
8.27731 10.63732 9.54496 -0.021494 -0.022094 0.027797
4.12285 11.44813 10.30843 -0.074368 0.081693 -0.025939
6.92138 11.65882 8.11233 -0.022420 -0.017296 -0.005763
6.92543 13.85937 9.23566 0.020579 -0.093768 0.015306
8.04670 13.17829 10.55559 0.060642 0.017207 0.024739
4.82286 6.42051 12.00382 0.020106 -0.028626 0.010636
4.23023 8.08163 12.32415 -0.028472 0.018294 0.025661
3.79007 7.24581 10.80311 -0.026977 -0.008355 -0.036381
24.64197 9.99435 9.69502 0.000068 0.000059 -0.000805
8.81850 10.15015 8.71313 -0.004630 0.025176 0.032876
9.02043 10.97656 10.28513 0.009088 0.008752 -0.023610
3.04451 11.22562 10.38394 0.060613 0.018704 -0.001489
4.33733 12.36525 10.88160 0.008644 -0.054190 -0.023115
4.37120 11.63511 9.24902 -0.002899 -0.040745 0.046496
5.78924 7.88251 10.94486 -0.008746 0.030907 -0.022007
7.49108 9.63246 10.20535 0.031876 0.022767 -0.016774
4.86780 10.36912 10.86227 -0.027844 -0.001143 0.023619
-----------------------------------------------------------------------------------
total drift: -0.009330 0.003224 0.009329
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1657119094 eV
energy without entropy= -112.1715098148 energy(sigma->0) = -112.16764454
d Force = 0.5998899E-04[-0.177E-03, 0.297E-03] d Energy =-0.6417269E-05 0.664E-04
d Force =-0.9716591E-02[-0.748E-02,-0.120E-01] d Ewald =-0.9716297E-02-0.293E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 173( 1) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.4884273E-03 (-0.2027942E-02)
number of electron 54.0000016 magnetization 2.0000003
augmentation part 2.4548316 magnetization 0.0431359
free energy = -0.112165214456E+03 energy without entropy= -0.112171012361E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 173( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3701453E-03 (-0.4214080E-04)
number of electron 54.0000016 magnetization 2.0000003
augmentation part 2.4547948 magnetization 0.0431255
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9764
0.9764
free energy = -0.112165584601E+03 energy without entropy= -0.112171382507E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 173( 3) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1486429E-03 (-0.1207794E-05)
number of electron 54.0000016 magnetization 2.0000003
augmentation part 2.4547815 magnetization 0.0431311
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3942
0.8657 1.9227
free energy = -0.112165733244E+03 energy without entropy= -0.112171531150E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 173( 4) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.7363311E-04 (-0.1132460E-05)
number of electron 54.0000016 magnetization 2.0000003
augmentation part 2.4547624 magnetization 0.0431331
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2601
2.2135 0.9127 0.6542
free energy = -0.112165659611E+03 energy without entropy= -0.112171457516E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 173( 5) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1368516E-03 (-0.2438178E-06)
number of electron 54.0000016 magnetization 2.0000003
augmentation part 2.4547628 magnetization 0.0431339
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2461
2.2592 1.0497 1.0497 0.6256
free energy = -0.112165796463E+03 energy without entropy= -0.112171594368E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 173( 6) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.3734343E-05 (-0.9963954E-07)
number of electron 54.0000016 magnetization 2.0000003
augmentation part 2.4547628 magnetization 0.0431339
free energy = -0.112165792728E+03 energy without entropy= -0.112171590634E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9679 2 -59.0211 3 -58.8583 4 -59.4665 5 -59.9593
6 -59.6751 7 -42.2409 8 -42.2218 9 -42.2127 10 -41.7771
11 -41.6972 12 -41.7970 13 -16.5161 14 -41.9772 15 -41.9877
16 -41.8760 17 -41.8796 18 -41.9678 19 -80.3396 20 -80.4985
21 -80.5148
E-fermi : -4.2370 XC(G=0): -0.2664 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5629 1.00000
2 -25.0189 1.00000
3 -24.8461 1.00000
4 -19.5713 1.00000
5 -17.1893 1.00000
6 -16.7798 1.00000
7 -16.5163 1.00000
8 -14.2696 1.00000
9 -12.9533 1.00000
10 -12.1097 1.00000
11 -11.8775 1.00000
12 -11.4870 1.00000
13 -11.0193 1.00000
14 -10.9265 1.00000
15 -10.8158 1.00000
16 -10.5072 1.00000
17 -10.3218 1.00000
18 -9.9493 1.00000
19 -9.2500 1.00000
20 -8.2942 1.00000
21 -7.5946 1.00000
22 -7.5343 1.00000
23 -7.4118 1.00000
24 -7.2542 1.00000
25 -6.8426 1.00000
26 -6.6838 1.00000
27 -6.4679 1.00000
28 -4.4054 1.00000
29 -1.4709 -0.00000
30 -0.5356 -0.00000
31 -0.2792 -0.00000
32 -0.1602 -0.00000
33 -0.0598 -0.00000
34 0.0332 -0.00000
35 0.1766 -0.00000
36 0.2138 -0.00000
37 0.2491 -0.00000
38 0.2880 -0.00000
39 0.3263 -0.00000
40 0.3624 -0.00000
41 0.3711 -0.00000
42 0.3981 -0.00000
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44 0.4704 -0.00000
45 0.5007 -0.00000
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48 0.5784 -0.00000
49 0.6157 -0.00000
50 0.6499 -0.00000
51 0.6695 -0.00000
52 0.6864 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4461 1.00000
2 -24.8969 1.00000
3 -24.7421 1.00000
4 -19.5586 1.00000
5 -17.1534 1.00000
6 -16.7516 1.00000
7 -16.4893 1.00000
8 -14.2291 1.00000
9 -12.8720 1.00000
10 -12.0589 1.00000
11 -11.8403 1.00000
12 -11.4235 1.00000
13 -10.9515 1.00000
14 -10.8810 1.00000
15 -10.7879 1.00000
16 -10.4786 1.00000
17 -10.3006 1.00000
18 -9.9290 1.00000
19 -9.1805 1.00000
20 -8.0116 1.00000
21 -7.5055 1.00000
22 -7.2716 1.00000
23 -7.1777 1.00000
24 -6.8041 1.00000
25 -6.5801 1.00000
26 -6.4040 1.00000
27 -2.7652 -0.00000
28 -1.3885 -0.00000
29 -0.4712 -0.00000
30 -0.2121 -0.00000
31 -0.1153 -0.00000
32 0.0386 -0.00000
33 0.1097 -0.00000
34 0.2101 -0.00000
35 0.2860 -0.00000
36 0.3043 -0.00000
37 0.3787 -0.00000
38 0.4065 -0.00000
39 0.4492 -0.00000
40 0.4796 -0.00000
41 0.4899 -0.00000
42 0.5159 -0.00000
43 0.5253 -0.00000
44 0.5571 -0.00000
45 0.5706 -0.00000
46 0.6341 -0.00000
47 0.6581 -0.00000
48 0.6806 -0.00000
49 0.7179 -0.00000
50 0.7354 -0.00000
51 0.7488 -0.00000
52 0.7831 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.679 27.463 -0.000 -0.003 0.002 -0.000 -0.005 0.003
27.463 38.332 -0.000 -0.004 0.002 -0.001 -0.007 0.005
-0.000 -0.000 4.364 0.000 -0.000 8.141 0.000 -0.001
-0.003 -0.004 0.000 4.368 0.002 0.000 8.149 0.003
0.002 0.002 -0.000 0.002 4.364 -0.001 0.003 8.141
-0.000 -0.001 8.141 0.000 -0.001 15.198 0.000 -0.001
-0.005 -0.007 0.000 8.149 0.003 0.000 15.213 0.005
0.003 0.005 -0.001 0.003 8.141 -0.001 0.005 15.198
pseudopotential strength for first ion, spin component: 2
19.610 27.367 0.002 0.020 0.009 0.003 0.038 0.016
27.367 38.198 0.002 0.028 0.012 0.004 0.052 0.022
0.002 0.002 4.339 -0.001 -0.001 8.096 -0.002 -0.002
0.020 0.028 -0.001 4.329 -0.003 -0.002 8.077 -0.006
0.009 0.012 -0.001 -0.003 4.340 -0.002 -0.006 8.097
0.003 0.004 8.096 -0.002 -0.002 15.115 -0.003 -0.004
0.038 0.052 -0.002 8.077 -0.006 -0.003 15.079 -0.012
0.016 0.022 -0.002 -0.006 8.097 -0.004 -0.012 15.116
total augmentation occupancy for first ion, spin component: 1
10.184 -5.321 0.013 2.928 0.921 0.007 -1.056 -0.330
-5.321 3.104 -0.001 -1.964 -0.637 -0.009 0.624 0.200
0.013 -0.001 5.189 -0.401 -0.306 -1.674 0.151 0.135
2.928 -1.964 -0.401 3.103 -0.715 0.150 -0.817 0.287
0.921 -0.637 -0.306 -0.715 5.527 0.135 0.288 -1.806
0.007 -0.009 -1.674 0.150 0.135 0.564 -0.055 -0.053
-1.056 0.624 0.151 -0.817 0.288 -0.055 0.253 -0.105
-0.330 0.200 0.135 0.287 -1.806 -0.053 -0.105 0.616
total augmentation occupancy for first ion, spin component: 2
0.597 -0.404 0.012 0.039 0.009 -0.001 0.022 0.007
-0.404 0.374 -0.028 -0.306 -0.090 0.003 0.015 0.005
0.012 -0.028 0.110 0.032 0.010 -0.044 0.000 0.001
0.039 -0.306 0.032 0.624 0.155 0.001 -0.062 -0.006
0.009 -0.090 0.010 0.155 0.160 0.002 -0.004 -0.051
-0.001 0.003 -0.044 0.001 0.002 0.017 -0.001 -0.001
0.022 0.015 0.000 -0.062 -0.004 -0.001 0.009 -0.003
0.007 0.005 0.001 -0.006 -0.051 -0.001 -0.003 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1019.20561 2670.52570 644.12645 246.85936 -664.10760 -501.52889
Hartree 1615.00487 3118.51698 1511.54436 243.40945 -533.66113 -428.94769
E(xc) -214.84576 -214.18626 -215.18586 -0.18055 -0.22348 0.13814
Local -3196.83258 -6345.60698 -2735.00647 -490.04806 1186.06733 928.54255
n-local -88.13370 -89.45791 -94.71344 1.21451 -4.25480 -3.17318
augment 13.89033 14.21571 15.42901 -0.30457 1.29367 0.67371
Kinetic 847.83436 841.79688 869.53892 -0.81134 14.78473 4.25370
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9327172 -3.2517269 -3.3228804 0.1388067 -0.1012805 -0.0416619
in kB -0.3915611 -0.4341536 -0.4436536 0.0185327 -0.0135224 -0.0055625
external PRESSURE = -0.4231228 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.413E+02 0.568E+02 0.136E+03 -.424E+02 -.568E+02 -.137E+03 0.114E+01 0.589E-01 0.585E+00 -.527E-03 0.386E-03 0.166E-03
-.289E+02 -.656E+02 0.135E+03 0.288E+02 0.654E+02 -.136E+03 0.110E+00 0.264E+00 0.305E+00 -.621E-03 0.686E-03 -.301E-03
-.383E+02 -.204E+03 -.217E+02 0.382E+02 0.205E+03 0.220E+02 0.607E-01 -.488E+00 -.418E+00 -.137E-02 0.459E-04 0.759E-04
0.145E+03 0.142E+03 -.936E+02 -.150E+03 -.144E+03 0.968E+02 0.552E+01 0.233E+01 -.323E+01 -.564E-03 0.328E-03 0.261E-03
-.199E+03 -.215E+02 0.622E+02 0.204E+03 0.256E+02 -.647E+02 -.459E+01 -.405E+01 0.250E+01 0.379E-03 -.130E-05 -.309E-03
0.166E+03 -.148E+03 0.380E+02 -.169E+03 0.154E+03 -.404E+02 0.369E+01 -.532E+01 0.239E+01 0.446E-03 -.293E-03 0.265E-03
0.239E+02 -.725E+01 0.788E+02 -.268E+02 0.649E+01 -.835E+02 0.294E+01 0.743E+00 0.477E+01 -.679E-04 0.675E-04 -.839E-05
0.219E+02 -.712E+02 0.225E+02 -.248E+02 0.756E+02 -.246E+02 0.291E+01 -.443E+01 0.207E+01 -.118E-03 -.106E-03 0.479E-04
-.396E+02 -.412E+02 -.533E+02 0.426E+02 0.421E+02 0.581E+02 -.291E+01 -.883E+00 -.482E+01 -.141E-03 0.295E-04 0.676E-04
0.264E+01 0.751E+02 -.384E+02 -.142E+01 -.802E+02 0.408E+02 -.120E+01 0.503E+01 -.237E+01 -.422E-04 0.403E-04 0.228E-04
0.423E+02 -.127E+02 -.658E+02 -.442E+02 0.162E+02 0.698E+02 0.185E+01 -.355E+01 -.399E+01 -.152E-04 0.887E-05 -.495E-04
0.675E+02 0.337E+02 0.326E+02 -.716E+02 -.345E+02 -.364E+02 0.408E+01 0.765E+00 0.373E+01 -.110E-04 0.373E-04 0.902E-04
0.429E+01 0.121E-02 0.274E+00 -.429E+01 -.146E-02 -.274E+00 0.880E-03 0.467E-03 -.590E-04 -.236E-05 0.220E-06 0.174E-05
-.619E+02 0.289E+02 0.617E+02 0.647E+02 -.313E+02 -.658E+02 -.277E+01 0.248E+01 0.417E+01 0.104E-03 -.301E-04 -.113E-03
-.786E+02 -.206E+02 -.416E+02 0.824E+02 0.223E+02 0.454E+02 -.384E+01 -.169E+01 -.379E+01 0.151E-03 0.415E-04 0.105E-03
0.864E+02 -.641E+01 -.185E+00 -.918E+02 0.531E+01 0.566E+00 0.546E+01 0.112E+01 -.380E+00 0.172E-03 -.166E-05 0.343E-04
0.149E+02 -.734E+02 -.346E+02 -.138E+02 0.780E+02 0.375E+02 -.109E+01 -.467E+01 -.292E+01 0.469E-04 -.154E-03 -.603E-04
0.198E+02 -.311E+02 0.687E+02 -.186E+02 0.320E+02 -.739E+02 -.121E+01 -.999E+00 0.533E+01 -.385E-05 -.433E-04 0.164E-03
-.103E+03 0.216E+03 -.228E+02 0.134E+03 -.231E+03 0.239E+02 -.317E+02 0.154E+02 -.111E+01 -.413E-03 0.822E-03 0.140E-02
-.169E+03 0.146E+03 -.664E+02 0.180E+03 -.166E+03 0.870E+02 -.115E+02 0.209E+02 -.206E+02 0.117E-03 -.105E-02 0.814E-03
0.117E+03 -.266E+02 -.150E+03 -.116E+03 0.172E+02 0.181E+03 -.956E+00 0.940E+01 -.302E+02 0.501E-04 0.743E-03 0.615E-03
-----------------------------------------------------------------------------------------------
0.340E+02 -.323E+02 0.480E+02 0.284E-13 -.497E-13 -.284E-13 -.340E+02 0.323E+02 -.480E+02 -.243E-02 0.156E-02 0.329E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.87771 9.29797 10.09872 -0.012196 -0.034918 0.003828
7.49358 11.81243 9.03383 0.035897 0.051125 0.033938
7.48552 13.00792 9.63388 -0.034437 -0.000108 -0.071604
4.58989 7.39172 11.54673 0.027565 0.009482 -0.003909
8.27757 10.63721 9.54441 -0.029978 -0.018307 0.030122
4.12296 11.44846 10.30830 -0.059062 0.063686 -0.020909
6.92191 11.65917 8.11123 -0.018380 -0.015766 0.003455
6.92438 13.85866 9.23675 0.009757 -0.076011 0.007205
8.04574 13.17723 10.55639 0.052754 0.017764 0.015362
4.82222 6.42084 12.00367 0.020767 -0.031453 0.011762
4.23000 8.08186 12.32426 -0.029017 0.019373 0.026611
3.79033 7.24673 10.80287 -0.029583 -0.008911 -0.038724
24.64199 9.99431 9.69499 0.000076 0.000051 -0.000799
8.81850 10.15003 8.71248 -0.006052 0.024599 0.032483
9.02094 10.97671 10.28419 0.008512 0.007552 -0.022598
3.04514 11.22532 10.38329 0.048465 0.017099 -0.000501
4.33702 12.36502 10.88188 0.009934 -0.045546 -0.019989
4.37190 11.63520 9.24924 -0.001558 -0.037509 0.040459
5.78933 7.88278 10.94572 -0.001983 0.026483 -0.020740
7.49161 9.63209 10.20557 0.037214 0.030483 -0.022475
4.86827 10.36930 10.86256 -0.028694 0.000831 0.017020
-----------------------------------------------------------------------------------
total drift: -0.009544 0.003446 0.009261
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1657927283 eV
energy without entropy= -112.1715906337 energy(sigma->0) = -112.16772536
d Force = 0.3240661E-04[-0.134E-05, 0.661E-04] d Energy = 0.8081892E-04-0.484E-04
d Force = 0.3105601E-02[ 0.342E-02, 0.279E-02] d Ewald = 0.3105585E-02 0.154E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 174( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.1316841E-02 (-0.2479365E-01)
number of electron 54.0000013 magnetization 2.0000003
augmentation part 2.4551216 magnetization 0.0430965
free energy = -0.112164479621E+03 energy without entropy= -0.112170277527E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 174( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1341801E-02 (-0.5273704E-03)
number of electron 54.0000012 magnetization 2.0000003
augmentation part 2.4551629 magnetization 0.0431456
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9927
0.9927
free energy = -0.112165821422E+03 energy without entropy= -0.112171619327E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 174( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4836162E-03 (-0.1929609E-04)
number of electron 54.0000012 magnetization 2.0000003
augmentation part 2.4552277 magnetization 0.0431185
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3723
0.8965 1.8481
free energy = -0.112166305038E+03 energy without entropy= -0.112172102943E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 174( 4) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.2474355E-03 (-0.8594195E-05)
number of electron 54.0000012 magnetization 2.0000003
augmentation part 2.4553419 magnetization 0.0431082
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2675
2.1402 0.9688 0.6934
free energy = -0.112166057602E+03 energy without entropy= -0.112171855508E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 174( 5) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3921383E-03 (-0.1534718E-05)
number of electron 54.0000012 magnetization 2.0000003
augmentation part 2.4553159 magnetization 0.0431060
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2881
2.3316 1.0997 1.0997 0.6212
free energy = -0.112166449741E+03 energy without entropy= -0.112172247646E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 174( 6) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.6879020E-04 (-0.2903467E-06)
number of electron 54.0000012 magnetization 2.0000003
augmentation part 2.4552556 magnetization 0.0431088
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2941
2.5005 1.2848 1.2848 0.7753 0.6250
free energy = -0.112166518531E+03 energy without entropy= -0.112172316436E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 174( 7) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1536439E-04 (-0.9436046E-07)
number of electron 54.0000012 magnetization 2.0000003
augmentation part 2.4552560 magnetization 0.0431075
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2460
2.4852 1.3800 1.3800 0.8106 0.8106 0.6097
free energy = -0.112166533895E+03 energy without entropy= -0.112172331801E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 174( 8) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.7004134E-05 (-0.2755653E-07)
number of electron 54.0000012 magnetization 2.0000003
augmentation part 2.4552560 magnetization 0.0431075
free energy = -0.112166540899E+03 energy without entropy= -0.112172338805E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9725 2 -59.0145 3 -58.8535 4 -59.4757 5 -59.9526
6 -59.6755 7 -42.2332 8 -42.2202 9 -42.1951 10 -41.7720
11 -41.6932 12 -41.7855 13 -17.4546 14 -41.9690 15 -41.9797
16 -41.8859 17 -41.8873 18 -41.9755 19 -80.3440 20 -80.5023
21 -80.5172
E-fermi : -4.2395 XC(G=0): -0.2657 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5696 1.00000
2 -25.0311 1.00000
3 -24.8485 1.00000
4 -19.5731 1.00000
5 -17.1916 1.00000
6 -16.7830 1.00000
7 -16.5131 1.00000
8 -14.2684 1.00000
9 -12.9540 1.00000
10 -12.1144 1.00000
11 -11.8786 1.00000
12 -11.4902 1.00000
13 -11.0201 1.00000
14 -10.9293 1.00000
15 -10.8225 1.00000
16 -10.5061 1.00000
17 -10.3224 1.00000
18 -9.9554 1.00000
19 -9.2394 1.00000
20 -8.2913 1.00000
21 -7.5924 1.00000
22 -7.5344 1.00000
23 -7.4120 1.00000
24 -7.2556 1.00000
25 -6.8454 1.00000
26 -6.6849 1.00000
27 -6.4681 1.00000
28 -4.4079 1.00000
29 -1.4569 -0.00000
30 -0.5343 -0.00000
31 -0.2777 -0.00000
32 -0.1595 -0.00000
33 -0.0548 -0.00000
34 0.0348 -0.00000
35 0.1788 -0.00000
36 0.2173 -0.00000
37 0.2506 -0.00000
38 0.2910 -0.00000
39 0.3315 -0.00000
40 0.3629 -0.00000
41 0.3752 -0.00000
42 0.3962 -0.00000
43 0.4077 -0.00000
44 0.4722 -0.00000
45 0.5022 -0.00000
46 0.5201 -0.00000
47 0.5508 -0.00000
48 0.5795 -0.00000
49 0.6195 -0.00000
50 0.6528 -0.00000
51 0.6730 -0.00000
52 0.6923 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4526 1.00000
2 -24.9092 1.00000
3 -24.7447 1.00000
4 -19.5604 1.00000
5 -17.1554 1.00000
6 -16.7548 1.00000
7 -16.4861 1.00000
8 -14.2274 1.00000
9 -12.8732 1.00000
10 -12.0630 1.00000
11 -11.8415 1.00000
12 -11.4267 1.00000
13 -10.9532 1.00000
14 -10.8830 1.00000
15 -10.7945 1.00000
16 -10.4773 1.00000
17 -10.3013 1.00000
18 -9.9348 1.00000
19 -9.1696 1.00000
20 -8.0087 1.00000
21 -7.5044 1.00000
22 -7.2716 1.00000
23 -7.1791 1.00000
24 -6.8065 1.00000
25 -6.5817 1.00000
26 -6.4040 1.00000
27 -2.7674 -0.00000
28 -1.3757 -0.00000
29 -0.4742 -0.00000
30 -0.2106 -0.00000
31 -0.1132 -0.00000
32 0.0425 -0.00000
33 0.1081 -0.00000
34 0.2117 -0.00000
35 0.2851 -0.00000
36 0.3048 -0.00000
37 0.3753 -0.00000
38 0.3990 -0.00000
39 0.4459 -0.00000
40 0.4826 -0.00000
41 0.4838 -0.00000
42 0.5142 -0.00000
43 0.5234 -0.00000
44 0.5605 -0.00000
45 0.5696 -0.00000
46 0.6279 -0.00000
47 0.6539 -0.00000
48 0.6836 -0.00000
49 0.7157 -0.00000
50 0.7268 -0.00000
51 0.7432 -0.00000
52 0.7856 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.680 27.464 -0.000 -0.003 0.002 -0.001 -0.005 0.003
27.464 38.332 -0.000 -0.004 0.002 -0.001 -0.007 0.005
-0.000 -0.000 4.364 0.000 -0.000 8.141 0.000 -0.001
-0.003 -0.004 0.000 4.368 0.002 0.000 8.149 0.003
0.002 0.002 -0.000 0.002 4.364 -0.001 0.003 8.141
-0.001 -0.001 8.141 0.000 -0.001 15.199 0.000 -0.001
-0.005 -0.007 0.000 8.149 0.003 0.000 15.213 0.005
0.003 0.005 -0.001 0.003 8.141 -0.001 0.005 15.199
pseudopotential strength for first ion, spin component: 2
19.610 27.368 0.002 0.020 0.009 0.003 0.038 0.016
27.368 38.199 0.002 0.028 0.012 0.004 0.052 0.022
0.002 0.002 4.340 -0.001 -0.001 8.096 -0.002 -0.002
0.020 0.028 -0.001 4.329 -0.003 -0.002 8.077 -0.006
0.009 0.012 -0.001 -0.003 4.340 -0.002 -0.006 8.097
0.003 0.004 8.096 -0.002 -0.002 15.115 -0.003 -0.004
0.038 0.052 -0.002 8.077 -0.006 -0.003 15.079 -0.012
0.016 0.022 -0.002 -0.006 8.097 -0.004 -0.012 15.116
total augmentation occupancy for first ion, spin component: 1
10.176 -5.316 0.006 2.930 0.909 0.009 -1.057 -0.325
-5.316 3.101 0.004 -1.965 -0.630 -0.010 0.624 0.198
0.006 0.004 5.193 -0.401 -0.309 -1.676 0.151 0.136
2.930 -1.965 -0.401 3.102 -0.715 0.150 -0.816 0.287
0.909 -0.630 -0.309 -0.715 5.514 0.136 0.289 -1.801
0.009 -0.010 -1.676 0.150 0.136 0.565 -0.055 -0.053
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-0.325 0.198 0.136 0.287 -1.801 -0.053 -0.105 0.614
total augmentation occupancy for first ion, spin component: 2
0.597 -0.404 0.011 0.039 0.009 -0.001 0.021 0.007
-0.404 0.375 -0.028 -0.306 -0.090 0.003 0.015 0.005
0.011 -0.028 0.110 0.032 0.009 -0.044 0.000 0.001
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0.009 -0.090 0.009 0.155 0.159 0.002 -0.004 -0.051
-0.001 0.003 -0.044 0.001 0.002 0.017 -0.001 -0.001
0.021 0.015 0.000 -0.062 -0.004 -0.001 0.009 -0.003
0.007 0.005 0.001 -0.006 -0.051 -0.001 -0.003 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1018.84099 2672.56696 642.54593 248.16954 -664.23377 -501.25832
Hartree 1615.02340 3119.37666 1510.67718 244.09120 -533.51497 -428.54852
E(xc) -214.85011 -214.18860 -215.19555 -0.17640 -0.22444 0.13849
Local -3196.52622 -6348.31413 -2732.69014 -491.94053 1186.03190 927.79820
n-local -88.17740 -89.45959 -94.70856 1.19235 -4.24953 -3.16828
augment 13.89412 14.21200 15.43017 -0.30570 1.29298 0.67568
Kinetic 847.87480 841.74338 869.67137 -0.87989 14.78289 4.26712
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9762736 -3.1191655 -3.3254472 0.1505708 -0.1149491 -0.0956418
in kB -0.3973765 -0.4164547 -0.4439963 0.0201034 -0.0153474 -0.0127696
external PRESSURE = -0.4192758 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.412E+02 0.566E+02 0.136E+03 -.424E+02 -.567E+02 -.137E+03 0.121E+01 0.729E-01 0.586E+00 -.356E-03 -.766E-03 0.854E-03
-.290E+02 -.656E+02 0.135E+03 0.289E+02 0.653E+02 -.136E+03 0.772E-01 0.260E+00 0.275E+00 -.839E-03 -.497E-03 0.601E-03
-.385E+02 -.204E+03 -.215E+02 0.385E+02 0.205E+03 0.219E+02 0.806E-01 -.456E+00 -.384E+00 -.304E-03 0.102E-03 0.937E-05
0.144E+03 0.142E+03 -.938E+02 -.150E+03 -.144E+03 0.970E+02 0.550E+01 0.233E+01 -.325E+01 0.363E-03 -.253E-04 0.340E-03
-.199E+03 -.219E+02 0.621E+02 0.204E+03 0.260E+02 -.645E+02 -.458E+01 -.406E+01 0.249E+01 -.106E-02 -.143E-02 0.130E-02
0.165E+03 -.148E+03 0.379E+02 -.169E+03 0.154E+03 -.403E+02 0.371E+01 -.533E+01 0.239E+01 -.648E-03 -.457E-03 0.351E-03
0.240E+02 -.719E+01 0.787E+02 -.270E+02 0.643E+01 -.834E+02 0.295E+01 0.751E+00 0.475E+01 -.291E-03 -.125E-03 0.536E-04
0.219E+02 -.712E+02 0.226E+02 -.248E+02 0.756E+02 -.247E+02 0.291E+01 -.443E+01 0.207E+01 -.142E-03 0.109E-03 -.661E-05
-.396E+02 -.413E+02 -.531E+02 0.426E+02 0.422E+02 0.579E+02 -.290E+01 -.893E+00 -.480E+01 -.277E-04 0.117E-04 0.152E-03
0.252E+01 0.750E+02 -.384E+02 -.131E+01 -.800E+02 0.408E+02 -.120E+01 0.501E+01 -.237E+01 0.397E-04 0.191E-03 -.131E-04
0.423E+02 -.126E+02 -.657E+02 -.441E+02 0.162E+02 0.697E+02 0.185E+01 -.354E+01 -.398E+01 0.117E-03 -.936E-04 -.541E-04
0.674E+02 0.338E+02 0.324E+02 -.715E+02 -.346E+02 -.361E+02 0.406E+01 0.770E+00 0.371E+01 0.144E-03 0.380E-04 0.164E-03
0.429E+01 0.119E-02 0.274E+00 -.429E+01 -.145E-02 -.274E+00 0.893E-03 0.462E-03 -.580E-04 0.225E-04 -.171E-05 0.653E-05
-.621E+02 0.289E+02 0.617E+02 0.648E+02 -.313E+02 -.658E+02 -.278E+01 0.248E+01 0.417E+01 -.117E-03 -.312E-03 0.140E-03
-.786E+02 -.206E+02 -.417E+02 0.824E+02 0.223E+02 0.455E+02 -.384E+01 -.169E+01 -.379E+01 -.120E-03 -.245E-03 0.280E-03
0.864E+02 -.647E+01 -.320E+00 -.919E+02 0.537E+01 0.712E+00 0.547E+01 0.111E+01 -.392E+00 -.122E-03 -.107E-03 0.673E-04
0.147E+02 -.735E+02 -.346E+02 -.136E+02 0.781E+02 0.375E+02 -.111E+01 -.468E+01 -.292E+01 -.164E-03 -.912E-04 0.106E-03
0.198E+02 -.310E+02 0.687E+02 -.186E+02 0.320E+02 -.740E+02 -.122E+01 -.993E+00 0.534E+01 -.169E-03 -.107E-03 0.421E-04
-.103E+03 0.216E+03 -.223E+02 0.134E+03 -.231E+03 0.233E+02 -.316E+02 0.154E+02 -.101E+01 -.450E-03 -.675E-03 0.636E-03
-.168E+03 0.146E+03 -.666E+02 0.179E+03 -.167E+03 0.872E+02 -.113E+02 0.210E+02 -.206E+02 -.134E-02 -.130E-02 0.131E-02
0.117E+03 -.264E+02 -.150E+03 -.116E+03 0.170E+02 0.181E+03 -.911E+00 0.942E+01 -.302E+02 -.740E-03 -.175E-02 0.919E-03
-----------------------------------------------------------------------------------------------
0.337E+02 -.325E+02 0.479E+02 0.568E-13 0.853E-13 0.000E+00 -.337E+02 0.325E+02 -.479E+02 -.620E-02 -.753E-02 0.726E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.87596 9.29848 10.09742 0.015415 -0.023359 -0.000592
7.49487 11.81281 9.03540 0.000427 -0.001504 -0.022230
7.48842 13.00870 9.63128 -0.004681 0.077739 0.016074
4.59063 7.39048 11.54655 -0.001204 -0.002251 -0.015221
8.27610 10.63715 9.54676 0.029198 0.012895 0.006974
4.12132 11.44884 10.30825 -0.035085 0.043937 -0.014356
6.91988 11.65772 8.11471 -0.009577 -0.014830 0.007414
6.92785 13.85922 9.23351 0.004345 -0.071794 0.000588
8.04986 13.18090 10.55426 0.032715 0.007850 -0.024897
4.82466 6.41912 12.00438 0.015594 0.003459 -0.004297
4.23009 8.08156 12.32451 -0.013115 -0.001762 0.001381
3.78888 7.24366 10.80277 0.011200 -0.001695 -0.001867
24.64193 9.99442 9.69505 0.000042 0.000085 -0.000724
8.81837 10.15092 8.71522 0.000160 0.024714 0.024058
9.01955 10.97640 10.28660 0.011949 0.010716 -0.017883
3.04425 11.22661 10.38530 0.026800 0.016559 -0.001000
4.33821 12.36472 10.88055 0.009620 -0.027722 -0.008602
4.36969 11.63411 9.24943 -0.002614 -0.033532 0.021688
5.78901 7.88250 10.94259 -0.023611 0.011381 -0.002156
7.49080 9.63389 10.20441 -0.040223 -0.029417 0.016709
4.86619 10.36876 10.86203 -0.027354 -0.001468 0.018939
-----------------------------------------------------------------------------------
total drift: -0.008831 0.002540 0.007463
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1665408994 eV
energy without entropy= -112.1723388048 energy(sigma->0) = -112.16847353
d Force = 0.7930544E-03[ 0.375E-03, 0.121E-02] d Energy = 0.7481711E-03 0.449E-04
d Force =-0.9612481E-01[-0.930E-01,-0.992E-01] d Ewald =-0.9612573E-01 0.915E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000748 1 .order -0.000793 -0.001211 -0.000375
(g-gl).g = 0.269E-02 g.g = 0.266E-02 gl.gl = 0.401E-02
g(Force) = 0.266E-02 g(Stress)= 0.000E+00 ortho = 0.137E-04
gamma = 0.66928
trial = 0.45310
opt step = 0.65669 (harmonic = 0.65669) maximal distance =0.00596722
next E = -112.166670 (d E = -0.00088)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 175( 1) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) : 0.6843785E-03 (-0.5008749E-02)
number of electron 54.0000011 magnetization 2.0000003
augmentation part 2.4554299 magnetization 0.0430881
free energy = -0.112165849517E+03 energy without entropy= -0.112171647422E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 175( 2) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.4868831E-03 (-0.1070885E-03)
number of electron 54.0000011 magnetization 2.0000003
augmentation part 2.4554396 magnetization 0.0431068
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9946
0.9946
free energy = -0.112166336400E+03 energy without entropy= -0.112172134305E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 175( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1993794E-03 (-0.3741925E-05)
number of electron 54.0000011 magnetization 2.0000003
augmentation part 2.4554751 magnetization 0.0430956
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3580
0.8974 1.8186
free energy = -0.112166535779E+03 energy without entropy= -0.112172333685E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 175( 4) ---------------------------------------
eigenvalue-minimisations : 172
total energy-change (2. order) : 0.1115239E-03 (-0.1617737E-05)
number of electron 54.0000011 magnetization 2.0000003
augmentation part 2.4555210 magnetization 0.0430933
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2713
2.1552 0.9803 0.6784
free energy = -0.112166424255E+03 energy without entropy= -0.112172222161E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 175( 5) ---------------------------------------
eigenvalue-minimisations : 172
total energy-change (2. order) :-0.1689446E-03 (-0.3831237E-06)
number of electron 54.0000011 magnetization 2.0000003
augmentation part 2.4555152 magnetization 0.0430915
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2893
2.3456 1.0978 1.0978 0.6158
free energy = -0.112166593200E+03 energy without entropy= -0.112172391105E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 175( 6) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.2039345E-04 (-0.6717221E-07)
number of electron 54.0000011 magnetization 2.0000003
augmentation part 2.4554942 magnetization 0.0430933
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3147
2.5064 1.3387 1.3387 0.7621 0.6277
free energy = -0.112166613593E+03 energy without entropy= -0.112172411499E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 175( 7) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.6092615E-05 (-0.3005985E-07)
number of electron 54.0000011 magnetization 2.0000003
augmentation part 2.4554942 magnetization 0.0430933
free energy = -0.112166619686E+03 energy without entropy= -0.112172417591E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9747 2 -59.0113 3 -58.8511 4 -59.4805 5 -59.9494
6 -59.6756 7 -42.2294 8 -42.2192 9 -42.1870 10 -41.7703
11 -41.6919 12 -41.7807 13 -16.6735 14 -41.9651 15 -41.9759
16 -41.8905 17 -41.8909 18 -41.9792 19 -80.3464 20 -80.5040
21 -80.5182
E-fermi : -4.2408 XC(G=0): -0.2660 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5729 1.00000
2 -25.0366 1.00000
3 -24.8498 1.00000
4 -19.5736 1.00000
5 -17.1926 1.00000
6 -16.7845 1.00000
7 -16.5119 1.00000
8 -14.2678 1.00000
9 -12.9544 1.00000
10 -12.1164 1.00000
11 -11.8790 1.00000
12 -11.4918 1.00000
13 -11.0205 1.00000
14 -10.9307 1.00000
15 -10.8256 1.00000
16 -10.5059 1.00000
17 -10.3230 1.00000
18 -9.9580 1.00000
19 -9.2345 1.00000
20 -8.2901 1.00000
21 -7.5916 1.00000
22 -7.5345 1.00000
23 -7.4121 1.00000
24 -7.2566 1.00000
25 -6.8465 1.00000
26 -6.6855 1.00000
27 -6.4682 1.00000
28 -4.4092 1.00000
29 -1.4505 -0.00000
30 -0.5352 -0.00000
31 -0.2793 -0.00000
32 -0.1593 -0.00000
33 -0.0552 -0.00000
34 0.0343 -0.00000
35 0.1785 -0.00000
36 0.2150 -0.00000
37 0.2497 -0.00000
38 0.2905 -0.00000
39 0.3298 -0.00000
40 0.3628 -0.00000
41 0.3750 -0.00000
42 0.3966 -0.00000
43 0.4072 -0.00000
44 0.4731 -0.00000
45 0.5024 -0.00000
46 0.5192 -0.00000
47 0.5498 -0.00000
48 0.5787 -0.00000
49 0.6191 -0.00000
50 0.6522 -0.00000
51 0.6727 -0.00000
52 0.6917 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4558 1.00000
2 -24.9149 1.00000
3 -24.7460 1.00000
4 -19.5609 1.00000
5 -17.1564 1.00000
6 -16.7563 1.00000
7 -16.4849 1.00000
8 -14.2265 1.00000
9 -12.8738 1.00000
10 -12.0647 1.00000
11 -11.8420 1.00000
12 -11.4282 1.00000
13 -10.9540 1.00000
14 -10.8841 1.00000
15 -10.7975 1.00000
16 -10.4770 1.00000
17 -10.3020 1.00000
18 -9.9372 1.00000
19 -9.1645 1.00000
20 -8.0074 1.00000
21 -7.5041 1.00000
22 -7.2716 1.00000
23 -7.1800 1.00000
24 -6.8074 1.00000
25 -6.5826 1.00000
26 -6.4040 1.00000
27 -2.7685 -0.00000
28 -1.3698 -0.00000
29 -0.4738 -0.00000
30 -0.2123 -0.00000
31 -0.1133 -0.00000
32 0.0427 -0.00000
33 0.1079 -0.00000
34 0.2117 -0.00000
35 0.2850 -0.00000
36 0.3043 -0.00000
37 0.3735 -0.00000
38 0.3992 -0.00000
39 0.4456 -0.00000
40 0.4832 -0.00000
41 0.4840 -0.00000
42 0.5143 -0.00000
43 0.5229 -0.00000
44 0.5595 -0.00000
45 0.5693 -0.00000
46 0.6292 -0.00000
47 0.6539 -0.00000
48 0.6837 -0.00000
49 0.7164 -0.00000
50 0.7282 -0.00000
51 0.7432 -0.00000
52 0.7847 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.680 27.464 -0.000 -0.003 0.002 -0.001 -0.005 0.003
27.464 38.333 -0.000 -0.004 0.002 -0.001 -0.007 0.005
-0.000 -0.000 4.364 0.000 -0.000 8.141 0.000 -0.001
-0.003 -0.004 0.000 4.368 0.002 0.000 8.149 0.003
0.002 0.002 -0.000 0.002 4.364 -0.001 0.003 8.141
-0.001 -0.001 8.141 0.000 -0.001 15.199 0.000 -0.001
-0.005 -0.007 0.000 8.149 0.003 0.000 15.213 0.005
0.003 0.005 -0.001 0.003 8.141 -0.001 0.005 15.199
pseudopotential strength for first ion, spin component: 2
19.610 27.368 0.002 0.020 0.009 0.003 0.038 0.016
27.368 38.200 0.002 0.028 0.012 0.004 0.053 0.022
0.002 0.002 4.340 -0.001 -0.001 8.096 -0.002 -0.002
0.020 0.028 -0.001 4.329 -0.003 -0.002 8.077 -0.006
0.009 0.012 -0.001 -0.003 4.340 -0.002 -0.006 8.097
0.003 0.004 8.096 -0.002 -0.002 15.115 -0.003 -0.004
0.038 0.053 -0.002 8.077 -0.006 -0.003 15.079 -0.012
0.016 0.022 -0.002 -0.006 8.097 -0.004 -0.012 15.116
total augmentation occupancy for first ion, spin component: 1
10.172 -5.314 0.003 2.930 0.903 0.010 -1.057 -0.323
-5.314 3.100 0.006 -1.966 -0.627 -0.011 0.624 0.196
0.003 0.006 5.194 -0.401 -0.310 -1.676 0.150 0.136
2.930 -1.966 -0.401 3.101 -0.715 0.150 -0.816 0.288
0.903 -0.627 -0.310 -0.715 5.508 0.136 0.289 -1.799
0.010 -0.011 -1.676 0.150 0.136 0.565 -0.055 -0.054
-1.057 0.624 0.150 -0.816 0.289 -0.055 0.253 -0.105
-0.323 0.196 0.136 0.288 -1.799 -0.054 -0.105 0.613
total augmentation occupancy for first ion, spin component: 2
0.597 -0.404 0.011 0.039 0.008 -0.001 0.021 0.007
-0.404 0.375 -0.028 -0.306 -0.090 0.003 0.015 0.005
0.011 -0.028 0.110 0.032 0.009 -0.044 0.000 0.001
0.039 -0.306 0.032 0.624 0.155 0.001 -0.062 -0.006
0.008 -0.090 0.009 0.155 0.159 0.002 -0.004 -0.051
-0.001 0.003 -0.044 0.001 0.002 0.017 -0.001 -0.001
0.021 0.015 0.000 -0.062 -0.004 -0.001 0.009 -0.003
0.007 0.005 0.001 -0.006 -0.051 -0.001 -0.003 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1018.67782 2673.48170 641.83554 248.75961 -664.29161 -501.13659
Hartree 1615.03219 3119.76152 1510.28789 244.39871 -533.44995 -428.36880
E(xc) -214.85210 -214.18968 -215.19993 -0.17454 -0.22488 0.13866
Local -3196.38957 -6349.52602 -2731.64940 -492.79355 1186.01761 927.46297
n-local -88.19671 -89.45992 -94.70948 1.18185 -4.24649 -3.16593
augment 13.89579 14.21033 15.43070 -0.30624 1.29263 0.67659
Kinetic 847.89237 841.71929 869.73103 -0.91102 14.78194 4.27339
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9960743 -3.0586376 -3.3294942 0.1548085 -0.1207388 -0.1197078
in kB -0.4000202 -0.4083733 -0.4445367 0.0206692 -0.0161204 -0.0159828
external PRESSURE = -0.4176434 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.412E+02 0.565E+02 0.137E+03 -.424E+02 -.566E+02 -.137E+03 0.124E+01 0.795E-01 0.588E+00 -.248E-03 -.479E-03 0.701E-03
-.290E+02 -.655E+02 0.135E+03 0.289E+02 0.653E+02 -.136E+03 0.624E-01 0.259E+00 0.262E+00 -.521E-03 -.432E-03 0.547E-03
-.387E+02 -.204E+03 -.214E+02 0.386E+02 0.205E+03 0.219E+02 0.893E-01 -.442E+00 -.368E+00 -.181E-03 -.145E-03 -.896E-04
0.144E+03 0.142E+03 -.938E+02 -.150E+03 -.144E+03 0.971E+02 0.549E+01 0.234E+01 -.326E+01 0.320E-03 -.100E-03 0.236E-03
-.200E+03 -.221E+02 0.620E+02 0.204E+03 0.261E+02 -.645E+02 -.457E+01 -.406E+01 0.248E+01 -.868E-03 -.971E-03 0.107E-02
0.165E+03 -.148E+03 0.379E+02 -.169E+03 0.154E+03 -.403E+02 0.371E+01 -.534E+01 0.239E+01 -.459E-03 -.458E-03 0.364E-03
0.241E+02 -.716E+01 0.786E+02 -.271E+02 0.640E+01 -.834E+02 0.296E+01 0.754E+00 0.474E+01 -.183E-03 -.863E-04 0.861E-04
0.219E+02 -.712E+02 0.226E+02 -.248E+02 0.756E+02 -.247E+02 0.291E+01 -.443E+01 0.207E+01 -.108E-03 0.703E-04 -.139E-04
-.396E+02 -.413E+02 -.531E+02 0.425E+02 0.422E+02 0.578E+02 -.289E+01 -.898E+00 -.479E+01 -.118E-04 -.144E-04 0.114E-03
0.247E+01 0.750E+02 -.384E+02 -.125E+01 -.800E+02 0.408E+02 -.120E+01 0.500E+01 -.237E+01 0.444E-04 0.694E-04 0.190E-04
0.422E+02 -.126E+02 -.657E+02 -.441E+02 0.161E+02 0.696E+02 0.185E+01 -.354E+01 -.397E+01 0.615E-04 -.296E-04 0.175E-04
0.674E+02 0.338E+02 0.324E+02 -.714E+02 -.346E+02 -.361E+02 0.406E+01 0.772E+00 0.370E+01 0.462E-04 0.326E-06 0.719E-04
0.429E+01 0.119E-02 0.274E+00 -.429E+01 -.144E-02 -.274E+00 0.898E-03 0.463E-03 -.557E-04 0.185E-04 -.996E-06 0.509E-05
-.621E+02 0.289E+02 0.616E+02 0.649E+02 -.313E+02 -.658E+02 -.278E+01 0.248E+01 0.416E+01 -.113E-03 -.203E-03 0.150E-03
-.786E+02 -.205E+02 -.418E+02 0.824E+02 0.223E+02 0.455E+02 -.384E+01 -.169E+01 -.379E+01 -.135E-03 -.190E-03 0.187E-03
0.864E+02 -.649E+01 -.381E+00 -.919E+02 0.539E+01 0.778E+00 0.548E+01 0.111E+01 -.398E+00 -.552E-04 -.721E-04 0.565E-04
0.146E+02 -.735E+02 -.345E+02 -.135E+02 0.781E+02 0.375E+02 -.112E+01 -.468E+01 -.292E+01 -.134E-03 -.113E-03 0.631E-04
0.198E+02 -.310E+02 0.687E+02 -.186E+02 0.320E+02 -.741E+02 -.122E+01 -.991E+00 0.535E+01 -.143E-03 -.874E-04 0.802E-04
-.102E+03 0.216E+03 -.221E+02 0.134E+03 -.231E+03 0.231E+02 -.316E+02 0.154E+02 -.972E+00 -.149E-03 -.435E-03 0.155E-03
-.168E+03 0.146E+03 -.666E+02 0.179E+03 -.167E+03 0.873E+02 -.113E+02 0.210E+02 -.206E+02 -.736E-03 -.643E-03 0.820E-03
0.117E+03 -.263E+02 -.150E+03 -.116E+03 0.169E+02 0.181E+03 -.891E+00 0.942E+01 -.302E+02 -.820E-03 -.107E-02 0.636E-03
-----------------------------------------------------------------------------------------------
0.336E+02 -.326E+02 0.479E+02 0.142E-12 -.711E-13 0.853E-13 -.336E+02 0.326E+02 -.479E+02 -.438E-02 -.539E-02 0.528E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.87518 9.29871 10.09684 0.026935 -0.017630 -0.002193
7.49545 11.81298 9.03610 -0.015523 -0.025400 -0.047270
7.48972 13.00905 9.63011 0.008849 0.112293 0.055266
4.59096 7.38993 11.54647 -0.014172 -0.006466 -0.020229
8.27544 10.63712 9.54781 0.057427 0.027930 -0.004177
4.12058 11.44901 10.30822 -0.024783 0.035366 -0.011116
6.91897 11.65706 8.11627 -0.005529 -0.014407 0.009238
6.92941 13.85947 9.23206 0.002051 -0.070022 -0.002475
8.05171 13.18256 10.55331 0.023810 0.003229 -0.043020
4.82576 6.41836 12.00470 0.013276 0.019046 -0.011551
4.23014 8.08143 12.32462 -0.005936 -0.011313 -0.009927
3.78822 7.24228 10.80272 0.029431 0.001397 0.014512
24.64191 9.99446 9.69508 0.000055 0.000010 -0.000715
8.81831 10.15132 8.71644 0.002935 0.024676 0.020324
9.01893 10.97626 10.28769 0.013479 0.011961 -0.015752
3.04384 11.22719 10.38620 0.016941 0.016249 -0.001270
4.33874 12.36458 10.87995 0.009539 -0.019798 -0.003526
4.36870 11.63362 9.24952 -0.003048 -0.031799 0.013155
5.78886 7.88238 10.94119 -0.033231 0.004335 0.006852
7.49043 9.63470 10.20388 -0.075762 -0.057094 0.034038
4.86526 10.36852 10.86179 -0.026747 -0.002562 0.019834
-----------------------------------------------------------------------------------
total drift: -0.009235 0.004159 0.007205
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1666196861 eV
energy without entropy= -112.1724175914 energy(sigma->0) = -112.16855232
d Force = 0.8355787E-04[-0.155E-05, 0.169E-03] d Energy = 0.7878663E-04 0.477E-05
d Force =-0.4118829E-01[-0.406E-01,-0.418E-01] d Ewald =-0.4118838E-01 0.955E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 176( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.1442037E-02 (-0.2823287E-01)
number of electron 54.0000007 magnetization 2.0000003
augmentation part 2.4559685 magnetization 0.0430389
free energy = -0.112165171556E+03 energy without entropy= -0.112170969461E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 176( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1310719E-02 (-0.5799366E-03)
number of electron 54.0000007 magnetization 2.0000003
augmentation part 2.4554565 magnetization 0.0430786
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9607
0.9607
free energy = -0.112166482275E+03 energy without entropy= -0.112172280181E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 176( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4799769E-03 (-0.1656299E-04)
number of electron 54.0000007 magnetization 2.0000004
augmentation part 2.4556461 magnetization 0.0430481
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3426
0.8844 1.8009
free energy = -0.112166962252E+03 energy without entropy= -0.112172760158E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 176( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.2686660E-03 (-0.1032236E-04)
number of electron 54.0000007 magnetization 2.0000004
augmentation part 2.4557467 magnetization 0.0430368
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2651
2.2060 0.9385 0.6507
free energy = -0.112166693586E+03 energy without entropy= -0.112172491492E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 176( 5) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.4456582E-03 (-0.1781193E-05)
number of electron 54.0000007 magnetization 2.0000004
augmentation part 2.4557122 magnetization 0.0430332
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2625
2.2995 1.0669 1.0669 0.6168
free energy = -0.112167139245E+03 energy without entropy= -0.112172937150E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 176( 6) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.8675261E-05 (-0.6954060E-06)
number of electron 54.0000007 magnetization 2.0000004
augmentation part 2.4557122 magnetization 0.0430332
free energy = -0.112167130569E+03 energy without entropy= -0.112172928475E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9718 2 -59.0126 3 -58.8489 4 -59.4843 5 -59.9489
6 -59.6692 7 -42.2373 8 -42.2421 9 -42.1931 10 -41.7640
11 -41.6830 12 -41.7768 13 -17.3752 14 -41.9748 15 -41.9869
16 -41.9049 17 -41.9033 18 -41.9907 19 -80.3471 20 -80.5076
21 -80.5056
E-fermi : -4.2391 XC(G=0): -0.2648 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5688 1.00000
2 -25.0303 1.00000
3 -24.8460 1.00000
4 -19.5687 1.00000
5 -17.1949 1.00000
6 -16.7891 1.00000
7 -16.5123 1.00000
8 -14.2750 1.00000
9 -12.9531 1.00000
10 -12.1161 1.00000
11 -11.8793 1.00000
12 -11.4913 1.00000
13 -11.0205 1.00000
14 -10.9303 1.00000
15 -10.8287 1.00000
16 -10.5035 1.00000
17 -10.3211 1.00000
18 -9.9611 1.00000
19 -9.2402 1.00000
20 -8.2956 1.00000
21 -7.5915 1.00000
22 -7.5345 1.00000
23 -7.4133 1.00000
24 -7.2571 1.00000
25 -6.8396 1.00000
26 -6.6817 1.00000
27 -6.4685 1.00000
28 -4.4074 1.00000
29 -1.4583 -0.00000
30 -0.5341 -0.00000
31 -0.2810 -0.00000
32 -0.1654 -0.00000
33 -0.0548 -0.00000
34 0.0368 -0.00000
35 0.1790 -0.00000
36 0.2140 -0.00000
37 0.2503 -0.00000
38 0.2904 -0.00000
39 0.3354 -0.00000
40 0.3647 -0.00000
41 0.3738 -0.00000
42 0.3996 -0.00000
43 0.4104 -0.00000
44 0.4719 -0.00000
45 0.5013 -0.00000
46 0.5230 -0.00000
47 0.5564 -0.00000
48 0.5852 -0.00000
49 0.6285 -0.00000
50 0.6557 -0.00000
51 0.6778 -0.00000
52 0.6903 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4517 1.00000
2 -24.9088 1.00000
3 -24.7420 1.00000
4 -19.5560 1.00000
5 -17.1588 1.00000
6 -16.7610 1.00000
7 -16.4852 1.00000
8 -14.2339 1.00000
9 -12.8728 1.00000
10 -12.0643 1.00000
11 -11.8419 1.00000
12 -11.4276 1.00000
13 -10.9558 1.00000
14 -10.8826 1.00000
15 -10.8007 1.00000
16 -10.4746 1.00000
17 -10.3002 1.00000
18 -9.9408 1.00000
19 -9.1709 1.00000
20 -8.0124 1.00000
21 -7.5028 1.00000
22 -7.2729 1.00000
23 -7.1803 1.00000
24 -6.7998 1.00000
25 -6.5798 1.00000
26 -6.4046 1.00000
27 -2.7665 -0.00000
28 -1.3779 -0.00000
29 -0.4762 -0.00000
30 -0.2146 -0.00000
31 -0.1164 -0.00000
32 0.0414 -0.00000
33 0.1078 -0.00000
34 0.2093 -0.00000
35 0.2837 -0.00000
36 0.3044 -0.00000
37 0.3720 -0.00000
38 0.3946 -0.00000
39 0.4441 -0.00000
40 0.4804 -0.00000
41 0.4890 -0.00000
42 0.5112 -0.00000
43 0.5221 -0.00000
44 0.5608 -0.00000
45 0.5770 -0.00000
46 0.6279 -0.00000
47 0.6510 -0.00000
48 0.6803 -0.00000
49 0.7184 -0.00000
50 0.7342 -0.00000
51 0.7475 -0.00000
52 0.7857 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.680 27.464 -0.000 -0.003 0.002 -0.001 -0.005 0.003
27.464 38.332 -0.001 -0.004 0.002 -0.001 -0.007 0.005
-0.000 -0.001 4.364 0.000 -0.000 8.141 0.000 -0.001
-0.003 -0.004 0.000 4.368 0.002 0.000 8.149 0.003
0.002 0.002 -0.000 0.002 4.364 -0.001 0.003 8.141
-0.001 -0.001 8.141 0.000 -0.001 15.199 0.000 -0.001
-0.005 -0.007 0.000 8.149 0.003 0.000 15.213 0.005
0.003 0.005 -0.001 0.003 8.141 -0.001 0.005 15.199
pseudopotential strength for first ion, spin component: 2
19.610 27.368 0.001 0.020 0.009 0.003 0.038 0.016
27.368 38.199 0.002 0.028 0.012 0.004 0.052 0.023
0.001 0.002 4.340 -0.001 -0.001 8.096 -0.002 -0.002
0.020 0.028 -0.001 4.329 -0.003 -0.002 8.077 -0.006
0.009 0.012 -0.001 -0.003 4.340 -0.002 -0.006 8.097
0.003 0.004 8.096 -0.002 -0.002 15.115 -0.003 -0.004
0.038 0.052 -0.002 8.077 -0.006 -0.003 15.079 -0.012
0.016 0.023 -0.002 -0.006 8.097 -0.004 -0.012 15.116
total augmentation occupancy for first ion, spin component: 1
10.181 -5.320 -0.011 2.929 0.923 0.015 -1.057 -0.331
-5.320 3.103 0.014 -1.965 -0.639 -0.014 0.624 0.201
-0.011 0.014 5.195 -0.405 -0.300 -1.677 0.152 0.132
2.929 -1.965 -0.405 3.101 -0.711 0.152 -0.816 0.286
0.923 -0.639 -0.300 -0.711 5.519 0.132 0.287 -1.803
0.015 -0.014 -1.677 0.152 0.132 0.565 -0.056 -0.052
-1.057 0.624 0.152 -0.816 0.287 -0.056 0.252 -0.104
-0.331 0.201 0.132 0.286 -1.803 -0.052 -0.104 0.615
total augmentation occupancy for first ion, spin component: 2
0.597 -0.404 0.011 0.039 0.009 -0.001 0.022 0.007
-0.404 0.375 -0.027 -0.306 -0.090 0.003 0.015 0.005
0.011 -0.027 0.110 0.031 0.009 -0.044 0.000 0.001
0.039 -0.306 0.031 0.624 0.155 0.001 -0.062 -0.006
0.009 -0.090 0.009 0.155 0.159 0.002 -0.004 -0.051
-0.001 0.003 -0.044 0.001 0.002 0.017 -0.001 -0.001
0.022 0.015 0.000 -0.062 -0.004 -0.001 0.009 -0.003
0.007 0.005 0.001 -0.006 -0.051 -0.001 -0.003 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1018.95888 2673.99634 640.35980 250.40982 -664.29128 -500.27664
Hartree 1614.88923 3120.34844 1509.19830 245.23687 -533.17584 -427.93334
E(xc) -214.86104 -214.19940 -215.21267 -0.17125 -0.22500 0.13942
Local -3196.39926 -6350.71277 -2729.09751 -495.16642 1185.67811 926.21662
n-local -88.22124 -89.48336 -94.73663 1.20182 -4.25579 -3.16559
augment 13.89808 14.21161 15.43208 -0.31002 1.29233 0.67737
Kinetic 847.88812 841.78444 869.83162 -1.04494 14.77649 4.27013
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9030962 -3.1105611 -3.2808648 0.1558856 -0.2009888 -0.0720291
in kB -0.3876062 -0.4153059 -0.4380439 0.0208130 -0.0268350 -0.0096169
external PRESSURE = -0.4136520 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.415E+02 0.562E+02 0.137E+03 -.427E+02 -.563E+02 -.137E+03 0.118E+01 0.104E+00 0.584E+00 0.189E-03 0.363E-03 0.721E-03
-.290E+02 -.658E+02 0.135E+03 0.289E+02 0.656E+02 -.135E+03 0.597E-01 0.288E+00 0.290E+00 0.142E-02 -.463E-03 -.616E-04
-.390E+02 -.204E+03 -.212E+02 0.389E+02 0.204E+03 0.216E+02 0.109E+00 -.519E+00 -.391E+00 0.264E-02 0.265E-02 -.119E-02
0.144E+03 0.142E+03 -.940E+02 -.149E+03 -.144E+03 0.973E+02 0.548E+01 0.234E+01 -.326E+01 0.976E-03 -.977E-03 -.191E-04
-.200E+03 -.220E+02 0.613E+02 0.204E+03 0.261E+02 -.638E+02 -.459E+01 -.406E+01 0.246E+01 0.185E-02 0.900E-03 0.310E-03
0.165E+03 -.148E+03 0.378E+02 -.169E+03 0.154E+03 -.402E+02 0.372E+01 -.535E+01 0.238E+01 0.773E-03 -.116E-02 0.886E-03
0.243E+02 -.710E+01 0.786E+02 -.273E+02 0.632E+01 -.833E+02 0.299E+01 0.765E+00 0.474E+01 0.112E-03 0.362E-04 -.894E-04
0.220E+02 -.712E+02 0.229E+02 -.250E+02 0.757E+02 -.250E+02 0.293E+01 -.445E+01 0.210E+01 0.505E-03 0.811E-04 -.532E-04
-.397E+02 -.413E+02 -.530E+02 0.427E+02 0.423E+02 0.577E+02 -.291E+01 -.901E+00 -.479E+01 0.371E-03 0.133E-03 -.282E-03
0.232E+01 0.749E+02 -.385E+02 -.111E+01 -.798E+02 0.408E+02 -.121E+01 0.499E+01 -.237E+01 0.217E-03 -.349E-03 0.167E-03
0.422E+02 -.126E+02 -.656E+02 -.440E+02 0.161E+02 0.696E+02 0.184E+01 -.353E+01 -.396E+01 0.586E-04 0.887E-04 0.360E-03
0.674E+02 0.339E+02 0.323E+02 -.714E+02 -.347E+02 -.359E+02 0.405E+01 0.778E+00 0.369E+01 -.109E-03 -.162E-03 -.229E-03
0.429E+01 0.117E-02 0.274E+00 -.430E+01 -.143E-02 -.274E+00 0.896E-03 0.458E-03 -.648E-04 -.776E-05 0.389E-05 0.299E-05
-.622E+02 0.289E+02 0.616E+02 0.650E+02 -.313E+02 -.658E+02 -.279E+01 0.248E+01 0.418E+01 0.171E-03 0.758E-04 0.228E-03
-.786E+02 -.205E+02 -.419E+02 0.824E+02 0.222E+02 0.457E+02 -.384E+01 -.169E+01 -.380E+01 0.151E-03 -.266E-04 -.899E-04
0.865E+02 -.653E+01 -.521E+00 -.920E+02 0.542E+01 0.933E+00 0.550E+01 0.112E+01 -.413E+00 -.151E-04 -.317E-04 0.401E-05
0.144E+02 -.735E+02 -.346E+02 -.133E+02 0.783E+02 0.375E+02 -.114E+01 -.470E+01 -.293E+01 -.403E-05 -.871E-05 0.567E-04
0.198E+02 -.309E+02 0.688E+02 -.186E+02 0.319E+02 -.742E+02 -.122E+01 -.978E+00 0.537E+01 0.945E-04 0.113E-03 -.668E-04
-.102E+03 0.216E+03 -.216E+02 0.134E+03 -.231E+03 0.225E+02 -.316E+02 0.154E+02 -.894E+00 0.110E-02 -.168E-03 -.336E-02
-.167E+03 0.146E+03 -.665E+02 0.179E+03 -.167E+03 0.870E+02 -.112E+02 0.210E+02 -.205E+02 -.179E-02 0.833E-04 -.149E-04
0.117E+03 -.262E+02 -.150E+03 -.117E+03 0.168E+02 0.180E+03 -.826E+00 0.944E+01 -.302E+02 -.166E-02 -.980E-03 0.849E-03
-----------------------------------------------------------------------------------------------
0.335E+02 -.325E+02 0.477E+02 0.853E-13 0.107E-12 0.284E-13 -.335E+02 0.326E+02 -.477E+02 0.705E-02 0.203E-03 -.187E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.87407 9.29882 10.09551 -0.015190 0.007536 0.004755
7.49637 11.81278 9.03660 -0.012754 0.096745 0.037561
7.49278 13.01234 9.62877 0.040891 -0.082330 0.010246
4.59137 7.38857 11.54583 -0.024577 -0.004462 -0.000782
8.27527 10.63768 9.55004 0.023845 0.025316 -0.016041
4.11841 11.45018 10.30791 0.026935 -0.027037 0.011545
6.91685 11.65530 8.11992 -0.014180 -0.016666 -0.014488
6.93288 13.85846 9.22881 -0.040920 0.008412 -0.028180
8.05631 13.18626 10.55024 0.031564 0.011472 -0.030512
4.82847 6.41709 12.00515 0.006678 0.042910 -0.024145
4.23010 8.08088 12.32465 0.006978 -0.032738 -0.035202
3.78744 7.23927 10.80295 0.041692 0.002274 0.025916
24.64185 9.99457 9.69512 0.000116 -0.000102 -0.000914
8.81824 10.15275 8.71960 0.020779 0.005173 -0.001458
9.01786 10.97622 10.28972 0.026415 0.017743 0.008901
3.04334 11.22884 10.38815 -0.028911 0.014984 -0.001291
4.34012 12.36383 10.87856 0.011346 0.019739 0.015208
4.36644 11.63183 9.25000 -0.001798 -0.019519 -0.023548
5.78780 7.88221 10.93825 -0.041616 -0.013362 0.019826
7.48794 9.63519 10.20350 -0.038503 -0.047667 0.038990
4.86261 10.36792 10.86171 -0.018789 -0.008421 0.003610
-----------------------------------------------------------------------------------
total drift: -0.010478 0.006316 0.010763
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1671305693 eV
energy without entropy= -112.1729284747 energy(sigma->0) = -112.16906320
d Force = 0.5968117E-03[ 0.175E-04, 0.118E-02] d Energy = 0.5108833E-03 0.859E-04
d Force = 0.6800087E+00[ 0.684E+00, 0.676E+00] d Ewald = 0.6800080E+00 0.681E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000511 1 .order -0.000597 -0.001176 -0.000018
(g-gl).g = 0.257E-02 g.g = 0.254E-02 gl.gl = 0.266E-02
g(Force) = 0.254E-02 g(Stress)= 0.000E+00 ortho =-0.760E-05
gamma = 0.96375
trial = 0.46475
opt step = 0.47772 (harmonic = 0.47179) maximal distance =0.00473231
next E = -112.167131 (d E = -0.00051)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 177( 1) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.5607731E-05 (-0.2226159E-04)
number of electron 54.0000006 magnetization 2.0000004
augmentation part 2.4556848 magnetization 0.0430352
free energy = -0.112167144852E+03 energy without entropy= -0.112172942758E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 177( 2) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1688085E-04 (-0.4830513E-06)
number of electron 54.0000006 magnetization 2.0000004
augmentation part 2.4556801 magnetization 0.0430361
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1276
1.1276
free energy = -0.112167161733E+03 energy without entropy= -0.112172959639E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 177( 3) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.6939178E-05 (-0.5075895E-07)
number of electron 54.0000006 magnetization 2.0000004
augmentation part 2.4556801 magnetization 0.0430361
free energy = -0.112167168672E+03 energy without entropy= -0.112172966578E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9717 2 -59.0126 3 -58.8490 4 -59.4840 5 -59.9490
6 -59.6687 7 -42.2374 8 -42.2431 9 -42.1934 10 -41.7637
11 -41.6823 12 -41.7765 13 -17.6079 14 -41.9749 15 -41.9875
16 -41.9052 17 -41.9033 18 -41.9907 19 -80.3471 20 -80.5069
21 -80.5067
E-fermi : -4.2390 XC(G=0): -0.2657 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5687 1.00000
2 -25.0302 1.00000
3 -24.8460 1.00000
4 -19.5685 1.00000
5 -17.1949 1.00000
6 -16.7892 1.00000
7 -16.5121 1.00000
8 -14.2752 1.00000
9 -12.9531 1.00000
10 -12.1161 1.00000
11 -11.8793 1.00000
12 -11.4912 1.00000
13 -11.0204 1.00000
14 -10.9303 1.00000
15 -10.8287 1.00000
16 -10.5033 1.00000
17 -10.3209 1.00000
18 -9.9612 1.00000
19 -9.2403 1.00000
20 -8.2958 1.00000
21 -7.5914 1.00000
22 -7.5345 1.00000
23 -7.4135 1.00000
24 -7.2570 1.00000
25 -6.8394 1.00000
26 -6.6816 1.00000
27 -6.4685 1.00000
28 -4.4073 1.00000
29 -1.4585 -0.00000
30 -0.5351 -0.00000
31 -0.2815 -0.00000
32 -0.1656 -0.00000
33 -0.0563 -0.00000
34 0.0364 -0.00000
35 0.1781 -0.00000
36 0.2119 -0.00000
37 0.2485 -0.00000
38 0.2888 -0.00000
39 0.3342 -0.00000
40 0.3653 -0.00000
41 0.3730 -0.00000
42 0.3994 -0.00000
43 0.4105 -0.00000
44 0.4703 -0.00000
45 0.5003 -0.00000
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spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4517 1.00000
2 -24.9086 1.00000
3 -24.7419 1.00000
4 -19.5558 1.00000
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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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.680 27.464 -0.000 -0.003 0.002 -0.001 -0.005 0.003
27.464 38.332 -0.001 -0.004 0.002 -0.001 -0.007 0.005
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-0.001 -0.001 8.141 0.000 -0.001 15.199 0.000 -0.001
-0.005 -0.007 0.000 8.149 0.003 0.000 15.213 0.005
0.003 0.005 -0.001 0.003 8.141 -0.001 0.005 15.198
pseudopotential strength for first ion, spin component: 2
19.610 27.368 0.001 0.020 0.009 0.003 0.038 0.016
27.368 38.199 0.002 0.028 0.012 0.004 0.052 0.023
0.001 0.002 4.340 -0.001 -0.001 8.096 -0.002 -0.002
0.020 0.028 -0.001 4.329 -0.003 -0.002 8.077 -0.006
0.009 0.012 -0.001 -0.003 4.340 -0.002 -0.006 8.097
0.003 0.004 8.096 -0.002 -0.002 15.115 -0.003 -0.004
0.038 0.052 -0.002 8.077 -0.006 -0.003 15.079 -0.012
0.016 0.023 -0.002 -0.006 8.097 -0.004 -0.012 15.116
total augmentation occupancy for first ion, spin component: 1
10.181 -5.320 -0.011 2.929 0.923 0.016 -1.056 -0.331
-5.320 3.103 0.015 -1.965 -0.640 -0.014 0.624 0.201
-0.011 0.015 5.195 -0.405 -0.300 -1.677 0.152 0.132
2.929 -1.965 -0.405 3.101 -0.711 0.152 -0.816 0.286
0.923 -0.640 -0.300 -0.711 5.519 0.132 0.287 -1.804
0.016 -0.014 -1.677 0.152 0.132 0.565 -0.056 -0.052
-1.056 0.624 0.152 -0.816 0.287 -0.056 0.252 -0.104
-0.331 0.201 0.132 0.286 -1.804 -0.052 -0.104 0.615
total augmentation occupancy for first ion, spin component: 2
0.597 -0.404 0.011 0.039 0.009 -0.001 0.022 0.007
-0.404 0.375 -0.027 -0.306 -0.090 0.003 0.015 0.005
0.011 -0.027 0.110 0.031 0.009 -0.044 0.000 0.001
0.039 -0.306 0.031 0.624 0.155 0.001 -0.062 -0.006
0.009 -0.090 0.009 0.155 0.159 0.002 -0.004 -0.051
-0.001 0.003 -0.044 0.001 0.002 0.017 -0.001 -0.001
0.022 0.015 0.000 -0.062 -0.004 -0.001 0.009 -0.003
0.007 0.005 0.001 -0.006 -0.051 -0.001 -0.003 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1018.96675 2674.01047 640.31872 250.45582 -664.29126 -500.25264
Hartree 1614.88553 3120.36738 1509.16733 245.25906 -533.16831 -427.92095
E(xc) -214.86113 -214.19948 -215.21284 -0.17119 -0.22500 0.13944
Local -3196.39885 -6350.74764 -2729.02442 -495.23063 1185.66871 926.18167
n-local -88.22271 -89.48444 -94.73818 1.20227 -4.25637 -3.16542
augment 13.89835 14.21173 15.43227 -0.31002 1.29237 0.67739
Kinetic 847.88948 841.78700 869.83654 -1.04753 14.77751 4.26866
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8984248 -3.1108348 -3.2764242 0.1577734 -0.2023489 -0.0718311
in kB -0.3869825 -0.4153424 -0.4374510 0.0210651 -0.0270166 -0.0095905
external PRESSURE = -0.4132587 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.415E+02 0.562E+02 0.137E+03 -.427E+02 -.563E+02 -.137E+03 0.118E+01 0.105E+00 0.584E+00 0.102E-02 -.252E-03 0.724E-04
-.290E+02 -.658E+02 0.135E+03 0.289E+02 0.657E+02 -.135E+03 0.600E-01 0.289E+00 0.291E+00 0.263E-03 0.236E-03 0.244E-03
-.390E+02 -.204E+03 -.212E+02 0.389E+02 0.204E+03 0.216E+02 0.109E+00 -.521E+00 -.391E+00 0.644E-04 -.420E-03 0.205E-03
0.144E+03 0.142E+03 -.940E+02 -.149E+03 -.144E+03 0.973E+02 0.548E+01 0.234E+01 -.326E+01 0.542E-03 -.195E-03 0.340E-03
-.200E+03 -.220E+02 0.613E+02 0.204E+03 0.261E+02 -.638E+02 -.459E+01 -.406E+01 0.246E+01 0.613E-03 -.437E-03 0.301E-03
0.165E+03 -.148E+03 0.378E+02 -.169E+03 0.154E+03 -.402E+02 0.372E+01 -.536E+01 0.238E+01 0.161E-03 0.442E-03 -.370E-03
0.243E+02 -.710E+01 0.786E+02 -.273E+02 0.632E+01 -.833E+02 0.299E+01 0.765E+00 0.474E+01 0.920E-04 0.630E-04 -.208E-04
0.220E+02 -.712E+02 0.229E+02 -.250E+02 0.757E+02 -.250E+02 0.294E+01 -.445E+01 0.211E+01 -.289E-04 -.532E-05 0.435E-04
-.397E+02 -.413E+02 -.530E+02 0.427E+02 0.423E+02 0.577E+02 -.291E+01 -.901E+00 -.479E+01 0.111E-04 -.131E-03 0.519E-04
0.232E+01 0.749E+02 -.385E+02 -.110E+01 -.798E+02 0.408E+02 -.121E+01 0.499E+01 -.237E+01 0.948E-04 -.399E-05 0.634E-04
0.422E+02 -.126E+02 -.656E+02 -.440E+02 0.161E+02 0.696E+02 0.184E+01 -.353E+01 -.396E+01 0.130E-03 -.132E-03 0.513E-04
0.674E+02 0.339E+02 0.323E+02 -.714E+02 -.347E+02 -.359E+02 0.405E+01 0.779E+00 0.369E+01 0.867E-04 -.134E-04 0.549E-04
0.429E+01 0.117E-02 0.274E+00 -.430E+01 -.143E-02 -.274E+00 0.893E-03 0.460E-03 -.633E-04 -.422E-05 0.235E-05 0.161E-05
-.622E+02 0.289E+02 0.616E+02 0.650E+02 -.313E+02 -.658E+02 -.279E+01 0.248E+01 0.418E+01 0.113E-03 -.938E-04 0.514E-04
-.786E+02 -.205E+02 -.419E+02 0.824E+02 0.222E+02 0.457E+02 -.384E+01 -.169E+01 -.380E+01 0.169E-03 -.793E-04 0.457E-04
0.865E+02 -.653E+01 -.525E+00 -.920E+02 0.543E+01 0.937E+00 0.550E+01 0.112E+01 -.413E+00 -.205E-03 0.210E-04 -.783E-04
0.144E+02 -.735E+02 -.346E+02 -.133E+02 0.783E+02 0.375E+02 -.114E+01 -.470E+01 -.293E+01 0.446E-04 0.224E-03 0.441E-04
0.198E+02 -.309E+02 0.688E+02 -.186E+02 0.319E+02 -.742E+02 -.122E+01 -.978E+00 0.537E+01 0.124E-03 0.151E-03 -.221E-03
-.102E+03 0.216E+03 -.216E+02 0.134E+03 -.231E+03 0.225E+02 -.316E+02 0.154E+02 -.894E+00 0.146E-02 -.659E-03 0.151E-02
-.167E+03 0.146E+03 -.665E+02 0.179E+03 -.167E+03 0.870E+02 -.112E+02 0.210E+02 -.205E+02 0.234E-02 -.493E-03 0.614E-03
0.117E+03 -.262E+02 -.150E+03 -.117E+03 0.168E+02 0.180E+03 -.825E+00 0.944E+01 -.302E+02 0.188E-02 -.298E-03 -.151E-04
-----------------------------------------------------------------------------------------------
0.335E+02 -.325E+02 0.477E+02 -.568E-13 0.639E-13 -.284E-13 -.335E+02 0.326E+02 -.477E+02 0.897E-02 -.207E-02 0.299E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.87403 9.29882 10.09548 -0.016622 0.008316 0.005074
7.49640 11.81277 9.03661 -0.012502 0.099697 0.039711
7.49286 13.01243 9.62873 0.041901 -0.087286 0.009014
4.59138 7.38853 11.54582 -0.025114 -0.004501 -0.000092
8.27527 10.63770 9.55010 0.022900 0.025070 -0.016460
4.11834 11.45022 10.30790 0.028619 -0.028881 0.012192
6.91679 11.65525 8.12002 -0.014543 -0.016836 -0.015267
6.93298 13.85843 9.22871 -0.042002 0.010584 -0.028850
8.05644 13.18637 10.55016 0.031826 0.011767 -0.030230
4.82855 6.41705 12.00516 0.006514 0.043335 -0.024371
4.23010 8.08086 12.32465 0.007136 -0.033101 -0.035552
3.78742 7.23918 10.80295 0.041767 0.002265 0.025972
24.64185 9.99457 9.69512 0.000095 -0.000100 -0.000873
8.81824 10.15279 8.71969 0.021142 0.004761 -0.001870
9.01783 10.97622 10.28977 0.026496 0.017798 0.009340
3.04332 11.22888 10.38821 -0.029981 0.014908 -0.001241
4.34016 12.36381 10.87852 0.011406 0.020730 0.015726
4.36638 11.63178 9.25001 -0.001779 -0.019229 -0.024378
5.78777 7.88220 10.93817 -0.041523 -0.013785 0.020118
7.48787 9.63521 10.20349 -0.037292 -0.047300 0.039213
4.86254 10.36791 10.86171 -0.018444 -0.008212 0.002827
-----------------------------------------------------------------------------------
total drift: -0.010134 0.006320 0.009928
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1671686723 eV
energy without entropy= -112.1729665777 energy(sigma->0) = -112.16910131
d Force = 0.7232067E-07[-0.344E-06, 0.489E-06] d Energy = 0.3810302E-04-0.380E-04
d Force = 0.1907711E-01[ 0.191E-01, 0.191E-01] d Ewald = 0.1907711E-01-0.318E-10
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 178( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.1166730E-02 (-0.2972500E-01)
number of electron 54.0000000 magnetization 2.0000004
augmentation part 2.4562166 magnetization 0.0429891
free energy = -0.112165995003E+03 energy without entropy= -0.112171792908E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 178( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1237337E-02 (-0.6506795E-03)
number of electron 54.0000000 magnetization 2.0000004
augmentation part 2.4556697 magnetization 0.0430281
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9495
0.9495
free energy = -0.112167232340E+03 energy without entropy= -0.112173030245E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 178( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4213684E-03 (-0.1633742E-04)
number of electron 54.0000000 magnetization 2.0000004
augmentation part 2.4558684 magnetization 0.0429861
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2981
0.9144 1.6819
free energy = -0.112167653708E+03 energy without entropy= -0.112173451613E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 178( 4) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) : 0.2458992E-03 (-0.8582813E-05)
number of electron 54.0000000 magnetization 2.0000004
augmentation part 2.4559587 magnetization 0.0429779
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2818
2.2064 0.9851 0.6541
free energy = -0.112167407809E+03 energy without entropy= -0.112173205714E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 178( 5) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3914741E-03 (-0.1840285E-05)
number of electron 54.0000000 magnetization 2.0000004
augmentation part 2.4559049 magnetization 0.0429763
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2289
2.3232 0.9859 0.9859 0.6207
free energy = -0.112167799283E+03 energy without entropy= -0.112173597188E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 178( 6) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.9588547E-05 (-0.2554397E-06)
number of electron 54.0000000 magnetization 2.0000004
augmentation part 2.4559049 magnetization 0.0429763
free energy = -0.112167808872E+03 energy without entropy= -0.112173606777E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9665 2 -59.0142 3 -58.8477 4 -59.4787 5 -59.9520
6 -59.6640 7 -42.2353 8 -42.2383 9 -42.2077 10 -41.7618
11 -41.6804 12 -41.7817 13 -16.8183 14 -41.9896 15 -41.9976
16 -41.9065 17 -41.9056 18 -41.9942 19 -80.3417 20 -80.5065
21 -80.4990
E-fermi : -4.2370 XC(G=0): -0.2661 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5613 1.00000
2 -25.0188 1.00000
3 -24.8410 1.00000
4 -19.5794 1.00000
5 -17.1968 1.00000
6 -16.7902 1.00000
7 -16.5141 1.00000
8 -14.2716 1.00000
9 -12.9524 1.00000
10 -12.1145 1.00000
11 -11.8774 1.00000
12 -11.4898 1.00000
13 -11.0209 1.00000
14 -10.9298 1.00000
15 -10.8285 1.00000
16 -10.5036 1.00000
17 -10.3188 1.00000
18 -9.9618 1.00000
19 -9.2440 1.00000
20 -8.2967 1.00000
21 -7.5903 1.00000
22 -7.5343 1.00000
23 -7.4156 1.00000
24 -7.2548 1.00000
25 -6.8451 1.00000
26 -6.6789 1.00000
27 -6.4689 1.00000
28 -4.4053 1.00000
29 -1.4513 -0.00000
30 -0.5311 -0.00000
31 -0.2809 -0.00000
32 -0.1696 -0.00000
33 -0.0572 -0.00000
34 0.0374 -0.00000
35 0.1753 -0.00000
36 0.2110 -0.00000
37 0.2483 -0.00000
38 0.2880 -0.00000
39 0.3357 -0.00000
40 0.3658 -0.00000
41 0.3737 -0.00000
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48 0.5899 -0.00000
49 0.6248 -0.00000
50 0.6541 -0.00000
51 0.6702 -0.00000
52 0.6819 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4444 1.00000
2 -24.8972 1.00000
3 -24.7370 1.00000
4 -19.5668 1.00000
5 -17.1609 1.00000
6 -16.7621 1.00000
7 -16.4870 1.00000
8 -14.2309 1.00000
9 -12.8720 1.00000
10 -12.0628 1.00000
11 -11.8397 1.00000
12 -11.4262 1.00000
13 -10.9578 1.00000
14 -10.8812 1.00000
15 -10.8008 1.00000
16 -10.4748 1.00000
17 -10.2979 1.00000
18 -9.9416 1.00000
19 -9.1739 1.00000
20 -8.0138 1.00000
21 -7.5006 1.00000
22 -7.2765 1.00000
23 -7.1780 1.00000
24 -6.8062 1.00000
25 -6.5756 1.00000
26 -6.4054 1.00000
27 -2.7635 -0.00000
28 -1.3717 -0.00000
29 -0.4749 -0.00000
30 -0.2178 -0.00000
31 -0.1201 -0.00000
32 0.0376 -0.00000
33 0.1083 -0.00000
34 0.2069 -0.00000
35 0.2826 -0.00000
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37 0.3688 -0.00000
38 0.3927 -0.00000
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48 0.6737 -0.00000
49 0.7179 -0.00000
50 0.7381 -0.00000
51 0.7522 -0.00000
52 0.7846 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.679 27.463 -0.000 -0.003 0.002 -0.001 -0.005 0.004
27.463 38.331 -0.001 -0.004 0.003 -0.001 -0.007 0.005
-0.000 -0.001 4.364 0.000 -0.000 8.141 0.000 -0.000
-0.003 -0.004 0.000 4.368 0.002 0.000 8.149 0.003
0.002 0.003 -0.000 0.002 4.364 -0.000 0.003 8.141
-0.001 -0.001 8.141 0.000 -0.000 15.198 0.000 -0.001
-0.005 -0.007 0.000 8.149 0.003 0.000 15.212 0.006
0.004 0.005 -0.000 0.003 8.141 -0.001 0.006 15.198
pseudopotential strength for first ion, spin component: 2
19.609 27.367 0.001 0.020 0.009 0.003 0.038 0.016
27.367 38.198 0.002 0.028 0.012 0.004 0.052 0.023
0.001 0.002 4.339 -0.001 -0.001 8.096 -0.002 -0.002
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0.009 0.012 -0.001 -0.003 4.340 -0.002 -0.006 8.097
0.003 0.004 8.096 -0.002 -0.002 15.115 -0.003 -0.004
0.038 0.052 -0.002 8.076 -0.006 -0.003 15.079 -0.011
0.016 0.023 -0.002 -0.006 8.097 -0.004 -0.011 15.116
total augmentation occupancy for first ion, spin component: 1
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-0.016 0.018 5.192 -0.406 -0.292 -1.675 0.152 0.129
2.927 -1.963 -0.406 3.100 -0.706 0.152 -0.815 0.284
0.946 -0.653 -0.292 -0.706 5.539 0.129 0.285 -1.811
0.017 -0.015 -1.675 0.152 0.129 0.564 -0.056 -0.051
-1.056 0.623 0.152 -0.815 0.285 -0.056 0.252 -0.104
-0.340 0.206 0.129 0.284 -1.811 -0.051 -0.104 0.618
total augmentation occupancy for first ion, spin component: 2
0.597 -0.404 0.011 0.039 0.009 -0.001 0.022 0.007
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0.011 -0.027 0.110 0.030 0.009 -0.044 0.000 0.001
0.039 -0.306 0.030 0.624 0.155 0.001 -0.062 -0.006
0.009 -0.091 0.009 0.155 0.159 0.002 -0.004 -0.051
-0.001 0.003 -0.044 0.001 0.002 0.017 -0.001 -0.001
0.022 0.015 0.000 -0.062 -0.004 -0.001 0.009 -0.003
0.007 0.005 0.001 -0.006 -0.051 -0.001 -0.003 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1019.29663 2674.77325 638.72255 252.08777 -663.43354 -499.22569
Hartree 1614.88775 3121.05068 1508.01687 246.24735 -532.87004 -427.40152
E(xc) -214.87613 -214.21272 -215.22977 -0.16911 -0.22321 0.14118
Local -3196.69015 -6352.17022 -2726.29656 -497.76243 1184.66071 924.70240
n-local -88.22030 -89.51164 -94.76349 1.22723 -4.26565 -3.16306
augment 13.89767 14.20873 15.43080 -0.31263 1.29075 0.67735
Kinetic 847.93074 841.88618 869.94583 -1.17342 14.73162 4.22788
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8296443 -3.0315937 -3.2296356 0.1447585 -0.1093605 -0.0414552
in kB -0.3777993 -0.4047626 -0.4312041 0.0193274 -0.0146012 -0.0055349
external PRESSURE = -0.4045887 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.418E+02 0.560E+02 0.137E+03 -.429E+02 -.561E+02 -.137E+03 0.108E+01 0.953E-01 0.580E+00 0.294E-02 0.261E-03 -.366E-03
-.289E+02 -.655E+02 0.135E+03 0.288E+02 0.652E+02 -.135E+03 0.704E-01 0.217E+00 0.282E+00 0.340E-02 0.325E-02 0.126E-02
-.393E+02 -.204E+03 -.212E+02 0.392E+02 0.205E+03 0.216E+02 0.919E-01 -.498E+00 -.420E+00 0.585E-02 -.277E-03 -.220E-02
0.144E+03 0.142E+03 -.942E+02 -.149E+03 -.144E+03 0.975E+02 0.549E+01 0.235E+01 -.326E+01 0.174E-02 -.121E-02 -.783E-03
-.199E+03 -.217E+02 0.607E+02 0.204E+03 0.258E+02 -.631E+02 -.461E+01 -.407E+01 0.245E+01 0.331E-02 0.265E-02 0.279E-03
0.165E+03 -.148E+03 0.378E+02 -.169E+03 0.154E+03 -.402E+02 0.372E+01 -.536E+01 0.238E+01 0.462E-03 0.687E-03 -.321E-03
0.244E+02 -.695E+01 0.784E+02 -.274E+02 0.616E+01 -.832E+02 0.299E+01 0.787E+00 0.472E+01 0.650E-03 0.394E-03 0.879E-04
0.220E+02 -.712E+02 0.230E+02 -.250E+02 0.756E+02 -.251E+02 0.294E+01 -.444E+01 0.212E+01 0.109E-02 -.240E-03 -.158E-03
-.399E+02 -.414E+02 -.529E+02 0.428E+02 0.424E+02 0.577E+02 -.292E+01 -.919E+00 -.479E+01 0.754E-03 -.219E-03 -.752E-03
0.215E+01 0.749E+02 -.385E+02 -.914E+00 -.798E+02 0.409E+02 -.123E+01 0.499E+01 -.237E+01 0.241E-03 -.921E-04 -.536E-04
0.422E+02 -.126E+02 -.657E+02 -.440E+02 0.161E+02 0.696E+02 0.184E+01 -.353E+01 -.396E+01 0.253E-03 -.165E-03 0.140E-03
0.674E+02 0.340E+02 0.322E+02 -.715E+02 -.348E+02 -.359E+02 0.407E+01 0.788E+00 0.370E+01 0.273E-03 -.170E-03 -.914E-04
0.430E+01 0.107E-02 0.274E+00 -.430E+01 -.133E-02 -.274E+00 0.878E-03 0.464E-03 -.720E-04 -.552E-04 0.536E-05 -.245E-05
-.623E+02 0.289E+02 0.616E+02 0.651E+02 -.314E+02 -.658E+02 -.280E+01 0.249E+01 0.419E+01 0.671E-03 0.265E-03 -.396E-04
-.785E+02 -.204E+02 -.420E+02 0.824E+02 0.222E+02 0.458E+02 -.385E+01 -.170E+01 -.381E+01 0.585E-03 0.492E-03 -.104E-03
0.865E+02 -.663E+01 -.638E+00 -.921E+02 0.553E+01 0.106E+01 0.551E+01 0.112E+01 -.424E+00 0.157E-03 0.180E-03 -.136E-03
0.143E+02 -.736E+02 -.345E+02 -.131E+02 0.783E+02 0.375E+02 -.116E+01 -.470E+01 -.293E+01 0.139E-03 0.113E-03 -.125E-03
0.198E+02 -.308E+02 0.689E+02 -.186E+02 0.318E+02 -.743E+02 -.122E+01 -.965E+00 0.538E+01 0.271E-03 0.285E-03 -.502E-04
-.102E+03 0.216E+03 -.210E+02 0.133E+03 -.231E+03 0.219E+02 -.316E+02 0.154E+02 -.814E+00 -.307E-03 -.131E-02 -.431E-02
-.168E+03 0.145E+03 -.661E+02 0.179E+03 -.166E+03 0.866E+02 -.113E+02 0.210E+02 -.205E+02 -.398E-02 -.173E-02 0.114E-02
0.118E+03 -.260E+02 -.150E+03 -.117E+03 0.165E+02 0.180E+03 -.768E+00 0.951E+01 -.302E+02 -.274E-02 0.301E-03 -.123E-02
-----------------------------------------------------------------------------------------------
0.336E+02 -.325E+02 0.476E+02 -.142E-13 0.995E-13 -.284E-13 -.336E+02 0.325E+02 -.476E+02 0.157E-01 0.347E-02 -.782E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.87261 9.29911 10.09434 -0.065200 0.005054 0.016500
7.49699 11.81482 9.03796 -0.003345 -0.035477 -0.000350
7.49667 13.01357 9.62767 0.003385 0.009033 -0.001333
4.59120 7.38715 11.54522 -0.004980 -0.000545 0.016411
8.27562 10.63878 9.55183 -0.043264 0.009174 0.008348
4.11694 11.45067 10.30789 0.038698 -0.049102 0.020567
6.91447 11.65321 8.12310 -0.004097 -0.000284 0.002281
6.93530 13.85771 9.22501 -0.033100 0.014532 -0.014946
8.06148 13.19012 10.54660 0.048727 0.015372 -0.003998
4.83124 6.41683 12.00503 0.001258 0.035498 -0.020723
4.23022 8.07961 12.32388 0.003208 -0.031041 -0.031852
3.78762 7.23640 10.80374 0.016930 -0.004586 0.008666
24.64180 9.99467 9.69513 -0.000032 -0.000074 -0.000940
8.81865 10.15423 8.72262 0.029994 -0.012433 -0.021717
9.01742 10.97658 10.29189 0.027116 0.014314 0.025817
3.04218 11.23076 10.39002 -0.043525 0.017652 -0.001764
4.34171 12.36357 10.87756 0.010846 0.035810 0.019513
4.36422 11.62967 9.24992 -0.001746 -0.011012 -0.040039
5.78584 7.88173 10.93586 -0.029210 -0.005733 0.011235
7.48468 9.63461 10.20400 0.053606 0.015789 0.011293
4.85964 10.36717 10.86170 -0.005270 -0.021941 -0.002970
-----------------------------------------------------------------------------------
total drift: -0.007505 0.005929 0.010723
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1678088715 eV
energy without entropy= -112.1736067769 energy(sigma->0) = -112.16974151
d Force = 0.7129553E-03[ 0.306E-03, 0.112E-02] d Energy = 0.6401992E-03 0.728E-04
d Force = 0.5035949E+00[ 0.508E+00, 0.500E+00] d Ewald = 0.5035943E+00 0.616E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000640 1 .order -0.000713 -0.001119 -0.000306
(g-gl).g = 0.239E-02 g.g = 0.244E-02 gl.gl = 0.254E-02
g(Force) = 0.244E-02 g(Stress)= 0.000E+00 ortho =-0.266E-04
gamma = 0.94311
trial = 0.46331
opt step = 0.63795 (harmonic = 0.63795) maximal distance =0.00693955
next E = -112.167939 (d E = -0.00077)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 179( 1) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) : 0.4454893E-03 (-0.4233062E-02)
number of electron 53.9999998 magnetization 2.0000004
augmentation part 2.4560732 magnetization 0.0429619
free energy = -0.112167353794E+03 energy without entropy= -0.112173151699E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 179( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3359102E-03 (-0.9380868E-04)
number of electron 53.9999998 magnetization 2.0000004
augmentation part 2.4558590 magnetization 0.0429777
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9477
0.9477
free energy = -0.112167689704E+03 energy without entropy= -0.112173487609E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 179( 3) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1321898E-03 (-0.2199097E-05)
number of electron 53.9999998 magnetization 2.0000004
augmentation part 2.4559335 magnetization 0.0429608
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2855
0.9050 1.6659
free energy = -0.112167821894E+03 energy without entropy= -0.112173619799E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 179( 4) ---------------------------------------
eigenvalue-minimisations : 172
total energy-change (2. order) : 0.8908202E-04 (-0.1241160E-05)
number of electron 53.9999998 magnetization 2.0000004
augmentation part 2.4559729 magnetization 0.0429575
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2899
2.2353 0.9901 0.6444
free energy = -0.112167732812E+03 energy without entropy= -0.112173530717E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 179( 5) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1276423E-03 (-0.3771061E-06)
number of electron 53.9999998 magnetization 2.0000004
augmentation part 2.4559614 magnetization 0.0429570
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2428
2.3290 1.0135 1.0135 0.6151
free energy = -0.112167860454E+03 energy without entropy= -0.112173658359E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 179( 6) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1050116E-05 (-0.6006165E-07)
number of electron 53.9999998 magnetization 2.0000004
augmentation part 2.4559614 magnetization 0.0429570
free energy = -0.112167861504E+03 energy without entropy= -0.112173659409E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9643 2 -59.0152 3 -58.8479 4 -59.4759 5 -59.9535
6 -59.6618 7 -42.2348 8 -42.2370 9 -42.2138 10 -41.7602
11 -41.6784 12 -41.7826 13 -17.4763 14 -41.9957 15 -42.0024
16 -41.9064 17 -41.9057 18 -41.9948 19 -80.3396 20 -80.5064
21 -80.4959
E-fermi : -4.2359 XC(G=0): -0.2668 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5583 1.00000
2 -25.0144 1.00000
3 -24.8388 1.00000
4 -19.5840 1.00000
5 -17.1973 1.00000
6 -16.7903 1.00000
7 -16.5144 1.00000
8 -14.2705 1.00000
9 -12.9519 1.00000
10 -12.1139 1.00000
11 -11.8768 1.00000
12 -11.4893 1.00000
13 -11.0211 1.00000
14 -10.9292 1.00000
15 -10.8279 1.00000
16 -10.5032 1.00000
17 -10.3174 1.00000
18 -9.9624 1.00000
19 -9.2456 1.00000
20 -8.2969 1.00000
21 -7.5897 1.00000
22 -7.5341 1.00000
23 -7.4162 1.00000
24 -7.2536 1.00000
25 -6.8476 1.00000
26 -6.6776 1.00000
27 -6.4688 1.00000
28 -4.4043 1.00000
29 -1.4490 -0.00000
30 -0.5315 -0.00000
31 -0.2799 -0.00000
32 -0.1697 -0.00000
33 -0.0586 -0.00000
34 0.0371 -0.00000
35 0.1754 -0.00000
36 0.2104 -0.00000
37 0.2483 -0.00000
38 0.2875 -0.00000
39 0.3330 -0.00000
40 0.3663 -0.00000
41 0.3731 -0.00000
42 0.3995 -0.00000
43 0.4115 -0.00000
44 0.4672 -0.00000
45 0.4982 -0.00000
46 0.5211 -0.00000
47 0.5545 -0.00000
48 0.5892 -0.00000
49 0.6200 -0.00000
50 0.6529 -0.00000
51 0.6704 -0.00000
52 0.6810 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4415 1.00000
2 -24.8928 1.00000
3 -24.7348 1.00000
4 -19.5714 1.00000
5 -17.1615 1.00000
6 -16.7623 1.00000
7 -16.4873 1.00000
8 -14.2300 1.00000
9 -12.8715 1.00000
10 -12.0623 1.00000
11 -11.8389 1.00000
12 -11.4257 1.00000
13 -10.9588 1.00000
14 -10.8801 1.00000
15 -10.8003 1.00000
16 -10.4743 1.00000
17 -10.2965 1.00000
18 -9.9422 1.00000
19 -9.1753 1.00000
20 -8.0142 1.00000
21 -7.4996 1.00000
22 -7.2776 1.00000
23 -7.1767 1.00000
24 -6.8090 1.00000
25 -6.5737 1.00000
26 -6.4055 1.00000
27 -2.7622 -0.00000
28 -1.3697 -0.00000
29 -0.4729 -0.00000
30 -0.2149 -0.00000
31 -0.1226 -0.00000
32 0.0368 -0.00000
33 0.1089 -0.00000
34 0.2062 -0.00000
35 0.2825 -0.00000
36 0.3031 -0.00000
37 0.3697 -0.00000
38 0.3943 -0.00000
39 0.4490 -0.00000
40 0.4747 -0.00000
41 0.4916 -0.00000
42 0.5134 -0.00000
43 0.5245 -0.00000
44 0.5554 -0.00000
45 0.5741 -0.00000
46 0.6311 -0.00000
47 0.6475 -0.00000
48 0.6711 -0.00000
49 0.7168 -0.00000
50 0.7398 -0.00000
51 0.7530 -0.00000
52 0.7837 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.679 27.463 -0.000 -0.003 0.002 -0.001 -0.006 0.004
27.463 38.331 -0.001 -0.004 0.003 -0.001 -0.007 0.005
-0.000 -0.001 4.364 0.000 -0.000 8.141 0.000 -0.000
-0.003 -0.004 0.000 4.368 0.002 0.000 8.149 0.003
0.002 0.003 -0.000 0.002 4.364 -0.000 0.003 8.141
-0.001 -0.001 8.141 0.000 -0.000 15.198 0.000 -0.001
-0.006 -0.007 0.000 8.149 0.003 0.000 15.212 0.006
0.004 0.005 -0.000 0.003 8.141 -0.001 0.006 15.198
pseudopotential strength for first ion, spin component: 2
19.609 27.367 0.001 0.020 0.009 0.003 0.038 0.016
27.367 38.198 0.002 0.028 0.012 0.004 0.052 0.023
0.001 0.002 4.339 -0.001 -0.001 8.096 -0.002 -0.002
0.020 0.028 -0.001 4.329 -0.003 -0.002 8.076 -0.006
0.009 0.012 -0.001 -0.003 4.340 -0.002 -0.006 8.097
0.003 0.004 8.096 -0.002 -0.002 15.115 -0.003 -0.004
0.038 0.052 -0.002 8.076 -0.006 -0.003 15.079 -0.011
0.016 0.023 -0.002 -0.006 8.097 -0.004 -0.011 15.116
total augmentation occupancy for first ion, spin component: 1
10.197 -5.329 -0.018 2.927 0.955 0.018 -1.056 -0.344
-5.329 3.108 0.019 -1.963 -0.658 -0.016 0.623 0.208
-0.018 0.019 5.190 -0.406 -0.289 -1.675 0.152 0.128
2.927 -1.963 -0.406 3.099 -0.705 0.152 -0.815 0.284
0.955 -0.658 -0.289 -0.705 5.546 0.128 0.285 -1.814
0.018 -0.016 -1.675 0.152 0.128 0.564 -0.056 -0.051
-1.056 0.623 0.152 -0.815 0.285 -0.056 0.252 -0.104
-0.344 0.208 0.128 0.284 -1.814 -0.051 -0.104 0.619
total augmentation occupancy for first ion, spin component: 2
0.597 -0.404 0.011 0.039 0.009 -0.001 0.022 0.007
-0.404 0.375 -0.027 -0.306 -0.091 0.003 0.015 0.005
0.011 -0.027 0.110 0.030 0.009 -0.044 0.000 0.001
0.039 -0.306 0.030 0.624 0.155 0.001 -0.062 -0.006
0.009 -0.091 0.009 0.155 0.159 0.002 -0.004 -0.051
-0.001 0.003 -0.044 0.001 0.002 0.017 -0.001 -0.001
0.022 0.015 0.000 -0.062 -0.004 -0.001 0.009 -0.003
0.007 0.005 0.001 -0.006 -0.051 -0.001 -0.003 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1019.42035 2675.05876 638.12147 252.70318 -663.11137 -498.83842
Hartree 1614.88991 3121.30938 1507.58216 246.62184 -532.75751 -427.20490
E(xc) -214.88163 -214.21756 -215.23597 -0.16833 -0.22257 0.14184
Local -3196.79965 -6352.70527 -2725.26615 -498.71924 1184.28149 924.14342
n-local -88.22042 -89.52197 -94.77115 1.23570 -4.26948 -3.16149
augment 13.89753 14.20765 15.43036 -0.31360 1.29019 0.67739
Kinetic 847.94826 841.92556 869.98986 -1.22120 14.71448 4.21238
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8014935 -2.9993097 -3.2052627 0.1383456 -0.0747750 -0.0297701
in kB -0.3740408 -0.4004522 -0.4279499 0.0184712 -0.0099836 -0.0039747
external PRESSURE = -0.4008143 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.419E+02 0.559E+02 0.137E+03 -.430E+02 -.560E+02 -.137E+03 0.105E+01 0.915E-01 0.579E+00 0.164E-02 0.398E-03 -.358E-03
-.289E+02 -.653E+02 0.135E+03 0.288E+02 0.651E+02 -.135E+03 0.754E-01 0.191E+00 0.279E+00 0.194E-02 0.167E-02 0.545E-03
-.394E+02 -.204E+03 -.212E+02 0.393E+02 0.205E+03 0.216E+02 0.852E-01 -.491E+00 -.430E+00 0.294E-02 -.331E-03 -.102E-02
0.144E+03 0.142E+03 -.943E+02 -.149E+03 -.145E+03 0.976E+02 0.549E+01 0.235E+01 -.326E+01 0.673E-03 -.652E-03 -.364E-03
-.199E+03 -.215E+02 0.604E+02 0.204E+03 0.256E+02 -.628E+02 -.462E+01 -.407E+01 0.245E+01 0.190E-02 0.161E-02 0.164E-04
0.165E+03 -.149E+03 0.378E+02 -.169E+03 0.154E+03 -.402E+02 0.371E+01 -.537E+01 0.238E+01 0.425E-03 0.366E-03 -.213E-03
0.245E+02 -.689E+01 0.784E+02 -.275E+02 0.610E+01 -.831E+02 0.300E+01 0.796E+00 0.471E+01 0.436E-03 0.225E-03 0.910E-04
0.221E+02 -.711E+02 0.231E+02 -.250E+02 0.756E+02 -.252E+02 0.294E+01 -.443E+01 0.212E+01 0.594E-03 -.145E-03 -.710E-04
-.399E+02 -.415E+02 -.529E+02 0.429E+02 0.424E+02 0.577E+02 -.293E+01 -.926E+00 -.479E+01 0.427E-03 -.113E-03 -.368E-03
0.208E+01 0.749E+02 -.386E+02 -.844E+00 -.798E+02 0.409E+02 -.124E+01 0.498E+01 -.237E+01 0.121E-03 -.400E-04 -.354E-04
0.421E+02 -.126E+02 -.657E+02 -.440E+02 0.161E+02 0.696E+02 0.184E+01 -.353E+01 -.396E+01 0.143E-03 -.110E-03 0.298E-04
0.674E+02 0.340E+02 0.322E+02 -.715E+02 -.348E+02 -.359E+02 0.407E+01 0.791E+00 0.370E+01 0.176E-03 -.895E-04 -.165E-04
0.430E+01 0.104E-02 0.274E+00 -.430E+01 -.130E-02 -.274E+00 0.867E-03 0.464E-03 -.738E-04 -.374E-04 0.361E-05 -.173E-05
-.623E+02 0.289E+02 0.615E+02 0.652E+02 -.314E+02 -.658E+02 -.281E+01 0.249E+01 0.419E+01 0.413E-03 0.181E-03 -.386E-04
-.785E+02 -.204E+02 -.420E+02 0.824E+02 0.221E+02 0.458E+02 -.385E+01 -.170E+01 -.381E+01 0.376E-03 0.291E-03 -.453E-04
0.865E+02 -.667E+01 -.681E+00 -.921E+02 0.557E+01 0.111E+01 0.551E+01 0.112E+01 -.428E+00 0.122E-03 0.111E-03 -.747E-04
0.142E+02 -.736E+02 -.345E+02 -.130E+02 0.783E+02 0.375E+02 -.117E+01 -.470E+01 -.293E+01 0.129E-03 0.610E-04 -.803E-04
0.198E+02 -.308E+02 0.689E+02 -.186E+02 0.317E+02 -.744E+02 -.122E+01 -.960E+00 0.538E+01 0.182E-03 0.140E-03 -.255E-04
-.102E+03 0.216E+03 -.208E+02 0.133E+03 -.231E+03 0.216E+02 -.316E+02 0.154E+02 -.786E+00 0.494E-04 -.308E-03 -.192E-02
-.168E+03 0.145E+03 -.659E+02 0.179E+03 -.166E+03 0.864E+02 -.113E+02 0.209E+02 -.204E+02 -.899E-03 -.397E-03 0.431E-03
0.118E+03 -.260E+02 -.150E+03 -.117E+03 0.164E+02 0.180E+03 -.748E+00 0.954E+01 -.302E+02 -.654E-03 0.572E-03 -.866E-03
-----------------------------------------------------------------------------------------------
0.336E+02 -.325E+02 0.476E+02 -.426E-13 -.426E-13 0.000E+00 -.336E+02 0.325E+02 -.476E+02 0.111E-01 0.344E-02 -.438E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.87208 9.29922 10.09391 -0.083831 0.003648 0.021587
7.49721 11.81559 9.03847 0.000668 -0.086239 -0.015480
7.49811 13.01400 9.62728 -0.010628 0.043602 -0.005416
4.59113 7.38663 11.54499 0.002128 0.001554 0.022889
8.27575 10.63919 9.55248 -0.068425 0.003727 0.017141
4.11641 11.45084 10.30788 0.040958 -0.057876 0.024821
6.91359 11.65245 8.12427 -0.000052 0.006160 0.009086
6.93618 13.85744 9.22361 -0.029441 0.015894 -0.009649
8.06338 13.19153 10.54526 0.055048 0.016795 0.005491
4.83226 6.41675 12.00498 -0.000719 0.032879 -0.019550
4.23027 8.07913 12.32359 0.001746 -0.030158 -0.030490
3.78770 7.23536 10.80404 0.007702 -0.007047 0.002159
24.64178 9.99470 9.69514 -0.000060 0.000035 -0.000973
8.81881 10.15478 8.72372 0.033498 -0.018891 -0.029433
9.01726 10.97672 10.29269 0.027500 0.013225 0.032079
3.04174 11.23147 10.39070 -0.048314 0.018839 -0.002014
4.34230 12.36348 10.87719 0.010586 0.041399 0.020847
4.36341 11.62887 9.24989 -0.001766 -0.007815 -0.045765
5.78511 7.88155 10.93499 -0.024090 -0.002490 0.007547
7.48348 9.63439 10.20420 0.088217 0.039729 0.000721
4.85854 10.36689 10.86169 -0.000725 -0.026971 -0.005601
-----------------------------------------------------------------------------------
total drift: -0.006896 0.003651 0.011239
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1678615040 eV
energy without entropy= -112.1736594093 energy(sigma->0) = -112.16979414
d Force = 0.5794864E-04[ 0.381E-06, 0.116E-03] d Energy = 0.5263245E-04 0.532E-05
d Force = 0.1918727E+00[ 0.192E+00, 0.191E+00] d Ewald = 0.1918727E+00 0.317E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 180( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.6603687E-03 (-0.1885675E-01)
number of electron 53.9999993 magnetization 2.0000004
augmentation part 2.4560531 magnetization 0.0429405
free energy = -0.112167200085E+03 energy without entropy= -0.112172997991E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 180( 2) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9387692E-03 (-0.3862526E-03)
number of electron 53.9999993 magnetization 2.0000004
augmentation part 2.4559855 magnetization 0.0429690
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9935
0.9935
free energy = -0.112168138854E+03 energy without entropy= -0.112173936760E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 180( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2901936E-03 (-0.1097938E-04)
number of electron 53.9999993 magnetization 2.0000004
augmentation part 2.4560331 magnetization 0.0429575
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4022
0.8707 1.9337
free energy = -0.112168429048E+03 energy without entropy= -0.112174226953E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 180( 4) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.1521188E-03 (-0.8089036E-05)
number of electron 53.9999993 magnetization 2.0000004
augmentation part 2.4560886 magnetization 0.0429549
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2559
2.2156 0.8690 0.6832
free energy = -0.112168276929E+03 energy without entropy= -0.112174074835E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 180( 5) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2772350E-03 (-0.1177520E-05)
number of electron 53.9999993 magnetization 2.0000004
augmentation part 2.4560725 magnetization 0.0429528
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2518
2.3383 1.0196 1.0196 0.6297
free energy = -0.112168554164E+03 energy without entropy= -0.112174352070E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 180( 6) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.6084346E-05 (-0.1111921E-05)
number of electron 53.9999993 magnetization 2.0000004
augmentation part 2.4560725 magnetization 0.0429528
free energy = -0.112168560248E+03 energy without entropy= -0.112174358154E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9665 2 -59.0155 3 -58.8483 4 -59.4721 5 -59.9521
6 -59.6657 7 -42.2361 8 -42.2347 9 -42.2190 10 -41.7662
11 -41.6865 12 -41.7865 13 -16.5272 14 -41.9877 15 -41.9944
16 -41.8998 17 -41.8990 18 -41.9902 19 -80.3388 20 -80.5014
21 -80.5046
E-fermi : -4.2389 XC(G=0): -0.2639 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5603 1.00000
2 -25.0162 1.00000
3 -24.8436 1.00000
4 -19.5844 1.00000
5 -17.1966 1.00000
6 -16.7879 1.00000
7 -16.5164 1.00000
8 -14.2693 1.00000
9 -12.9545 1.00000
10 -12.1163 1.00000
11 -11.8742 1.00000
12 -11.4881 1.00000
13 -11.0226 1.00000
14 -10.9319 1.00000
15 -10.8283 1.00000
16 -10.5079 1.00000
17 -10.3211 1.00000
18 -9.9559 1.00000
19 -9.2471 1.00000
20 -8.2975 1.00000
21 -7.5891 1.00000
22 -7.5341 1.00000
23 -7.4168 1.00000
24 -7.2517 1.00000
25 -6.8472 1.00000
26 -6.6757 1.00000
27 -6.4679 1.00000
28 -4.4073 1.00000
29 -1.4494 -0.00000
30 -0.5282 -0.00000
31 -0.2757 -0.00000
32 -0.1684 -0.00000
33 -0.0551 -0.00000
34 0.0406 -0.00000
35 0.1747 -0.00000
36 0.2155 -0.00000
37 0.2520 -0.00000
38 0.2916 -0.00000
39 0.3388 -0.00000
40 0.3664 -0.00000
41 0.3765 -0.00000
42 0.4007 -0.00000
43 0.4103 -0.00000
44 0.4663 -0.00000
45 0.5043 -0.00000
46 0.5209 -0.00000
47 0.5538 -0.00000
48 0.5892 -0.00000
49 0.6179 -0.00000
50 0.6560 -0.00000
51 0.6700 -0.00000
52 0.6840 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4436 1.00000
2 -24.8944 1.00000
3 -24.7396 1.00000
4 -19.5718 1.00000
5 -17.1607 1.00000
6 -16.7598 1.00000
7 -16.4892 1.00000
8 -14.2286 1.00000
9 -12.8740 1.00000
10 -12.0644 1.00000
11 -11.8365 1.00000
12 -11.4247 1.00000
13 -10.9593 1.00000
14 -10.8834 1.00000
15 -10.8009 1.00000
16 -10.4791 1.00000
17 -10.3001 1.00000
18 -9.9358 1.00000
19 -9.1769 1.00000
20 -8.0147 1.00000
21 -7.4985 1.00000
22 -7.2785 1.00000
23 -7.1752 1.00000
24 -6.8081 1.00000
25 -6.5723 1.00000
26 -6.4043 1.00000
27 -2.7654 -0.00000
28 -1.3707 -0.00000
29 -0.4706 -0.00000
30 -0.2121 -0.00000
31 -0.1190 -0.00000
32 0.0444 -0.00000
33 0.1108 -0.00000
34 0.2087 -0.00000
35 0.2869 -0.00000
36 0.3071 -0.00000
37 0.3772 -0.00000
38 0.3979 -0.00000
39 0.4502 -0.00000
40 0.4754 -0.00000
41 0.4941 -0.00000
42 0.5188 -0.00000
43 0.5282 -0.00000
44 0.5587 -0.00000
45 0.5758 -0.00000
46 0.6321 -0.00000
47 0.6523 -0.00000
48 0.6797 -0.00000
49 0.7177 -0.00000
50 0.7425 -0.00000
51 0.7526 -0.00000
52 0.7872 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.679 27.463 -0.000 -0.003 0.002 -0.001 -0.006 0.003
27.463 38.331 -0.000 -0.004 0.002 -0.001 -0.008 0.005
-0.000 -0.000 4.364 0.000 -0.000 8.141 0.000 -0.001
-0.003 -0.004 0.000 4.368 0.002 0.000 8.149 0.003
0.002 0.002 -0.000 0.002 4.364 -0.001 0.003 8.141
-0.001 -0.001 8.141 0.000 -0.001 15.198 0.000 -0.001
-0.006 -0.008 0.000 8.149 0.003 0.000 15.212 0.005
0.003 0.005 -0.001 0.003 8.141 -0.001 0.005 15.198
pseudopotential strength for first ion, spin component: 2
19.609 27.367 0.001 0.020 0.009 0.003 0.038 0.016
27.367 38.198 0.002 0.028 0.012 0.004 0.052 0.023
0.001 0.002 4.339 -0.001 -0.001 8.096 -0.002 -0.002
0.020 0.028 -0.001 4.329 -0.003 -0.002 8.076 -0.006
0.009 0.012 -0.001 -0.003 4.340 -0.002 -0.006 8.097
0.003 0.004 8.096 -0.002 -0.002 15.115 -0.003 -0.004
0.038 0.052 -0.002 8.076 -0.006 -0.003 15.079 -0.011
0.016 0.023 -0.002 -0.006 8.097 -0.004 -0.011 15.116
total augmentation occupancy for first ion, spin component: 1
10.190 -5.325 -0.018 2.931 0.936 0.018 -1.058 -0.336
-5.325 3.106 0.020 -1.966 -0.647 -0.016 0.624 0.204
-0.018 0.020 5.193 -0.402 -0.295 -1.676 0.151 0.130
2.931 -1.966 -0.402 3.100 -0.706 0.150 -0.815 0.284
0.936 -0.647 -0.295 -0.706 5.536 0.130 0.285 -1.810
0.018 -0.016 -1.676 0.150 0.130 0.565 -0.055 -0.052
-1.058 0.624 0.151 -0.815 0.285 -0.055 0.252 -0.104
-0.336 0.204 0.130 0.284 -1.810 -0.052 -0.104 0.617
total augmentation occupancy for first ion, spin component: 2
0.597 -0.404 0.011 0.039 0.009 -0.001 0.022 0.007
-0.404 0.375 -0.027 -0.306 -0.090 0.003 0.015 0.005
0.011 -0.027 0.110 0.030 0.009 -0.044 0.000 0.001
0.039 -0.306 0.030 0.625 0.154 0.001 -0.062 -0.006
0.009 -0.090 0.009 0.154 0.159 0.002 -0.004 -0.051
-0.001 0.003 -0.044 0.001 0.002 0.017 -0.001 -0.001
0.022 0.015 0.000 -0.062 -0.004 -0.001 0.009 -0.003
0.007 0.005 0.001 -0.006 -0.051 -0.001 -0.003 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1019.16983 2676.11046 636.90030 253.60143 -663.21723 -497.92673
Hartree 1614.78145 3121.80097 1506.73962 247.43308 -532.66679 -426.66522
E(xc) -214.87982 -214.21695 -215.23977 -0.16606 -0.22360 0.14397
Local -3196.44548 -6354.18046 -2723.26494 -500.44606 1184.25250 922.74161
n-local -88.25507 -89.51968 -94.76066 1.22763 -4.26131 -3.16566
augment 13.90185 14.20336 15.42979 -0.31341 1.29113 0.67747
Kinetic 847.94977 841.90245 870.02980 -1.26385 14.71816 4.14878
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8333243 -2.9556895 -3.2217024 0.0727673 -0.1071366 -0.0457939
in kB -0.3782907 -0.3946282 -0.4301449 0.0097155 -0.0143043 -0.0061142
external PRESSURE = -0.4010213 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.417E+02 0.557E+02 0.137E+03 -.428E+02 -.558E+02 -.138E+03 0.112E+01 0.834E-01 0.564E+00 0.208E-02 -.196E-02 -.382E-04
-.287E+02 -.654E+02 0.135E+03 0.286E+02 0.652E+02 -.135E+03 0.729E-01 0.185E+00 0.288E+00 0.819E-03 -.317E-03 0.695E-03
-.396E+02 -.204E+03 -.211E+02 0.395E+02 0.205E+03 0.215E+02 0.778E-01 -.502E+00 -.458E+00 0.331E-02 0.855E-03 -.120E-02
0.144E+03 0.142E+03 -.945E+02 -.149E+03 -.145E+03 0.978E+02 0.549E+01 0.236E+01 -.328E+01 0.234E-02 -.159E-03 -.720E-03
-.199E+03 -.215E+02 0.600E+02 0.204E+03 0.255E+02 -.624E+02 -.459E+01 -.408E+01 0.244E+01 -.111E-02 -.705E-03 0.193E-02
0.165E+03 -.149E+03 0.378E+02 -.169E+03 0.154E+03 -.402E+02 0.370E+01 -.537E+01 0.238E+01 -.144E-02 0.161E-02 -.131E-02
0.246E+02 -.681E+01 0.783E+02 -.276E+02 0.602E+01 -.830E+02 0.301E+01 0.807E+00 0.470E+01 -.693E-05 -.538E-04 0.216E-05
0.221E+02 -.710E+02 0.232E+02 -.251E+02 0.755E+02 -.253E+02 0.295E+01 -.442E+01 0.214E+01 0.474E-03 0.124E-03 -.173E-03
-.401E+02 -.415E+02 -.527E+02 0.431E+02 0.425E+02 0.575E+02 -.294E+01 -.936E+00 -.479E+01 0.515E-03 0.340E-04 -.203E-03
0.192E+01 0.749E+02 -.386E+02 -.671E+00 -.799E+02 0.410E+02 -.125E+01 0.499E+01 -.238E+01 0.225E-03 0.250E-03 -.144E-03
0.422E+02 -.126E+02 -.657E+02 -.440E+02 0.161E+02 0.697E+02 0.184E+01 -.354E+01 -.397E+01 0.323E-03 -.187E-03 -.628E-04
0.675E+02 0.341E+02 0.322E+02 -.716E+02 -.349E+02 -.359E+02 0.408E+01 0.799E+00 0.371E+01 0.388E-03 0.306E-04 0.739E-05
0.430E+01 0.881E-03 0.274E+00 -.430E+01 -.114E-02 -.274E+00 0.869E-03 0.464E-03 -.739E-04 -.160E-04 -.102E-05 0.137E-05
-.624E+02 0.289E+02 0.614E+02 0.652E+02 -.313E+02 -.656E+02 -.281E+01 0.248E+01 0.418E+01 0.169E-05 -.134E-03 0.119E-03
-.784E+02 -.204E+02 -.420E+02 0.823E+02 0.220E+02 0.458E+02 -.384E+01 -.169E+01 -.380E+01 -.266E-04 -.900E-05 0.198E-03
0.865E+02 -.681E+01 -.755E+00 -.920E+02 0.574E+01 0.119E+01 0.550E+01 0.110E+01 -.431E+00 -.169E-03 0.412E-04 -.137E-03
0.141E+02 -.736E+02 -.344E+02 -.129E+02 0.783E+02 0.374E+02 -.117E+01 -.469E+01 -.292E+01 -.121E-03 0.196E-03 -.157E-04
0.199E+02 -.307E+02 0.689E+02 -.187E+02 0.317E+02 -.743E+02 -.121E+01 -.952E+00 0.538E+01 -.838E-05 0.101E-03 -.223E-03
-.102E+03 0.216E+03 -.203E+02 0.133E+03 -.231E+03 0.210E+02 -.316E+02 0.154E+02 -.705E+00 -.128E-02 -.186E-02 -.247E-02
-.168E+03 0.145E+03 -.659E+02 0.179E+03 -.166E+03 0.863E+02 -.112E+02 0.210E+02 -.204E+02 -.185E-03 -.572E-03 0.185E-02
0.118E+03 -.258E+02 -.150E+03 -.117E+03 0.162E+02 0.180E+03 -.707E+00 0.960E+01 -.302E+02 -.272E-02 -.294E-02 -.149E-02
-----------------------------------------------------------------------------------------------
0.335E+02 -.326E+02 0.476E+02 0.853E-13 -.782E-13 0.000E+00 -.335E+02 0.326E+02 -.476E+02 0.338E-02 -.565E-02 -.338E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.86956 9.29952 10.09331 -0.038646 -0.005989 0.017731
7.49771 11.81591 9.03935 -0.006884 -0.065223 0.002264
7.50112 13.01564 9.62631 -0.027631 0.024711 -0.038508
4.59102 7.38550 11.54486 0.010238 0.002645 0.004339
8.27496 10.64016 9.55419 -0.027855 -0.021540 0.019274
4.11588 11.45030 10.30826 0.011875 -0.024978 0.013600
6.91166 11.65085 8.12698 0.000644 0.011613 0.010822
6.93765 13.85709 9.22037 -0.021828 0.021721 -0.000004
8.06846 13.19492 10.54239 0.056012 0.018868 0.009944
4.83449 6.41709 12.00457 -0.000564 0.007086 -0.005201
4.23040 8.07761 12.32247 -0.009819 -0.011420 -0.006376
3.78799 7.23293 10.80474 -0.011370 -0.012741 -0.007761
24.64174 9.99478 9.69514 -0.000048 0.000065 -0.000734
8.81968 10.15569 8.72569 0.022174 -0.013010 -0.017713
9.01736 10.97723 10.29496 0.005112 0.006985 0.020592
3.04002 11.23333 10.39218 -0.025412 0.021993 -0.001872
4.34376 12.36394 10.87672 0.007399 0.021118 0.007687
4.36159 11.62699 9.24908 -0.004407 -0.008614 -0.027485
5.78312 7.88112 10.93319 -0.002339 0.011428 -0.004638
7.48224 9.63453 10.20464 0.064427 0.044158 -0.003462
4.85611 10.36584 10.86160 -0.001078 -0.028877 0.007503
-----------------------------------------------------------------------------------
total drift: -0.007117 0.002886 0.006003
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1685602485 eV
energy without entropy= -112.1743581539 energy(sigma->0) = -112.17049288
d Force = 0.7524558E-03[ 0.571E-03, 0.934E-03] d Energy = 0.6987445E-03 0.537E-04
d Force = 0.4200142E+00[ 0.423E+00, 0.417E+00] d Ewald = 0.4200140E+00 0.109E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000699 1 .order -0.000752 -0.000934 -0.000571
(g-gl).g = 0.286E-02 g.g = 0.283E-02 gl.gl = 0.244E-02
g(Force) = 0.283E-02 g(Stress)= 0.000E+00 ortho = 0.218E-05
gamma = 1.17066
trial = 0.32982
opt step = 0.84713 (harmonic = 0.84713) maximal distance =0.01303734
next E = -112.169061 (d E = -0.00120)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 181( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.2106588E-02 (-0.4637142E-01)
number of electron 53.9999986 magnetization 2.0000004
augmentation part 2.4561986 magnetization 0.0429217
free energy = -0.112166447576E+03 energy without entropy= -0.112172245481E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 181( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1755294E-02 (-0.9461348E-03)
number of electron 53.9999986 magnetization 2.0000004
augmentation part 2.4561210 magnetization 0.0429679
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9969
0.9969
free energy = -0.112168202870E+03 energy without entropy= -0.112174000776E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 181( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.4700182E-03 (-0.2716984E-04)
number of electron 53.9999986 magnetization 2.0000004
augmentation part 2.4561758 magnetization 0.0429522
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4014
0.8692 1.9336
free energy = -0.112168672888E+03 energy without entropy= -0.112174470794E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 181( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.2144395E-03 (-0.1876756E-04)
number of electron 53.9999986 magnetization 2.0000004
augmentation part 2.4562536 magnetization 0.0429475
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2583
2.2132 0.8733 0.6884
free energy = -0.112168458449E+03 energy without entropy= -0.112174256354E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 181( 5) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4510595E-03 (-0.2914922E-05)
number of electron 53.9999986 magnetization 2.0000004
augmentation part 2.4562338 magnetization 0.0429420
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2540
2.3518 1.0164 1.0164 0.6315
free energy = -0.112168909508E+03 energy without entropy= -0.112174707414E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 181( 6) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2192494E-04 (-0.1819135E-05)
number of electron 53.9999986 magnetization 2.0000004
augmentation part 2.4561812 magnetization 0.0429456
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1905
2.4383 1.0885 1.0885 0.7033 0.6341
free energy = -0.112168931433E+03 energy without entropy= -0.112174729339E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 181( 7) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2689958E-04 (-0.2038893E-06)
number of electron 53.9999986 magnetization 2.0000004
augmentation part 2.4561900 magnetization 0.0429439
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1919
2.4191 1.1636 1.1636 0.8999 0.8999 0.6053
free energy = -0.112168958333E+03 energy without entropy= -0.112174756238E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 181( 8) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.1361276E-05 (-0.1922928E-06)
number of electron 53.9999986 magnetization 2.0000004
augmentation part 2.4561900 magnetization 0.0429439
free energy = -0.112168956972E+03 energy without entropy= -0.112174754877E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9704 2 -59.0154 3 -58.8481 4 -59.4669 5 -59.9497
6 -59.6721 7 -42.2374 8 -42.2304 9 -42.2266 10 -41.7767
11 -41.7003 12 -41.7936 13 -18.3340 14 -41.9742 15 -41.9813
16 -41.8902 17 -41.8892 18 -41.9838 19 -80.3411 20 -80.4965
21 -80.5141
E-fermi : -4.2443 XC(G=0): -0.2628 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5645 1.00000
2 -25.0191 1.00000
3 -24.8518 1.00000
4 -19.5843 1.00000
5 -17.1958 1.00000
6 -16.7840 1.00000
7 -16.5200 1.00000
8 -14.2672 1.00000
9 -12.9588 1.00000
10 -12.1199 1.00000
11 -11.8703 1.00000
12 -11.4867 1.00000
13 -11.0256 1.00000
14 -10.9360 1.00000
15 -10.8289 1.00000
16 -10.5162 1.00000
17 -10.3277 1.00000
18 -9.9456 1.00000
19 -9.2494 1.00000
20 -8.2985 1.00000
21 -7.5884 1.00000
22 -7.5341 1.00000
23 -7.4175 1.00000
24 -7.2502 1.00000
25 -6.8465 1.00000
26 -6.6733 1.00000
27 -6.4668 1.00000
28 -4.4127 1.00000
29 -1.4500 -0.00000
30 -0.5280 -0.00000
31 -0.2739 -0.00000
32 -0.1669 -0.00000
33 -0.0514 -0.00000
34 0.0426 -0.00000
35 0.1772 -0.00000
36 0.2154 -0.00000
37 0.2521 -0.00000
38 0.2933 -0.00000
39 0.3424 -0.00000
40 0.3667 -0.00000
41 0.3786 -0.00000
42 0.4034 -0.00000
43 0.4119 -0.00000
44 0.4658 -0.00000
45 0.5091 -0.00000
46 0.5194 -0.00000
47 0.5500 -0.00000
48 0.5895 -0.00000
49 0.6191 -0.00000
50 0.6555 -0.00000
51 0.6700 -0.00000
52 0.6871 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4480 1.00000
2 -24.8970 1.00000
3 -24.7478 1.00000
4 -19.5717 1.00000
5 -17.1599 1.00000
6 -16.7559 1.00000
7 -16.4929 1.00000
8 -14.2263 1.00000
9 -12.8782 1.00000
10 -12.0676 1.00000
11 -11.8328 1.00000
12 -11.4236 1.00000
13 -10.9604 1.00000
14 -10.8888 1.00000
15 -10.8019 1.00000
16 -10.4875 1.00000
17 -10.3066 1.00000
18 -9.9255 1.00000
19 -9.1791 1.00000
20 -8.0156 1.00000
21 -7.4973 1.00000
22 -7.2796 1.00000
23 -7.1740 1.00000
24 -6.8066 1.00000
25 -6.5709 1.00000
26 -6.4028 1.00000
27 -2.7707 -0.00000
28 -1.3722 -0.00000
29 -0.4690 -0.00000
30 -0.2092 -0.00000
31 -0.1174 -0.00000
32 0.0480 -0.00000
33 0.1086 -0.00000
34 0.2123 -0.00000
35 0.2890 -0.00000
36 0.3078 -0.00000
37 0.3790 -0.00000
38 0.3988 -0.00000
39 0.4479 -0.00000
40 0.4765 -0.00000
41 0.4930 -0.00000
42 0.5171 -0.00000
43 0.5261 -0.00000
44 0.5608 -0.00000
45 0.5745 -0.00000
46 0.6349 -0.00000
47 0.6533 -0.00000
48 0.6864 -0.00000
49 0.7206 -0.00000
50 0.7382 -0.00000
51 0.7457 -0.00000
52 0.7905 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.679 27.464 -0.000 -0.003 0.002 -0.001 -0.006 0.003
27.464 38.332 -0.000 -0.004 0.002 -0.001 -0.008 0.005
-0.000 -0.000 4.364 0.000 -0.000 8.141 0.000 -0.001
-0.003 -0.004 0.000 4.368 0.002 0.000 8.149 0.003
0.002 0.002 -0.000 0.002 4.364 -0.001 0.003 8.141
-0.001 -0.001 8.141 0.000 -0.001 15.199 0.000 -0.001
-0.006 -0.008 0.000 8.149 0.003 0.000 15.213 0.005
0.003 0.005 -0.001 0.003 8.141 -0.001 0.005 15.198
pseudopotential strength for first ion, spin component: 2
19.610 27.367 0.001 0.020 0.009 0.003 0.037 0.016
27.367 38.199 0.002 0.028 0.012 0.004 0.052 0.022
0.001 0.002 4.339 -0.001 -0.001 8.096 -0.002 -0.002
0.020 0.028 -0.001 4.329 -0.003 -0.002 8.076 -0.006
0.009 0.012 -0.001 -0.003 4.340 -0.002 -0.006 8.097
0.003 0.004 8.096 -0.002 -0.002 15.115 -0.003 -0.004
0.037 0.052 -0.002 8.076 -0.006 -0.003 15.079 -0.012
0.016 0.022 -0.002 -0.006 8.097 -0.004 -0.012 15.116
total augmentation occupancy for first ion, spin component: 1
10.179 -5.319 -0.020 2.937 0.906 0.019 -1.060 -0.325
-5.319 3.102 0.021 -1.969 -0.629 -0.016 0.626 0.197
-0.020 0.021 5.196 -0.396 -0.306 -1.677 0.148 0.134
2.937 -1.969 -0.396 3.100 -0.709 0.148 -0.816 0.285
0.906 -0.629 -0.306 -0.709 5.521 0.134 0.286 -1.804
0.019 -0.016 -1.677 0.148 0.134 0.565 -0.054 -0.053
-1.060 0.626 0.148 -0.816 0.286 -0.054 0.252 -0.104
-0.325 0.197 0.134 0.285 -1.804 -0.053 -0.104 0.615
total augmentation occupancy for first ion, spin component: 2
0.597 -0.404 0.011 0.039 0.008 -0.001 0.021 0.007
-0.404 0.375 -0.026 -0.307 -0.089 0.003 0.015 0.005
0.011 -0.026 0.110 0.029 0.008 -0.044 0.000 0.001
0.039 -0.307 0.029 0.625 0.154 0.001 -0.062 -0.006
0.008 -0.089 0.008 0.154 0.158 0.002 -0.004 -0.051
-0.001 0.003 -0.044 0.001 0.002 0.017 -0.001 -0.001
0.021 0.015 0.000 -0.062 -0.004 -0.001 0.009 -0.003
0.007 0.005 0.001 -0.006 -0.051 -0.001 -0.003 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1018.77292 2677.74531 634.98957 255.01292 -663.38628 -496.50385
Hartree 1614.60904 3122.56331 1505.41972 248.71355 -532.53147 -425.81881
E(xc) -214.87648 -214.21547 -215.24510 -0.16242 -0.22523 0.14726
Local -3195.88469 -6356.46902 -2720.13097 -503.16989 1184.22128 920.54747
n-local -88.30142 -89.50997 -94.73372 1.21812 -4.24571 -3.17258
augment 13.90872 14.19697 15.42917 -0.31344 1.29253 0.67779
Kinetic 847.94811 841.86560 870.09163 -1.33607 14.72260 4.05240
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8796645 -2.8791131 -3.2355483 -0.0372098 -0.1522621 -0.0703205
in kB -0.3844778 -0.3844041 -0.4319935 -0.0049681 -0.0203292 -0.0093888
external PRESSURE = -0.4002918 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.413E+02 0.554E+02 0.137E+03 -.425E+02 -.555E+02 -.138E+03 0.123E+01 0.675E-01 0.541E+00 -.111E-02 0.614E-03 0.504E-03
-.285E+02 -.655E+02 0.134E+03 0.284E+02 0.653E+02 -.135E+03 0.705E-01 0.176E+00 0.302E+00 -.102E-03 -.840E-04 0.620E-03
-.400E+02 -.204E+03 -.209E+02 0.399E+02 0.205E+03 0.213E+02 0.657E-01 -.520E+00 -.502E+00 0.103E-02 0.147E-03 -.235E-03
0.144E+03 0.142E+03 -.949E+02 -.149E+03 -.145E+03 0.982E+02 0.549E+01 0.238E+01 -.331E+01 -.267E-03 -.143E-03 0.543E-03
-.199E+03 -.214E+02 0.593E+02 0.204E+03 0.254E+02 -.617E+02 -.454E+01 -.410E+01 0.242E+01 -.186E-03 0.758E-03 0.473E-03
0.165E+03 -.149E+03 0.378E+02 -.169E+03 0.155E+03 -.402E+02 0.367E+01 -.537E+01 0.237E+01 0.958E-03 -.168E-02 0.712E-03
0.248E+02 -.670E+01 0.782E+02 -.278E+02 0.589E+01 -.828E+02 0.303E+01 0.824E+00 0.468E+01 -.145E-03 -.415E-04 0.936E-04
0.222E+02 -.709E+02 0.234E+02 -.252E+02 0.753E+02 -.255E+02 0.296E+01 -.439E+01 0.216E+01 0.160E-03 -.398E-04 -.136E-04
-.402E+02 -.416E+02 -.525E+02 0.433E+02 0.426E+02 0.573E+02 -.297E+01 -.951E+00 -.478E+01 0.170E-03 -.188E-04 -.434E-04
0.168E+01 0.750E+02 -.387E+02 -.399E+00 -.800E+02 0.411E+02 -.128E+01 0.500E+01 -.239E+01 0.259E-04 0.694E-04 0.538E-04
0.422E+02 -.126E+02 -.658E+02 -.441E+02 0.162E+02 0.698E+02 0.185E+01 -.356E+01 -.398E+01 0.882E-04 0.289E-04 0.243E-04
0.675E+02 0.343E+02 0.322E+02 -.717E+02 -.351E+02 -.359E+02 0.409E+01 0.812E+00 0.371E+01 0.618E-04 0.549E-04 0.500E-04
0.430E+01 0.631E-03 0.274E+00 -.430E+01 -.900E-03 -.274E+00 0.877E-03 0.455E-03 -.731E-04 -.614E-05 -.321E-05 0.292E-05
-.625E+02 0.288E+02 0.613E+02 0.653E+02 -.313E+02 -.654E+02 -.281E+01 0.247E+01 0.416E+01 -.430E-04 0.413E-04 0.913E-04
-.783E+02 -.202E+02 -.421E+02 0.821E+02 0.219E+02 0.458E+02 -.383E+01 -.167E+01 -.378E+01 -.192E-04 0.985E-04 0.108E-03
0.864E+02 -.705E+01 -.871E+00 -.919E+02 0.600E+01 0.131E+01 0.549E+01 0.107E+01 -.437E+00 0.184E-03 -.192E-03 0.399E-04
0.139E+02 -.736E+02 -.343E+02 -.127E+02 0.783E+02 0.372E+02 -.118E+01 -.468E+01 -.290E+01 0.557E-04 -.315E-03 0.485E-04
0.199E+02 -.306E+02 0.690E+02 -.188E+02 0.315E+02 -.743E+02 -.120E+01 -.938E+00 0.537E+01 0.746E-04 -.198E-03 0.109E-03
-.102E+03 0.215E+03 -.194E+02 0.133E+03 -.231E+03 0.199E+02 -.316E+02 0.154E+02 -.578E+00 -.950E-03 0.197E-03 -.884E-04
-.167E+03 0.145E+03 -.659E+02 0.178E+03 -.166E+03 0.862E+02 -.112E+02 0.210E+02 -.204E+02 -.117E-02 0.138E-03 0.983E-03
0.118E+03 -.255E+02 -.150E+03 -.118E+03 0.158E+02 0.181E+03 -.648E+00 0.969E+01 -.302E+02 -.807E-03 -.600E-03 0.524E-03
-----------------------------------------------------------------------------------------------
0.333E+02 -.327E+02 0.476E+02 -.426E-13 0.252E-12 -.568E-13 -.333E+02 0.327E+02 -.476E+02 -.199E-02 -.117E-02 0.460E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.86561 9.29999 10.09237 0.031215 -0.021650 0.012612
7.49849 11.81643 9.04073 -0.017747 -0.031714 0.029735
7.50583 13.01822 9.62479 -0.054354 -0.005662 -0.090252
4.59084 7.38373 11.54464 0.023152 0.004425 -0.024972
8.27372 10.64168 9.55687 0.035385 -0.062204 0.026099
4.11507 11.44945 10.30886 -0.032211 0.029365 -0.005148
6.90862 11.64834 8.13124 0.002178 0.020496 0.013579
6.93995 13.85655 9.21529 -0.009389 0.030576 0.014887
8.07642 13.20024 10.53787 0.057755 0.022140 0.016195
4.83800 6.41762 12.00391 0.000056 -0.033080 0.016986
4.23061 8.07521 12.32070 -0.027871 0.018454 0.031425
3.78844 7.22912 10.80582 -0.041159 -0.021749 -0.023502
24.64167 9.99491 9.69514 0.000054 0.000101 -0.000600
8.82106 10.15711 8.72878 0.004431 -0.004010 0.000304
9.01751 10.97804 10.29853 -0.029785 -0.002715 0.002661
3.03732 11.23626 10.39449 0.010556 0.027045 -0.001865
4.34606 12.36466 10.87599 0.002295 -0.010662 -0.012984
4.35872 11.62403 9.24782 -0.008658 -0.009766 0.001233
5.78000 7.88044 10.93036 0.031259 0.033114 -0.024205
7.48028 9.63475 10.20533 0.027969 0.051160 -0.010623
4.85230 10.36420 10.86144 -0.005129 -0.033663 0.028436
-----------------------------------------------------------------------------------
total drift: -0.009090 0.001727 0.002923
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1689569716 eV
energy without entropy= -112.1747548769 energy(sigma->0) = -112.17088961
d Force = 0.4609258E-03[ 0.269E-04, 0.895E-03] d Energy = 0.3967231E-03 0.642E-04
d Force = 0.6727979E+00[ 0.681E+00, 0.664E+00] d Ewald = 0.6727976E+00 0.252E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 182( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.8698922E-03 (-0.2460639E-01)
number of electron 53.9999982 magnetization 2.0000004
augmentation part 2.4561674 magnetization 0.0428896
free energy = -0.112168088441E+03 energy without entropy= -0.112173886346E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 182( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1077755E-02 (-0.4985634E-03)
number of electron 53.9999982 magnetization 2.0000004
augmentation part 2.4562813 magnetization 0.0428931
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0407
1.0407
free energy = -0.112169166196E+03 energy without entropy= -0.112174964101E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 182( 3) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2901556E-03 (-0.1235214E-04)
number of electron 53.9999982 magnetization 2.0000004
augmentation part 2.4562724 magnetization 0.0428856
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4430
0.9033 1.9827
free energy = -0.112169456351E+03 energy without entropy= -0.112175254256E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 182( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1888880E-03 (-0.6479644E-05)
number of electron 53.9999982 magnetization 2.0000004
augmentation part 2.4563098 magnetization 0.0428860
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3052
2.2909 0.9487 0.6760
free energy = -0.112169267463E+03 energy without entropy= -0.112175065368E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 182( 5) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3493393E-03 (-0.1299335E-05)
number of electron 53.9999982 magnetization 2.0000004
augmentation part 2.4563110 magnetization 0.0428807
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2371
2.3686 0.9704 0.9704 0.6389
free energy = -0.112169616802E+03 energy without entropy= -0.112175414708E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 182( 6) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1340950E-04 (-0.2528699E-06)
number of electron 53.9999982 magnetization 2.0000004
augmentation part 2.4563007 magnetization 0.0428813
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2687
2.4637 1.2482 1.2482 0.7462 0.6374
free energy = -0.112169630212E+03 energy without entropy= -0.112175428117E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 182( 7) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.5334583E-05 (-0.9271138E-07)
number of electron 53.9999982 magnetization 2.0000004
augmentation part 2.4563007 magnetization 0.0428813
free energy = -0.112169635547E+03 energy without entropy= -0.112175433452E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9729 2 -59.0111 3 -58.8465 4 -59.4713 5 -59.9470
6 -59.6753 7 -42.2344 8 -42.2348 9 -42.1984 10 -41.7788
11 -41.7009 12 -41.7930 13 -16.7669 14 -41.9680 15 -41.9777
16 -41.8934 17 -41.8897 18 -41.9821 19 -80.3482 20 -80.4944
21 -80.5171
E-fermi : -4.2462 XC(G=0): -0.2639 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5684 1.00000
2 -25.0213 1.00000
3 -24.8595 1.00000
4 -19.5785 1.00000
5 -17.1968 1.00000
6 -16.7833 1.00000
7 -16.5213 1.00000
8 -14.2614 1.00000
9 -12.9599 1.00000
10 -12.1200 1.00000
11 -11.8701 1.00000
12 -11.4884 1.00000
13 -11.0258 1.00000
14 -10.9360 1.00000
15 -10.8292 1.00000
16 -10.5192 1.00000
17 -10.3312 1.00000
18 -9.9486 1.00000
19 -9.2381 1.00000
20 -8.2971 1.00000
21 -7.5863 1.00000
22 -7.5342 1.00000
23 -7.4189 1.00000
24 -7.2518 1.00000
25 -6.8461 1.00000
26 -6.6742 1.00000
27 -6.4672 1.00000
28 -4.4146 1.00000
29 -1.4418 -0.00000
30 -0.5312 -0.00000
31 -0.2756 -0.00000
32 -0.1661 -0.00000
33 -0.0499 -0.00000
34 0.0399 -0.00000
35 0.1802 -0.00000
36 0.2136 -0.00000
37 0.2517 -0.00000
38 0.2917 -0.00000
39 0.3390 -0.00000
40 0.3650 -0.00000
41 0.3781 -0.00000
42 0.4013 -0.00000
43 0.4119 -0.00000
44 0.4692 -0.00000
45 0.5068 -0.00000
46 0.5194 -0.00000
47 0.5523 -0.00000
48 0.5858 -0.00000
49 0.6216 -0.00000
50 0.6535 -0.00000
51 0.6733 -0.00000
52 0.6929 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4521 1.00000
2 -24.8992 1.00000
3 -24.7554 1.00000
4 -19.5658 1.00000
5 -17.1606 1.00000
6 -16.7552 1.00000
7 -16.4941 1.00000
8 -14.2201 1.00000
9 -12.8796 1.00000
10 -12.0674 1.00000
11 -11.8326 1.00000
12 -11.4253 1.00000
13 -10.9589 1.00000
14 -10.8901 1.00000
15 -10.8023 1.00000
16 -10.4903 1.00000
17 -10.3102 1.00000
18 -9.9285 1.00000
19 -9.1679 1.00000
20 -8.0137 1.00000
21 -7.4964 1.00000
22 -7.2808 1.00000
23 -7.1757 1.00000
24 -6.8051 1.00000
25 -6.5730 1.00000
26 -6.4032 1.00000
27 -2.7719 -0.00000
28 -1.3648 -0.00000
29 -0.4716 -0.00000
30 -0.2093 -0.00000
31 -0.1191 -0.00000
32 0.0486 -0.00000
33 0.1058 -0.00000
34 0.2124 -0.00000
35 0.2865 -0.00000
36 0.3064 -0.00000
37 0.3746 -0.00000
38 0.3956 -0.00000
39 0.4429 -0.00000
40 0.4794 -0.00000
41 0.4867 -0.00000
42 0.5127 -0.00000
43 0.5220 -0.00000
44 0.5589 -0.00000
45 0.5710 -0.00000
46 0.6321 -0.00000
47 0.6525 -0.00000
48 0.6853 -0.00000
49 0.7179 -0.00000
50 0.7327 -0.00000
51 0.7428 -0.00000
52 0.7874 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.680 27.464 -0.000 -0.003 0.002 -0.001 -0.006 0.003
27.464 38.333 -0.000 -0.004 0.002 -0.001 -0.008 0.005
-0.000 -0.000 4.364 0.000 -0.000 8.141 0.000 -0.001
-0.003 -0.004 0.000 4.368 0.002 0.000 8.149 0.003
0.002 0.002 -0.000 0.002 4.364 -0.001 0.003 8.141
-0.001 -0.001 8.141 0.000 -0.001 15.199 0.000 -0.001
-0.006 -0.008 0.000 8.149 0.003 0.000 15.213 0.005
0.003 0.005 -0.001 0.003 8.141 -0.001 0.005 15.198
pseudopotential strength for first ion, spin component: 2
19.610 27.368 0.001 0.020 0.009 0.003 0.038 0.016
27.368 38.199 0.002 0.028 0.012 0.004 0.052 0.022
0.001 0.002 4.340 -0.001 -0.001 8.096 -0.002 -0.002
0.020 0.028 -0.001 4.329 -0.003 -0.002 8.076 -0.006
0.009 0.012 -0.001 -0.003 4.340 -0.002 -0.006 8.097
0.003 0.004 8.096 -0.002 -0.002 15.115 -0.003 -0.004
0.038 0.052 -0.002 8.076 -0.006 -0.003 15.079 -0.011
0.016 0.022 -0.002 -0.006 8.097 -0.004 -0.011 15.116
total augmentation occupancy for first ion, spin component: 1
10.181 -5.320 -0.038 2.946 0.885 0.025 -1.063 -0.317
-5.320 3.103 0.032 -1.975 -0.616 -0.020 0.628 0.193
-0.038 0.032 5.208 -0.400 -0.308 -1.682 0.150 0.135
2.946 -1.975 -0.400 3.104 -0.712 0.150 -0.817 0.286
0.885 -0.616 -0.308 -0.712 5.506 0.135 0.287 -1.799
0.025 -0.020 -1.682 0.150 0.135 0.567 -0.055 -0.053
-1.063 0.628 0.150 -0.817 0.287 -0.055 0.253 -0.105
-0.317 0.193 0.135 0.286 -1.799 -0.053 -0.105 0.613
total augmentation occupancy for first ion, spin component: 2
0.597 -0.405 0.011 0.040 0.008 -0.001 0.021 0.007
-0.405 0.375 -0.026 -0.307 -0.089 0.002 0.015 0.005
0.011 -0.026 0.110 0.028 0.008 -0.044 0.001 0.001
0.040 -0.307 0.028 0.626 0.153 0.001 -0.062 -0.006
0.008 -0.089 0.008 0.153 0.158 0.002 -0.004 -0.051
-0.001 0.002 -0.044 0.001 0.002 0.017 -0.001 -0.001
0.021 0.015 0.001 -0.062 -0.004 -0.001 0.009 -0.003
0.007 0.005 0.001 -0.006 -0.051 -0.001 -0.003 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1018.67476 2678.98085 633.31497 256.42898 -663.84804 -496.04885
Hartree 1614.64314 3122.98372 1504.41704 249.49362 -532.55848 -425.31651
E(xc) -214.86575 -214.20797 -215.24249 -0.15839 -0.22560 0.14828
Local -3195.82180 -6358.01181 -2717.58836 -505.27337 1184.64859 919.54054
n-local -88.33319 -89.47596 -94.69625 1.20597 -4.25167 -3.17207
augment 13.91507 14.19579 15.43051 -0.31617 1.29375 0.68038
Kinetic 847.87713 841.77610 870.12224 -1.40719 14.74001 4.03720
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9664976 -2.8151331 -3.2981991 -0.0265422 -0.2014328 -0.1310237
in kB -0.3960713 -0.3758619 -0.4403583 -0.0035438 -0.0268942 -0.0174936
external PRESSURE = -0.4040972 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.409E+02 0.550E+02 0.137E+03 -.422E+02 -.551E+02 -.138E+03 0.132E+01 0.119E+00 0.508E+00 0.138E-03 -.173E-02 0.460E-03
-.284E+02 -.654E+02 0.134E+03 0.283E+02 0.652E+02 -.134E+03 0.623E-01 0.192E+00 0.285E+00 -.577E-03 -.607E-03 0.495E-03
-.402E+02 -.204E+03 -.207E+02 0.401E+02 0.205E+03 0.211E+02 0.941E-01 -.524E+00 -.451E+00 0.584E-03 0.220E-03 -.162E-02
0.144E+03 0.143E+03 -.950E+02 -.149E+03 -.145E+03 0.983E+02 0.549E+01 0.239E+01 -.332E+01 0.835E-03 -.920E-03 -.981E-04
-.199E+03 -.215E+02 0.591E+02 0.204E+03 0.256E+02 -.615E+02 -.455E+01 -.409E+01 0.241E+01 -.101E-02 -.163E-02 0.177E-02
0.165E+03 -.149E+03 0.377E+02 -.168E+03 0.155E+03 -.401E+02 0.367E+01 -.538E+01 0.236E+01 -.150E-02 -.250E-04 -.328E-03
0.249E+02 -.665E+01 0.781E+02 -.279E+02 0.584E+01 -.828E+02 0.304E+01 0.827E+00 0.468E+01 -.271E-03 -.111E-03 0.731E-04
0.223E+02 -.708E+02 0.235E+02 -.253E+02 0.753E+02 -.256E+02 0.298E+01 -.440E+01 0.216E+01 0.685E-05 0.120E-03 -.219E-03
-.403E+02 -.416E+02 -.522E+02 0.433E+02 0.426E+02 0.569E+02 -.296E+01 -.953E+00 -.473E+01 0.284E-03 0.568E-04 0.262E-04
0.154E+01 0.750E+02 -.388E+02 -.248E+00 -.800E+02 0.412E+02 -.129E+01 0.500E+01 -.239E+01 0.115E-03 0.613E-04 -.714E-04
0.422E+02 -.126E+02 -.658E+02 -.441E+02 0.161E+02 0.698E+02 0.186E+01 -.356E+01 -.398E+01 0.152E-03 -.226E-03 -.339E-05
0.675E+02 0.344E+02 0.321E+02 -.716E+02 -.352E+02 -.358E+02 0.409E+01 0.820E+00 0.370E+01 0.195E-03 -.115E-03 0.393E-04
0.430E+01 0.517E-03 0.274E+00 -.430E+01 -.786E-03 -.274E+00 0.878E-03 0.458E-03 -.754E-04 0.143E-04 -.390E-05 0.444E-05
-.625E+02 0.288E+02 0.612E+02 0.653E+02 -.312E+02 -.654E+02 -.282E+01 0.246E+01 0.416E+01 -.939E-04 -.324E-03 0.224E-03
-.783E+02 -.203E+02 -.421E+02 0.821E+02 0.219E+02 0.459E+02 -.383E+01 -.168E+01 -.378E+01 -.117E-03 -.312E-03 0.207E-03
0.864E+02 -.720E+01 -.956E+00 -.919E+02 0.616E+01 0.140E+01 0.549E+01 0.106E+01 -.443E+00 -.134E-03 -.777E-04 -.435E-04
0.137E+02 -.736E+02 -.342E+02 -.125E+02 0.782E+02 0.371E+02 -.120E+01 -.468E+01 -.289E+01 -.312E-03 -.895E-04 -.679E-05
0.200E+02 -.305E+02 0.690E+02 -.188E+02 0.314E+02 -.743E+02 -.119E+01 -.924E+00 0.536E+01 -.257E-03 -.998E-04 -.464E-04
-.102E+03 0.215E+03 -.189E+02 0.133E+03 -.231E+03 0.194E+02 -.315E+02 0.154E+02 -.514E+00 -.836E-03 -.112E-02 -.133E-02
-.167E+03 0.145E+03 -.660E+02 0.178E+03 -.166E+03 0.864E+02 -.110E+02 0.211E+02 -.204E+02 -.565E-03 -.981E-03 0.168E-02
0.119E+03 -.255E+02 -.150E+03 -.118E+03 0.158E+02 0.181E+03 -.558E+00 0.973E+01 -.302E+02 -.252E-02 -.351E-02 0.441E-03
-----------------------------------------------------------------------------------------------
0.329E+02 -.329E+02 0.475E+02 -.568E-13 -.117E-12 0.284E-13 -.329E+02 0.329E+02 -.475E+02 -.587E-02 -.114E-01 0.167E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.86359 9.29985 10.09199 0.071933 0.011622 -0.005859
7.49865 11.81612 9.04228 -0.017971 -0.031484 0.019982
7.50788 13.01985 9.62188 0.009843 -0.005247 0.011377
4.59120 7.38263 11.54398 0.006429 0.002523 -0.021918
8.27362 10.64140 9.55922 0.044918 -0.032258 -0.000546
4.11384 11.44949 10.30916 -0.017284 0.023441 -0.012875
6.90662 11.64708 8.13440 0.000624 0.013164 0.011894
6.94131 13.85682 9.21217 -0.016689 0.045569 0.006534
8.08299 13.20429 10.53517 0.004903 0.009974 -0.062375
4.84036 6.41729 12.00382 0.000041 -0.032557 0.015897
4.23016 8.07398 12.32017 -0.022628 0.015262 0.024596
3.78789 7.22610 10.80607 -0.032953 -0.020490 -0.017371
24.64162 9.99499 9.69512 0.000042 0.000283 -0.000655
8.82208 10.15799 8.73088 0.002709 -0.004565 0.004745
9.01698 10.97852 10.30099 -0.028894 -0.003940 0.005783
3.03571 11.23880 10.39601 0.012442 0.024651 0.000724
4.34766 12.36492 10.87522 0.002043 -0.018089 -0.018310
4.35661 11.62183 9.24700 -0.011077 -0.009301 0.018132
5.77854 7.88067 10.92794 0.035740 0.007413 -0.009318
7.47954 9.63596 10.20557 -0.022792 0.014806 0.006878
4.84962 10.36239 10.86193 -0.021379 -0.010778 0.022685
-----------------------------------------------------------------------------------
total drift: -0.009049 -0.002071 0.003734
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1696355465 eV
energy without entropy= -112.1754334519 energy(sigma->0) = -112.17156818
d Force = 0.7038753E-03[ 0.420E-03, 0.988E-03] d Energy = 0.6785750E-03 0.253E-04
d Force = 0.5372332E+00[ 0.542E+00, 0.533E+00] d Ewald = 0.5372341E+00-0.979E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000679 1 .order -0.000704 -0.000988 -0.000420
(g-gl).g = 0.228E-02 g.g = 0.224E-02 gl.gl = 0.283E-02
g(Force) = 0.224E-02 g(Stress)= 0.000E+00 ortho = 0.520E-04
gamma = 0.80544
trial = 0.43328
opt step = 0.75407 (harmonic = 0.75407) maximal distance =0.01144826
next E = -112.169816 (d E = -0.00086)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 183( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.9094501E-03 (-0.1349517E-01)
number of electron 53.9999980 magnetization 2.0000004
augmentation part 2.4562718 magnetization 0.0428406
free energy = -0.112168720762E+03 energy without entropy= -0.112174518667E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 183( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.7266641E-03 (-0.2736327E-03)
number of electron 53.9999980 magnetization 2.0000004
augmentation part 2.4563548 magnetization 0.0428435
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0382
1.0382
free energy = -0.112169447426E+03 energy without entropy= -0.112175245331E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 183( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2059684E-03 (-0.6697256E-05)
number of electron 53.9999980 magnetization 2.0000004
augmentation part 2.4563520 magnetization 0.0428372
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4464
0.9005 1.9922
free energy = -0.112169653394E+03 energy without entropy= -0.112175451300E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 183( 4) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.1403882E-03 (-0.3464814E-05)
number of electron 53.9999980 magnetization 2.0000004
augmentation part 2.4563801 magnetization 0.0428370
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3062
2.2941 0.9480 0.6765
free energy = -0.112169513006E+03 energy without entropy= -0.112175310912E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 183( 5) ---------------------------------------
eigenvalue-minimisations : 172
total energy-change (2. order) :-0.2535538E-03 (-0.7071422E-06)
number of electron 53.9999980 magnetization 2.0000004
augmentation part 2.4563815 magnetization 0.0428338
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2460
2.3691 0.9884 0.9884 0.6383
free energy = -0.112169766560E+03 energy without entropy= -0.112175564465E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 183( 6) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1036682E-04 (-0.1432237E-06)
number of electron 53.9999980 magnetization 2.0000004
augmentation part 2.4563722 magnetization 0.0428347
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2812
2.4711 1.2729 1.2729 0.7532 0.6357
free energy = -0.112169776927E+03 energy without entropy= -0.112175574832E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 183( 7) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.3682142E-05 (-0.4954843E-07)
number of electron 53.9999980 magnetization 2.0000004
augmentation part 2.4563722 magnetization 0.0428347
free energy = -0.112169780609E+03 energy without entropy= -0.112175578514E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9748 2 -59.0077 3 -58.8450 4 -59.4749 5 -59.9446
6 -59.6776 7 -42.2316 8 -42.2378 9 -42.1770 10 -41.7808
11 -41.7016 12 -41.7929 13 -16.9100 14 -41.9630 15 -41.9749
16 -41.8958 17 -41.8901 18 -41.9809 19 -80.3543 20 -80.4934
21 -80.5181
E-fermi : -4.2476 XC(G=0): -0.2655 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5714 1.00000
2 -25.0228 1.00000
3 -24.8653 1.00000
4 -19.5738 1.00000
5 -17.1974 1.00000
6 -16.7827 1.00000
7 -16.5223 1.00000
8 -14.2569 1.00000
9 -12.9606 1.00000
10 -12.1199 1.00000
11 -11.8698 1.00000
12 -11.4898 1.00000
13 -11.0259 1.00000
14 -10.9358 1.00000
15 -10.8293 1.00000
16 -10.5217 1.00000
17 -10.3340 1.00000
18 -9.9506 1.00000
19 -9.2294 1.00000
20 -8.2960 1.00000
21 -7.5847 1.00000
22 -7.5343 1.00000
23 -7.4199 1.00000
24 -7.2532 1.00000
25 -6.8457 1.00000
26 -6.6748 1.00000
27 -6.4673 1.00000
28 -4.4160 1.00000
29 -1.4356 -0.00000
30 -0.5334 -0.00000
31 -0.2775 -0.00000
32 -0.1657 -0.00000
33 -0.0505 -0.00000
34 0.0371 -0.00000
35 0.1790 -0.00000
36 0.2111 -0.00000
37 0.2501 -0.00000
38 0.2903 -0.00000
39 0.3345 -0.00000
40 0.3636 -0.00000
41 0.3766 -0.00000
42 0.3984 -0.00000
43 0.4100 -0.00000
44 0.4702 -0.00000
45 0.5048 -0.00000
46 0.5186 -0.00000
47 0.5518 -0.00000
48 0.5826 -0.00000
49 0.6219 -0.00000
50 0.6514 -0.00000
51 0.6732 -0.00000
52 0.6923 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4552 1.00000
2 -24.9007 1.00000
3 -24.7612 1.00000
4 -19.5611 1.00000
5 -17.1612 1.00000
6 -16.7546 1.00000
7 -16.4952 1.00000
8 -14.2153 1.00000
9 -12.8806 1.00000
10 -12.0670 1.00000
11 -11.8323 1.00000
12 -11.4266 1.00000
13 -10.9577 1.00000
14 -10.8910 1.00000
15 -10.8025 1.00000
16 -10.4927 1.00000
17 -10.3130 1.00000
18 -9.9305 1.00000
19 -9.1593 1.00000
20 -8.0123 1.00000
21 -7.4957 1.00000
22 -7.2814 1.00000
23 -7.1772 1.00000
24 -6.8038 1.00000
25 -6.5745 1.00000
26 -6.4034 1.00000
27 -2.7728 -0.00000
28 -1.3591 -0.00000
29 -0.4721 -0.00000
30 -0.2108 -0.00000
31 -0.1193 -0.00000
32 0.0485 -0.00000
33 0.1058 -0.00000
34 0.2116 -0.00000
35 0.2850 -0.00000
36 0.3042 -0.00000
37 0.3718 -0.00000
38 0.3952 -0.00000
39 0.4419 -0.00000
40 0.4806 -0.00000
41 0.4857 -0.00000
42 0.5124 -0.00000
43 0.5209 -0.00000
44 0.5579 -0.00000
45 0.5684 -0.00000
46 0.6313 -0.00000
47 0.6523 -0.00000
48 0.6843 -0.00000
49 0.7169 -0.00000
50 0.7309 -0.00000
51 0.7435 -0.00000
52 0.7851 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.680 27.464 -0.000 -0.003 0.002 -0.001 -0.006 0.003
27.464 38.333 -0.001 -0.004 0.002 -0.001 -0.008 0.005
-0.000 -0.001 4.364 0.000 -0.000 8.142 0.000 -0.001
-0.003 -0.004 0.000 4.368 0.002 0.000 8.149 0.003
0.002 0.002 -0.000 0.002 4.364 -0.001 0.003 8.141
-0.001 -0.001 8.142 0.000 -0.001 15.199 0.000 -0.001
-0.006 -0.008 0.000 8.149 0.003 0.000 15.213 0.005
0.003 0.005 -0.001 0.003 8.141 -0.001 0.005 15.198
pseudopotential strength for first ion, spin component: 2
19.610 27.368 0.001 0.020 0.009 0.002 0.038 0.016
27.368 38.199 0.002 0.028 0.012 0.003 0.052 0.022
0.001 0.002 4.340 -0.001 -0.001 8.096 -0.002 -0.002
0.020 0.028 -0.001 4.329 -0.003 -0.002 8.077 -0.006
0.009 0.012 -0.001 -0.003 4.340 -0.002 -0.006 8.097
0.002 0.003 8.096 -0.002 -0.002 15.115 -0.003 -0.004
0.038 0.052 -0.002 8.077 -0.006 -0.003 15.079 -0.011
0.016 0.022 -0.002 -0.006 8.097 -0.004 -0.011 15.116
total augmentation occupancy for first ion, spin component: 1
10.182 -5.320 -0.051 2.953 0.869 0.031 -1.066 -0.311
-5.320 3.104 0.041 -1.979 -0.607 -0.023 0.629 0.189
-0.051 0.041 5.217 -0.404 -0.310 -1.685 0.151 0.136
2.953 -1.979 -0.404 3.107 -0.713 0.151 -0.818 0.287
0.869 -0.607 -0.310 -0.713 5.495 0.136 0.288 -1.795
0.031 -0.023 -1.685 0.151 0.136 0.568 -0.055 -0.054
-1.066 0.629 0.151 -0.818 0.288 -0.055 0.253 -0.105
-0.311 0.189 0.136 0.287 -1.795 -0.054 -0.105 0.612
total augmentation occupancy for first ion, spin component: 2
0.597 -0.405 0.011 0.040 0.007 -0.001 0.021 0.007
-0.405 0.376 -0.025 -0.308 -0.088 0.002 0.015 0.005
0.011 -0.025 0.110 0.027 0.008 -0.044 0.001 0.001
0.040 -0.308 0.027 0.627 0.153 0.002 -0.062 -0.006
0.007 -0.088 0.008 0.153 0.157 0.002 -0.004 -0.051
-0.001 0.002 -0.044 0.002 0.002 0.017 -0.001 -0.001
0.021 0.015 0.001 -0.062 -0.004 -0.001 0.009 -0.003
0.007 0.005 0.001 -0.006 -0.051 -0.001 -0.003 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1018.60186 2679.88748 632.07751 257.47731 -664.19297 -495.71439
Hartree 1614.66703 3123.28986 1503.67406 250.07291 -532.58057 -424.94481
E(xc) -214.85769 -214.20228 -215.24045 -0.15541 -0.22591 0.14903
Local -3195.77410 -6359.14128 -2715.70693 -506.83353 1184.97029 918.79715
n-local -88.36348 -89.44815 -94.67207 1.19737 -4.25573 -3.17279
augment 13.91973 14.19496 15.43166 -0.31827 1.29461 0.68235
Kinetic 847.82279 841.70844 870.14438 -1.46102 14.75275 4.02697
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0397201 -2.7668245 -3.3476848 -0.0206384 -0.2375194 -0.1764925
in kB -0.4058475 -0.3694120 -0.4469654 -0.0027555 -0.0317124 -0.0235644
external PRESSURE = -0.4074083 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.407E+02 0.547E+02 0.138E+03 -.420E+02 -.549E+02 -.138E+03 0.139E+01 0.158E+00 0.484E+00 -.300E-04 -.140E-02 0.404E-03
-.283E+02 -.653E+02 0.134E+03 0.283E+02 0.651E+02 -.134E+03 0.555E-01 0.205E+00 0.270E+00 -.574E-03 -.557E-03 0.389E-03
-.404E+02 -.204E+03 -.205E+02 0.403E+02 0.205E+03 0.210E+02 0.116E+00 -.527E+00 -.415E+00 0.224E-03 0.585E-04 -.112E-02
0.143E+03 0.143E+03 -.951E+02 -.149E+03 -.145E+03 0.984E+02 0.548E+01 0.240E+01 -.333E+01 0.537E-03 -.811E-03 0.254E-05
-.200E+03 -.217E+02 0.590E+02 0.204E+03 0.257E+02 -.614E+02 -.456E+01 -.408E+01 0.239E+01 -.843E-03 -.137E-02 0.131E-02
0.164E+03 -.149E+03 0.377E+02 -.168E+03 0.155E+03 -.400E+02 0.366E+01 -.539E+01 0.236E+01 -.121E-02 -.109E-03 -.218E-03
0.250E+02 -.662E+01 0.780E+02 -.280E+02 0.580E+01 -.827E+02 0.304E+01 0.829E+00 0.467E+01 -.236E-03 -.107E-03 0.635E-04
0.223E+02 -.708E+02 0.235E+02 -.253E+02 0.753E+02 -.257E+02 0.298E+01 -.440E+01 0.217E+01 -.529E-04 0.941E-04 -.158E-03
-.404E+02 -.417E+02 -.520E+02 0.433E+02 0.426E+02 0.566E+02 -.295E+01 -.953E+00 -.469E+01 0.169E-03 0.281E-04 0.284E-04
0.143E+01 0.750E+02 -.388E+02 -.137E+00 -.800E+02 0.412E+02 -.130E+01 0.500E+01 -.239E+01 0.842E-04 0.351E-04 -.513E-04
0.422E+02 -.125E+02 -.658E+02 -.441E+02 0.161E+02 0.698E+02 0.186E+01 -.355E+01 -.398E+01 0.107E-03 -.205E-03 -.510E-05
0.675E+02 0.344E+02 0.321E+02 -.716E+02 -.353E+02 -.358E+02 0.409E+01 0.827E+00 0.370E+01 0.144E-03 -.108E-03 0.480E-04
0.430E+01 0.428E-03 0.274E+00 -.430E+01 -.702E-03 -.274E+00 0.886E-03 0.455E-03 -.772E-04 0.182E-04 -.299E-05 0.395E-05
-.626E+02 0.287E+02 0.612E+02 0.654E+02 -.312E+02 -.654E+02 -.282E+01 0.246E+01 0.415E+01 -.779E-04 -.290E-03 0.165E-03
-.782E+02 -.203E+02 -.422E+02 0.820E+02 0.220E+02 0.460E+02 -.383E+01 -.168E+01 -.378E+01 -.915E-04 -.274E-03 0.171E-03
0.864E+02 -.731E+01 -.102E+01 -.918E+02 0.628E+01 0.147E+01 0.549E+01 0.105E+01 -.447E+00 -.116E-03 -.641E-04 -.308E-04
0.136E+02 -.736E+02 -.342E+02 -.124E+02 0.782E+02 0.371E+02 -.121E+01 -.468E+01 -.288E+01 -.273E-03 -.926E-04 -.141E-04
0.200E+02 -.304E+02 0.690E+02 -.188E+02 0.313E+02 -.743E+02 -.118E+01 -.914E+00 0.536E+01 -.235E-03 -.932E-04 -.120E-04
-.102E+03 0.216E+03 -.185E+02 0.133E+03 -.231E+03 0.190E+02 -.315E+02 0.154E+02 -.466E+00 -.654E-03 -.116E-02 -.788E-03
-.166E+03 0.145E+03 -.661E+02 0.177E+03 -.166E+03 0.866E+02 -.109E+02 0.211E+02 -.204E+02 -.642E-03 -.121E-02 0.138E-02
0.119E+03 -.255E+02 -.150E+03 -.118E+03 0.158E+02 0.181E+03 -.491E+00 0.976E+01 -.302E+02 -.195E-02 -.262E-02 0.304E-03
-----------------------------------------------------------------------------------------------
0.326E+02 -.330E+02 0.475E+02 0.284E-13 -.675E-13 -.114E-12 -.326E+02 0.330E+02 -.475E+02 -.571E-02 -.103E-01 0.187E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.86210 9.29975 10.09172 0.103546 0.038272 -0.018472
7.49877 11.81588 9.04343 -0.019232 -0.029643 0.009973
7.50939 13.02105 9.61973 0.059037 -0.004224 0.084136
4.59147 7.38182 11.54349 -0.006539 0.001605 -0.019290
8.27355 10.64119 9.56096 0.051037 -0.010955 -0.019062
4.11293 11.44952 10.30938 -0.006408 0.019276 -0.018573
6.90514 11.64615 8.13674 -0.000482 0.007568 0.010800
6.94232 13.85703 9.20986 -0.022078 0.056483 0.000378
8.08787 13.20729 10.53317 -0.033880 0.000869 -0.119708
4.84211 6.41704 12.00376 0.000095 -0.032436 0.015157
4.22984 8.07307 12.31977 -0.018759 0.012748 0.019676
3.78748 7.22386 10.80625 -0.026917 -0.019870 -0.012864
24.64159 9.99506 9.69511 0.000032 0.000203 -0.000658
8.82283 10.15864 8.73243 0.001418 -0.005229 0.008185
9.01660 10.97888 10.30282 -0.028267 -0.005164 0.008164
3.03452 11.24068 10.39714 0.013796 0.022739 0.002697
4.34884 12.36512 10.87465 0.001743 -0.023922 -0.022263
4.35504 11.62020 9.24639 -0.012907 -0.009161 0.030821
5.77747 7.88084 10.92615 0.038874 -0.011899 0.002231
7.47900 9.63686 10.20575 -0.060334 -0.012454 0.019960
4.84764 10.36105 10.86229 -0.033775 0.005191 0.018712
-----------------------------------------------------------------------------------
total drift: -0.008824 -0.000537 0.003542
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1697806090 eV
energy without entropy= -112.1755785143 energy(sigma->0) = -112.17171324
d Force = 0.1586378E-03[ 0.621E-05, 0.311E-03] d Energy = 0.1450624E-03 0.136E-04
d Force = 0.4037099E+00[ 0.406E+00, 0.401E+00] d Ewald = 0.4037103E+00-0.404E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 184( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.5649014E-03 (-0.1665927E-01)
number of electron 53.9999979 magnetization 2.0000004
augmentation part 2.4562172 magnetization 0.0427968
free energy = -0.112169212025E+03 energy without entropy= -0.112175009931E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 184( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.8278374E-03 (-0.3265645E-03)
number of electron 53.9999979 magnetization 2.0000004
augmentation part 2.4562100 magnetization 0.0427847
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0183
1.0183
free energy = -0.112170039863E+03 energy without entropy= -0.112175837768E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 184( 3) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2442028E-03 (-0.7403274E-05)
number of electron 53.9999978 magnetization 2.0000004
augmentation part 2.4562297 magnetization 0.0427779
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4652
0.8982 2.0323
free energy = -0.112170284066E+03 energy without entropy= -0.112176081971E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 184( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.1668098E-03 (-0.4790626E-05)
number of electron 53.9999978 magnetization 2.0000004
augmentation part 2.4562315 magnetization 0.0427819
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3008
2.2955 0.9319 0.6749
free energy = -0.112170117256E+03 energy without entropy= -0.112175915161E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 184( 5) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.2875206E-03 (-0.9206983E-06)
number of electron 53.9999979 magnetization 2.0000004
augmentation part 2.4562320 magnetization 0.0427759
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2695
2.3549 1.0404 1.0404 0.6424
free energy = -0.112170404776E+03 energy without entropy= -0.112176202682E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 184( 6) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.9865244E-05 (-0.2262046E-06)
number of electron 53.9999979 magnetization 2.0000004
augmentation part 2.4562320 magnetization 0.0427759
free energy = -0.112170414642E+03 energy without entropy= -0.112176212547E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9741 2 -59.0078 3 -58.8454 4 -59.4773 5 -59.9467
6 -59.6753 7 -42.2334 8 -42.2287 9 -42.1797 10 -41.7757
11 -41.6957 12 -41.7894 13 -16.8479 14 -41.9693 15 -41.9808
16 -41.8973 17 -41.8915 18 -41.9831 19 -80.3554 20 -80.4985
21 -80.5119
E-fermi : -4.2473 XC(G=0): -0.2666 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5708 1.00000
2 -25.0223 1.00000
3 -24.8638 1.00000
4 -19.5709 1.00000
5 -17.1972 1.00000
6 -16.7821 1.00000
7 -16.5214 1.00000
8 -14.2578 1.00000
9 -12.9606 1.00000
10 -12.1182 1.00000
11 -11.8689 1.00000
12 -11.4912 1.00000
13 -11.0261 1.00000
14 -10.9348 1.00000
15 -10.8269 1.00000
16 -10.5197 1.00000
17 -10.3311 1.00000
18 -9.9521 1.00000
19 -9.2294 1.00000
20 -8.2973 1.00000
21 -7.5829 1.00000
22 -7.5342 1.00000
23 -7.4222 1.00000
24 -7.2533 1.00000
25 -6.8436 1.00000
26 -6.6733 1.00000
27 -6.4694 1.00000
28 -4.4157 1.00000
29 -1.4349 -0.00000
30 -0.5330 -0.00000
31 -0.2803 -0.00000
32 -0.1679 -0.00000
33 -0.0527 -0.00000
34 0.0357 -0.00000
35 0.1764 -0.00000
36 0.2068 -0.00000
37 0.2467 -0.00000
38 0.2860 -0.00000
39 0.3294 -0.00000
40 0.3638 -0.00000
41 0.3730 -0.00000
42 0.3994 -0.00000
43 0.4127 -0.00000
44 0.4711 -0.00000
45 0.5028 -0.00000
46 0.5188 -0.00000
47 0.5506 -0.00000
48 0.5856 -0.00000
49 0.6222 -0.00000
50 0.6470 -0.00000
51 0.6698 -0.00000
52 0.6857 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4546 1.00000
2 -24.9003 1.00000
3 -24.7597 1.00000
4 -19.5581 1.00000
5 -17.1610 1.00000
6 -16.7540 1.00000
7 -16.4942 1.00000
8 -14.2163 1.00000
9 -12.8808 1.00000
10 -12.0649 1.00000
11 -11.8315 1.00000
12 -11.4278 1.00000
13 -10.9593 1.00000
14 -10.8887 1.00000
15 -10.8003 1.00000
16 -10.4906 1.00000
17 -10.3102 1.00000
18 -9.9321 1.00000
19 -9.1594 1.00000
20 -8.0133 1.00000
21 -7.4937 1.00000
22 -7.2840 1.00000
23 -7.1771 1.00000
24 -6.8014 1.00000
25 -6.5731 1.00000
26 -6.4060 1.00000
27 -2.7719 -0.00000
28 -1.3586 -0.00000
29 -0.4734 -0.00000
30 -0.2099 -0.00000
31 -0.1229 -0.00000
32 0.0466 -0.00000
33 0.1070 -0.00000
34 0.2116 -0.00000
35 0.2807 -0.00000
36 0.3045 -0.00000
37 0.3706 -0.00000
38 0.3945 -0.00000
39 0.4407 -0.00000
40 0.4810 -0.00000
41 0.4891 -0.00000
42 0.5129 -0.00000
43 0.5219 -0.00000
44 0.5585 -0.00000
45 0.5719 -0.00000
46 0.6297 -0.00000
47 0.6550 -0.00000
48 0.6804 -0.00000
49 0.7156 -0.00000
50 0.7346 -0.00000
51 0.7477 -0.00000
52 0.7857 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.680 27.464 -0.000 -0.003 0.002 -0.001 -0.006 0.003
27.464 38.333 -0.001 -0.004 0.002 -0.001 -0.008 0.005
-0.000 -0.001 4.364 -0.000 -0.000 8.142 -0.000 -0.001
-0.003 -0.004 -0.000 4.368 0.002 -0.000 8.149 0.003
0.002 0.002 -0.000 0.002 4.364 -0.001 0.003 8.141
-0.001 -0.001 8.142 -0.000 -0.001 15.199 -0.000 -0.001
-0.006 -0.008 -0.000 8.149 0.003 -0.000 15.213 0.005
0.003 0.005 -0.001 0.003 8.141 -0.001 0.005 15.198
pseudopotential strength for first ion, spin component: 2
19.610 27.368 0.001 0.020 0.009 0.002 0.038 0.016
27.368 38.199 0.002 0.028 0.012 0.003 0.052 0.022
0.001 0.002 4.340 -0.001 -0.001 8.096 -0.002 -0.002
0.020 0.028 -0.001 4.329 -0.003 -0.002 8.077 -0.006
0.009 0.012 -0.001 -0.003 4.340 -0.002 -0.006 8.097
0.002 0.003 8.096 -0.002 -0.002 15.115 -0.003 -0.004
0.038 0.052 -0.002 8.077 -0.006 -0.003 15.079 -0.011
0.016 0.022 -0.002 -0.006 8.097 -0.004 -0.011 15.116
total augmentation occupancy for first ion, spin component: 1
10.187 -5.323 -0.063 2.952 0.881 0.035 -1.066 -0.315
-5.323 3.105 0.048 -1.978 -0.614 -0.026 0.629 0.192
-0.063 0.048 5.216 -0.407 -0.302 -1.685 0.152 0.133
2.952 -1.978 -0.407 3.106 -0.711 0.152 -0.817 0.286
0.881 -0.614 -0.302 -0.711 5.504 0.133 0.287 -1.798
0.035 -0.026 -1.685 0.152 0.133 0.568 -0.056 -0.052
-1.066 0.629 0.152 -0.817 0.287 -0.056 0.253 -0.104
-0.315 0.192 0.133 0.286 -1.798 -0.052 -0.104 0.613
total augmentation occupancy for first ion, spin component: 2
0.597 -0.405 0.011 0.040 0.008 -0.001 0.021 0.007
-0.405 0.376 -0.025 -0.308 -0.088 0.002 0.015 0.005
0.011 -0.025 0.110 0.027 0.008 -0.044 0.001 0.001
0.040 -0.308 0.027 0.627 0.153 0.002 -0.062 -0.006
0.008 -0.088 0.008 0.153 0.157 0.002 -0.004 -0.051
-0.001 0.002 -0.044 0.002 0.002 0.017 -0.001 -0.001
0.021 0.015 0.001 -0.062 -0.004 -0.001 0.009 -0.003
0.007 0.005 0.001 -0.006 -0.051 -0.001 -0.003 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1019.17251 2680.02046 630.75214 258.88331 -664.23570 -495.18999
Hartree 1614.80612 3123.49285 1502.74703 250.70355 -532.50023 -424.56247
E(xc) -214.84941 -214.19528 -215.23667 -0.15294 -0.22599 0.14943
Local -3196.41365 -6359.53797 -2713.48635 -508.73882 1184.93324 917.88684
n-local -88.35123 -89.43846 -94.66082 1.20538 -4.26204 -3.17473
augment 13.92018 14.19815 15.43231 -0.32191 1.29453 0.68483
Kinetic 847.71606 841.68702 870.14821 -1.54721 14.75038 4.03770
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0552769 -2.8290818 -3.3599925 0.0313688 -0.2457989 -0.1683837
in kB -0.4079246 -0.3777242 -0.4486087 0.0041882 -0.0328178 -0.0224817
external PRESSURE = -0.4114192 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.408E+02 0.544E+02 0.138E+03 -.421E+02 -.546E+02 -.138E+03 0.136E+01 0.178E+00 0.484E+00 0.777E-03 -.795E-03 -.178E-03
-.282E+02 -.653E+02 0.133E+03 0.281E+02 0.650E+02 -.134E+03 0.634E-01 0.228E+00 0.267E+00 0.126E-02 -.101E-02 0.384E-03
-.405E+02 -.204E+03 -.202E+02 0.405E+02 0.205E+03 0.207E+02 0.101E+00 -.531E+00 -.425E+00 0.327E-02 0.563E-03 -.899E-03
0.143E+03 0.143E+03 -.952E+02 -.149E+03 -.145E+03 0.985E+02 0.548E+01 0.240E+01 -.333E+01 0.116E-02 -.112E-02 -.396E-03
-.200E+03 -.216E+02 0.588E+02 0.204E+03 0.257E+02 -.612E+02 -.459E+01 -.407E+01 0.239E+01 0.167E-02 0.145E-03 0.559E-03
0.164E+03 -.149E+03 0.376E+02 -.168E+03 0.155E+03 -.400E+02 0.365E+01 -.540E+01 0.236E+01 -.278E-03 -.337E-03 -.215E-03
0.251E+02 -.661E+01 0.780E+02 -.282E+02 0.578E+01 -.826E+02 0.305E+01 0.830E+00 0.467E+01 0.720E-04 -.131E-03 -.719E-04
0.223E+02 -.707E+02 0.236E+02 -.253E+02 0.751E+02 -.257E+02 0.298E+01 -.438E+01 0.217E+01 0.356E-03 0.227E-03 -.222E-03
-.405E+02 -.417E+02 -.519E+02 0.435E+02 0.427E+02 0.564E+02 -.297E+01 -.965E+00 -.469E+01 0.577E-03 -.478E-04 -.140E-03
0.133E+01 0.749E+02 -.388E+02 -.309E-01 -.799E+02 0.412E+02 -.130E+01 0.499E+01 -.239E+01 0.224E-03 -.247E-03 0.333E-04
0.422E+02 -.125E+02 -.658E+02 -.441E+02 0.160E+02 0.697E+02 0.186E+01 -.354E+01 -.397E+01 0.138E-03 -.844E-04 0.215E-03
0.675E+02 0.345E+02 0.320E+02 -.716E+02 -.354E+02 -.357E+02 0.409E+01 0.834E+00 0.369E+01 0.535E-04 -.200E-03 -.208E-03
0.430E+01 0.354E-03 0.274E+00 -.430E+01 -.633E-03 -.274E+00 0.880E-03 0.454E-03 -.851E-04 -.180E-04 -.123E-06 -.252E-06
-.626E+02 0.287E+02 0.612E+02 0.654E+02 -.312E+02 -.653E+02 -.282E+01 0.245E+01 0.416E+01 0.183E-03 -.770E-04 0.175E-03
-.782E+02 -.203E+02 -.423E+02 0.820E+02 0.220E+02 0.461E+02 -.383E+01 -.169E+01 -.379E+01 0.138E-03 -.115E-03 -.755E-04
0.864E+02 -.742E+01 -.109E+01 -.918E+02 0.640E+01 0.155E+01 0.550E+01 0.104E+01 -.454E+00 0.213E-04 -.116E-04 -.111E-03
0.134E+02 -.736E+02 -.341E+02 -.122E+02 0.783E+02 0.370E+02 -.122E+01 -.468E+01 -.288E+01 -.119E-03 -.484E-04 -.746E-04
0.200E+02 -.303E+02 0.690E+02 -.189E+02 0.312E+02 -.744E+02 -.118E+01 -.903E+00 0.537E+01 -.103E-04 0.725E-05 -.774E-04
-.101E+03 0.216E+03 -.182E+02 0.133E+03 -.231E+03 0.186E+02 -.315E+02 0.154E+02 -.421E+00 0.144E-02 -.541E-03 -.319E-02
-.166E+03 0.145E+03 -.662E+02 0.177E+03 -.166E+03 0.867E+02 -.109E+02 0.211E+02 -.204E+02 -.520E-03 0.142E-03 0.771E-03
0.119E+03 -.254E+02 -.150E+03 -.119E+03 0.156E+02 0.181E+03 -.395E+00 0.983E+01 -.302E+02 -.289E-02 -.261E-02 0.357E-03
-----------------------------------------------------------------------------------------------
0.325E+02 -.331E+02 0.475E+02 -.284E-13 -.142E-13 0.171E-12 -.325E+02 0.331E+02 -.475E+02 0.750E-02 -.630E-02 -.336E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.86178 9.30011 10.09119 0.072749 0.051541 -0.014407
7.49866 11.81527 9.04478 -0.005067 0.007568 0.023541
7.51173 13.02228 9.61846 0.035789 -0.013020 0.052194
4.59168 7.38097 11.54273 -0.014505 -0.003438 -0.005195
8.27409 10.64084 9.56259 0.020634 0.011515 -0.025193
4.11189 11.44979 10.30938 0.005401 -0.001369 -0.009809
6.90355 11.64524 8.13937 -0.005264 0.001654 0.007406
6.94312 13.85793 9.20740 -0.002909 0.032052 0.013643
8.09265 13.21051 10.52956 -0.031320 0.002318 -0.110959
4.84399 6.41638 12.00388 -0.004040 -0.016924 0.006364
4.22926 8.07225 12.31959 -0.009586 0.001903 0.002672
3.78671 7.22123 10.80628 -0.014309 -0.016547 -0.005936
24.64155 9.99513 9.69510 -0.000079 0.000123 -0.000672
8.82365 10.15927 8.73418 0.007212 -0.015526 0.003142
9.01584 10.97920 10.30486 -0.019209 -0.006136 0.016238
3.03342 11.24296 10.39838 0.007540 0.020476 0.003914
4.35013 12.36503 10.87377 0.003709 -0.017383 -0.020751
4.35322 11.61835 9.24611 -0.010664 -0.005941 0.025563
5.77680 7.88088 10.92427 0.032050 -0.024265 0.009689
7.47768 9.63767 10.20619 -0.036675 -0.017714 0.025546
4.84511 10.35969 10.86291 -0.031456 0.009112 0.003010
-----------------------------------------------------------------------------------
total drift: -0.006413 0.001101 0.003387
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1704146417 eV
energy without entropy= -112.1762125470 energy(sigma->0) = -112.17234728
d Force = 0.6620102E-03[ 0.548E-03, 0.777E-03] d Energy = 0.6340327E-03 0.280E-04
d Force = 0.6217268E+00[ 0.626E+00, 0.618E+00] d Ewald = 0.6217274E+00-0.626E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000634 1 .order -0.000662 -0.000777 -0.000548
(g-gl).g = 0.302E-02 g.g = 0.303E-02 gl.gl = 0.224E-02
g(Force) = 0.303E-02 g(Stress)= 0.000E+00 ortho = 0.194E-04
gamma = 1.34915
trial = 0.25386
opt step = 0.86082 (harmonic = 0.86082) maximal distance =0.01622494
next E = -112.171097 (d E = -0.00132)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 185( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.3317606E-02 (-0.9519917E-01)
number of electron 53.9999975 magnetization 2.0000004
augmentation part 2.4558017 magnetization 0.0426856
free energy = -0.112167087171E+03 energy without entropy= -0.112172885076E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 185( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2835836E-02 (-0.1864925E-02)
number of electron 53.9999975 magnetization 2.0000004
augmentation part 2.4558794 magnetization 0.0426552
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0190
1.0190
free energy = -0.112169923007E+03 energy without entropy= -0.112175720912E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 185( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.6376532E-03 (-0.4212324E-04)
number of electron 53.9999975 magnetization 2.0000004
augmentation part 2.4558762 magnetization 0.0426449
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4631
0.9013 2.0249
free energy = -0.112170560660E+03 energy without entropy= -0.112176358565E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 185( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.3899633E-03 (-0.2662531E-04)
number of electron 53.9999975 magnetization 2.0000004
augmentation part 2.4558509 magnetization 0.0426537
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3031
2.2930 0.9385 0.6776
free energy = -0.112170170697E+03 energy without entropy= -0.112175968602E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 185( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.7557239E-03 (-0.5796854E-05)
number of electron 53.9999975 magnetization 2.0000004
augmentation part 2.4558590 magnetization 0.0426371
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2603
2.3592 1.0200 1.0200 0.6422
free energy = -0.112170926421E+03 energy without entropy= -0.112176724326E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 185( 6) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.3225363E-04 (-0.8219958E-06)
number of electron 53.9999975 magnetization 2.0000004
augmentation part 2.4559030 magnetization 0.0426302
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2665
2.4443 1.2365 1.2365 0.7710 0.6440
free energy = -0.112170958674E+03 energy without entropy= -0.112176756580E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 185( 7) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.2685620E-04 (-0.2466613E-06)
number of electron 53.9999975 magnetization 2.0000004
augmentation part 2.4559023 magnetization 0.0426318
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2578
2.4735 1.3939 1.3939 0.8315 0.8315 0.6226
free energy = -0.112170985530E+03 energy without entropy= -0.112176783436E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 185( 8) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.8634947E-05 (-0.9810268E-07)
number of electron 53.9999975 magnetization 2.0000004
augmentation part 2.4559023 magnetization 0.0426318
free energy = -0.112170994165E+03 energy without entropy= -0.112176792071E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9724 2 -59.0082 3 -58.8470 4 -59.4811 5 -59.9532
6 -59.6692 7 -42.2387 8 -42.2079 9 -42.1873 10 -41.7620
11 -41.6800 12 -41.7792 13 -17.6725 14 -41.9859 15 -41.9967
16 -41.8997 17 -41.8936 18 -41.9871 19 -80.3574 20 -80.5079
21 -80.4983
E-fermi : -4.2462 XC(G=0): -0.2696 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5694 1.00000
2 -25.0209 1.00000
3 -24.8581 1.00000
4 -19.5644 1.00000
5 -17.1964 1.00000
6 -16.7801 1.00000
7 -16.5185 1.00000
8 -14.2605 1.00000
9 -12.9604 1.00000
10 -12.1141 1.00000
11 -11.8670 1.00000
12 -11.4942 1.00000
13 -11.0270 1.00000
14 -10.9314 1.00000
15 -10.8202 1.00000
16 -10.5140 1.00000
17 -10.3225 1.00000
18 -9.9559 1.00000
19 -9.2295 1.00000
20 -8.3002 1.00000
21 -7.5780 1.00000
22 -7.5339 1.00000
23 -7.4279 1.00000
24 -7.2522 1.00000
25 -6.8386 1.00000
26 -6.6691 1.00000
27 -6.4735 1.00000
28 -4.4146 1.00000
29 -1.4341 -0.00000
30 -0.5315 -0.00000
31 -0.2795 -0.00000
32 -0.1735 -0.00000
33 -0.0535 -0.00000
34 0.0325 -0.00000
35 0.1736 -0.00000
36 0.2035 -0.00000
37 0.2427 -0.00000
38 0.2819 -0.00000
39 0.3232 -0.00000
40 0.3641 -0.00000
41 0.3707 -0.00000
42 0.3963 -0.00000
43 0.4132 -0.00000
44 0.4681 -0.00000
45 0.4956 -0.00000
46 0.5184 -0.00000
47 0.5483 -0.00000
48 0.5844 -0.00000
49 0.6191 -0.00000
50 0.6425 -0.00000
51 0.6648 -0.00000
52 0.6776 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4532 1.00000
2 -24.8995 1.00000
3 -24.7537 1.00000
4 -19.5516 1.00000
5 -17.1602 1.00000
6 -16.7521 1.00000
7 -16.4912 1.00000
8 -14.2189 1.00000
9 -12.8811 1.00000
10 -12.0598 1.00000
11 -11.8299 1.00000
12 -11.4303 1.00000
13 -10.9635 1.00000
14 -10.8820 1.00000
15 -10.7943 1.00000
16 -10.4846 1.00000
17 -10.3019 1.00000
18 -9.9362 1.00000
19 -9.1601 1.00000
20 -8.0155 1.00000
21 -7.4883 1.00000
22 -7.2908 1.00000
23 -7.1754 1.00000
24 -6.7959 1.00000
25 -6.5694 1.00000
26 -6.4112 1.00000
27 -2.7695 -0.00000
28 -1.3583 -0.00000
29 -0.4730 -0.00000
30 -0.2065 -0.00000
31 -0.1302 -0.00000
32 0.0457 -0.00000
33 0.1059 -0.00000
34 0.2098 -0.00000
35 0.2761 -0.00000
36 0.3022 -0.00000
37 0.3686 -0.00000
38 0.3935 -0.00000
39 0.4408 -0.00000
40 0.4780 -0.00000
41 0.4883 -0.00000
42 0.5100 -0.00000
43 0.5199 -0.00000
44 0.5547 -0.00000
45 0.5722 -0.00000
46 0.6276 -0.00000
47 0.6537 -0.00000
48 0.6767 -0.00000
49 0.7114 -0.00000
50 0.7356 -0.00000
51 0.7517 -0.00000
52 0.7855 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.680 27.464 -0.000 -0.003 0.002 -0.001 -0.006 0.004
27.464 38.333 -0.001 -0.005 0.003 -0.001 -0.008 0.005
-0.000 -0.001 4.364 -0.000 -0.000 8.142 -0.000 -0.001
-0.003 -0.005 -0.000 4.368 0.002 -0.000 8.149 0.003
0.002 0.003 -0.000 0.002 4.364 -0.001 0.003 8.141
-0.001 -0.001 8.142 -0.000 -0.001 15.199 -0.000 -0.001
-0.006 -0.008 -0.000 8.149 0.003 -0.000 15.213 0.005
0.004 0.005 -0.001 0.003 8.141 -0.001 0.005 15.198
pseudopotential strength for first ion, spin component: 2
19.610 27.368 0.001 0.020 0.009 0.002 0.037 0.016
27.368 38.199 0.002 0.028 0.012 0.003 0.052 0.023
0.001 0.002 4.340 -0.001 -0.001 8.096 -0.002 -0.002
0.020 0.028 -0.001 4.329 -0.003 -0.002 8.076 -0.006
0.009 0.012 -0.001 -0.003 4.340 -0.002 -0.006 8.097
0.002 0.003 8.096 -0.002 -0.002 15.115 -0.003 -0.003
0.037 0.052 -0.002 8.076 -0.006 -0.003 15.079 -0.011
0.016 0.023 -0.002 -0.006 8.097 -0.003 -0.011 15.116
total augmentation occupancy for first ion, spin component: 1
10.199 -5.331 -0.091 2.951 0.908 0.046 -1.065 -0.325
-5.331 3.110 0.066 -1.977 -0.631 -0.032 0.628 0.198
-0.091 0.066 5.212 -0.416 -0.284 -1.683 0.155 0.126
2.951 -1.977 -0.416 3.105 -0.705 0.155 -0.817 0.284
0.908 -0.631 -0.284 -0.705 5.524 0.126 0.285 -1.806
0.046 -0.032 -1.683 0.155 0.126 0.567 -0.057 -0.050
-1.065 0.628 0.155 -0.817 0.285 -0.057 0.253 -0.104
-0.325 0.198 0.126 0.284 -1.806 -0.050 -0.104 0.616
total augmentation occupancy for first ion, spin component: 2
0.598 -0.405 0.010 0.040 0.008 -0.001 0.021 0.007
-0.405 0.376 -0.024 -0.308 -0.088 0.002 0.015 0.005
0.010 -0.024 0.110 0.025 0.007 -0.044 0.001 0.001
0.040 -0.308 0.025 0.627 0.152 0.002 -0.062 -0.006
0.008 -0.088 0.007 0.152 0.157 0.002 -0.004 -0.051
-0.001 0.002 -0.044 0.002 0.002 0.017 -0.001 -0.001
0.021 0.015 0.001 -0.062 -0.004 -0.001 0.009 -0.003
0.007 0.005 0.001 -0.006 -0.051 -0.001 -0.003 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1020.54178 2680.30375 627.58153 262.25045 -664.34317 -493.94774
Hartree 1615.12916 3123.94569 1500.52563 252.21086 -532.30405 -423.65048
E(xc) -214.82907 -214.17805 -215.22707 -0.14707 -0.22624 0.15030
Local -3197.93792 -6360.42244 -2708.17404 -513.29748 1184.84419 915.72246
n-local -88.32501 -89.41432 -94.62626 1.22735 -4.27968 -3.17940
augment 13.92099 14.20531 15.43385 -0.33042 1.29435 0.69072
Kinetic 847.45185 841.62823 870.14635 -1.75269 14.74507 4.06099
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1040754 -2.9876910 -3.3958541 0.1609918 -0.2695300 -0.1531519
in kB -0.4144399 -0.3989009 -0.4533967 0.0214948 -0.0359862 -0.0204480
external PRESSURE = -0.4222458 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.410E+02 0.537E+02 0.138E+03 -.422E+02 -.539E+02 -.138E+03 0.128E+01 0.228E+00 0.482E+00 0.277E-02 -.822E-03 -.456E-03
-.277E+02 -.652E+02 0.133E+03 0.276E+02 0.651E+02 -.133E+03 0.853E-01 0.280E+00 0.259E+00 0.153E-02 -.182E-03 0.322E-03
-.409E+02 -.204E+03 -.195E+02 0.408E+02 0.205E+03 0.199E+02 0.652E-01 -.536E+00 -.446E+00 0.233E-02 -.609E-03 -.680E-03
0.143E+03 0.143E+03 -.952E+02 -.149E+03 -.145E+03 0.986E+02 0.547E+01 0.240E+01 -.332E+01 0.188E-02 -.967E-03 -.299E-03
-.200E+03 -.215E+02 0.583E+02 0.205E+03 0.256E+02 -.607E+02 -.466E+01 -.405E+01 0.238E+01 0.153E-02 -.663E-03 0.638E-03
0.163E+03 -.149E+03 0.376E+02 -.167E+03 0.155E+03 -.399E+02 0.362E+01 -.541E+01 0.235E+01 0.364E-03 0.641E-03 -.107E-02
0.253E+02 -.659E+01 0.779E+02 -.284E+02 0.575E+01 -.825E+02 0.308E+01 0.832E+00 0.466E+01 0.417E-03 -.375E-04 0.175E-03
0.224E+02 -.704E+02 0.237E+02 -.253E+02 0.748E+02 -.258E+02 0.298E+01 -.434E+01 0.216E+01 0.469E-03 -.120E-03 -.788E-04
-.409E+02 -.419E+02 -.515E+02 0.439E+02 0.429E+02 0.561E+02 -.301E+01 -.992E+00 -.467E+01 0.465E-03 -.172E-03 -.259E-03
0.108E+01 0.748E+02 -.389E+02 0.221E+00 -.797E+02 0.413E+02 -.132E+01 0.496E+01 -.239E+01 0.347E-03 -.948E-04 -.390E-04
0.422E+02 -.123E+02 -.657E+02 -.440E+02 0.158E+02 0.696E+02 0.186E+01 -.352E+01 -.396E+01 0.362E-03 -.304E-03 0.326E-04
0.674E+02 0.347E+02 0.318E+02 -.715E+02 -.356E+02 -.355E+02 0.409E+01 0.853E+00 0.366E+01 0.298E-03 -.235E-03 -.501E-04
0.430E+01 0.179E-03 0.274E+00 -.430E+01 -.467E-03 -.274E+00 0.858E-03 0.450E-03 -.990E-04 -.459E-04 0.138E-05 -.340E-05
-.627E+02 0.286E+02 0.611E+02 0.656E+02 -.311E+02 -.653E+02 -.284E+01 0.245E+01 0.418E+01 0.321E-03 -.178E-03 0.166E-03
-.781E+02 -.204E+02 -.425E+02 0.819E+02 0.221E+02 0.463E+02 -.382E+01 -.171E+01 -.381E+01 0.332E-03 -.171E-03 0.514E-04
0.863E+02 -.771E+01 -.128E+01 -.919E+02 0.671E+01 0.175E+01 0.551E+01 0.102E+01 -.470E+00 -.226E-03 0.997E-04 -.194E-03
0.131E+02 -.736E+02 -.340E+02 -.118E+02 0.783E+02 0.369E+02 -.125E+01 -.468E+01 -.288E+01 0.153E-03 0.277E-03 -.663E-04
0.201E+02 -.301E+02 0.691E+02 -.189E+02 0.310E+02 -.745E+02 -.117E+01 -.878E+00 0.538E+01 0.223E-03 0.112E-03 -.417E-03
-.101E+03 0.216E+03 -.174E+02 0.133E+03 -.231E+03 0.177E+02 -.314E+02 0.154E+02 -.319E+00 0.324E-02 -.990E-03 -.562E-03
-.166E+03 0.144E+03 -.664E+02 0.176E+03 -.166E+03 0.869E+02 -.107E+02 0.210E+02 -.205E+02 0.315E-02 -.929E-03 0.306E-03
0.120E+03 -.251E+02 -.150E+03 -.120E+03 0.151E+02 0.180E+03 -.167E+00 0.999E+01 -.302E+02 0.234E-02 -.156E-02 -.793E-03
-----------------------------------------------------------------------------------------------
0.323E+02 -.333E+02 0.474E+02 0.000E+00 0.355E-14 -.284E-13 -.324E+02 0.333E+02 -.474E+02 0.222E-01 -.691E-02 -.328E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.86101 9.30098 10.08995 -0.002591 0.082537 -0.003992
7.49840 11.81381 9.04800 0.031945 0.095276 0.054903
7.51733 13.02522 9.61542 -0.019130 -0.030319 -0.022465
4.59217 7.37894 11.54091 -0.036549 -0.017321 0.031400
8.27540 10.64000 9.56648 -0.053602 0.064128 -0.041358
4.10938 11.45043 10.30940 0.034043 -0.050709 0.012252
6.89975 11.64308 8.14565 -0.016610 -0.012508 -0.000243
6.94505 13.86011 9.20152 0.042969 -0.025160 0.045273
8.10409 13.21819 10.52094 -0.025661 0.005666 -0.091392
4.84846 6.41480 12.00416 -0.013768 0.019676 -0.014425
4.22787 8.07030 12.31916 0.012193 -0.023499 -0.037281
3.78488 7.21493 10.80636 0.015723 -0.008299 0.010437
24.64147 9.99530 9.69505 -0.000254 -0.000072 -0.000533
8.82562 10.16077 8.73837 0.021142 -0.040074 -0.008697
9.01402 10.97997 10.30976 0.002096 -0.008539 0.035123
3.03080 11.24842 10.40133 -0.006161 0.015423 0.006896
4.35320 12.36483 10.87167 0.008545 -0.002516 -0.017452
4.34885 11.61393 9.24546 -0.005639 0.001635 0.013740
5.77519 7.88097 10.91977 0.015253 -0.053422 0.024314
7.47452 9.63961 10.20723 0.021301 -0.031297 0.038933
4.83906 10.35642 10.86438 -0.025246 0.019395 -0.035434
-----------------------------------------------------------------------------------
total drift: -0.002553 0.004939 -0.000424
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1709941654 eV
energy without entropy= -112.1767920707 energy(sigma->0) = -112.17292680
d Force = 0.6584188E-03[ 0.774E-05, 0.131E-02] d Energy = 0.5795237E-03 0.789E-04
d Force = 0.1517932E+01[ 0.154E+01, 0.150E+01] d Ewald = 0.1517941E+01-0.927E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 186( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.9904653E-03 (-0.2957050E-01)
number of electron 53.9999974 magnetization 2.0000004
augmentation part 2.4557074 magnetization 0.0426573
free energy = -0.112169995065E+03 energy without entropy= -0.112175792970E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 186( 2) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1252310E-02 (-0.5833572E-03)
number of electron 53.9999974 magnetization 2.0000004
augmentation part 2.4555661 magnetization 0.0426486
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0387
1.0387
free energy = -0.112171247375E+03 energy without entropy= -0.112177045280E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 186( 3) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.3147875E-03 (-0.1507807E-04)
number of electron 53.9999974 magnetization 2.0000004
augmentation part 2.4557198 magnetization 0.0426302
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4782
0.8978 2.0586
free energy = -0.112171562162E+03 energy without entropy= -0.112177360068E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 186( 4) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) : 0.1967596E-03 (-0.1019128E-04)
number of electron 53.9999974 magnetization 2.0000004
augmentation part 2.4557046 magnetization 0.0426383
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2940
2.2685 0.8963 0.7171
free energy = -0.112171365403E+03 energy without entropy= -0.112177163308E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 186( 5) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3678788E-03 (-0.1694299E-05)
number of electron 53.9999974 magnetization 2.0000004
augmentation part 2.4556855 magnetization 0.0426314
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3068
2.3804 1.0928 1.0928 0.6611
free energy = -0.112171733281E+03 energy without entropy= -0.112177531187E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 186( 6) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.2190105E-04 (-0.1243294E-05)
number of electron 53.9999974 magnetization 2.0000004
augmentation part 2.4556701 magnetization 0.0426305
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2095
2.4442 1.1411 1.1411 0.6605 0.6605
free energy = -0.112171755183E+03 energy without entropy= -0.112177553088E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 186( 7) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1830346E-04 (-0.1616189E-06)
number of electron 53.9999974 magnetization 2.0000004
augmentation part 2.4556821 magnetization 0.0426313
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2182
2.4222 1.2018 1.2018 0.9236 0.9236 0.6364
free energy = -0.112171773486E+03 energy without entropy= -0.112177571391E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 186( 8) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.8554027E-05 (-0.1666734E-06)
number of electron 53.9999974 magnetization 2.0000004
augmentation part 2.4556821 magnetization 0.0426313
free energy = -0.112171782040E+03 energy without entropy= -0.112177579945E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9731 2 -59.0109 3 -58.8472 4 -59.4772 5 -59.9588
6 -59.6663 7 -42.2294 8 -42.2054 9 -42.1983 10 -41.7579
11 -41.6786 12 -41.7741 13 -17.3162 14 -41.9894 15 -41.9958
16 -41.8954 17 -41.8904 18 -41.9883 19 -80.3490 20 -80.5141
21 -80.4989
E-fermi : -4.2472 XC(G=0): -0.2678 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5678 1.00000
2 -25.0251 1.00000
3 -24.8487 1.00000
4 -19.5748 1.00000
5 -17.1962 1.00000
6 -16.7802 1.00000
7 -16.5165 1.00000
8 -14.2616 1.00000
9 -12.9592 1.00000
10 -12.1174 1.00000
11 -11.8669 1.00000
12 -11.4934 1.00000
13 -11.0275 1.00000
14 -10.9318 1.00000
15 -10.8187 1.00000
16 -10.5092 1.00000
17 -10.3160 1.00000
18 -9.9627 1.00000
19 -9.2273 1.00000
20 -8.2993 1.00000
21 -7.5780 1.00000
22 -7.5336 1.00000
23 -7.4310 1.00000
24 -7.2493 1.00000
25 -6.8434 1.00000
26 -6.6669 1.00000
27 -6.4773 1.00000
28 -4.4156 1.00000
29 -1.4293 -0.00000
30 -0.5298 -0.00000
31 -0.2785 -0.00000
32 -0.1718 -0.00000
33 -0.0547 -0.00000
34 0.0336 -0.00000
35 0.1725 -0.00000
36 0.2037 -0.00000
37 0.2464 -0.00000
38 0.2817 -0.00000
39 0.3222 -0.00000
40 0.3663 -0.00000
41 0.3713 -0.00000
42 0.3964 -0.00000
43 0.4122 -0.00000
44 0.4685 -0.00000
45 0.4982 -0.00000
46 0.5192 -0.00000
47 0.5483 -0.00000
48 0.5899 -0.00000
49 0.6150 -0.00000
50 0.6448 -0.00000
51 0.6621 -0.00000
52 0.6779 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4512 1.00000
2 -24.9037 1.00000
3 -24.7447 1.00000
4 -19.5619 1.00000
5 -17.1601 1.00000
6 -16.7521 1.00000
7 -16.4892 1.00000
8 -14.2199 1.00000
9 -12.8800 1.00000
10 -12.0629 1.00000
11 -11.8299 1.00000
12 -11.4293 1.00000
13 -10.9662 1.00000
14 -10.8800 1.00000
15 -10.7933 1.00000
16 -10.4799 1.00000
17 -10.2954 1.00000
18 -9.9429 1.00000
19 -9.1568 1.00000
20 -8.0163 1.00000
21 -7.4870 1.00000
22 -7.2951 1.00000
23 -7.1724 1.00000
24 -6.8020 1.00000
25 -6.5655 1.00000
26 -6.4151 1.00000
27 -2.7704 -0.00000
28 -1.3537 -0.00000
29 -0.4720 -0.00000
30 -0.2046 -0.00000
31 -0.1294 -0.00000
32 0.0466 -0.00000
33 0.1082 -0.00000
34 0.2105 -0.00000
35 0.2794 -0.00000
36 0.3044 -0.00000
37 0.3721 -0.00000
38 0.4004 -0.00000
39 0.4461 -0.00000
40 0.4791 -0.00000
41 0.4903 -0.00000
42 0.5124 -0.00000
43 0.5222 -0.00000
44 0.5554 -0.00000
45 0.5727 -0.00000
46 0.6326 -0.00000
47 0.6564 -0.00000
48 0.6816 -0.00000
49 0.7112 -0.00000
50 0.7381 -0.00000
51 0.7540 -0.00000
52 0.7868 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.680 27.464 -0.000 -0.003 0.002 -0.001 -0.006 0.004
27.464 38.333 -0.000 -0.005 0.003 -0.001 -0.008 0.006
-0.000 -0.000 4.364 -0.000 -0.000 8.142 -0.000 -0.001
-0.003 -0.005 -0.000 4.368 0.002 -0.000 8.149 0.003
0.002 0.003 -0.000 0.002 4.364 -0.001 0.003 8.141
-0.001 -0.001 8.142 -0.000 -0.001 15.199 -0.000 -0.001
-0.006 -0.008 -0.000 8.149 0.003 -0.000 15.213 0.006
0.004 0.006 -0.001 0.003 8.141 -0.001 0.006 15.198
pseudopotential strength for first ion, spin component: 2
19.610 27.368 0.001 0.020 0.009 0.002 0.037 0.017
27.368 38.199 0.002 0.028 0.012 0.003 0.052 0.023
0.001 0.002 4.340 -0.001 -0.001 8.096 -0.002 -0.002
0.020 0.028 -0.001 4.329 -0.003 -0.002 8.076 -0.006
0.009 0.012 -0.001 -0.003 4.340 -0.002 -0.006 8.097
0.002 0.003 8.096 -0.002 -0.002 15.115 -0.003 -0.003
0.037 0.052 -0.002 8.076 -0.006 -0.003 15.078 -0.011
0.017 0.023 -0.002 -0.006 8.097 -0.003 -0.011 15.116
total augmentation occupancy for first ion, spin component: 1
10.188 -5.325 -0.084 2.942 0.919 0.043 -1.062 -0.330
-5.325 3.106 0.063 -1.972 -0.637 -0.031 0.626 0.201
-0.084 0.063 5.193 -0.408 -0.282 -1.676 0.152 0.125
2.942 -1.972 -0.408 3.096 -0.703 0.152 -0.814 0.282
0.919 -0.637 -0.282 -0.703 5.539 0.125 0.284 -1.812
0.043 -0.031 -1.676 0.152 0.125 0.565 -0.056 -0.049
-1.062 0.626 0.152 -0.814 0.284 -0.056 0.252 -0.103
-0.330 0.201 0.125 0.282 -1.812 -0.049 -0.103 0.618
total augmentation occupancy for first ion, spin component: 2
0.598 -0.405 0.011 0.040 0.009 -0.001 0.021 0.007
-0.405 0.376 -0.023 -0.308 -0.089 0.002 0.015 0.005
0.011 -0.023 0.109 0.024 0.007 -0.044 0.001 0.001
0.040 -0.308 0.024 0.627 0.152 0.002 -0.062 -0.006
0.009 -0.089 0.007 0.152 0.157 0.002 -0.004 -0.051
-0.001 0.002 -0.044 0.002 0.002 0.017 -0.001 -0.001
0.021 0.015 0.001 -0.062 -0.004 -0.001 0.009 -0.003
0.007 0.005 0.001 -0.006 -0.051 -0.001 -0.003 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1021.19096 2681.21666 625.31082 263.16178 -664.23846 -492.97466
Hartree 1615.30273 3124.44885 1499.12769 252.88796 -532.30975 -422.99319
E(xc) -214.82903 -214.17424 -215.23207 -0.14579 -0.22732 0.15137
Local -3198.72737 -6361.74518 -2704.62274 -514.87342 1184.79723 914.11439
n-local -88.29712 -89.43966 -94.63079 1.23080 -4.26476 -3.18426
augment 13.91484 14.20182 15.43154 -0.33029 1.29421 0.69322
Kinetic 847.39490 841.59455 870.27315 -1.77090 14.74593 4.07789
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1059366 -2.9530602 -3.3982488 0.1601501 -0.2029180 -0.1152591
in kB -0.4146884 -0.3942772 -0.4537164 0.0213824 -0.0270926 -0.0153888
external PRESSURE = -0.4208940 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.410E+02 0.536E+02 0.138E+03 -.423E+02 -.537E+02 -.138E+03 0.121E+01 0.172E+00 0.522E+00 0.162E-02 0.156E-02 -.440E-03
-.275E+02 -.650E+02 0.132E+03 0.274E+02 0.648E+02 -.133E+03 0.748E-01 0.246E+00 0.217E+00 0.145E-02 0.342E-03 0.661E-03
-.409E+02 -.204E+03 -.192E+02 0.409E+02 0.205E+03 0.196E+02 0.556E-01 -.517E+00 -.449E+00 0.215E-02 -.229E-04 -.508E-03
0.143E+03 0.143E+03 -.952E+02 -.148E+03 -.145E+03 0.985E+02 0.546E+01 0.240E+01 -.333E+01 -.155E-03 -.377E-03 0.457E-03
-.200E+03 -.213E+02 0.581E+02 0.205E+03 0.254E+02 -.605E+02 -.465E+01 -.405E+01 0.239E+01 0.110E-02 0.399E-03 0.416E-03
0.163E+03 -.150E+03 0.376E+02 -.167E+03 0.155E+03 -.399E+02 0.360E+01 -.542E+01 0.235E+01 0.143E-02 -.332E-03 0.340E-04
0.254E+02 -.652E+01 0.777E+02 -.285E+02 0.568E+01 -.823E+02 0.308E+01 0.839E+00 0.464E+01 0.332E-03 0.706E-04 0.128E-03
0.224E+02 -.704E+02 0.237E+02 -.253E+02 0.747E+02 -.258E+02 0.298E+01 -.433E+01 0.216E+01 0.449E-03 -.532E-04 -.374E-04
-.411E+02 -.420E+02 -.513E+02 0.442E+02 0.431E+02 0.559E+02 -.304E+01 -.101E+01 -.467E+01 0.339E-03 -.776E-04 -.262E-03
0.930E+00 0.747E+02 -.389E+02 0.384E+00 -.797E+02 0.413E+02 -.133E+01 0.495E+01 -.239E+01 0.930E-04 -.139E-03 0.118E-03
0.422E+02 -.123E+02 -.657E+02 -.440E+02 0.158E+02 0.696E+02 0.186E+01 -.353E+01 -.396E+01 0.962E-04 0.470E-04 0.139E-03
0.674E+02 0.348E+02 0.318E+02 -.714E+02 -.357E+02 -.354E+02 0.408E+01 0.864E+00 0.366E+01 -.226E-04 -.562E-04 -.678E-04
0.430E+01 0.608E-04 0.274E+00 -.430E+01 -.358E-03 -.274E+00 0.840E-03 0.451E-03 -.105E-03 -.444E-04 0.438E-05 -.327E-05
-.628E+02 0.286E+02 0.610E+02 0.656E+02 -.311E+02 -.652E+02 -.284E+01 0.244E+01 0.417E+01 0.216E-03 0.857E-04 0.133E-03
-.780E+02 -.204E+02 -.426E+02 0.818E+02 0.220E+02 0.464E+02 -.381E+01 -.170E+01 -.381E+01 0.145E-03 0.459E-04 -.895E-04
0.863E+02 -.792E+01 -.138E+01 -.918E+02 0.693E+01 0.186E+01 0.551E+01 0.999E+00 -.477E+00 0.129E-03 0.366E-04 -.655E-04
0.129E+02 -.737E+02 -.340E+02 -.117E+02 0.784E+02 0.368E+02 -.126E+01 -.468E+01 -.287E+01 0.283E-03 0.236E-04 -.400E-04
0.201E+02 -.300E+02 0.692E+02 -.189E+02 0.309E+02 -.746E+02 -.116E+01 -.869E+00 0.539E+01 0.311E-03 0.611E-04 -.771E-04
-.101E+03 0.216E+03 -.168E+02 0.132E+03 -.231E+03 0.171E+02 -.314E+02 0.154E+02 -.238E+00 0.186E-02 0.103E-02 -.913E-03
-.166E+03 0.144E+03 -.666E+02 0.176E+03 -.165E+03 0.871E+02 -.107E+02 0.210E+02 -.205E+02 0.219E-02 0.150E-02 0.150E-03
0.120E+03 -.245E+02 -.150E+03 -.120E+03 0.144E+02 0.181E+03 -.409E-01 0.101E+02 -.302E+02 0.829E-03 0.458E-03 -.201E-03
-----------------------------------------------------------------------------------------------
0.324E+02 -.333E+02 0.474E+02 -.142E-13 0.000E+00 -.284E-13 -.324E+02 0.333E+02 -.474E+02 0.148E-01 0.460E-02 -.468E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.86054 9.30277 10.08918 -0.040894 0.032650 0.022814
7.49876 11.81451 9.05068 0.002663 0.018352 -0.035491
7.52016 13.02638 9.61337 -0.040694 0.049303 -0.018710
4.59187 7.37752 11.54039 -0.019670 -0.018432 0.017379
8.27528 10.64054 9.56801 -0.033137 0.056327 -0.009904
4.10852 11.44998 10.30960 0.013809 -0.034599 0.016255
6.89736 11.64167 8.14916 -0.001703 -0.006479 0.029462
6.94681 13.86092 9.19895 0.051100 -0.038788 0.048182
8.11009 13.22258 10.51467 -0.006720 0.010945 -0.054697
4.85075 6.41423 12.00408 -0.018117 0.020731 -0.013479
4.22729 8.06884 12.31832 0.012145 -0.019160 -0.035324
3.78410 7.21128 10.80658 0.021876 -0.005537 0.013754
24.64142 9.99539 9.69502 -0.000223 0.000058 -0.000262
8.82706 10.16097 8.74058 0.009045 -0.033192 -0.000153
9.01304 10.98026 10.31306 -0.004819 -0.015039 0.022476
3.02923 11.25173 10.40310 -0.002672 0.012787 0.007962
4.35505 12.36467 10.87021 0.011238 -0.000837 -0.016938
4.34631 11.61147 9.24531 -0.001372 0.003814 0.003442
5.77453 7.88017 10.91764 0.002032 -0.024005 0.007472
7.47309 9.64019 10.20844 0.053258 -0.012280 0.030514
4.83527 10.35489 10.86464 -0.007145 0.003384 -0.034754
-----------------------------------------------------------------------------------
total drift: -0.003190 0.002123 -0.006505
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1717820400 eV
energy without entropy= -112.1775799454 energy(sigma->0) = -112.17371468
d Force = 0.8211897E-03[ 0.565E-03, 0.108E-02] d Energy = 0.7878746E-03 0.333E-04
d Force = 0.7086171E+00[ 0.716E+00, 0.702E+00] d Ewald = 0.7086137E+00 0.345E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000788 1 .order -0.000821 -0.001078 -0.000565
(g-gl).g = 0.313E-02 g.g = 0.326E-02 gl.gl = 0.303E-02
g(Force) = 0.326E-02 g(Stress)= 0.000E+00 ortho = 0.127E-04
gamma = 1.03092
trial = 0.32961
opt step = 0.69227 (harmonic = 0.69227) maximal distance =0.01259449
next E = -112.172126 (d E = -0.00113)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 187( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.1749308E-02 (-0.3579526E-01)
number of electron 53.9999972 magnetization 2.0000003
augmentation part 2.4554593 magnetization 0.0426593
free energy = -0.112170024178E+03 energy without entropy= -0.112175822084E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 187( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1429992E-02 (-0.7072328E-03)
number of electron 53.9999972 magnetization 2.0000003
augmentation part 2.4553112 magnetization 0.0426488
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0385
1.0385
free energy = -0.112171454170E+03 energy without entropy= -0.112177252076E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 187( 3) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.3485304E-03 (-0.1823833E-04)
number of electron 53.9999972 magnetization 2.0000003
augmentation part 2.4554764 magnetization 0.0426294
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4774
0.8983 2.0564
free energy = -0.112171802701E+03 energy without entropy= -0.112177600606E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 187( 4) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) : 0.2153431E-03 (-0.1249501E-04)
number of electron 53.9999972 magnetization 2.0000003
augmentation part 2.4554561 magnetization 0.0426389
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2932
2.2690 0.8949 0.7157
free energy = -0.112171587358E+03 energy without entropy= -0.112177385263E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 187( 5) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.4112793E-03 (-0.2042815E-05)
number of electron 53.9999972 magnetization 2.0000003
augmentation part 2.4554363 magnetization 0.0426315
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3055
2.3797 1.0910 1.0910 0.6602
free energy = -0.112171998637E+03 energy without entropy= -0.112177796542E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 187( 6) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.2124710E-04 (-0.1610444E-05)
number of electron 53.9999972 magnetization 2.0000003
augmentation part 2.4554214 magnetization 0.0426294
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2060
2.4414 1.1357 1.1357 0.6586 0.6586
free energy = -0.112172019884E+03 energy without entropy= -0.112177817789E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 187( 7) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2212357E-04 (-0.2068391E-06)
number of electron 53.9999972 magnetization 2.0000003
augmentation part 2.4554340 magnetization 0.0426304
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2128
2.4212 1.1777 1.1777 0.9317 0.9317 0.6368
free energy = -0.112172042008E+03 energy without entropy= -0.112177839913E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 187( 8) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.8617898E-05 (-0.2131687E-06)
number of electron 53.9999972 magnetization 2.0000003
augmentation part 2.4554340 magnetization 0.0426304
free energy = -0.112172050626E+03 energy without entropy= -0.112177848531E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9741 2 -59.0138 3 -58.8475 4 -59.4725 5 -59.9654
6 -59.6637 7 -42.2194 8 -42.2030 9 -42.2103 10 -41.7533
11 -41.6770 12 -41.7684 13 -17.2785 14 -41.9933 15 -41.9947
16 -41.8910 17 -41.8872 18 -41.9899 19 -80.3390 20 -80.5210
21 -80.5004
E-fermi : -4.2485 XC(G=0): -0.2664 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5664 1.00000
2 -25.0301 1.00000
3 -24.8378 1.00000
4 -19.5863 1.00000
5 -17.1962 1.00000
6 -16.7806 1.00000
7 -16.5140 1.00000
8 -14.2631 1.00000
9 -12.9581 1.00000
10 -12.1211 1.00000
11 -11.8670 1.00000
12 -11.4924 1.00000
13 -11.0284 1.00000
14 -10.9323 1.00000
15 -10.8175 1.00000
16 -10.5038 1.00000
17 -10.3088 1.00000
18 -9.9701 1.00000
19 -9.2250 1.00000
20 -8.2986 1.00000
21 -7.5783 1.00000
22 -7.5333 1.00000
23 -7.4349 1.00000
24 -7.2458 1.00000
25 -6.8492 1.00000
26 -6.6640 1.00000
27 -6.4816 1.00000
28 -4.4169 1.00000
29 -1.4243 -0.00000
30 -0.5293 -0.00000
31 -0.2776 -0.00000
32 -0.1713 -0.00000
33 -0.0549 -0.00000
34 0.0349 -0.00000
35 0.1722 -0.00000
36 0.2037 -0.00000
37 0.2479 -0.00000
38 0.2814 -0.00000
39 0.3233 -0.00000
40 0.3679 -0.00000
41 0.3713 -0.00000
42 0.3968 -0.00000
43 0.4115 -0.00000
44 0.4689 -0.00000
45 0.4997 -0.00000
46 0.5196 -0.00000
47 0.5481 -0.00000
48 0.5923 -0.00000
49 0.6144 -0.00000
50 0.6463 -0.00000
51 0.6618 -0.00000
52 0.6788 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4494 1.00000
2 -24.9087 1.00000
3 -24.7341 1.00000
4 -19.5734 1.00000
5 -17.1602 1.00000
6 -16.7525 1.00000
7 -16.4866 1.00000
8 -14.2212 1.00000
9 -12.8789 1.00000
10 -12.0665 1.00000
11 -11.8301 1.00000
12 -11.4282 1.00000
13 -10.9693 1.00000
14 -10.8780 1.00000
15 -10.7925 1.00000
16 -10.4745 1.00000
17 -10.2882 1.00000
18 -9.9503 1.00000
19 -9.1532 1.00000
20 -8.0173 1.00000
21 -7.4857 1.00000
22 -7.3002 1.00000
23 -7.1688 1.00000
24 -6.8089 1.00000
25 -6.5610 1.00000
26 -6.4194 1.00000
27 -2.7717 -0.00000
28 -1.3490 -0.00000
29 -0.4720 -0.00000
30 -0.2029 -0.00000
31 -0.1286 -0.00000
32 0.0467 -0.00000
33 0.1089 -0.00000
34 0.2112 -0.00000
35 0.2806 -0.00000
36 0.3056 -0.00000
37 0.3758 -0.00000
38 0.4038 -0.00000
39 0.4492 -0.00000
40 0.4792 -0.00000
41 0.4908 -0.00000
42 0.5131 -0.00000
43 0.5228 -0.00000
44 0.5566 -0.00000
45 0.5743 -0.00000
46 0.6356 -0.00000
47 0.6577 -0.00000
48 0.6834 -0.00000
49 0.7116 -0.00000
50 0.7389 -0.00000
51 0.7549 -0.00000
52 0.7886 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.680 27.464 -0.000 -0.003 0.002 -0.000 -0.006 0.004
27.464 38.333 -0.000 -0.005 0.003 -0.001 -0.008 0.006
-0.000 -0.000 4.364 -0.000 -0.000 8.141 -0.000 -0.001
-0.003 -0.005 -0.000 4.368 0.002 -0.000 8.149 0.003
0.002 0.003 -0.000 0.002 4.364 -0.001 0.003 8.141
-0.000 -0.001 8.141 -0.000 -0.001 15.199 -0.000 -0.001
-0.006 -0.008 -0.000 8.149 0.003 -0.000 15.213 0.006
0.004 0.006 -0.001 0.003 8.141 -0.001 0.006 15.198
pseudopotential strength for first ion, spin component: 2
19.610 27.368 0.001 0.020 0.009 0.002 0.037 0.017
27.368 38.199 0.002 0.028 0.012 0.003 0.052 0.023
0.001 0.002 4.339 -0.001 -0.001 8.096 -0.002 -0.002
0.020 0.028 -0.001 4.329 -0.003 -0.002 8.076 -0.006
0.009 0.012 -0.001 -0.003 4.340 -0.002 -0.006 8.097
0.002 0.003 8.096 -0.002 -0.002 15.115 -0.003 -0.003
0.037 0.052 -0.002 8.076 -0.006 -0.003 15.078 -0.011
0.017 0.023 -0.002 -0.006 8.097 -0.003 -0.011 15.116
total augmentation occupancy for first ion, spin component: 1
10.176 -5.318 -0.078 2.932 0.931 0.040 -1.058 -0.335
-5.318 3.103 0.059 -1.966 -0.645 -0.029 0.624 0.204
-0.078 0.059 5.171 -0.399 -0.279 -1.668 0.149 0.124
2.932 -1.966 -0.399 3.087 -0.699 0.149 -0.810 0.281
0.931 -0.645 -0.279 -0.699 5.555 0.124 0.282 -1.818
0.040 -0.029 -1.668 0.149 0.124 0.562 -0.055 -0.049
-1.058 0.624 0.149 -0.810 0.282 -0.055 0.250 -0.103
-0.335 0.204 0.124 0.281 -1.818 -0.049 -0.103 0.620
total augmentation occupancy for first ion, spin component: 2
0.598 -0.405 0.011 0.040 0.009 -0.001 0.022 0.006
-0.405 0.377 -0.023 -0.309 -0.089 0.002 0.015 0.005
0.011 -0.023 0.109 0.023 0.007 -0.044 0.001 0.001
0.040 -0.309 0.023 0.628 0.152 0.002 -0.062 -0.006
0.009 -0.089 0.007 0.152 0.157 0.002 -0.004 -0.051
-0.001 0.002 -0.044 0.002 0.002 0.017 -0.001 -0.001
0.022 0.015 0.001 -0.062 -0.004 -0.001 0.009 -0.003
0.006 0.005 0.001 -0.006 -0.051 -0.001 -0.003 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1021.90289 2682.20852 622.81109 264.17484 -664.13321 -491.91082
Hartree 1615.49034 3124.99179 1497.58943 253.63362 -532.31641 -422.27319
E(xc) -214.82843 -214.16953 -215.23707 -0.14432 -0.22852 0.15248
Local -3199.58984 -6363.17712 -2700.71577 -516.61643 1184.75371 912.35442
n-local -88.26386 -89.46266 -94.62862 1.23545 -4.25219 -3.19072
augment 13.90798 14.19776 15.42909 -0.33014 1.29409 0.69591
Kinetic 847.33010 841.55483 870.41015 -1.79154 14.74737 4.09649
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1066803 -2.9122580 -3.3975635 0.1614762 -0.1351548 -0.0754167
in kB -0.4147877 -0.3888295 -0.4536249 0.0215595 -0.0180452 -0.0100692
external PRESSURE = -0.4190807 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.411E+02 0.534E+02 0.138E+03 -.424E+02 -.535E+02 -.138E+03 0.115E+01 0.115E+00 0.561E+00 0.162E-02 0.190E-02 -.457E-03
-.273E+02 -.647E+02 0.132E+03 0.272E+02 0.645E+02 -.132E+03 0.628E-01 0.210E+00 0.172E+00 0.153E-02 0.553E-03 0.726E-03
-.410E+02 -.204E+03 -.188E+02 0.409E+02 0.205E+03 0.193E+02 0.463E-01 -.497E+00 -.451E+00 0.233E-02 0.114E-03 -.571E-03
0.143E+03 0.143E+03 -.952E+02 -.148E+03 -.145E+03 0.985E+02 0.546E+01 0.239E+01 -.333E+01 -.236E-03 -.208E-03 0.458E-03
-.200E+03 -.210E+02 0.580E+02 0.205E+03 0.251E+02 -.604E+02 -.465E+01 -.405E+01 0.241E+01 0.111E-02 0.680E-03 0.388E-03
0.163E+03 -.150E+03 0.376E+02 -.167E+03 0.155E+03 -.400E+02 0.357E+01 -.542E+01 0.236E+01 0.160E-02 -.319E-03 0.129E-03
0.255E+02 -.645E+01 0.776E+02 -.286E+02 0.560E+01 -.822E+02 0.308E+01 0.846E+00 0.461E+01 0.357E-03 0.111E-03 0.144E-03
0.224E+02 -.703E+02 0.238E+02 -.253E+02 0.746E+02 -.259E+02 0.298E+01 -.432E+01 0.216E+01 0.497E-03 -.474E-04 -.317E-04
-.414E+02 -.422E+02 -.511E+02 0.445E+02 0.433E+02 0.557E+02 -.307E+01 -.104E+01 -.466E+01 0.341E-03 -.560E-04 -.304E-03
0.761E+00 0.747E+02 -.390E+02 0.564E+00 -.796E+02 0.414E+02 -.135E+01 0.495E+01 -.239E+01 0.679E-04 -.118E-03 0.128E-03
0.422E+02 -.123E+02 -.657E+02 -.440E+02 0.158E+02 0.696E+02 0.186E+01 -.353E+01 -.396E+01 0.794E-04 0.106E-03 0.152E-03
0.673E+02 0.349E+02 0.317E+02 -.714E+02 -.358E+02 -.353E+02 0.408E+01 0.875E+00 0.365E+01 -.468E-04 -.198E-04 -.788E-04
0.430E+01 -.658E-04 0.274E+00 -.431E+01 -.238E-03 -.274E+00 0.822E-03 0.451E-03 -.110E-03 -.491E-04 0.513E-05 -.404E-05
-.629E+02 0.286E+02 0.609E+02 0.657E+02 -.311E+02 -.651E+02 -.285E+01 0.244E+01 0.416E+01 0.216E-03 0.149E-03 0.125E-03
-.779E+02 -.203E+02 -.427E+02 0.817E+02 0.220E+02 0.465E+02 -.380E+01 -.170E+01 -.381E+01 0.126E-03 0.108E-03 -.121E-03
0.863E+02 -.815E+01 -.149E+01 -.918E+02 0.718E+01 0.198E+01 0.551E+01 0.976E+00 -.485E+00 0.165E-03 0.486E-04 -.528E-04
0.128E+02 -.737E+02 -.339E+02 -.115E+02 0.784E+02 0.367E+02 -.128E+01 -.469E+01 -.286E+01 0.321E-03 0.289E-04 -.303E-04
0.202E+02 -.299E+02 0.692E+02 -.190E+02 0.307E+02 -.747E+02 -.115E+01 -.859E+00 0.540E+01 0.349E-03 0.800E-04 -.570E-04
-.101E+03 0.216E+03 -.162E+02 0.132E+03 -.231E+03 0.164E+02 -.314E+02 0.154E+02 -.149E+00 0.175E-02 0.142E-02 -.110E-02
-.165E+03 0.144E+03 -.668E+02 0.176E+03 -.165E+03 0.873E+02 -.107E+02 0.210E+02 -.205E+02 0.210E-02 0.202E-02 0.117E-03
0.121E+03 -.240E+02 -.150E+03 -.121E+03 0.137E+02 0.181E+03 0.966E-01 0.103E+02 -.303E+02 0.731E-03 0.751E-03 -.135E-03
-----------------------------------------------------------------------------------------------
0.324E+02 -.334E+02 0.474E+02 0.142E-13 0.213E-12 -.284E-13 -.324E+02 0.334E+02 -.474E+02 0.150E-01 0.731E-02 -.574E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.86001 9.30475 10.08835 -0.082034 -0.019112 0.047953
7.49916 11.81527 9.05362 -0.030119 -0.065294 -0.132900
7.52327 13.02766 9.61111 -0.063027 0.136541 -0.013157
4.59153 7.37597 11.53981 -0.001712 -0.021233 0.002395
8.27515 10.64114 9.56968 -0.010131 0.047570 0.023439
4.10757 11.44948 10.30983 -0.010193 -0.017122 0.023308
6.89473 11.64011 8.15303 0.014782 0.000173 0.061955
6.94874 13.86182 9.19612 0.059920 -0.054010 0.051439
8.11668 13.22741 10.50776 0.013842 0.016649 -0.015306
4.85326 6.41360 12.00400 -0.023103 0.021957 -0.012478
4.22665 8.06722 12.31740 0.011936 -0.014484 -0.033202
3.78325 7.20725 10.80681 0.028727 -0.002679 0.017577
24.64136 9.99549 9.69498 -0.000265 0.000037 0.000035
8.82864 10.16120 8.74301 -0.004410 -0.025737 0.009309
9.01196 10.98058 10.31668 -0.012404 -0.022319 0.008617
3.02750 11.25536 10.40504 0.001709 0.009930 0.009074
4.35709 12.36450 10.86861 0.014144 0.000440 -0.016477
4.34352 11.60878 9.24514 0.003145 0.006000 -0.007633
5.77381 7.87930 10.91530 -0.012742 0.008329 -0.009820
7.47151 9.64084 10.20976 0.088837 0.008494 0.021114
4.83110 10.35322 10.86493 0.013097 -0.014129 -0.035241
-----------------------------------------------------------------------------------
total drift: -0.002248 0.002436 -0.013141
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1720506255 eV
energy without entropy= -112.1778485309 energy(sigma->0) = -112.17398326
d Force = 0.3191530E-03[ 0.171E-04, 0.621E-03] d Energy = 0.2685855E-03 0.506E-04
d Force = 0.7959904E+00[ 0.805E+00, 0.787E+00] d Ewald = 0.7959859E+00 0.446E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 188( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.7911323E-03 (-0.2264304E-01)
number of electron 53.9999969 magnetization 2.0000003
augmentation part 2.4554580 magnetization 0.0426617
free energy = -0.112171250875E+03 energy without entropy= -0.112177048781E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 188( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1052858E-02 (-0.4451046E-03)
number of electron 53.9999969 magnetization 2.0000003
augmentation part 2.4552360 magnetization 0.0426501
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0464
1.0464
free energy = -0.112172303734E+03 energy without entropy= -0.112178101639E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 188( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2691189E-03 (-0.1063570E-04)
number of electron 53.9999969 magnetization 2.0000003
augmentation part 2.4553389 magnetization 0.0426400
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4998
0.8937 2.1060
free energy = -0.112172572852E+03 energy without entropy= -0.112178370758E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 188( 4) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1649536E-03 (-0.8674420E-05)
number of electron 53.9999969 magnetization 2.0000003
augmentation part 2.4553370 magnetization 0.0426474
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2875
2.2906 0.8633 0.7086
free energy = -0.112172407899E+03 energy without entropy= -0.112178205804E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 188( 5) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3334585E-03 (-0.1271226E-05)
number of electron 53.9999969 magnetization 2.0000003
augmentation part 2.4553325 magnetization 0.0426446
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2986
2.3821 1.0754 1.0754 0.6613
free energy = -0.112172741357E+03 energy without entropy= -0.112178539263E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 188( 6) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.5113789E-05 (-0.1424338E-05)
number of electron 53.9999969 magnetization 2.0000003
augmentation part 2.4553325 magnetization 0.0426446
free energy = -0.112172736244E+03 energy without entropy= -0.112178534149E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9759 2 -59.0153 3 -58.8463 4 -59.4701 5 -59.9661
6 -59.6648 7 -42.2284 8 -42.2207 9 -42.2162 10 -41.7562
11 -41.6805 12 -41.7691 13 -16.8525 14 -41.9871 15 -41.9937
16 -41.8915 17 -41.8866 18 -41.9890 19 -80.3322 20 -80.5184
21 -80.5099
E-fermi : -4.2494 XC(G=0): -0.2632 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5656 1.00000
2 -25.0343 1.00000
3 -24.8323 1.00000
4 -19.5850 1.00000
5 -17.1958 1.00000
6 -16.7824 1.00000
7 -16.5141 1.00000
8 -14.2700 1.00000
9 -12.9592 1.00000
10 -12.1252 1.00000
11 -11.8663 1.00000
12 -11.4896 1.00000
13 -11.0279 1.00000
14 -10.9350 1.00000
15 -10.8198 1.00000
16 -10.5022 1.00000
17 -10.3070 1.00000
18 -9.9729 1.00000
19 -9.2271 1.00000
20 -8.3012 1.00000
21 -7.5797 1.00000
22 -7.5333 1.00000
23 -7.4368 1.00000
24 -7.2443 1.00000
25 -6.8471 1.00000
26 -6.6611 1.00000
27 -6.4835 1.00000
28 -4.4177 1.00000
29 -1.4299 -0.00000
30 -0.5290 -0.00000
31 -0.2777 -0.00000
32 -0.1705 -0.00000
33 -0.0539 -0.00000
34 0.0379 -0.00000
35 0.1723 -0.00000
36 0.2054 -0.00000
37 0.2528 -0.00000
38 0.2826 -0.00000
39 0.3257 -0.00000
40 0.3705 -0.00000
41 0.3729 -0.00000
42 0.3983 -0.00000
43 0.4109 -0.00000
44 0.4702 -0.00000
45 0.5050 -0.00000
46 0.5201 -0.00000
47 0.5499 -0.00000
48 0.5954 -0.00000
49 0.6152 -0.00000
50 0.6509 -0.00000
51 0.6636 -0.00000
52 0.6829 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4485 1.00000
2 -24.9126 1.00000
3 -24.7290 1.00000
4 -19.5721 1.00000
5 -17.1598 1.00000
6 -16.7543 1.00000
7 -16.4868 1.00000
8 -14.2281 1.00000
9 -12.8797 1.00000
10 -12.0707 1.00000
11 -11.8294 1.00000
12 -11.4254 1.00000
13 -10.9688 1.00000
14 -10.8802 1.00000
15 -10.7948 1.00000
16 -10.4730 1.00000
17 -10.2864 1.00000
18 -9.9532 1.00000
19 -9.1556 1.00000
20 -8.0201 1.00000
21 -7.4862 1.00000
22 -7.3021 1.00000
23 -7.1677 1.00000
24 -6.8064 1.00000
25 -6.5588 1.00000
26 -6.4208 1.00000
27 -2.7729 -0.00000
28 -1.3546 -0.00000
29 -0.4730 -0.00000
30 -0.2026 -0.00000
31 -0.1284 -0.00000
32 0.0502 -0.00000
33 0.1119 -0.00000
34 0.2125 -0.00000
35 0.2846 -0.00000
36 0.3105 -0.00000
37 0.3799 -0.00000
38 0.4073 -0.00000
39 0.4531 -0.00000
40 0.4817 -0.00000
41 0.4927 -0.00000
42 0.5160 -0.00000
43 0.5260 -0.00000
44 0.5585 -0.00000
45 0.5760 -0.00000
46 0.6384 -0.00000
47 0.6631 -0.00000
48 0.6908 -0.00000
49 0.7155 -0.00000
50 0.7427 -0.00000
51 0.7566 -0.00000
52 0.7918 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.680 27.464 -0.000 -0.003 0.002 -0.000 -0.006 0.004
27.464 38.333 -0.000 -0.005 0.003 -0.000 -0.008 0.006
-0.000 -0.000 4.364 -0.000 -0.000 8.141 -0.000 -0.001
-0.003 -0.005 -0.000 4.368 0.002 -0.000 8.149 0.003
0.002 0.003 -0.000 0.002 4.364 -0.001 0.003 8.141
-0.000 -0.000 8.141 -0.000 -0.001 15.199 -0.000 -0.001
-0.006 -0.008 -0.000 8.149 0.003 -0.000 15.213 0.006
0.004 0.006 -0.001 0.003 8.141 -0.001 0.006 15.198
pseudopotential strength for first ion, spin component: 2
19.610 27.368 0.001 0.020 0.009 0.003 0.037 0.016
27.368 38.199 0.002 0.028 0.012 0.004 0.052 0.023
0.001 0.002 4.339 -0.001 -0.001 8.096 -0.002 -0.002
0.020 0.028 -0.001 4.329 -0.003 -0.002 8.076 -0.006
0.009 0.012 -0.001 -0.003 4.340 -0.002 -0.006 8.097
0.003 0.004 8.096 -0.002 -0.002 15.114 -0.003 -0.003
0.037 0.052 -0.002 8.076 -0.006 -0.003 15.078 -0.011
0.016 0.023 -0.002 -0.006 8.097 -0.003 -0.011 15.116
total augmentation occupancy for first ion, spin component: 1
10.164 -5.311 -0.074 2.930 0.915 0.039 -1.057 -0.328
-5.311 3.099 0.057 -1.965 -0.634 -0.028 0.623 0.200
-0.074 0.057 5.164 -0.392 -0.287 -1.665 0.147 0.126
2.930 -1.965 -0.392 3.083 -0.701 0.146 -0.809 0.282
0.915 -0.634 -0.287 -0.701 5.552 0.126 0.283 -1.817
0.039 -0.028 -1.665 0.146 0.126 0.561 -0.054 -0.050
-1.057 0.623 0.147 -0.809 0.283 -0.054 0.250 -0.103
-0.328 0.200 0.126 0.282 -1.817 -0.050 -0.103 0.620
total augmentation occupancy for first ion, spin component: 2
0.598 -0.406 0.011 0.040 0.009 -0.002 0.022 0.006
-0.406 0.377 -0.023 -0.309 -0.088 0.002 0.015 0.005
0.011 -0.023 0.109 0.022 0.006 -0.044 0.001 0.001
0.040 -0.309 0.022 0.628 0.151 0.002 -0.062 -0.006
0.009 -0.088 0.006 0.151 0.157 0.002 -0.004 -0.051
-0.002 0.002 -0.044 0.002 0.002 0.017 -0.001 -0.001
0.022 0.015 0.001 -0.062 -0.004 -0.001 0.009 -0.003
0.006 0.005 0.001 -0.006 -0.051 -0.001 -0.003 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1022.17811 2682.98184 620.93189 264.53760 -664.53539 -490.73139
Hartree 1615.50625 3125.34447 1496.37088 254.12480 -532.43126 -421.57396
E(xc) -214.82969 -214.17056 -215.24521 -0.14272 -0.23031 0.15398
Local -3199.82450 -6364.24847 -2697.70817 -517.51992 1185.20490 910.55508
n-local -88.28939 -89.47434 -94.64361 1.22251 -4.24515 -3.20697
augment 13.90592 14.19309 15.42932 -0.32824 1.29536 0.69695
Kinetic 847.30427 841.51539 870.55555 -1.77733 14.76925 4.08852
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1048949 -2.9144212 -3.3652058 0.1166977 -0.1725982 -0.0177975
in kB -0.4145493 -0.3891183 -0.4493047 0.0155809 -0.0230444 -0.0023762
external PRESSURE = -0.4176575 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.409E+02 0.532E+02 0.137E+03 -.421E+02 -.533E+02 -.138E+03 0.119E+01 0.908E-01 0.572E+00 0.287E-02 -.237E-02 -.332E-03
-.272E+02 -.648E+02 0.132E+03 0.271E+02 0.646E+02 -.132E+03 0.630E-01 0.227E+00 0.188E+00 0.199E-03 0.242E-03 0.171E-03
-.411E+02 -.204E+03 -.185E+02 0.410E+02 0.205E+03 0.189E+02 0.652E-01 -.541E+00 -.457E+00 0.228E-02 0.264E-02 -.138E-02
0.142E+03 0.143E+03 -.951E+02 -.148E+03 -.145E+03 0.985E+02 0.545E+01 0.239E+01 -.334E+01 0.336E-02 0.560E-05 -.125E-02
-.200E+03 -.211E+02 0.578E+02 0.205E+03 0.252E+02 -.602E+02 -.464E+01 -.406E+01 0.241E+01 -.524E-03 -.768E-03 0.197E-02
0.163E+03 -.150E+03 0.376E+02 -.166E+03 0.156E+03 -.399E+02 0.356E+01 -.542E+01 0.235E+01 -.235E-02 0.390E-02 -.228E-02
0.257E+02 -.639E+01 0.776E+02 -.288E+02 0.553E+01 -.821E+02 0.310E+01 0.855E+00 0.462E+01 0.370E-04 0.101E-03 0.858E-04
0.225E+02 -.703E+02 0.238E+02 -.255E+02 0.747E+02 -.260E+02 0.300E+01 -.434E+01 0.217E+01 0.555E-03 0.679E-04 -.412E-04
-.416E+02 -.423E+02 -.509E+02 0.447E+02 0.433E+02 0.556E+02 -.310E+01 -.105E+01 -.466E+01 0.310E-03 0.269E-03 -.415E-03
0.628E+00 0.747E+02 -.390E+02 0.711E+00 -.796E+02 0.414E+02 -.136E+01 0.495E+01 -.240E+01 0.301E-03 0.792E-04 -.952E-04
0.422E+02 -.123E+02 -.657E+02 -.440E+02 0.158E+02 0.696E+02 0.187E+01 -.353E+01 -.396E+01 0.266E-03 -.522E-04 0.134E-03
0.673E+02 0.350E+02 0.317E+02 -.714E+02 -.359E+02 -.353E+02 0.409E+01 0.884E+00 0.365E+01 0.212E-03 -.434E-04 -.169E-03
0.430E+01 -.176E-03 0.274E+00 -.431E+01 -.132E-03 -.275E+00 0.815E-03 0.455E-03 -.112E-03 -.209E-04 0.461E-05 -.105E-05
-.629E+02 0.286E+02 0.608E+02 0.657E+02 -.311E+02 -.649E+02 -.285E+01 0.244E+01 0.414E+01 0.896E-04 -.935E-04 0.146E-03
-.778E+02 -.203E+02 -.428E+02 0.816E+02 0.220E+02 0.466E+02 -.379E+01 -.169E+01 -.382E+01 -.222E-04 -.623E-04 0.113E-03
0.863E+02 -.835E+01 -.158E+01 -.918E+02 0.739E+01 0.208E+01 0.551E+01 0.957E+00 -.491E+00 -.266E-03 0.344E-03 -.253E-03
0.126E+02 -.738E+02 -.338E+02 -.113E+02 0.784E+02 0.366E+02 -.129E+01 -.469E+01 -.285E+01 -.174E-03 0.446E-03 -.187E-03
0.202E+02 -.298E+02 0.693E+02 -.191E+02 0.307E+02 -.747E+02 -.115E+01 -.851E+00 0.540E+01 -.891E-04 0.395E-03 -.251E-03
-.101E+03 0.215E+03 -.157E+02 0.132E+03 -.231E+03 0.158E+02 -.314E+02 0.154E+02 -.758E-01 0.163E-02 -.199E-02 -.218E-02
-.165E+03 0.144E+03 -.670E+02 0.176E+03 -.165E+03 0.876E+02 -.107E+02 0.210E+02 -.205E+02 0.179E-02 0.785E-03 0.251E-02
0.121E+03 -.236E+02 -.150E+03 -.121E+03 0.132E+02 0.181E+03 0.198E+00 0.104E+02 -.303E+02 -.210E-02 -.158E-02 -.206E-02
-----------------------------------------------------------------------------------------------
0.322E+02 -.335E+02 0.473E+02 -.284E-13 -.174E-12 -.568E-13 -.322E+02 0.335E+02 -.473E+02 0.835E-02 0.232E-02 -.576E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.85875 9.30612 10.08818 -0.053622 -0.047938 0.048894
7.49916 11.81520 9.05458 -0.022574 0.005828 -0.091271
7.52508 13.03010 9.60918 -0.036106 0.025333 -0.030690
4.59125 7.37452 11.53939 0.015645 -0.012186 -0.014753
8.27494 10.64212 9.57125 0.014118 0.021965 0.023811
4.10672 11.44892 10.31025 -0.019561 0.003600 0.011566
6.89280 11.63889 8.15674 -0.003147 -0.007044 0.035953
6.95090 13.86197 9.19441 0.025917 -0.005976 0.025062
8.12206 13.23142 10.50212 0.024316 0.021516 0.009095
4.85501 6.41334 12.00381 -0.022025 0.009861 -0.005551
4.22626 8.06579 12.31633 0.008578 -0.006992 -0.024949
3.78287 7.20404 10.80718 0.025903 -0.002778 0.013551
24.64132 9.99558 9.69495 -0.000367 -0.000045 0.000190
8.82985 10.16111 8.74504 -0.017204 -0.011773 0.025357
9.01097 10.98061 10.31965 -0.013162 -0.016573 0.000842
3.02615 11.25835 10.40668 0.001169 0.004784 0.011761
4.35886 12.36437 10.86717 0.016436 -0.000635 -0.013828
4.34134 11.60670 9.24493 0.003183 0.005340 -0.006260
5.77310 7.87869 10.91333 -0.024929 0.022312 -0.015981
7.47119 9.64143 10.21103 0.063812 0.008519 0.019059
4.82793 10.35175 10.86479 0.013622 -0.017120 -0.021858
-----------------------------------------------------------------------------------
total drift: -0.000250 0.004129 -0.016610
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1727362435 eV
energy without entropy= -112.1785341489 energy(sigma->0) = -112.17466888
d Force = 0.7342163E-03[ 0.521E-03, 0.947E-03] d Energy = 0.6856180E-03 0.486E-04
d Force = 0.8306361E+00[ 0.836E+00, 0.826E+00] d Ewald = 0.8306360E+00 0.115E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000686 1 .order -0.000734 -0.000947 -0.000521
(g-gl).g = 0.434E-02 g.g = 0.432E-02 gl.gl = 0.326E-02
g(Force) = 0.432E-02 g(Stress)= 0.000E+00 ortho = 0.471E-04
gamma = 1.33125
trial = 0.21594
opt step = 0.48031 (harmonic = 0.48031) maximal distance =0.01195352
next E = -112.173104 (d E = -0.00105)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 189( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.1710960E-02 (-0.3393167E-01)
number of electron 53.9999965 magnetization 2.0000003
augmentation part 2.4553169 magnetization 0.0426810
free energy = -0.112171030398E+03 energy without entropy= -0.112176828303E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 189( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1402048E-02 (-0.6623126E-03)
number of electron 53.9999965 magnetization 2.0000003
augmentation part 2.4550711 magnetization 0.0426686
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0579
1.0579
free energy = -0.112172432446E+03 energy without entropy= -0.112178230351E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 189( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3282831E-03 (-0.1589525E-04)
number of electron 53.9999965 magnetization 2.0000003
augmentation part 2.4551892 magnetization 0.0426569
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4982
0.8895 2.1070
free energy = -0.112172760729E+03 energy without entropy= -0.112178558635E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 189( 4) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.1783491E-03 (-0.1145305E-04)
number of electron 53.9999965 magnetization 2.0000003
augmentation part 2.4551806 magnetization 0.0426652
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2936
2.2943 0.8753 0.7112
free energy = -0.112172582380E+03 energy without entropy= -0.112178380285E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 189( 5) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.4086089E-03 (-0.1754102E-05)
number of electron 53.9999965 magnetization 2.0000003
augmentation part 2.4551753 magnetization 0.0426621
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3086
2.3910 1.0923 1.0923 0.6589
free energy = -0.112172990989E+03 energy without entropy= -0.112178788894E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 189( 6) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.1376075E-04 (-0.1662256E-05)
number of electron 53.9999965 magnetization 2.0000003
augmentation part 2.4551525 magnetization 0.0426597
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1908
2.4422 1.0892 1.0892 0.6666 0.6666
free energy = -0.112173004750E+03 energy without entropy= -0.112178802655E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 189( 7) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.2284614E-04 (-0.2151880E-06)
number of electron 53.9999965 magnetization 2.0000003
augmentation part 2.4551571 magnetization 0.0426603
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1933
2.4241 1.1430 1.1430 0.9083 0.9083 0.6331
free energy = -0.112173027596E+03 energy without entropy= -0.112178825501E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 189( 8) ---------------------------------------
eigenvalue-minimisations : 172
total energy-change (2. order) :-0.5357161E-05 (-0.2404904E-06)
number of electron 53.9999965 magnetization 2.0000003
augmentation part 2.4551571 magnetization 0.0426603
free energy = -0.112173032953E+03 energy without entropy= -0.112178830858E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9781 2 -59.0165 3 -58.8446 4 -59.4672 5 -59.9665
6 -59.6665 7 -42.2391 8 -42.2425 9 -42.2229 10 -41.7601
11 -41.6848 12 -41.7702 13 -17.2591 14 -41.9786 15 -41.9919
16 -41.8928 17 -41.8861 18 -41.9885 19 -80.3288 20 -80.5169
21 -80.5158
E-fermi : -4.2505 XC(G=0): -0.2613 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5650 1.00000
2 -25.0386 1.00000
3 -24.8265 1.00000
4 -19.5829 1.00000
5 -17.1952 1.00000
6 -16.7841 1.00000
7 -16.5148 1.00000
8 -14.2783 1.00000
9 -12.9605 1.00000
10 -12.1295 1.00000
11 -11.8652 1.00000
12 -11.4865 1.00000
13 -11.0271 1.00000
14 -10.9379 1.00000
15 -10.8222 1.00000
16 -10.5007 1.00000
17 -10.3054 1.00000
18 -9.9761 1.00000
19 -9.2295 1.00000
20 -8.3042 1.00000
21 -7.5814 1.00000
22 -7.5333 1.00000
23 -7.4381 1.00000
24 -7.2436 1.00000
25 -6.8443 1.00000
26 -6.6582 1.00000
27 -6.4855 1.00000
28 -4.4188 1.00000
29 -1.4366 -0.00000
30 -0.5302 -0.00000
31 -0.2779 -0.00000
32 -0.1696 -0.00000
33 -0.0523 -0.00000
34 0.0402 -0.00000
35 0.1721 -0.00000
36 0.2046 -0.00000
37 0.2562 -0.00000
38 0.2821 -0.00000
39 0.3277 -0.00000
40 0.3721 -0.00000
41 0.3741 -0.00000
42 0.3999 -0.00000
43 0.4097 -0.00000
44 0.4705 -0.00000
45 0.5098 -0.00000
46 0.5208 -0.00000
47 0.5526 -0.00000
48 0.5962 -0.00000
49 0.6174 -0.00000
50 0.6549 -0.00000
51 0.6647 -0.00000
52 0.6855 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4477 1.00000
2 -24.9168 1.00000
3 -24.7234 1.00000
4 -19.5699 1.00000
5 -17.1592 1.00000
6 -16.7560 1.00000
7 -16.4874 1.00000
8 -14.2363 1.00000
9 -12.8805 1.00000
10 -12.0752 1.00000
11 -11.8282 1.00000
12 -11.4223 1.00000
13 -10.9681 1.00000
14 -10.8828 1.00000
15 -10.7974 1.00000
16 -10.4718 1.00000
17 -10.2847 1.00000
18 -9.9566 1.00000
19 -9.1584 1.00000
20 -8.0232 1.00000
21 -7.4867 1.00000
22 -7.3038 1.00000
23 -7.1672 1.00000
24 -6.8031 1.00000
25 -6.5568 1.00000
26 -6.4223 1.00000
27 -2.7745 -0.00000
28 -1.3613 -0.00000
29 -0.4733 -0.00000
30 -0.2038 -0.00000
31 -0.1284 -0.00000
32 0.0531 -0.00000
33 0.1140 -0.00000
34 0.2134 -0.00000
35 0.2875 -0.00000
36 0.3111 -0.00000
37 0.3810 -0.00000
38 0.4082 -0.00000
39 0.4571 -0.00000
40 0.4837 -0.00000
41 0.4931 -0.00000
42 0.5175 -0.00000
43 0.5276 -0.00000
44 0.5582 -0.00000
45 0.5755 -0.00000
46 0.6402 -0.00000
47 0.6661 -0.00000
48 0.6948 -0.00000
49 0.7205 -0.00000
50 0.7418 -0.00000
51 0.7583 -0.00000
52 0.7948 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.680 27.465 0.000 -0.003 0.002 0.000 -0.006 0.004
27.465 38.333 0.000 -0.005 0.003 0.000 -0.008 0.005
0.000 0.000 4.364 -0.000 -0.000 8.141 -0.000 -0.001
-0.003 -0.005 -0.000 4.368 0.002 -0.000 8.149 0.003
0.002 0.003 -0.000 0.002 4.364 -0.001 0.003 8.141
0.000 0.000 8.141 -0.000 -0.001 15.199 0.000 -0.001
-0.006 -0.008 -0.000 8.149 0.003 0.000 15.213 0.005
0.004 0.005 -0.001 0.003 8.141 -0.001 0.005 15.198
pseudopotential strength for first ion, spin component: 2
19.610 27.368 0.001 0.020 0.009 0.003 0.037 0.016
27.368 38.199 0.002 0.028 0.012 0.004 0.052 0.023
0.001 0.002 4.339 -0.001 -0.001 8.096 -0.002 -0.002
0.020 0.028 -0.001 4.328 -0.003 -0.002 8.076 -0.006
0.009 0.012 -0.001 -0.003 4.340 -0.002 -0.006 8.097
0.003 0.004 8.096 -0.002 -0.002 15.114 -0.003 -0.003
0.037 0.052 -0.002 8.076 -0.006 -0.003 15.078 -0.011
0.016 0.023 -0.002 -0.006 8.097 -0.003 -0.011 15.116
total augmentation occupancy for first ion, spin component: 1
10.149 -5.302 -0.071 2.927 0.895 0.038 -1.055 -0.321
-5.302 3.094 0.056 -1.963 -0.622 -0.028 0.623 0.195
-0.071 0.056 5.155 -0.384 -0.295 -1.662 0.143 0.130
2.927 -1.963 -0.384 3.077 -0.702 0.143 -0.806 0.282
0.895 -0.622 -0.295 -0.702 5.549 0.130 0.283 -1.816
0.038 -0.028 -1.662 0.143 0.130 0.559 -0.053 -0.051
-1.055 0.623 0.143 -0.806 0.283 -0.053 0.249 -0.103
-0.321 0.195 0.130 0.282 -1.816 -0.051 -0.103 0.620
total augmentation occupancy for first ion, spin component: 2
0.598 -0.406 0.011 0.040 0.009 -0.002 0.021 0.006
-0.406 0.377 -0.022 -0.309 -0.088 0.002 0.015 0.005
0.011 -0.022 0.109 0.022 0.006 -0.044 0.001 0.001
0.040 -0.309 0.022 0.628 0.150 0.002 -0.062 -0.006
0.009 -0.088 0.006 0.150 0.157 0.002 -0.004 -0.051
-0.002 0.002 -0.044 0.002 0.002 0.017 -0.001 -0.001
0.021 0.015 0.001 -0.062 -0.004 -0.001 0.009 -0.003
0.006 0.005 0.001 -0.006 -0.051 -0.001 -0.003 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1022.51585 2683.91207 618.63356 264.98602 -665.03140 -489.29698
Hartree 1615.51892 3125.76743 1494.87483 254.73668 -532.57671 -420.71788
E(xc) -214.83068 -214.17124 -215.25451 -0.14063 -0.23257 0.15574
Local -3200.10740 -6365.53387 -2694.02306 -518.64638 1185.76950 908.35886
n-local -88.31895 -89.49134 -94.65888 1.20745 -4.22915 -3.22623
augment 13.90348 14.18755 15.42996 -0.32642 1.29693 0.69851
Kinetic 847.26929 841.46619 870.73101 -1.76628 14.79479 4.08326
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1053350 -2.9190711 -3.3229390 0.0504371 -0.2086173 0.0552723
in kB -0.4146081 -0.3897391 -0.4436615 0.0067341 -0.0278535 0.0073797
external PRESSURE = -0.4160029 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.405E+02 0.529E+02 0.137E+03 -.418E+02 -.530E+02 -.138E+03 0.124E+01 0.512E-01 0.593E+00 -.934E-03 0.145E-02 0.314E-03
-.270E+02 -.649E+02 0.131E+03 0.269E+02 0.647E+02 -.131E+03 0.635E-01 0.248E+00 0.208E+00 -.349E-04 0.498E-03 0.192E-03
-.412E+02 -.204E+03 -.181E+02 0.411E+02 0.204E+03 0.185E+02 0.900E-01 -.594E+00 -.463E+00 0.115E-02 0.134E-02 -.870E-03
0.142E+03 0.143E+03 -.951E+02 -.148E+03 -.145E+03 0.984E+02 0.544E+01 0.240E+01 -.335E+01 -.889E-03 -.304E-03 0.660E-03
-.200E+03 -.211E+02 0.576E+02 0.205E+03 0.252E+02 -.600E+02 -.462E+01 -.407E+01 0.240E+01 0.148E-03 0.129E-02 0.416E-03
0.163E+03 -.150E+03 0.375E+02 -.166E+03 0.156E+03 -.399E+02 0.355E+01 -.542E+01 0.235E+01 0.680E-03 -.109E-02 0.763E-03
0.259E+02 -.632E+01 0.775E+02 -.290E+02 0.544E+01 -.821E+02 0.313E+01 0.865E+00 0.462E+01 0.804E-06 0.140E-03 0.160E-03
0.226E+02 -.704E+02 0.239E+02 -.256E+02 0.748E+02 -.261E+02 0.302E+01 -.436E+01 0.219E+01 0.284E-03 0.470E-04 -.221E-04
-.419E+02 -.424E+02 -.507E+02 0.451E+02 0.434E+02 0.553E+02 -.313E+01 -.106E+01 -.465E+01 0.161E-03 0.168E-03 -.235E-03
0.466E+00 0.747E+02 -.391E+02 0.892E+00 -.796E+02 0.415E+02 -.138E+01 0.495E+01 -.240E+01 -.121E-03 0.157E-04 0.101E-03
0.422E+02 -.123E+02 -.656E+02 -.440E+02 0.158E+02 0.696E+02 0.187E+01 -.354E+01 -.396E+01 -.436E-04 0.704E-04 0.998E-04
0.673E+02 0.351E+02 0.316E+02 -.713E+02 -.360E+02 -.352E+02 0.409E+01 0.896E+00 0.365E+01 -.847E-04 0.258E-04 0.641E-04
0.431E+01 -.315E-03 0.274E+00 -.431E+01 -.238E-05 -.275E+00 0.818E-03 0.448E-03 -.110E-03 -.343E-05 0.343E-05 0.151E-05
-.629E+02 0.287E+02 0.607E+02 0.657E+02 -.311E+02 -.647E+02 -.284E+01 0.244E+01 0.412E+01 0.915E-04 0.126E-03 0.122E-04
-.777E+02 -.202E+02 -.430E+02 0.815E+02 0.219E+02 0.468E+02 -.378E+01 -.168E+01 -.383E+01 0.378E-04 0.180E-03 0.354E-04
0.863E+02 -.858E+01 -.169E+01 -.918E+02 0.765E+01 0.220E+01 0.551E+01 0.933E+00 -.498E+00 0.135E-03 -.543E-04 0.373E-04
0.124E+02 -.738E+02 -.337E+02 -.111E+02 0.785E+02 0.365E+02 -.131E+01 -.469E+01 -.284E+01 0.171E-04 -.153E-03 0.193E-04
0.203E+02 -.297E+02 0.693E+02 -.191E+02 0.306E+02 -.747E+02 -.114E+01 -.842E+00 0.540E+01 0.413E-04 -.108E-04 0.110E-03
-.100E+03 0.215E+03 -.151E+02 0.132E+03 -.231E+03 0.151E+02 -.314E+02 0.154E+02 0.146E-01 -.718E-03 0.422E-03 -.605E-03
-.165E+03 0.144E+03 -.674E+02 0.176E+03 -.165E+03 0.879E+02 -.107E+02 0.211E+02 -.205E+02 0.658E-04 0.170E-02 0.126E-02
0.122E+03 -.231E+02 -.150E+03 -.122E+03 0.126E+02 0.181E+03 0.322E+00 0.105E+02 -.303E+02 -.197E-02 -.587E-04 0.352E-03
-----------------------------------------------------------------------------------------------
0.320E+02 -.335E+02 0.472E+02 0.284E-13 0.853E-13 -.284E-13 -.320E+02 0.335E+02 -.472E+02 -.198E-02 0.582E-02 0.287E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.85720 9.30779 10.08798 -0.021634 -0.089118 0.058019
7.49916 11.81511 9.05574 -0.013431 0.093317 -0.040879
7.52730 13.03309 9.60681 -0.000982 -0.109529 -0.049629
4.59090 7.37274 11.53886 0.038312 0.000602 -0.037220
8.27468 10.64331 9.57317 0.043553 -0.011640 0.021556
4.10567 11.44822 10.31076 -0.031508 0.031803 -0.005640
6.89043 11.63738 8.16128 -0.025371 -0.015680 0.004344
6.95354 13.86215 9.19232 -0.016262 0.053299 -0.007688
8.12864 13.23632 10.49523 0.036964 0.027455 0.037453
4.85716 6.41301 12.00357 -0.020370 -0.004752 0.002718
4.22579 8.06404 12.31501 0.004500 0.002666 -0.014973
3.78241 7.20010 10.80763 0.022575 -0.002619 0.008079
24.64126 9.99568 9.69492 -0.000489 -0.000056 0.000211
8.83133 10.16100 8.74752 -0.032807 0.005147 0.044533
9.00976 10.98063 10.32328 -0.014185 -0.009594 -0.008791
3.02450 11.26200 10.40868 0.000842 -0.000829 0.014680
4.36102 12.36421 10.86541 0.018989 -0.001937 -0.011251
4.33867 11.60416 9.24468 0.002824 0.005013 -0.004617
5.77223 7.87794 10.91093 -0.040653 0.039600 -0.021461
7.47080 9.64217 10.21259 0.032580 0.007731 0.015049
4.82405 10.34994 10.86462 0.016552 -0.020883 -0.004495
-----------------------------------------------------------------------------------
total drift: 0.002461 0.003988 -0.017155
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1730329530 eV
energy without entropy= -112.1788308584 energy(sigma->0) = -112.17496559
d Force = 0.3063661E-03[-0.255E-04, 0.638E-03] d Energy = 0.2967095E-03 0.966E-05
d Force = 0.1030362E+01[ 0.104E+01, 0.102E+01] d Ewald = 0.1030362E+01 0.181E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 190( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.9119524E-03 (-0.2209672E-01)
number of electron 53.9999960 magnetization 2.0000003
augmentation part 2.4555903 magnetization 0.0426509
free energy = -0.112172115643E+03 energy without entropy= -0.112177913549E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 190( 2) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1049648E-02 (-0.4542979E-03)
number of electron 53.9999960 magnetization 2.0000003
augmentation part 2.4554893 magnetization 0.0426320
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0352
1.0352
free energy = -0.112173165291E+03 energy without entropy= -0.112178963197E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 190( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2773371E-03 (-0.1149761E-04)
number of electron 53.9999960 magnetization 2.0000003
augmentation part 2.4554963 magnetization 0.0426211
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5095
0.9006 2.1185
free energy = -0.112173442628E+03 energy without entropy= -0.112179240534E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 190( 4) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1799578E-03 (-0.8057704E-05)
number of electron 53.9999960 magnetization 2.0000003
augmentation part 2.4554983 magnetization 0.0426115
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2965
2.3038 0.8996 0.6862
free energy = -0.112173262670E+03 energy without entropy= -0.112179060576E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 190( 5) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.3364083E-03 (-0.1434961E-05)
number of electron 53.9999960 magnetization 2.0000003
augmentation part 2.4554916 magnetization 0.0426144
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2714
2.3647 1.0302 1.0302 0.6606
free energy = -0.112173599079E+03 energy without entropy= -0.112179396984E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 190( 6) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.6425658E-05 (-0.7730464E-06)
number of electron 53.9999960 magnetization 2.0000003
augmentation part 2.4554916 magnetization 0.0426144
free energy = -0.112173592653E+03 energy without entropy= -0.112179390558E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9778 2 -59.0130 3 -58.8413 4 -59.4688 5 -59.9617
6 -59.6686 7 -42.2478 8 -42.2433 9 -42.2137 10 -41.7642
11 -41.6865 12 -41.7746 13 -16.9198 14 -41.9749 15 -41.9940
16 -41.8986 17 -41.8897 18 -41.9887 19 -80.3334 20 -80.5074
21 -80.5215
E-fermi : -4.2475 XC(G=0): -0.2640 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5640 1.00000
2 -25.0351 1.00000
3 -24.8313 1.00000
4 -19.5830 1.00000
5 -17.1966 1.00000
6 -16.7860 1.00000
7 -16.5176 1.00000
8 -14.2766 1.00000
9 -12.9625 1.00000
10 -12.1288 1.00000
11 -11.8641 1.00000
12 -11.4873 1.00000
13 -11.0258 1.00000
14 -10.9404 1.00000
15 -10.8253 1.00000
16 -10.5038 1.00000
17 -10.3089 1.00000
18 -9.9779 1.00000
19 -9.2251 1.00000
20 -8.3027 1.00000
21 -7.5802 1.00000
22 -7.5334 1.00000
23 -7.4388 1.00000
24 -7.2450 1.00000
25 -6.8484 1.00000
26 -6.6602 1.00000
27 -6.4855 1.00000
28 -4.4159 1.00000
29 -1.4273 -0.00000
30 -0.5321 -0.00000
31 -0.2776 -0.00000
32 -0.1718 -0.00000
33 -0.0525 -0.00000
34 0.0367 -0.00000
35 0.1722 -0.00000
36 0.2070 -0.00000
37 0.2536 -0.00000
38 0.2852 -0.00000
39 0.3254 -0.00000
40 0.3655 -0.00000
41 0.3746 -0.00000
42 0.3978 -0.00000
43 0.4054 -0.00000
44 0.4681 -0.00000
45 0.5051 -0.00000
46 0.5182 -0.00000
47 0.5543 -0.00000
48 0.5905 -0.00000
49 0.6138 -0.00000
50 0.6579 -0.00000
51 0.6650 -0.00000
52 0.6881 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4470 1.00000
2 -24.9131 1.00000
3 -24.7283 1.00000
4 -19.5700 1.00000
5 -17.1605 1.00000
6 -16.7579 1.00000
7 -16.4902 1.00000
8 -14.2347 1.00000
9 -12.8822 1.00000
10 -12.0747 1.00000
11 -11.8270 1.00000
12 -11.4231 1.00000
13 -10.9656 1.00000
14 -10.8868 1.00000
15 -10.8003 1.00000
16 -10.4749 1.00000
17 -10.2882 1.00000
18 -9.9582 1.00000
19 -9.1541 1.00000
20 -8.0211 1.00000
21 -7.4864 1.00000
22 -7.3041 1.00000
23 -7.1689 1.00000
24 -6.8065 1.00000
25 -6.5593 1.00000
26 -6.4220 1.00000
27 -2.7709 -0.00000
28 -1.3524 -0.00000
29 -0.4738 -0.00000
30 -0.2071 -0.00000
31 -0.1293 -0.00000
32 0.0512 -0.00000
33 0.1130 -0.00000
34 0.2136 -0.00000
35 0.2883 -0.00000
36 0.3086 -0.00000
37 0.3757 -0.00000
38 0.4013 -0.00000
39 0.4556 -0.00000
40 0.4812 -0.00000
41 0.4885 -0.00000
42 0.5153 -0.00000
43 0.5259 -0.00000
44 0.5594 -0.00000
45 0.5717 -0.00000
46 0.6354 -0.00000
47 0.6628 -0.00000
48 0.6924 -0.00000
49 0.7222 -0.00000
50 0.7354 -0.00000
51 0.7547 -0.00000
52 0.7915 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.680 27.464 0.000 -0.003 0.002 0.000 -0.006 0.004
27.464 38.333 0.000 -0.005 0.003 0.000 -0.008 0.005
0.000 0.000 4.364 -0.000 -0.000 8.141 -0.000 -0.001
-0.003 -0.005 -0.000 4.368 0.002 -0.000 8.149 0.003
0.002 0.003 -0.000 0.002 4.364 -0.001 0.003 8.141
0.000 0.000 8.141 -0.000 -0.001 15.199 -0.000 -0.001
-0.006 -0.008 -0.000 8.149 0.003 -0.000 15.213 0.005
0.004 0.005 -0.001 0.003 8.141 -0.001 0.005 15.198
pseudopotential strength for first ion, spin component: 2
19.610 27.368 0.001 0.020 0.009 0.003 0.038 0.016
27.368 38.199 0.002 0.028 0.012 0.004 0.052 0.022
0.001 0.002 4.339 -0.001 -0.001 8.096 -0.002 -0.002
0.020 0.028 -0.001 4.328 -0.003 -0.002 8.076 -0.006
0.009 0.012 -0.001 -0.003 4.340 -0.002 -0.006 8.097
0.003 0.004 8.096 -0.002 -0.002 15.114 -0.003 -0.004
0.038 0.052 -0.002 8.076 -0.006 -0.003 15.078 -0.011
0.016 0.022 -0.002 -0.006 8.097 -0.004 -0.011 15.116
total augmentation occupancy for first ion, spin component: 1
10.152 -5.303 -0.086 2.934 0.867 0.044 -1.058 -0.310
-5.303 3.095 0.065 -1.967 -0.605 -0.031 0.624 0.189
-0.086 0.065 5.169 -0.387 -0.302 -1.667 0.144 0.132
2.934 -1.967 -0.387 3.078 -0.705 0.144 -0.807 0.283
0.867 -0.605 -0.302 -0.705 5.537 0.132 0.284 -1.811
0.044 -0.031 -1.667 0.144 0.132 0.561 -0.053 -0.052
-1.058 0.624 0.144 -0.807 0.284 -0.053 0.249 -0.104
-0.310 0.189 0.132 0.283 -1.811 -0.052 -0.104 0.618
total augmentation occupancy for first ion, spin component: 2
0.598 -0.406 0.011 0.041 0.008 -0.002 0.021 0.007
-0.406 0.377 -0.022 -0.310 -0.087 0.002 0.015 0.005
0.011 -0.022 0.109 0.021 0.006 -0.044 0.001 0.001
0.041 -0.310 0.021 0.629 0.149 0.002 -0.062 -0.006
0.008 -0.087 0.006 0.149 0.156 0.002 -0.004 -0.051
-0.002 0.002 -0.044 0.002 0.002 0.017 -0.001 -0.001
0.021 0.015 0.001 -0.062 -0.004 -0.001 0.009 -0.003
0.007 0.005 0.001 -0.006 -0.051 -0.001 -0.003 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1022.48063 2685.17621 616.83665 265.92943 -665.20531 -488.37463
Hartree 1615.62113 3126.20104 1493.74689 255.31022 -532.72095 -419.98975
E(xc) -214.83799 -214.18009 -215.26943 -0.13736 -0.23199 0.15696
Local -3200.19169 -6367.07640 -2691.19570 -520.09741 1186.13104 906.72491
n-local -88.37515 -89.48484 -94.67257 1.19324 -4.24330 -3.23610
augment 13.90737 14.18145 15.43266 -0.32703 1.29823 0.70004
Kinetic 847.30757 841.42734 870.91259 -1.81075 14.79584 4.07436
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1439814 -2.8111427 -3.2647657 0.0603335 -0.1764440 0.0558018
in kB -0.4197680 -0.3753291 -0.4358945 0.0080554 -0.0235579 0.0074504
external PRESSURE = -0.4103305 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.400E+02 0.525E+02 0.137E+03 -.413E+02 -.526E+02 -.138E+03 0.132E+01 0.923E-01 0.573E+00 0.106E-02 -.122E-02 0.553E-03
-.270E+02 -.645E+02 0.131E+03 0.269E+02 0.643E+02 -.131E+03 0.690E-01 0.223E+00 0.225E+00 -.732E-03 0.129E-02 0.564E-03
-.413E+02 -.204E+03 -.180E+02 0.412E+02 0.204E+03 0.184E+02 0.109E+00 -.563E+00 -.448E+00 0.162E-02 0.890E-03 -.240E-02
0.142E+03 0.143E+03 -.952E+02 -.147E+03 -.145E+03 0.985E+02 0.544E+01 0.241E+01 -.336E+01 -.130E-03 -.147E-02 0.491E-04
-.200E+03 -.213E+02 0.575E+02 0.205E+03 0.254E+02 -.599E+02 -.463E+01 -.407E+01 0.238E+01 -.130E-02 -.225E-02 0.299E-02
0.163E+03 -.150E+03 0.374E+02 -.166E+03 0.156E+03 -.398E+02 0.355E+01 -.543E+01 0.234E+01 -.224E-02 0.156E-02 -.548E-03
0.260E+02 -.619E+01 0.774E+02 -.292E+02 0.529E+01 -.821E+02 0.315E+01 0.882E+00 0.462E+01 -.134E-03 0.169E-03 0.197E-03
0.226E+02 -.704E+02 0.239E+02 -.257E+02 0.748E+02 -.261E+02 0.302E+01 -.437E+01 0.219E+01 0.314E-03 0.708E-04 -.156E-03
-.420E+02 -.425E+02 -.504E+02 0.452E+02 0.435E+02 0.551E+02 -.314E+01 -.108E+01 -.462E+01 0.284E-03 0.213E-03 -.264E-03
0.368E+00 0.747E+02 -.392E+02 0.100E+01 -.796E+02 0.416E+02 -.138E+01 0.495E+01 -.241E+01 -.835E-04 0.371E-04 -.420E-04
0.422E+02 -.123E+02 -.656E+02 -.441E+02 0.158E+02 0.696E+02 0.188E+01 -.354E+01 -.396E+01 0.136E-04 -.246E-03 0.101E-03
0.673E+02 0.352E+02 0.316E+02 -.714E+02 -.361E+02 -.352E+02 0.410E+01 0.906E+00 0.364E+01 0.117E-03 -.142E-03 0.142E-03
0.431E+01 -.412E-03 0.274E+00 -.431E+01 0.971E-04 -.275E+00 0.818E-03 0.452E-03 -.110E-03 0.175E-04 0.985E-06 0.549E-05
-.630E+02 0.287E+02 0.606E+02 0.658E+02 -.311E+02 -.647E+02 -.285E+01 0.245E+01 0.412E+01 -.116E-04 -.291E-03 0.265E-03
-.777E+02 -.202E+02 -.431E+02 0.814E+02 0.219E+02 0.469E+02 -.378E+01 -.168E+01 -.384E+01 -.142E-03 -.293E-03 0.212E-03
0.863E+02 -.875E+01 -.179E+01 -.918E+02 0.783E+01 0.231E+01 0.552E+01 0.918E+00 -.505E+00 -.228E-03 0.113E-03 -.581E-04
0.122E+02 -.738E+02 -.336E+02 -.109E+02 0.785E+02 0.364E+02 -.132E+01 -.469E+01 -.283E+01 -.406E-03 0.111E-03 -.148E-04
0.203E+02 -.296E+02 0.694E+02 -.192E+02 0.305E+02 -.748E+02 -.113E+01 -.832E+00 0.540E+01 -.311E-03 0.173E-03 0.104E-04
-.100E+03 0.215E+03 -.147E+02 0.132E+03 -.231E+03 0.146E+02 -.313E+02 0.154E+02 0.872E-01 -.164E-02 -.461E-03 -.274E-02
-.165E+03 0.144E+03 -.676E+02 0.175E+03 -.165E+03 0.881E+02 -.107E+02 0.211E+02 -.205E+02 0.180E-02 0.199E-03 0.362E-02
0.122E+03 -.230E+02 -.150E+03 -.122E+03 0.124E+02 0.180E+03 0.423E+00 0.106E+02 -.302E+02 -.359E-02 -.350E-02 -.576E-03
-----------------------------------------------------------------------------------------------
0.317E+02 -.337E+02 0.471E+02 0.284E-13 -.149E-12 0.568E-13 -.317E+02 0.337E+02 -.471E+02 -.571E-02 -.506E-02 0.190E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.85571 9.30793 10.08858 0.029208 -0.067583 0.031028
7.49899 11.81625 9.05611 0.019081 0.008730 -0.024833
7.52900 13.03398 9.60434 0.026156 -0.038417 0.004039
4.59113 7.37137 11.53797 0.036248 0.009230 -0.027766
8.27505 10.64408 9.57494 0.015672 -0.009237 0.004114
4.10445 11.44809 10.31109 -0.016494 0.027359 -0.016688
6.88828 11.63602 8.16485 -0.044470 -0.019307 -0.025084
6.95538 13.86298 9.19060 -0.026652 0.061914 -0.017330
8.13421 13.24047 10.49037 0.021835 0.015038 0.019328
4.85856 6.41269 12.00343 -0.014562 -0.013381 0.005960
4.22549 8.06272 12.31380 0.005031 0.004038 -0.014083
3.78234 7.19702 10.80808 0.015506 -0.003496 -0.002777
24.64121 9.99575 9.69489 -0.000501 0.000125 0.000285
8.83205 10.16098 8.75001 -0.030805 0.010016 0.042281
9.00865 10.98053 10.32598 0.000405 0.003900 -0.002421
3.02323 11.26482 10.41041 -0.006373 -0.005278 0.017520
4.36293 12.36407 10.86390 0.020877 0.001561 -0.005329
4.33664 11.60226 9.24442 0.000023 0.005017 -0.001675
5.77104 7.87788 10.90879 -0.039461 0.016035 -0.007358
7.47092 9.64283 10.21399 -0.013713 -0.000132 0.015069
4.82127 10.34827 10.86443 0.002989 -0.006133 0.005723
-----------------------------------------------------------------------------------
total drift: 0.002416 0.000292 -0.018857
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1735926531 eV
energy without entropy= -112.1793905585 energy(sigma->0) = -112.17552529
d Force = 0.5881034E-03[ 0.378E-03, 0.798E-03] d Energy = 0.5597001E-03 0.284E-04
d Force = 0.5680400E+00[ 0.573E+00, 0.564E+00] d Ewald = 0.5680388E+00 0.124E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000560 1 .order -0.000588 -0.000798 -0.000378
(g-gl).g = 0.329E-02 g.g = 0.304E-02 gl.gl = 0.432E-02
g(Force) = 0.304E-02 g(Stress)= 0.000E+00 ortho =-0.964E-04
gamma = 0.76102
trial = 0.26881
opt step = 0.51150 (harmonic = 0.51150) maximal distance =0.01059972
next E = -112.173792 (d E = -0.00076)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 191( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.1157866E-02 (-0.1800375E-01)
number of electron 53.9999956 magnetization 2.0000003
augmentation part 2.4558537 magnetization 0.0426080
free energy = -0.112172441213E+03 energy without entropy= -0.112178239118E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 191( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.9217553E-03 (-0.3705528E-03)
number of electron 53.9999956 magnetization 2.0000003
augmentation part 2.4557669 magnetization 0.0425868
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0427
1.0427
free energy = -0.112173362968E+03 energy without entropy= -0.112179160873E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 191( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2417696E-03 (-0.8383395E-05)
number of electron 53.9999956 magnetization 2.0000003
augmentation part 2.4557824 magnetization 0.0425796
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5019
0.8970 2.1069
free energy = -0.112173604738E+03 energy without entropy= -0.112179402643E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 191( 4) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.1531098E-03 (-0.6140151E-05)
number of electron 53.9999956 magnetization 2.0000002
augmentation part 2.4557866 magnetization 0.0425713
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2993
2.3012 0.9060 0.6906
free energy = -0.112173451628E+03 energy without entropy= -0.112179249533E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 191( 5) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2982244E-03 (-0.1079710E-05)
number of electron 53.9999956 magnetization 2.0000002
augmentation part 2.4557777 magnetization 0.0425736
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3160
2.3865 1.1089 1.1089 0.6596
free energy = -0.112173749852E+03 energy without entropy= -0.112179547757E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 191( 6) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.1669386E-05 (-0.5859774E-06)
number of electron 53.9999956 magnetization 2.0000002
augmentation part 2.4557777 magnetization 0.0425736
free energy = -0.112173751521E+03 energy without entropy= -0.112179549427E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9776 2 -59.0096 3 -58.8382 4 -59.4705 5 -59.9571
6 -59.6704 7 -42.2549 8 -42.2435 9 -42.2044 10 -41.7683
11 -41.6883 12 -41.7791 13 -16.7959 14 -41.9710 15 -41.9955
16 -41.9041 17 -41.8929 18 -41.9889 19 -80.3385 20 -80.5001
21 -80.5248
E-fermi : -4.2449 XC(G=0): -0.2665 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5633 1.00000
2 -25.0316 1.00000
3 -24.8359 1.00000
4 -19.5827 1.00000
5 -17.1980 1.00000
6 -16.7876 1.00000
7 -16.5201 1.00000
8 -14.2748 1.00000
9 -12.9641 1.00000
10 -12.1278 1.00000
11 -11.8630 1.00000
12 -11.4879 1.00000
13 -11.0247 1.00000
14 -10.9423 1.00000
15 -10.8277 1.00000
16 -10.5069 1.00000
17 -10.3124 1.00000
18 -9.9794 1.00000
19 -9.2208 1.00000
20 -8.3011 1.00000
21 -7.5791 1.00000
22 -7.5335 1.00000
23 -7.4391 1.00000
24 -7.2466 1.00000
25 -6.8519 1.00000
26 -6.6621 1.00000
27 -6.4853 1.00000
28 -4.4133 1.00000
29 -1.4185 -0.00000
30 -0.5325 -0.00000
31 -0.2777 -0.00000
32 -0.1718 -0.00000
33 -0.0513 -0.00000
34 0.0346 -0.00000
35 0.1734 -0.00000
36 0.2062 -0.00000
37 0.2508 -0.00000
38 0.2863 -0.00000
39 0.3237 -0.00000
40 0.3625 -0.00000
41 0.3749 -0.00000
42 0.3955 -0.00000
43 0.4038 -0.00000
44 0.4670 -0.00000
45 0.5029 -0.00000
46 0.5165 -0.00000
47 0.5513 -0.00000
48 0.5880 -0.00000
49 0.6127 -0.00000
50 0.6565 -0.00000
51 0.6649 -0.00000
52 0.6886 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4466 1.00000
2 -24.9094 1.00000
3 -24.7328 1.00000
4 -19.5697 1.00000
5 -17.1618 1.00000
6 -16.7595 1.00000
7 -16.4928 1.00000
8 -14.2329 1.00000
9 -12.8837 1.00000
10 -12.0739 1.00000
11 -11.8258 1.00000
12 -11.4239 1.00000
13 -10.9633 1.00000
14 -10.8903 1.00000
15 -10.8026 1.00000
16 -10.4780 1.00000
17 -10.2917 1.00000
18 -9.9596 1.00000
19 -9.1499 1.00000
20 -8.0191 1.00000
21 -7.4862 1.00000
22 -7.3042 1.00000
23 -7.1707 1.00000
24 -6.8094 1.00000
25 -6.5617 1.00000
26 -6.4218 1.00000
27 -2.7678 -0.00000
28 -1.3441 -0.00000
29 -0.4729 -0.00000
30 -0.2092 -0.00000
31 -0.1288 -0.00000
32 0.0514 -0.00000
33 0.1105 -0.00000
34 0.2123 -0.00000
35 0.2868 -0.00000
36 0.3056 -0.00000
37 0.3715 -0.00000
38 0.3973 -0.00000
39 0.4511 -0.00000
40 0.4783 -0.00000
41 0.4868 -0.00000
42 0.5133 -0.00000
43 0.5233 -0.00000
44 0.5578 -0.00000
45 0.5698 -0.00000
46 0.6323 -0.00000
47 0.6591 -0.00000
48 0.6888 -0.00000
49 0.7205 -0.00000
50 0.7317 -0.00000
51 0.7513 -0.00000
52 0.7868 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.680 27.464 0.000 -0.003 0.002 -0.000 -0.006 0.004
27.464 38.333 0.000 -0.004 0.003 -0.000 -0.008 0.005
0.000 0.000 4.364 -0.000 -0.000 8.142 -0.000 -0.001
-0.003 -0.004 -0.000 4.368 0.002 -0.000 8.149 0.003
0.002 0.003 -0.000 0.002 4.364 -0.001 0.003 8.141
-0.000 -0.000 8.142 -0.000 -0.001 15.199 -0.000 -0.001
-0.006 -0.008 -0.000 8.149 0.003 -0.000 15.213 0.005
0.004 0.005 -0.001 0.003 8.141 -0.001 0.005 15.198
pseudopotential strength for first ion, spin component: 2
19.610 27.368 0.001 0.020 0.009 0.003 0.038 0.016
27.368 38.199 0.002 0.028 0.012 0.004 0.052 0.022
0.001 0.002 4.339 -0.001 -0.001 8.096 -0.002 -0.002
0.020 0.028 -0.001 4.328 -0.003 -0.002 8.076 -0.006
0.009 0.012 -0.001 -0.003 4.340 -0.002 -0.006 8.097
0.003 0.004 8.096 -0.002 -0.002 15.115 -0.003 -0.004
0.038 0.052 -0.002 8.076 -0.006 -0.003 15.078 -0.011
0.016 0.022 -0.002 -0.006 8.097 -0.004 -0.011 15.116
total augmentation occupancy for first ion, spin component: 1
10.154 -5.305 -0.100 2.940 0.842 0.049 -1.060 -0.300
-5.305 3.096 0.074 -1.971 -0.589 -0.034 0.625 0.183
-0.100 0.074 5.182 -0.390 -0.308 -1.672 0.145 0.134
2.940 -1.971 -0.390 3.079 -0.707 0.145 -0.807 0.284
0.842 -0.589 -0.308 -0.707 5.526 0.134 0.285 -1.807
0.049 -0.034 -1.672 0.145 0.134 0.563 -0.053 -0.053
-1.060 0.625 0.145 -0.807 0.285 -0.053 0.249 -0.104
-0.300 0.183 0.134 0.284 -1.807 -0.053 -0.104 0.616
total augmentation occupancy for first ion, spin component: 2
0.598 -0.406 0.011 0.041 0.008 -0.002 0.021 0.007
-0.406 0.378 -0.021 -0.310 -0.086 0.002 0.015 0.005
0.011 -0.021 0.109 0.020 0.005 -0.044 0.001 0.002
0.041 -0.310 0.020 0.629 0.148 0.002 -0.062 -0.006
0.008 -0.086 0.005 0.148 0.155 0.002 -0.004 -0.051
-0.002 0.002 -0.044 0.002 0.002 0.017 -0.001 -0.001
0.021 0.015 0.001 -0.062 -0.004 -0.001 0.009 -0.003
0.007 0.005 0.002 -0.006 -0.051 -0.001 -0.003 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1022.44750 2686.31248 615.21301 266.78298 -665.36448 -487.54731
Hartree 1615.71154 3126.58920 1492.72755 255.83135 -532.85285 -419.33274
E(xc) -214.84435 -214.18784 -215.28263 -0.13441 -0.23151 0.15804
Local -3200.26487 -6368.46013 -2688.64079 -521.41424 1186.46131 905.25381
n-local -88.42713 -89.47296 -94.68120 1.18325 -4.25563 -3.24307
augment 13.91075 14.17585 15.43515 -0.32774 1.29938 0.70149
Kinetic 847.34152 841.39168 871.07711 -1.85315 14.79615 4.06796
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1808883 -2.7075634 -3.2076436 0.0680217 -0.1476361 0.0581651
in kB -0.4246956 -0.3614997 -0.4282678 0.0090819 -0.0197116 0.0077659
external PRESSURE = -0.4048210 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.396E+02 0.521E+02 0.137E+03 -.409E+02 -.522E+02 -.138E+03 0.141E+01 0.128E+00 0.553E+00 0.110E-02 -.118E-02 0.629E-03
-.269E+02 -.642E+02 0.131E+03 0.269E+02 0.639E+02 -.131E+03 0.735E-01 0.200E+00 0.240E+00 -.769E-03 0.410E-03 0.600E-03
-.414E+02 -.204E+03 -.179E+02 0.413E+02 0.204E+03 0.184E+02 0.127E+00 -.535E+00 -.433E+00 0.101E-02 0.965E-03 -.144E-02
0.142E+03 0.143E+03 -.952E+02 -.147E+03 -.146E+03 0.985E+02 0.544E+01 0.242E+01 -.336E+01 -.276E-03 -.144E-02 0.277E-03
-.200E+03 -.215E+02 0.574E+02 0.205E+03 0.255E+02 -.598E+02 -.464E+01 -.408E+01 0.237E+01 -.153E-02 -.274E-02 0.293E-02
0.162E+03 -.150E+03 0.373E+02 -.166E+03 0.156E+03 -.397E+02 0.355E+01 -.544E+01 0.233E+01 -.214E-02 0.129E-02 -.376E-03
0.262E+02 -.608E+01 0.774E+02 -.294E+02 0.515E+01 -.820E+02 0.317E+01 0.898E+00 0.462E+01 -.228E-03 0.412E-04 0.103E-03
0.226E+02 -.704E+02 0.239E+02 -.257E+02 0.748E+02 -.261E+02 0.303E+01 -.437E+01 0.219E+01 0.131E-03 0.179E-03 -.103E-03
-.422E+02 -.425E+02 -.502E+02 0.454E+02 0.436E+02 0.548E+02 -.315E+01 -.109E+01 -.460E+01 0.240E-03 0.221E-03 -.761E-04
0.279E+00 0.746E+02 -.392E+02 0.110E+01 -.796E+02 0.416E+02 -.139E+01 0.495E+01 -.242E+01 -.751E-04 -.943E-05 -.506E-05
0.422E+02 -.123E+02 -.656E+02 -.441E+02 0.158E+02 0.696E+02 0.188E+01 -.354E+01 -.396E+01 -.133E-04 -.249E-03 0.112E-03
0.673E+02 0.353E+02 0.315E+02 -.714E+02 -.362E+02 -.352E+02 0.411E+01 0.915E+00 0.364E+01 0.679E-04 -.170E-03 0.157E-03
0.431E+01 -.508E-03 0.274E+00 -.431E+01 0.187E-03 -.275E+00 0.826E-03 0.449E-03 -.108E-03 0.247E-04 0.895E-06 0.636E-05
-.630E+02 0.287E+02 0.605E+02 0.658E+02 -.312E+02 -.646E+02 -.285E+01 0.245E+01 0.411E+01 -.740E-04 -.312E-03 0.309E-03
-.776E+02 -.202E+02 -.432E+02 0.814E+02 0.219E+02 0.471E+02 -.378E+01 -.168E+01 -.386E+01 -.182E-03 -.348E-03 0.222E-03
0.863E+02 -.890E+01 -.188E+01 -.918E+02 0.799E+01 0.241E+01 0.553E+01 0.905E+00 -.511E+00 -.248E-03 0.855E-04 -.152E-04
0.121E+02 -.739E+02 -.335E+02 -.107E+02 0.786E+02 0.363E+02 -.134E+01 -.470E+01 -.282E+01 -.401E-03 0.756E-04 0.168E-04
0.203E+02 -.296E+02 0.694E+02 -.192E+02 0.304E+02 -.748E+02 -.113E+01 -.824E+00 0.540E+01 -.336E-03 0.113E-03 0.402E-04
-.100E+03 0.215E+03 -.142E+02 0.131E+03 -.231E+03 0.141E+02 -.313E+02 0.154E+02 0.153E+00 -.132E-02 -.830E-03 -.175E-02
-.165E+03 0.143E+03 -.678E+02 0.175E+03 -.165E+03 0.883E+02 -.107E+02 0.211E+02 -.205E+02 0.122E-02 -.296E-03 0.313E-02
0.122E+03 -.228E+02 -.150E+03 -.123E+03 0.122E+02 0.180E+03 0.512E+00 0.106E+02 -.302E+02 -.323E-02 -.310E-02 -.149E-03
-----------------------------------------------------------------------------------------------
0.314E+02 -.338E+02 0.470E+02 0.568E-13 0.213E-13 0.568E-13 -.314E+02 0.338E+02 -.470E+02 -.704E-02 -.730E-02 0.462E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.85438 9.30806 10.08911 0.076554 -0.048656 0.004937
7.49884 11.81728 9.05645 0.047287 -0.068513 -0.010021
7.53054 13.03478 9.60211 0.051928 0.026186 0.052614
4.59134 7.37013 11.53717 0.034336 0.016748 -0.019253
8.27538 10.64477 9.57654 -0.009743 -0.006742 -0.011043
4.10335 11.44798 10.31138 -0.002944 0.024964 -0.027591
6.88633 11.63478 8.16808 -0.061614 -0.022618 -0.051092
6.95703 13.86373 9.18905 -0.036012 0.069512 -0.025927
8.13924 13.24421 10.48599 0.007869 0.003463 0.002532
4.85982 6.41240 12.00329 -0.009373 -0.021050 0.008929
4.22521 8.06153 12.31271 0.005459 0.005199 -0.013195
3.78228 7.19424 10.80849 0.009185 -0.004318 -0.012430
24.64116 9.99582 9.69487 -0.000554 0.000196 0.000425
8.83270 10.16096 8.75226 -0.029083 0.014300 0.040359
9.00764 10.98044 10.32841 0.013490 0.015994 0.003475
3.02208 11.26736 10.41198 -0.012808 -0.009171 0.020158
4.36467 12.36393 10.86253 0.022405 0.004524 -0.000085
4.33481 11.60054 9.24419 -0.002656 0.005035 0.001304
5.76996 7.87782 10.90687 -0.038690 -0.005683 0.005773
7.47103 9.64344 10.21525 -0.055892 -0.007551 0.014941
4.81875 10.34677 10.86426 -0.009142 0.008182 0.015189
-----------------------------------------------------------------------------------
total drift: 0.003550 -0.001406 -0.021844
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1737515215 eV
energy without entropy= -112.1795494268 energy(sigma->0) = -112.17568416
d Force = 0.1699567E-03[-0.179E-05, 0.342E-03] d Energy = 0.1588683E-03 0.111E-04
d Force = 0.5205230E+00[ 0.524E+00, 0.517E+00] d Ewald = 0.5205222E+00 0.877E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 192( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.7707984E-03 (-0.1851344E-01)
number of electron 53.9999951 magnetization 2.0000002
augmentation part 2.4559650 magnetization 0.0425311
free energy = -0.112172979054E+03 energy without entropy= -0.112178776959E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 192( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.9484075E-03 (-0.3842542E-03)
number of electron 53.9999951 magnetization 2.0000002
augmentation part 2.4560928 magnetization 0.0424981
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0353
1.0353
free energy = -0.112173927461E+03 energy without entropy= -0.112179725366E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 192( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2649296E-03 (-0.9738237E-05)
number of electron 53.9999951 magnetization 2.0000002
augmentation part 2.4560103 magnetization 0.0425022
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4708
0.8964 2.0452
free energy = -0.112174192391E+03 energy without entropy= -0.112179990296E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 192( 4) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.1399199E-03 (-0.5355937E-05)
number of electron 53.9999951 magnetization 2.0000002
augmentation part 2.4559992 magnetization 0.0424898
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2959
2.2556 0.8970 0.7350
free energy = -0.112174052471E+03 energy without entropy= -0.112179850376E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 192( 5) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2406977E-03 (-0.1079689E-05)
number of electron 53.9999951 magnetization 2.0000002
augmentation part 2.4560165 magnetization 0.0424889
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2907
2.3849 1.0595 1.0595 0.6590
free energy = -0.112174293168E+03 energy without entropy= -0.112180091074E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 192( 6) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.6080548E-04 (-0.3123270E-06)
number of electron 53.9999951 magnetization 2.0000002
augmentation part 2.4560326 magnetization 0.0424871
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2352
2.4513 1.1639 1.1639 0.7424 0.6547
free energy = -0.112174353974E+03 energy without entropy= -0.112180151879E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 192( 7) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2718403E-05 (-0.6076118E-07)
number of electron 53.9999951 magnetization 2.0000002
augmentation part 2.4560326 magnetization 0.0424871
free energy = -0.112174356692E+03 energy without entropy= -0.112180154598E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9760 2 -59.0119 3 -58.8403 4 -59.4715 5 -59.9579
6 -59.6683 7 -42.2532 8 -42.2318 9 -42.2079 10 -41.7655
11 -41.6861 12 -41.7780 13 -17.1325 14 -41.9801 15 -41.9977
16 -41.9037 17 -41.8927 18 -41.9911 19 -80.3468 20 -80.5015
21 -80.5171
E-fermi : -4.2401 XC(G=0): -0.2677 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5634 1.00000
2 -25.0253 1.00000
3 -24.8461 1.00000
4 -19.5815 1.00000
5 -17.1990 1.00000
6 -16.7865 1.00000
7 -16.5230 1.00000
8 -14.2748 1.00000
9 -12.9651 1.00000
10 -12.1244 1.00000
11 -11.8637 1.00000
12 -11.4926 1.00000
13 -11.0256 1.00000
14 -10.9423 1.00000
15 -10.8255 1.00000
16 -10.5108 1.00000
17 -10.3159 1.00000
18 -9.9772 1.00000
19 -9.2200 1.00000
20 -8.3018 1.00000
21 -7.5779 1.00000
22 -7.5334 1.00000
23 -7.4392 1.00000
24 -7.2474 1.00000
25 -6.8514 1.00000
26 -6.6621 1.00000
27 -6.4864 1.00000
28 -4.4085 1.00000
29 -1.4201 -0.00000
30 -0.5327 -0.00000
31 -0.2768 -0.00000
32 -0.1725 -0.00000
33 -0.0505 -0.00000
34 0.0343 -0.00000
35 0.1726 -0.00000
36 0.2039 -0.00000
37 0.2459 -0.00000
38 0.2843 -0.00000
39 0.3208 -0.00000
40 0.3617 -0.00000
41 0.3723 -0.00000
42 0.3955 -0.00000
43 0.4109 -0.00000
44 0.4712 -0.00000
45 0.5058 -0.00000
46 0.5186 -0.00000
47 0.5528 -0.00000
48 0.5834 -0.00000
49 0.6149 -0.00000
50 0.6528 -0.00000
51 0.6655 -0.00000
52 0.6864 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4470 1.00000
2 -24.9031 1.00000
3 -24.7429 1.00000
4 -19.5684 1.00000
5 -17.1628 1.00000
6 -16.7584 1.00000
7 -16.4956 1.00000
8 -14.2331 1.00000
9 -12.8848 1.00000
10 -12.0703 1.00000
11 -11.8263 1.00000
12 -11.4286 1.00000
13 -10.9645 1.00000
14 -10.8905 1.00000
15 -10.8003 1.00000
16 -10.4817 1.00000
17 -10.2953 1.00000
18 -9.9574 1.00000
19 -9.1492 1.00000
20 -8.0201 1.00000
21 -7.4844 1.00000
22 -7.3050 1.00000
23 -7.1712 1.00000
24 -6.8086 1.00000
25 -6.5620 1.00000
26 -6.4234 1.00000
27 -2.7622 -0.00000
28 -1.3460 -0.00000
29 -0.4702 -0.00000
30 -0.2076 -0.00000
31 -0.1294 -0.00000
32 0.0511 -0.00000
33 0.1103 -0.00000
34 0.2088 -0.00000
35 0.2828 -0.00000
36 0.3013 -0.00000
37 0.3695 -0.00000
38 0.3965 -0.00000
39 0.4471 -0.00000
40 0.4818 -0.00000
41 0.4851 -0.00000
42 0.5141 -0.00000
43 0.5215 -0.00000
44 0.5547 -0.00000
45 0.5709 -0.00000
46 0.6335 -0.00000
47 0.6520 -0.00000
48 0.6803 -0.00000
49 0.7166 -0.00000
50 0.7317 -0.00000
51 0.7507 -0.00000
52 0.7847 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.680 27.464 -0.000 -0.003 0.002 -0.000 -0.005 0.004
27.464 38.333 -0.000 -0.004 0.003 -0.000 -0.007 0.005
-0.000 -0.000 4.364 -0.000 -0.000 8.142 -0.000 -0.001
-0.003 -0.004 -0.000 4.368 0.002 -0.000 8.149 0.003
0.002 0.003 -0.000 0.002 4.364 -0.001 0.003 8.141
-0.000 -0.000 8.142 -0.000 -0.001 15.199 -0.000 -0.001
-0.005 -0.007 -0.000 8.149 0.003 -0.000 15.213 0.005
0.004 0.005 -0.001 0.003 8.141 -0.001 0.005 15.198
pseudopotential strength for first ion, spin component: 2
19.610 27.368 0.001 0.020 0.009 0.002 0.038 0.016
27.368 38.199 0.002 0.028 0.012 0.003 0.053 0.022
0.001 0.002 4.339 -0.001 -0.001 8.096 -0.002 -0.002
0.020 0.028 -0.001 4.328 -0.003 -0.002 8.076 -0.006
0.009 0.012 -0.001 -0.003 4.340 -0.002 -0.006 8.097
0.002 0.003 8.096 -0.002 -0.002 15.115 -0.003 -0.003
0.038 0.053 -0.002 8.076 -0.006 -0.003 15.078 -0.011
0.016 0.022 -0.002 -0.006 8.097 -0.003 -0.011 15.116
total augmentation occupancy for first ion, spin component: 1
10.166 -5.313 -0.123 2.942 0.845 0.058 -1.061 -0.301
-5.313 3.100 0.088 -1.972 -0.590 -0.039 0.626 0.184
-0.123 0.088 5.193 -0.400 -0.299 -1.676 0.149 0.131
2.942 -1.972 -0.400 3.079 -0.705 0.149 -0.807 0.283
0.845 -0.590 -0.299 -0.705 5.530 0.131 0.284 -1.809
0.058 -0.039 -1.676 0.149 0.131 0.565 -0.055 -0.052
-1.061 0.626 0.149 -0.807 0.284 -0.055 0.249 -0.104
-0.301 0.184 0.131 0.283 -1.809 -0.052 -0.104 0.617
total augmentation occupancy for first ion, spin component: 2
0.599 -0.407 0.010 0.041 0.008 -0.002 0.022 0.007
-0.407 0.378 -0.021 -0.310 -0.086 0.002 0.015 0.005
0.010 -0.021 0.109 0.019 0.005 -0.044 0.001 0.001
0.041 -0.310 0.019 0.629 0.148 0.002 -0.062 -0.006
0.008 -0.086 0.005 0.148 0.155 0.002 -0.004 -0.051
-0.002 0.002 -0.044 0.002 0.002 0.017 -0.001 -0.001
0.022 0.015 0.001 -0.062 -0.004 -0.001 0.009 -0.003
0.007 0.005 0.001 -0.006 -0.051 -0.001 -0.003 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1022.69777 2686.90502 613.78016 268.31205 -665.76885 -486.92940
Hartree 1615.71621 3126.89402 1491.80919 256.55472 -532.94109 -418.76198
E(xc) -214.84275 -214.18761 -215.28651 -0.13188 -0.23135 0.15833
Local -3200.47799 -6369.34678 -2686.34561 -523.54656 1186.93367 904.02580
n-local -88.44853 -89.45467 -94.68545 1.20177 -4.27741 -3.24121
augment 13.91727 14.17585 15.43954 -0.33205 1.30150 0.70416
Kinetic 847.31997 841.32440 871.16100 -1.95608 14.81378 4.08019
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1739035 -2.7456126 -3.1835371 0.1019659 -0.1697473 0.0358878
in kB -0.4237630 -0.3665799 -0.4250493 0.0136139 -0.0226638 0.0047915
external PRESSURE = -0.4051307 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.394E+02 0.516E+02 0.137E+03 -.407E+02 -.518E+02 -.138E+03 0.139E+01 0.189E+00 0.548E+00 0.409E-03 -.856E-03 0.530E-03
-.269E+02 -.642E+02 0.131E+03 0.268E+02 0.639E+02 -.131E+03 0.635E-01 0.207E+00 0.256E+00 0.122E-02 -.287E-03 0.478E-03
-.414E+02 -.204E+03 -.177E+02 0.413E+02 0.204E+03 0.181E+02 0.125E+00 -.519E+00 -.459E+00 0.264E-02 0.782E-03 -.574E-03
0.142E+03 0.143E+03 -.954E+02 -.147E+03 -.146E+03 0.988E+02 0.544E+01 0.243E+01 -.336E+01 0.980E-03 -.111E-02 -.195E-03
-.200E+03 -.214E+02 0.571E+02 0.205E+03 0.255E+02 -.595E+02 -.465E+01 -.407E+01 0.238E+01 0.124E-02 0.134E-04 0.690E-03
0.162E+03 -.150E+03 0.373E+02 -.166E+03 0.156E+03 -.396E+02 0.355E+01 -.545E+01 0.233E+01 0.190E-03 -.493E-03 0.153E-03
0.263E+02 -.602E+01 0.772E+02 -.296E+02 0.509E+01 -.819E+02 0.318E+01 0.905E+00 0.460E+01 0.776E-04 -.382E-04 0.114E-04
0.226E+02 -.703E+02 0.239E+02 -.256E+02 0.747E+02 -.261E+02 0.302E+01 -.436E+01 0.218E+01 0.335E-03 0.235E-03 -.110E-03
-.423E+02 -.426E+02 -.500E+02 0.455E+02 0.437E+02 0.546E+02 -.317E+01 -.111E+01 -.459E+01 0.466E-03 0.877E-04 -.131E-03
0.230E+00 0.746E+02 -.393E+02 0.115E+01 -.796E+02 0.417E+02 -.139E+01 0.494E+01 -.242E+01 0.187E-03 -.792E-04 -.435E-04
0.422E+02 -.122E+02 -.656E+02 -.441E+02 0.158E+02 0.696E+02 0.188E+01 -.354E+01 -.396E+01 0.221E-03 -.213E-03 0.574E-04
0.673E+02 0.354E+02 0.315E+02 -.714E+02 -.363E+02 -.351E+02 0.411E+01 0.924E+00 0.364E+01 0.256E-03 -.198E-03 0.501E-04
0.431E+01 -.609E-03 0.274E+00 -.431E+01 0.283E-03 -.275E+00 0.820E-03 0.444E-03 -.111E-03 -.158E-04 0.117E-05 0.235E-05
-.630E+02 0.288E+02 0.605E+02 0.659E+02 -.312E+02 -.646E+02 -.286E+01 0.246E+01 0.412E+01 0.186E-03 -.633E-04 0.180E-03
-.775E+02 -.202E+02 -.433E+02 0.813E+02 0.219E+02 0.471E+02 -.378E+01 -.167E+01 -.386E+01 0.159E-03 -.615E-04 0.542E-04
0.863E+02 -.903E+01 -.200E+01 -.918E+02 0.812E+01 0.254E+01 0.553E+01 0.895E+00 -.522E+00 -.523E-04 -.196E-04 -.580E-05
0.119E+02 -.739E+02 -.334E+02 -.105E+02 0.786E+02 0.363E+02 -.136E+01 -.470E+01 -.282E+01 -.237E-04 0.265E-05 0.196E-04
0.203E+02 -.295E+02 0.694E+02 -.192E+02 0.303E+02 -.748E+02 -.113E+01 -.815E+00 0.540E+01 0.267E-04 0.161E-05 -.204E-04
-.100E+03 0.215E+03 -.138E+02 0.131E+03 -.231E+03 0.135E+02 -.313E+02 0.154E+02 0.236E+00 -.507E-03 -.752E-03 -.176E-02
-.165E+03 0.143E+03 -.680E+02 0.175E+03 -.164E+03 0.885E+02 -.107E+02 0.211E+02 -.205E+02 0.193E-03 -.884E-03 0.263E-02
0.123E+03 -.227E+02 -.150E+03 -.123E+03 0.121E+02 0.180E+03 0.603E+00 0.107E+02 -.301E+02 -.184E-02 -.253E-02 0.414E-03
-----------------------------------------------------------------------------------------------
0.314E+02 -.339E+02 0.469E+02 0.853E-13 -.497E-13 -.284E-13 -.314E+02 0.339E+02 -.469E+02 0.634E-02 -.645E-02 0.243E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.85426 9.30743 10.08971 0.054988 -0.003284 -0.012516
7.49941 11.81723 9.05662 0.033192 -0.038316 0.003753
7.53281 13.03595 9.60076 0.024626 0.037747 0.010785
4.59206 7.36920 11.53610 0.004268 0.001025 0.004831
8.27555 10.64534 9.57791 -0.026238 -0.012270 0.011029
4.10224 11.44825 10.31124 0.006604 0.006048 -0.014001
6.88350 11.63324 8.17040 -0.051111 -0.019787 -0.040937
6.95808 13.86552 9.18716 -0.013876 0.034596 -0.011522
8.14421 13.24788 10.48181 0.012357 -0.001009 0.011849
4.86089 6.41181 12.00330 -0.005917 -0.015287 0.005346
4.22503 8.06046 12.31145 0.006486 0.005223 -0.013773
3.78237 7.19149 10.80869 0.007227 -0.003652 -0.017473
24.64111 9.99589 9.69485 -0.000605 0.000159 0.000449
8.83288 10.16116 8.75506 -0.015616 0.001617 0.021784
9.00687 10.98060 10.33081 0.014456 0.019830 0.000942
3.02078 11.26968 10.41381 -0.010226 -0.007614 0.018580
4.36668 12.36387 10.86122 0.021304 0.007963 0.001644
4.33300 11.59897 9.24398 -0.003524 0.006611 -0.008501
5.76832 7.87768 10.90509 -0.010682 -0.026951 0.011785
7.47027 9.64390 10.21670 -0.044514 0.000911 0.011385
4.81618 10.34544 10.86432 -0.003199 0.006441 0.004559
-----------------------------------------------------------------------------------
total drift: 0.004713 -0.000852 -0.022610
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1743566923 eV
energy without entropy= -112.1801545977 energy(sigma->0) = -112.17628933
d Force = 0.5984954E-03[ 0.441E-03, 0.756E-03] d Energy = 0.6051709E-03-0.668E-05
d Force = 0.5900519E+00[ 0.594E+00, 0.586E+00] d Ewald = 0.5900519E+00-0.639E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000605 1 .order -0.000598 -0.000756 -0.000441
(g-gl).g = 0.224E-02 g.g = 0.239E-02 gl.gl = 0.304E-02
g(Force) = 0.239E-02 g(Stress)= 0.000E+00 ortho =-0.736E-05
gamma = 0.73771
trial = 0.31735
opt step = 0.76083 (harmonic = 0.76083) maximal distance =0.01192002
next E = -112.174658 (d E = -0.00091)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 193( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.1833851E-02 (-0.3617709E-01)
number of electron 53.9999945 magnetization 2.0000002
augmentation part 2.4562971 magnetization 0.0424264
free energy = -0.112172520123E+03 energy without entropy= -0.112178318029E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 193( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1499167E-02 (-0.7498047E-03)
number of electron 53.9999945 magnetization 2.0000002
augmentation part 2.4564887 magnetization 0.0423809
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0330
1.0330
free energy = -0.112174019290E+03 energy without entropy= -0.112179817195E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 193( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3851741E-03 (-0.1901818E-04)
number of electron 53.9999945 magnetization 2.0000002
augmentation part 2.4563633 magnetization 0.0423874
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4751
0.8974 2.0527
free energy = -0.112174404464E+03 energy without entropy= -0.112180202370E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 193( 4) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.2121346E-03 (-0.1057040E-04)
number of electron 53.9999945 magnetization 2.0000002
augmentation part 2.4563421 magnetization 0.0423709
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2958
2.2511 0.8969 0.7392
free energy = -0.112174192330E+03 energy without entropy= -0.112179990235E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 193( 5) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3470954E-03 (-0.2134986E-05)
number of electron 53.9999945 magnetization 2.0000002
augmentation part 2.4563670 magnetization 0.0423690
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2994
2.3844 1.0769 1.0769 0.6593
free energy = -0.112174539425E+03 energy without entropy= -0.112180337330E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 193( 6) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.9778344E-04 (-0.6059244E-06)
number of electron 53.9999945 magnetization 2.0000002
augmentation part 2.4563944 magnetization 0.0423666
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2413
2.4496 1.1723 1.1723 0.7564 0.6555
free energy = -0.112174637208E+03 energy without entropy= -0.112180435114E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 193( 7) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.2915119E-05 (-0.1070581E-06)
number of electron 53.9999945 magnetization 2.0000002
augmentation part 2.4563944 magnetization 0.0423666
free energy = -0.112174640123E+03 energy without entropy= -0.112180438029E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9739 2 -59.0159 3 -58.8438 4 -59.4726 5 -59.9594
6 -59.6649 7 -42.2511 8 -42.2160 9 -42.2135 10 -41.7609
11 -41.6826 12 -41.7758 13 -16.9327 14 -41.9936 15 -42.0014
16 -41.9025 17 -41.8919 18 -41.9938 19 -80.3582 20 -80.5015
21 -80.5079
E-fermi : -4.2335 XC(G=0): -0.2699 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5640 1.00000
2 -25.0165 1.00000
3 -24.8593 1.00000
4 -19.5802 1.00000
5 -17.2005 1.00000
6 -16.7849 1.00000
7 -16.5268 1.00000
8 -14.2752 1.00000
9 -12.9667 1.00000
10 -12.1198 1.00000
11 -11.8648 1.00000
12 -11.4991 1.00000
13 -11.0269 1.00000
14 -10.9424 1.00000
15 -10.8220 1.00000
16 -10.5160 1.00000
17 -10.3202 1.00000
18 -9.9745 1.00000
19 -9.2191 1.00000
20 -8.3030 1.00000
21 -7.5762 1.00000
22 -7.5332 1.00000
23 -7.4397 1.00000
24 -7.2482 1.00000
25 -6.8511 1.00000
26 -6.6621 1.00000
27 -6.4876 1.00000
28 -4.4018 1.00000
29 -1.4228 -0.00000
30 -0.5309 -0.00000
31 -0.2742 -0.00000
32 -0.1750 -0.00000
33 -0.0496 -0.00000
34 0.0321 -0.00000
35 0.1725 -0.00000
36 0.2038 -0.00000
37 0.2406 -0.00000
38 0.2823 -0.00000
39 0.3176 -0.00000
40 0.3615 -0.00000
41 0.3709 -0.00000
42 0.3947 -0.00000
43 0.4150 -0.00000
44 0.4704 -0.00000
45 0.4994 -0.00000
46 0.5192 -0.00000
47 0.5472 -0.00000
48 0.5806 -0.00000
49 0.6141 -0.00000
50 0.6471 -0.00000
51 0.6639 -0.00000
52 0.6819 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4483 1.00000
2 -24.8942 1.00000
3 -24.7558 1.00000
4 -19.5671 1.00000
5 -17.1642 1.00000
6 -16.7568 1.00000
7 -16.4994 1.00000
8 -14.2336 1.00000
9 -12.8867 1.00000
10 -12.0654 1.00000
11 -11.8273 1.00000
12 -11.4351 1.00000
13 -10.9664 1.00000
14 -10.8909 1.00000
15 -10.7967 1.00000
16 -10.4867 1.00000
17 -10.2997 1.00000
18 -9.9548 1.00000
19 -9.1485 1.00000
20 -8.0216 1.00000
21 -7.4817 1.00000
22 -7.3064 1.00000
23 -7.1715 1.00000
24 -6.8079 1.00000
25 -6.5625 1.00000
26 -6.4253 1.00000
27 -2.7545 -0.00000
28 -1.3491 -0.00000
29 -0.4683 -0.00000
30 -0.2034 -0.00000
31 -0.1317 -0.00000
32 0.0515 -0.00000
33 0.1086 -0.00000
34 0.2080 -0.00000
35 0.2770 -0.00000
36 0.2998 -0.00000
37 0.3673 -0.00000
38 0.3981 -0.00000
39 0.4445 -0.00000
40 0.4793 -0.00000
41 0.4860 -0.00000
42 0.5118 -0.00000
43 0.5196 -0.00000
44 0.5523 -0.00000
45 0.5701 -0.00000
46 0.6315 -0.00000
47 0.6492 -0.00000
48 0.6763 -0.00000
49 0.7125 -0.00000
50 0.7316 -0.00000
51 0.7504 -0.00000
52 0.7819 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.680 27.464 -0.000 -0.003 0.002 -0.000 -0.005 0.004
27.464 38.333 -0.000 -0.004 0.003 -0.001 -0.007 0.006
-0.000 -0.000 4.364 -0.000 -0.000 8.142 -0.000 -0.001
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0.002 0.003 -0.000 0.002 4.364 -0.001 0.003 8.141
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0.004 0.006 -0.001 0.003 8.141 -0.001 0.005 15.198
pseudopotential strength for first ion, spin component: 2
19.610 27.367 0.001 0.020 0.009 0.002 0.038 0.016
27.367 38.199 0.002 0.028 0.012 0.003 0.053 0.023
0.001 0.002 4.340 -0.001 -0.001 8.096 -0.002 -0.002
0.020 0.028 -0.001 4.328 -0.003 -0.002 8.076 -0.006
0.009 0.012 -0.001 -0.003 4.340 -0.002 -0.006 8.097
0.002 0.003 8.096 -0.002 -0.002 15.115 -0.003 -0.003
0.038 0.053 -0.002 8.076 -0.006 -0.003 15.078 -0.011
0.016 0.023 -0.002 -0.006 8.097 -0.003 -0.011 15.116
total augmentation occupancy for first ion, spin component: 1
10.184 -5.323 -0.155 2.944 0.848 0.070 -1.061 -0.303
-5.323 3.107 0.108 -1.974 -0.593 -0.047 0.626 0.185
-0.155 0.108 5.208 -0.413 -0.286 -1.682 0.154 0.126
2.944 -1.974 -0.413 3.078 -0.702 0.154 -0.806 0.282
0.848 -0.593 -0.286 -0.702 5.535 0.126 0.283 -1.811
0.070 -0.047 -1.682 0.154 0.126 0.567 -0.057 -0.050
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-0.303 0.185 0.126 0.282 -1.811 -0.050 -0.103 0.618
total augmentation occupancy for first ion, spin component: 2
0.599 -0.407 0.010 0.041 0.008 -0.001 0.022 0.007
-0.407 0.379 -0.020 -0.310 -0.086 0.002 0.015 0.005
0.010 -0.020 0.109 0.018 0.005 -0.044 0.001 0.001
0.041 -0.310 0.018 0.629 0.147 0.002 -0.062 -0.006
0.008 -0.086 0.005 0.147 0.154 0.002 -0.004 -0.051
-0.001 0.002 -0.044 0.002 0.002 0.017 -0.001 -0.001
0.022 0.015 0.001 -0.062 -0.004 -0.001 0.009 -0.003
0.007 0.005 0.001 -0.006 -0.051 -0.001 -0.003 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1023.04300 2687.72407 611.77918 270.45161 -666.33541 -486.07486
Hartree 1615.71518 3127.30787 1490.52767 257.56354 -533.06124 -417.96685
E(xc) -214.84029 -214.18706 -215.29172 -0.12836 -0.23112 0.15870
Local -3200.76444 -6370.56535 -2683.14435 -526.52459 1187.59062 902.32017
n-local -88.47457 -89.43307 -94.68661 1.22492 -4.30804 -3.23905
augment 13.92622 14.17557 15.44543 -0.33798 1.30451 0.70785
Kinetic 847.28602 841.22572 871.27325 -2.09924 14.83863 4.09611
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1647251 -2.8081025 -3.1529865 0.1498864 -0.2020470 0.0020748
in kB -0.4225376 -0.3749232 -0.4209703 0.0200120 -0.0269763 0.0002770
external PRESSURE = -0.4061437 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.391E+02 0.510E+02 0.137E+03 -.405E+02 -.512E+02 -.138E+03 0.136E+01 0.267E+00 0.545E+00 0.120E-02 -.104E-02 0.461E-03
-.267E+02 -.642E+02 0.131E+03 0.267E+02 0.640E+02 -.131E+03 0.492E-01 0.217E+00 0.280E+00 0.199E-02 -.429E-03 0.570E-03
-.414E+02 -.204E+03 -.174E+02 0.413E+02 0.204E+03 0.178E+02 0.120E+00 -.500E+00 -.495E+00 0.386E-02 0.943E-03 -.855E-03
0.142E+03 0.144E+03 -.956E+02 -.147E+03 -.146E+03 0.990E+02 0.544E+01 0.243E+01 -.337E+01 0.164E-02 -.152E-02 -.418E-03
-.200E+03 -.214E+02 0.568E+02 0.205E+03 0.254E+02 -.591E+02 -.466E+01 -.407E+01 0.238E+01 0.200E-02 -.608E-04 0.887E-03
0.162E+03 -.151E+03 0.372E+02 -.165E+03 0.156E+03 -.396E+02 0.354E+01 -.546E+01 0.234E+01 0.696E-03 -.589E-03 0.261E-05
0.265E+02 -.594E+01 0.770E+02 -.298E+02 0.501E+01 -.816E+02 0.320E+01 0.913E+00 0.458E+01 0.214E-03 -.595E-04 0.560E-05
0.226E+02 -.702E+02 0.239E+02 -.256E+02 0.745E+02 -.261E+02 0.301E+01 -.433E+01 0.217E+01 0.537E-03 0.266E-03 -.156E-03
-.425E+02 -.427E+02 -.497E+02 0.458E+02 0.439E+02 0.543E+02 -.320E+01 -.113E+01 -.457E+01 0.682E-03 0.722E-04 -.208E-03
0.161E+00 0.746E+02 -.393E+02 0.122E+01 -.795E+02 0.418E+02 -.139E+01 0.494E+01 -.243E+01 0.328E-03 -.112E-03 -.888E-04
0.423E+02 -.122E+02 -.656E+02 -.442E+02 0.157E+02 0.696E+02 0.189E+01 -.353E+01 -.396E+01 0.372E-03 -.294E-03 0.573E-04
0.673E+02 0.355E+02 0.314E+02 -.715E+02 -.365E+02 -.350E+02 0.412E+01 0.938E+00 0.363E+01 0.419E-03 -.275E-03 0.269E-04
0.431E+01 -.749E-03 0.274E+00 -.431E+01 0.418E-03 -.275E+00 0.804E-03 0.441E-03 -.116E-03 -.419E-04 0.120E-05 0.977E-06
-.631E+02 0.288E+02 0.604E+02 0.660E+02 -.313E+02 -.646E+02 -.287E+01 0.247E+01 0.413E+01 0.307E-03 -.931E-04 0.238E-03
-.775E+02 -.202E+02 -.434E+02 0.812E+02 0.219E+02 0.473E+02 -.377E+01 -.167E+01 -.387E+01 0.263E-03 -.101E-03 0.459E-04
0.862E+02 -.920E+01 -.216E+01 -.918E+02 0.831E+01 0.271E+01 0.553E+01 0.881E+00 -.536E+00 0.322E-05 -.102E-04 -.449E-04
0.116E+02 -.739E+02 -.334E+02 -.102E+02 0.786E+02 0.362E+02 -.138E+01 -.470E+01 -.281E+01 0.852E-04 0.362E-04 -.131E-04
0.203E+02 -.294E+02 0.695E+02 -.192E+02 0.302E+02 -.749E+02 -.113E+01 -.802E+00 0.541E+01 0.163E-03 0.167E-04 -.769E-04
-.100E+03 0.215E+03 -.131E+02 0.131E+03 -.231E+03 0.127E+02 -.312E+02 0.154E+02 0.353E+00 0.102E-04 -.858E-03 -.290E-02
-.164E+03 0.143E+03 -.683E+02 0.175E+03 -.164E+03 0.888E+02 -.107E+02 0.210E+02 -.205E+02 0.112E-02 -.103E-02 0.340E-02
0.123E+03 -.226E+02 -.149E+03 -.124E+03 0.118E+02 0.180E+03 0.733E+00 0.108E+02 -.301E+02 -.190E-02 -.347E-02 0.163E-03
-----------------------------------------------------------------------------------------------
0.313E+02 -.340E+02 0.468E+02 0.000E+00 -.178E-14 -.284E-13 -.313E+02 0.340E+02 -.468E+02 0.139E-01 -.861E-02 0.110E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.85409 9.30656 10.09054 0.023324 0.054411 -0.034687
7.50021 11.81715 9.05685 0.013512 0.003547 0.022695
7.53600 13.03760 9.59888 -0.014615 0.052634 -0.047371
4.59307 7.36789 11.53461 -0.039184 -0.021265 0.038578
8.27578 10.64613 9.57982 -0.049743 -0.018731 0.041935
4.10069 11.44863 10.31105 0.018620 -0.017818 0.005833
6.87956 11.63110 8.17366 -0.035662 -0.015364 -0.026539
6.95954 13.86802 9.18451 0.017054 -0.013347 0.008296
8.15116 13.25300 10.47596 0.018386 -0.006997 0.024081
4.86239 6.41097 12.00331 -0.000752 -0.006920 0.000173
4.22477 8.05897 12.30969 0.008308 0.005484 -0.014740
3.78248 7.18764 10.80898 0.004969 -0.002485 -0.024564
24.64103 9.99599 9.69483 -0.000378 0.000381 0.000337
8.83313 10.16145 8.75896 0.003568 -0.015712 -0.004153
9.00580 10.98081 10.33417 0.016066 0.025306 -0.003037
3.01897 11.27291 10.41635 -0.005938 -0.005137 0.016195
4.36949 12.36379 10.85938 0.019925 0.012514 0.003733
4.33048 11.59676 9.24369 -0.004504 0.009188 -0.022420
5.76604 7.87748 10.90262 0.027966 -0.056843 0.019166
7.46922 9.64455 10.21872 -0.027092 0.013018 0.007573
4.81260 10.34359 10.86442 0.006171 0.004137 -0.011082
-----------------------------------------------------------------------------------
total drift: 0.000026 -0.005663 -0.020459
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1746401235 eV
energy without entropy= -112.1804380288 energy(sigma->0) = -112.17657276
d Force = 0.3103556E-03[ 0.473E-05, 0.616E-03] d Energy = 0.2834311E-03 0.269E-04
d Force = 0.8367251E+00[ 0.844E+00, 0.830E+00] d Ewald = 0.8367252E+00-0.117E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 194( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.8071986E-03 (-0.1568037E-01)
number of electron 53.9999941 magnetization 2.0000002
augmentation part 2.4560592 magnetization 0.0423451
free energy = -0.112173830010E+03 energy without entropy= -0.112179627915E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 194( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.8429455E-03 (-0.3080721E-03)
number of electron 53.9999941 magnetization 2.0000002
augmentation part 2.4562381 magnetization 0.0423207
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0471
1.0471
free energy = -0.112174672955E+03 energy without entropy= -0.112180470861E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 194( 3) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2504232E-03 (-0.7844588E-05)
number of electron 53.9999941 magnetization 2.0000002
augmentation part 2.4561850 magnetization 0.0423297
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4970
0.9165 2.0774
free energy = -0.112174923378E+03 energy without entropy= -0.112180721284E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 194( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.1698429E-03 (-0.6797897E-05)
number of electron 53.9999941 magnetization 2.0000002
augmentation part 2.4561788 magnetization 0.0423277
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2825
2.2484 0.8793 0.7197
free energy = -0.112174753536E+03 energy without entropy= -0.112180551441E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 194( 5) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2978200E-03 (-0.1079873E-05)
number of electron 53.9999941 magnetization 2.0000002
augmentation part 2.4562014 magnetization 0.0423231
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3191
2.3778 1.1146 1.1146 0.6693
free energy = -0.112175051356E+03 energy without entropy= -0.112180849261E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 194( 6) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1968605E-05 (-0.9158336E-06)
number of electron 53.9999941 magnetization 2.0000002
augmentation part 2.4562014 magnetization 0.0423231
free energy = -0.112175053324E+03 energy without entropy= -0.112180851230E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9757 2 -59.0212 3 -58.8473 4 -59.4690 5 -59.9652
6 -59.6650 7 -42.2377 8 -42.2245 9 -42.2057 10 -41.7606
11 -41.6860 12 -41.7720 13 -16.9300 14 -41.9928 15 -42.0006
16 -41.8975 17 -41.8869 18 -41.9912 19 -80.3522 20 -80.5132
21 -80.5064
E-fermi : -4.2336 XC(G=0): -0.2705 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5663 1.00000
2 -25.0238 1.00000
3 -24.8560 1.00000
4 -19.5789 1.00000
5 -17.2003 1.00000
6 -16.7829 1.00000
7 -16.5262 1.00000
8 -14.2761 1.00000
9 -12.9650 1.00000
10 -12.1220 1.00000
11 -11.8640 1.00000
12 -11.5001 1.00000
13 -11.0270 1.00000
14 -10.9412 1.00000
15 -10.8199 1.00000
16 -10.5151 1.00000
17 -10.3194 1.00000
18 -9.9805 1.00000
19 -9.2164 1.00000
20 -8.3033 1.00000
21 -7.5759 1.00000
22 -7.5330 1.00000
23 -7.4419 1.00000
24 -7.2458 1.00000
25 -6.8499 1.00000
26 -6.6591 1.00000
27 -6.4906 1.00000
28 -4.4019 1.00000
29 -1.4268 -0.00000
30 -0.5285 -0.00000
31 -0.2722 -0.00000
32 -0.1733 -0.00000
33 -0.0490 -0.00000
34 0.0315 -0.00000
35 0.1708 -0.00000
36 0.2032 -0.00000
37 0.2416 -0.00000
38 0.2810 -0.00000
39 0.3174 -0.00000
40 0.3643 -0.00000
41 0.3699 -0.00000
42 0.3953 -0.00000
43 0.4147 -0.00000
44 0.4703 -0.00000
45 0.4979 -0.00000
46 0.5200 -0.00000
47 0.5436 -0.00000
48 0.5844 -0.00000
49 0.6106 -0.00000
50 0.6438 -0.00000
51 0.6606 -0.00000
52 0.6779 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4502 1.00000
2 -24.9018 1.00000
3 -24.7527 1.00000
4 -19.5658 1.00000
5 -17.1641 1.00000
6 -16.7548 1.00000
7 -16.4987 1.00000
8 -14.2342 1.00000
9 -12.8853 1.00000
10 -12.0673 1.00000
11 -11.8267 1.00000
12 -11.4360 1.00000
13 -10.9674 1.00000
14 -10.8887 1.00000
15 -10.7946 1.00000
16 -10.4857 1.00000
17 -10.2990 1.00000
18 -9.9608 1.00000
19 -9.1455 1.00000
20 -8.0232 1.00000
21 -7.4799 1.00000
22 -7.3097 1.00000
23 -7.1690 1.00000
24 -6.8072 1.00000
25 -6.5591 1.00000
26 -6.4285 1.00000
27 -2.7546 -0.00000
28 -1.3534 -0.00000
29 -0.4667 -0.00000
30 -0.1990 -0.00000
31 -0.1309 -0.00000
32 0.0538 -0.00000
33 0.1088 -0.00000
34 0.2049 -0.00000
35 0.2756 -0.00000
36 0.2996 -0.00000
37 0.3708 -0.00000
38 0.4030 -0.00000
39 0.4468 -0.00000
40 0.4788 -0.00000
41 0.4870 -0.00000
42 0.5115 -0.00000
43 0.5189 -0.00000
44 0.5494 -0.00000
45 0.5670 -0.00000
46 0.6296 -0.00000
47 0.6527 -0.00000
48 0.6746 -0.00000
49 0.7070 -0.00000
50 0.7309 -0.00000
51 0.7488 -0.00000
52 0.7836 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.680 27.464 -0.000 -0.003 0.002 -0.000 -0.005 0.004
27.464 38.333 -0.000 -0.004 0.003 -0.000 -0.007 0.006
-0.000 -0.000 4.364 -0.000 -0.000 8.142 -0.000 -0.001
-0.003 -0.004 -0.000 4.368 0.002 -0.000 8.149 0.003
0.002 0.003 -0.000 0.002 4.364 -0.001 0.003 8.141
-0.000 -0.000 8.142 -0.000 -0.001 15.199 -0.000 -0.001
-0.005 -0.007 -0.000 8.149 0.003 -0.000 15.213 0.005
0.004 0.006 -0.001 0.003 8.141 -0.001 0.005 15.198
pseudopotential strength for first ion, spin component: 2
19.610 27.368 0.001 0.020 0.009 0.002 0.038 0.016
27.368 38.199 0.002 0.028 0.012 0.003 0.053 0.023
0.001 0.002 4.339 -0.001 -0.001 8.096 -0.002 -0.002
0.020 0.028 -0.001 4.328 -0.003 -0.002 8.076 -0.006
0.009 0.012 -0.001 -0.003 4.340 -0.002 -0.006 8.097
0.002 0.003 8.096 -0.002 -0.002 15.115 -0.003 -0.003
0.038 0.053 -0.002 8.076 -0.006 -0.003 15.078 -0.011
0.016 0.023 -0.002 -0.006 8.097 -0.003 -0.011 15.116
total augmentation occupancy for first ion, spin component: 1
10.180 -5.321 -0.148 2.936 0.863 0.067 -1.058 -0.309
-5.321 3.105 0.104 -1.969 -0.601 -0.045 0.624 0.188
-0.148 0.104 5.195 -0.408 -0.279 -1.677 0.152 0.123
2.936 -1.969 -0.408 3.071 -0.698 0.152 -0.804 0.280
0.863 -0.601 -0.279 -0.698 5.550 0.123 0.281 -1.817
0.067 -0.045 -1.677 0.152 0.123 0.565 -0.056 -0.049
-1.058 0.624 0.152 -0.804 0.281 -0.056 0.248 -0.102
-0.309 0.188 0.123 0.280 -1.817 -0.049 -0.102 0.620
total augmentation occupancy for first ion, spin component: 2
0.599 -0.408 0.010 0.041 0.009 -0.001 0.022 0.006
-0.408 0.379 -0.020 -0.310 -0.086 0.002 0.015 0.005
0.010 -0.020 0.109 0.018 0.005 -0.044 0.001 0.001
0.041 -0.310 0.018 0.629 0.147 0.002 -0.062 -0.006
0.009 -0.086 0.005 0.147 0.154 0.002 -0.004 -0.051
-0.001 0.002 -0.044 0.002 0.002 0.017 -0.001 -0.001
0.022 0.015 0.001 -0.062 -0.004 -0.001 0.009 -0.003
0.006 0.005 0.001 -0.006 -0.051 -0.001 -0.003 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1023.37158 2688.12014 610.16264 271.53118 -666.86161 -485.43908
Hartree 1615.50477 3127.50583 1489.62696 258.20002 -533.26315 -417.40606
E(xc) -214.82801 -214.17221 -215.28301 -0.12663 -0.23305 0.15906
Local -3200.81112 -6371.12606 -2680.76584 -528.21703 1188.25915 901.08045
n-local -88.43680 -89.42992 -94.67290 1.23731 -4.29913 -3.23513
augment 13.92678 14.17620 15.44973 -0.33952 1.30481 0.71013
Kinetic 847.17965 841.08898 871.30302 -2.14704 14.86161 4.09961
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1489916 -2.8928816 -3.2352591 0.1382869 -0.2313711 -0.0310166
in kB -0.4204369 -0.3862424 -0.4319549 0.0184633 -0.0308915 -0.0041412
external PRESSURE = -0.4128781 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.392E+02 0.510E+02 0.137E+03 -.405E+02 -.512E+02 -.138E+03 0.130E+01 0.226E+00 0.581E+00 -.500E-03 -.668E-03 0.224E-03
-.268E+02 -.643E+02 0.131E+03 0.267E+02 0.641E+02 -.131E+03 0.193E-01 0.225E+00 0.270E+00 0.155E-02 0.437E-03 0.840E-03
-.415E+02 -.203E+03 -.170E+02 0.414E+02 0.204E+03 0.175E+02 0.148E+00 -.523E+00 -.485E+00 0.211E-02 0.929E-03 -.104E-02
0.142E+03 0.144E+03 -.957E+02 -.147E+03 -.146E+03 0.991E+02 0.543E+01 0.242E+01 -.338E+01 0.308E-02 0.477E-03 -.102E-02
-.200E+03 -.214E+02 0.565E+02 0.205E+03 0.255E+02 -.588E+02 -.466E+01 -.407E+01 0.238E+01 0.287E-02 0.277E-02 -.861E-03
0.162E+03 -.151E+03 0.372E+02 -.165E+03 0.156E+03 -.396E+02 0.353E+01 -.546E+01 0.233E+01 0.145E-02 -.593E-03 0.707E-04
0.266E+02 -.590E+01 0.769E+02 -.298E+02 0.497E+01 -.814E+02 0.320E+01 0.915E+00 0.454E+01 0.154E-03 0.572E-04 0.105E-03
0.226E+02 -.701E+02 0.239E+02 -.256E+02 0.745E+02 -.261E+02 0.302E+01 -.434E+01 0.217E+01 0.459E-03 -.669E-04 -.221E-04
-.426E+02 -.427E+02 -.496E+02 0.458E+02 0.439E+02 0.541E+02 -.320E+01 -.113E+01 -.455E+01 0.321E-03 -.261E-04 -.286E-03
0.945E-01 0.746E+02 -.394E+02 0.130E+01 -.795E+02 0.418E+02 -.139E+01 0.494E+01 -.243E+01 0.419E-03 0.623E-05 -.538E-04
0.423E+02 -.122E+02 -.656E+02 -.442E+02 0.158E+02 0.696E+02 0.189E+01 -.354E+01 -.396E+01 0.394E-03 0.869E-04 0.356E-04
0.673E+02 0.356E+02 0.314E+02 -.714E+02 -.365E+02 -.350E+02 0.411E+01 0.943E+00 0.363E+01 0.307E-03 0.110E-04 -.156E-03
0.431E+01 -.868E-03 0.274E+00 -.431E+01 0.529E-03 -.275E+00 0.788E-03 0.444E-03 -.119E-03 -.419E-04 0.454E-05 -.845E-06
-.632E+02 0.288E+02 0.604E+02 0.660E+02 -.313E+02 -.645E+02 -.287E+01 0.247E+01 0.412E+01 0.318E-03 0.151E-03 0.527E-04
-.774E+02 -.202E+02 -.434E+02 0.812E+02 0.219E+02 0.473E+02 -.377E+01 -.167E+01 -.387E+01 0.285E-03 0.209E-03 -.974E-04
0.862E+02 -.932E+01 -.228E+01 -.917E+02 0.845E+01 0.283E+01 0.552E+01 0.870E+00 -.545E+00 0.135E-03 -.167E-04 -.475E-04
0.115E+02 -.739E+02 -.333E+02 -.101E+02 0.786E+02 0.361E+02 -.139E+01 -.469E+01 -.280E+01 0.263E-03 0.186E-04 -.247E-04
0.204E+02 -.293E+02 0.695E+02 -.193E+02 0.301E+02 -.749E+02 -.112E+01 -.796E+00 0.541E+01 0.321E-03 0.213E-04 -.647E-04
-.100E+03 0.215E+03 -.126E+02 0.131E+03 -.231E+03 0.122E+02 -.312E+02 0.154E+02 0.427E+00 0.164E-02 -.166E-02 -.141E-02
-.164E+03 0.142E+03 -.686E+02 0.175E+03 -.163E+03 0.891E+02 -.107E+02 0.210E+02 -.205E+02 -.725E-03 0.657E-03 0.125E-02
0.123E+03 -.223E+02 -.149E+03 -.124E+03 0.115E+02 0.179E+03 0.813E+00 0.108E+02 -.301E+02 -.416E-03 -.725E-03 -.471E-03
-----------------------------------------------------------------------------------------------
0.313E+02 -.340E+02 0.467E+02 0.114E-12 -.142E-13 -.142E-12 -.313E+02 0.340E+02 -.467E+02 0.144E-01 0.208E-02 -.297E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.85445 9.30709 10.09037 -0.025122 0.026359 -0.018802
7.50097 11.81717 9.05744 -0.040038 0.041208 -0.005191
7.53766 13.03963 9.59679 0.021325 -0.000076 -0.024330
4.59293 7.36667 11.53445 -0.036135 -0.028319 0.014842
8.27495 10.64625 9.58182 -0.011794 -0.015088 0.036349
4.10011 11.44851 10.31104 0.009401 -0.008139 0.007852
6.87644 11.62948 8.17513 -0.001697 -0.007136 0.016189
6.96077 13.86929 9.18306 0.009023 -0.002004 -0.002835
8.15577 13.25600 10.47284 -0.001540 -0.011001 -0.000886
4.86329 6.41032 12.00332 -0.001890 -0.010894 0.005446
4.22478 8.05816 12.30832 -0.000213 0.014647 0.000311
3.78265 7.18524 10.80867 0.002990 -0.002780 -0.020068
24.64098 9.99606 9.69483 -0.000514 0.000380 0.000580
8.83336 10.16131 8.76126 -0.003560 -0.013494 0.004444
9.00545 10.98144 10.33616 0.004451 0.019646 -0.008712
3.01774 11.27479 10.41823 0.009906 -0.001690 0.013596
4.37161 12.36398 10.85832 0.015426 0.003006 -0.001370
4.32884 11.59559 9.24308 -0.007676 0.007053 -0.016124
5.76519 7.87624 10.90147 0.041921 -0.027239 0.000618
7.46805 9.64521 10.22010 -0.001263 0.020116 0.014722
4.81052 10.34253 10.86426 0.016999 -0.004555 -0.016631
-----------------------------------------------------------------------------------
total drift: 0.002817 -0.005664 -0.025709
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1750533242 eV
energy without entropy= -112.1808512295 energy(sigma->0) = -112.17698596
d Force = 0.4509742E-03[ 0.266E-03, 0.636E-03] d Energy = 0.4132007E-03 0.378E-04
d Force = 0.8918523E+00[ 0.895E+00, 0.889E+00] d Ewald = 0.8918547E+00-0.235E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000413 1 .order -0.000451 -0.000636 -0.000266
(g-gl).g = 0.160E-02 g.g = 0.156E-02 gl.gl = 0.239E-02
g(Force) = 0.156E-02 g(Stress)= 0.000E+00 ortho = 0.107E-04
gamma = 0.66904
trial = 0.40604
opt step = 0.69769 (harmonic = 0.69769) maximal distance =0.00793202
next E = -112.175187 (d E = -0.00055)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 195( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.7203918E-03 (-0.8078974E-02)
number of electron 53.9999938 magnetization 2.0000002
augmentation part 2.4559797 magnetization 0.0423033
free energy = -0.112174330964E+03 energy without entropy= -0.112180128869E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 195( 2) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.5477551E-03 (-0.1571791E-03)
number of electron 53.9999938 magnetization 2.0000001
augmentation part 2.4560935 magnetization 0.0422866
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0612
1.0612
free energy = -0.112174878719E+03 energy without entropy= -0.112180676624E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 195( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1643991E-03 (-0.4091214E-05)
number of electron 53.9999938 magnetization 2.0000001
augmentation part 2.4560584 magnetization 0.0422923
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4941
0.9084 2.0798
free energy = -0.112175043118E+03 energy without entropy= -0.112180841023E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 195( 4) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) : 0.1111299E-03 (-0.3169463E-05)
number of electron 53.9999938 magnetization 2.0000001
augmentation part 2.4560577 magnetization 0.0422905
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2853
2.2554 0.8866 0.7140
free energy = -0.112174931988E+03 energy without entropy= -0.112180729893E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 195( 5) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.2000616E-03 (-0.5083495E-06)
number of electron 53.9999938 magnetization 2.0000001
augmentation part 2.4560712 magnetization 0.0422876
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3270
2.3822 1.1315 1.1315 0.6628
free energy = -0.112175132050E+03 energy without entropy= -0.112180929955E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 195( 6) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.6432370E-05 (-0.4086681E-06)
number of electron 53.9999938 magnetization 2.0000001
augmentation part 2.4560712 magnetization 0.0422876
free energy = -0.112175138482E+03 energy without entropy= -0.112180936387E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9771 2 -59.0254 3 -58.8502 4 -59.4661 5 -59.9698
6 -59.6652 7 -42.2284 8 -42.2312 9 -42.2004 10 -41.7599
11 -41.6881 12 -41.7689 13 -16.9237 14 -41.9927 15 -42.0005
16 -41.8940 17 -41.8835 18 -41.9896 19 -80.3489 20 -80.5202
21 -80.5058
E-fermi : -4.2337 XC(G=0): -0.2696 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5681 1.00000
2 -25.0288 1.00000
3 -24.8539 1.00000
4 -19.5782 1.00000
5 -17.2004 1.00000
6 -16.7816 1.00000
7 -16.5257 1.00000
8 -14.2769 1.00000
9 -12.9639 1.00000
10 -12.1238 1.00000
11 -11.8638 1.00000
12 -11.5009 1.00000
13 -11.0272 1.00000
14 -10.9405 1.00000
15 -10.8185 1.00000
16 -10.5144 1.00000
17 -10.3188 1.00000
18 -9.9850 1.00000
19 -9.2145 1.00000
20 -8.3037 1.00000
21 -7.5758 1.00000
22 -7.5329 1.00000
23 -7.4436 1.00000
24 -7.2442 1.00000
25 -6.8494 1.00000
26 -6.6570 1.00000
27 -6.4927 1.00000
28 -4.4021 1.00000
29 -1.4301 -0.00000
30 -0.5285 -0.00000
31 -0.2706 -0.00000
32 -0.1732 -0.00000
33 -0.0494 -0.00000
34 0.0316 -0.00000
35 0.1706 -0.00000
36 0.2043 -0.00000
37 0.2434 -0.00000
38 0.2821 -0.00000
39 0.3182 -0.00000
40 0.3661 -0.00000
41 0.3694 -0.00000
42 0.3953 -0.00000
43 0.4148 -0.00000
44 0.4706 -0.00000
45 0.4980 -0.00000
46 0.5214 -0.00000
47 0.5446 -0.00000
48 0.5860 -0.00000
49 0.6112 -0.00000
50 0.6440 -0.00000
51 0.6613 -0.00000
52 0.6785 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4519 1.00000
2 -24.9070 1.00000
3 -24.7507 1.00000
4 -19.5651 1.00000
5 -17.1641 1.00000
6 -16.7535 1.00000
7 -16.4981 1.00000
8 -14.2348 1.00000
9 -12.8845 1.00000
10 -12.0688 1.00000
11 -11.8265 1.00000
12 -11.4367 1.00000
13 -10.9682 1.00000
14 -10.8872 1.00000
15 -10.7933 1.00000
16 -10.4850 1.00000
17 -10.2984 1.00000
18 -9.9653 1.00000
19 -9.1434 1.00000
20 -8.0245 1.00000
21 -7.4787 1.00000
22 -7.3122 1.00000
23 -7.1673 1.00000
24 -6.8070 1.00000
25 -6.5568 1.00000
26 -6.4306 1.00000
27 -2.7548 -0.00000
28 -1.3569 -0.00000
29 -0.4667 -0.00000
30 -0.1975 -0.00000
31 -0.1309 -0.00000
32 0.0536 -0.00000
33 0.1100 -0.00000
34 0.2042 -0.00000
35 0.2764 -0.00000
36 0.2999 -0.00000
37 0.3731 -0.00000
38 0.4061 -0.00000
39 0.4497 -0.00000
40 0.4785 -0.00000
41 0.4875 -0.00000
42 0.5122 -0.00000
43 0.5196 -0.00000
44 0.5492 -0.00000
45 0.5671 -0.00000
46 0.6309 -0.00000
47 0.6532 -0.00000
48 0.6744 -0.00000
49 0.7043 -0.00000
50 0.7307 -0.00000
51 0.7490 -0.00000
52 0.7849 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.680 27.465 -0.000 -0.003 0.002 -0.000 -0.005 0.004
27.465 38.333 -0.000 -0.004 0.003 -0.000 -0.007 0.006
-0.000 -0.000 4.364 -0.000 -0.000 8.142 -0.000 -0.001
-0.003 -0.004 -0.000 4.368 0.002 -0.000 8.149 0.003
0.002 0.003 -0.000 0.002 4.364 -0.001 0.003 8.141
-0.000 -0.000 8.142 -0.000 -0.001 15.199 -0.000 -0.001
-0.005 -0.007 -0.000 8.149 0.003 -0.000 15.213 0.005
0.004 0.006 -0.001 0.003 8.141 -0.001 0.005 15.198
pseudopotential strength for first ion, spin component: 2
19.610 27.368 0.001 0.020 0.009 0.002 0.038 0.016
27.368 38.199 0.002 0.028 0.012 0.003 0.053 0.023
0.001 0.002 4.339 -0.001 -0.001 8.096 -0.002 -0.002
0.020 0.028 -0.001 4.328 -0.003 -0.002 8.076 -0.006
0.009 0.012 -0.001 -0.003 4.340 -0.002 -0.006 8.097
0.002 0.003 8.096 -0.002 -0.002 15.115 -0.003 -0.003
0.038 0.053 -0.002 8.076 -0.006 -0.003 15.078 -0.011
0.016 0.023 -0.002 -0.006 8.097 -0.003 -0.011 15.116
total augmentation occupancy for first ion, spin component: 1
10.177 -5.320 -0.142 2.930 0.874 0.065 -1.056 -0.313
-5.320 3.105 0.101 -1.965 -0.608 -0.044 0.623 0.191
-0.142 0.101 5.186 -0.405 -0.274 -1.674 0.151 0.122
2.930 -1.965 -0.405 3.066 -0.695 0.150 -0.802 0.279
0.874 -0.608 -0.274 -0.695 5.562 0.121 0.280 -1.821
0.065 -0.044 -1.674 0.150 0.121 0.564 -0.056 -0.048
-1.056 0.623 0.151 -0.802 0.280 -0.056 0.247 -0.102
-0.313 0.191 0.122 0.279 -1.821 -0.048 -0.102 0.621
total augmentation occupancy for first ion, spin component: 2
0.599 -0.408 0.010 0.041 0.009 -0.002 0.022 0.006
-0.408 0.380 -0.020 -0.310 -0.086 0.002 0.015 0.005
0.010 -0.020 0.109 0.018 0.005 -0.044 0.001 0.001
0.041 -0.310 0.018 0.629 0.146 0.002 -0.062 -0.006
0.009 -0.086 0.005 0.146 0.154 0.002 -0.004 -0.051
-0.002 0.002 -0.044 0.002 0.002 0.017 -0.001 -0.001
0.022 0.015 0.001 -0.062 -0.004 -0.001 0.009 -0.003
0.006 0.005 0.001 -0.006 -0.051 -0.001 -0.003 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1023.60601 2688.39872 609.00524 272.30727 -667.24015 -484.98448
Hartree 1615.34919 3127.64374 1488.98019 258.65562 -533.40642 -417.00444
E(xc) -214.81910 -214.16144 -215.27663 -0.12539 -0.23444 0.15931
Local -3200.83898 -6371.52038 -2679.06252 -529.43090 1188.73790 900.19353
n-local -88.40914 -89.42791 -94.66220 1.24625 -4.29286 -3.23308
augment 13.92695 14.17641 15.45256 -0.34058 1.30504 0.71174
Kinetic 847.10089 840.98884 871.32249 -2.18092 14.87791 4.10172
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1400317 -2.9578681 -3.2967300 0.1313457 -0.2530171 -0.0556943
in kB -0.4192406 -0.3949191 -0.4401622 0.0175366 -0.0337815 -0.0074360
external PRESSURE = -0.4181073 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.393E+02 0.510E+02 0.137E+03 -.406E+02 -.512E+02 -.137E+03 0.125E+01 0.198E+00 0.608E+00 0.562E-04 -.206E-03 0.322E-04
-.268E+02 -.643E+02 0.131E+03 0.267E+02 0.641E+02 -.131E+03 -.285E-02 0.232E+00 0.261E+00 0.112E-02 0.284E-03 0.700E-03
-.416E+02 -.203E+03 -.168E+02 0.415E+02 0.204E+03 0.173E+02 0.168E+00 -.539E+00 -.478E+00 0.148E-02 0.472E-03 -.683E-03
0.142E+03 0.144E+03 -.958E+02 -.147E+03 -.146E+03 0.992E+02 0.543E+01 0.242E+01 -.339E+01 0.224E-02 0.488E-03 -.729E-03
-.200E+03 -.214E+02 0.563E+02 0.205E+03 0.255E+02 -.587E+02 -.465E+01 -.407E+01 0.238E+01 0.194E-02 0.185E-02 -.457E-03
0.162E+03 -.151E+03 0.373E+02 -.165E+03 0.156E+03 -.396E+02 0.352E+01 -.545E+01 0.233E+01 0.119E-02 -.220E-03 -.896E-04
0.267E+02 -.586E+01 0.767E+02 -.299E+02 0.494E+01 -.812E+02 0.320E+01 0.917E+00 0.452E+01 0.151E-03 0.474E-04 0.142E-03
0.227E+02 -.701E+02 0.239E+02 -.257E+02 0.745E+02 -.261E+02 0.302E+01 -.434E+01 0.217E+01 0.336E-03 -.780E-04 0.216E-05
-.427E+02 -.427E+02 -.494E+02 0.459E+02 0.438E+02 0.539E+02 -.320E+01 -.113E+01 -.453E+01 0.218E-03 -.559E-04 -.219E-03
0.465E-01 0.746E+02 -.394E+02 0.135E+01 -.795E+02 0.418E+02 -.140E+01 0.494E+01 -.243E+01 0.320E-03 0.245E-04 -.366E-04
0.423E+02 -.123E+02 -.656E+02 -.442E+02 0.158E+02 0.696E+02 0.190E+01 -.355E+01 -.396E+01 0.306E-03 0.105E-03 0.233E-04
0.673E+02 0.356E+02 0.314E+02 -.714E+02 -.366E+02 -.350E+02 0.411E+01 0.947E+00 0.363E+01 0.235E-03 0.401E-04 -.130E-03
0.431E+01 -.951E-03 0.274E+00 -.431E+01 0.609E-03 -.275E+00 0.780E-03 0.443E-03 -.120E-03 -.379E-04 0.397E-05 -.110E-05
-.632E+02 0.288E+02 0.603E+02 0.661E+02 -.313E+02 -.644E+02 -.287E+01 0.247E+01 0.412E+01 0.211E-03 0.112E-03 0.861E-04
-.774E+02 -.202E+02 -.434E+02 0.811E+02 0.219E+02 0.473E+02 -.377E+01 -.167E+01 -.386E+01 0.178E-03 0.129E-03 -.651E-04
0.861E+02 -.941E+01 -.236E+01 -.916E+02 0.854E+01 0.292E+01 0.552E+01 0.862E+00 -.552E+00 0.137E-03 0.212E-04 -.547E-04
0.114E+02 -.739E+02 -.332E+02 -.996E+01 0.786E+02 0.360E+02 -.140E+01 -.469E+01 -.279E+01 0.239E-03 0.341E-04 -.452E-04
0.204E+02 -.293E+02 0.695E+02 -.193E+02 0.300E+02 -.749E+02 -.111E+01 -.792E+00 0.541E+01 0.281E-03 0.385E-04 -.558E-04
-.100E+03 0.215E+03 -.123E+02 0.131E+03 -.231E+03 0.118E+02 -.312E+02 0.154E+02 0.481E+00 0.148E-02 -.677E-03 -.116E-02
-.164E+03 0.142E+03 -.688E+02 0.175E+03 -.163E+03 0.894E+02 -.107E+02 0.210E+02 -.205E+02 -.475E-04 0.672E-03 0.901E-03
0.123E+03 -.221E+02 -.149E+03 -.124E+03 0.112E+02 0.179E+03 0.870E+00 0.109E+02 -.301E+02 0.150E-03 -.240E-03 -.539E-03
-----------------------------------------------------------------------------------------------
0.313E+02 -.340E+02 0.466E+02 0.568E-13 -.213E-13 0.000E+00 -.313E+02 0.340E+02 -.467E+02 0.122E-01 0.284E-02 -.238E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.85471 9.30748 10.09025 -0.058287 0.008430 -0.005670
7.50151 11.81719 9.05787 -0.079055 0.068397 -0.025725
7.53885 13.04110 9.59530 0.046509 -0.038315 -0.006950
4.59282 7.36579 11.53433 -0.034376 -0.032565 -0.001671
8.27436 10.64634 9.58325 0.015270 -0.011808 0.031163
4.09969 11.44843 10.31104 0.003347 -0.001196 0.009529
6.87421 11.62832 8.17619 0.022695 -0.001435 0.046477
6.96165 13.87020 9.18201 0.003135 0.005742 -0.010857
8.15909 13.25816 10.47061 -0.016112 -0.014247 -0.018959
4.86394 6.40986 12.00333 -0.002740 -0.014072 0.009158
4.22479 8.05758 12.30734 -0.006362 0.021109 0.011035
3.78278 7.18352 10.80845 0.001472 -0.003246 -0.017089
24.64094 9.99611 9.69482 -0.000616 0.000095 0.000628
8.83352 10.16122 8.76292 -0.008680 -0.012099 0.010405
9.00521 10.98189 10.33760 -0.003996 0.015316 -0.012996
3.01685 11.27614 10.41958 0.021156 0.000494 0.011601
4.37313 12.36412 10.85756 0.012151 -0.004133 -0.005176
4.32767 11.59475 9.24264 -0.010002 0.005246 -0.011707
5.76458 7.87536 10.90065 0.051701 -0.005844 -0.012463
7.46720 9.64568 10.22110 0.017656 0.024643 0.019593
4.80903 10.34177 10.86414 0.025134 -0.010512 -0.020326
-----------------------------------------------------------------------------------
total drift: 0.005025 0.000210 -0.026795
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1751384821 eV
energy without entropy= -112.1809363875 energy(sigma->0) = -112.17707112
d Force = 0.9131902E-04[-0.834E-05, 0.191E-03] d Energy = 0.8515791E-04 0.616E-05
d Force = 0.6443519E+00[ 0.646E+00, 0.643E+00] d Ewald = 0.6443527E+00-0.829E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 196( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.9068718E-03 (-0.1658718E-01)
number of electron 53.9999936 magnetization 2.0000001
augmentation part 2.4557300 magnetization 0.0422888
free energy = -0.112174225178E+03 energy without entropy= -0.112180023083E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 196( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.8924397E-03 (-0.3209183E-03)
number of electron 53.9999936 magnetization 2.0000001
augmentation part 2.4557066 magnetization 0.0422808
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0730
1.0730
free energy = -0.112175117618E+03 energy without entropy= -0.112180915523E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 196( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2562043E-03 (-0.8366372E-05)
number of electron 53.9999936 magnetization 2.0000001
augmentation part 2.4557281 magnetization 0.0422785
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5038
0.8971 2.1105
free energy = -0.112175373822E+03 energy without entropy= -0.112181171727E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 196( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.1378328E-03 (-0.4385542E-05)
number of electron 53.9999936 magnetization 2.0000001
augmentation part 2.4556922 magnetization 0.0422816
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3054
2.2770 0.8773 0.7619
free energy = -0.112175235989E+03 energy without entropy= -0.112181033894E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 196( 5) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2463798E-03 (-0.7811898E-06)
number of electron 53.9999936 magnetization 2.0000001
augmentation part 2.4557060 magnetization 0.0422765
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3124
2.3927 1.0971 1.0971 0.6629
free energy = -0.112175482369E+03 energy without entropy= -0.112181280274E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 196( 6) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.6538429E-04 (-0.2804351E-06)
number of electron 53.9999936 magnetization 2.0000001
augmentation part 2.4557221 magnetization 0.0422761
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2281
2.4365 1.1524 1.1524 0.7306 0.6684
free energy = -0.112175547753E+03 energy without entropy= -0.112181345659E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 196( 7) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.4770131E-05 (-0.4637271E-07)
number of electron 53.9999936 magnetization 2.0000001
augmentation part 2.4557221 magnetization 0.0422761
free energy = -0.112175552523E+03 energy without entropy= -0.112181350429E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9784 2 -59.0249 3 -58.8494 4 -59.4652 5 -59.9693
6 -59.6693 7 -42.2306 8 -42.2261 9 -42.1985 10 -41.7636
11 -41.6903 12 -41.7729 13 -17.2256 14 -41.9853 15 -42.0005
16 -41.8953 17 -41.8833 18 -41.9873 19 -80.3420 20 -80.5218
21 -80.5114
E-fermi : -4.2355 XC(G=0): -0.2674 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5678 1.00000
2 -25.0347 1.00000
3 -24.8446 1.00000
4 -19.5747 1.00000
5 -17.1992 1.00000
6 -16.7813 1.00000
7 -16.5232 1.00000
8 -14.2764 1.00000
9 -12.9627 1.00000
10 -12.1247 1.00000
11 -11.8588 1.00000
12 -11.4975 1.00000
13 -11.0260 1.00000
14 -10.9402 1.00000
15 -10.8199 1.00000
16 -10.5120 1.00000
17 -10.3168 1.00000
18 -9.9877 1.00000
19 -9.2162 1.00000
20 -8.3021 1.00000
21 -7.5737 1.00000
22 -7.5329 1.00000
23 -7.4459 1.00000
24 -7.2437 1.00000
25 -6.8513 1.00000
26 -6.6562 1.00000
27 -6.4936 1.00000
28 -4.4038 1.00000
29 -1.4237 -0.00000
30 -0.5293 -0.00000
31 -0.2717 -0.00000
32 -0.1744 -0.00000
33 -0.0504 -0.00000
34 0.0341 -0.00000
35 0.1707 -0.00000
36 0.2066 -0.00000
37 0.2478 -0.00000
38 0.2842 -0.00000
39 0.3211 -0.00000
40 0.3662 -0.00000
41 0.3714 -0.00000
42 0.3969 -0.00000
43 0.4118 -0.00000
44 0.4693 -0.00000
45 0.5012 -0.00000
46 0.5221 -0.00000
47 0.5447 -0.00000
48 0.5887 -0.00000
49 0.6141 -0.00000
50 0.6480 -0.00000
51 0.6636 -0.00000
52 0.6815 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4512 1.00000
2 -24.9130 1.00000
3 -24.7416 1.00000
4 -19.5616 1.00000
5 -17.1629 1.00000
6 -16.7532 1.00000
7 -16.4956 1.00000
8 -14.2342 1.00000
9 -12.8833 1.00000
10 -12.0692 1.00000
11 -11.8218 1.00000
12 -11.4332 1.00000
13 -10.9671 1.00000
14 -10.8866 1.00000
15 -10.7946 1.00000
16 -10.4828 1.00000
17 -10.2963 1.00000
18 -9.9678 1.00000
19 -9.1451 1.00000
20 -8.0223 1.00000
21 -7.4774 1.00000
22 -7.3147 1.00000
23 -7.1670 1.00000
24 -6.8091 1.00000
25 -6.5558 1.00000
26 -6.4313 1.00000
27 -2.7564 -0.00000
28 -1.3510 -0.00000
29 -0.4681 -0.00000
30 -0.2001 -0.00000
31 -0.1324 -0.00000
32 0.0532 -0.00000
33 0.1137 -0.00000
34 0.2050 -0.00000
35 0.2814 -0.00000
36 0.3015 -0.00000
37 0.3752 -0.00000
38 0.4061 -0.00000
39 0.4560 -0.00000
40 0.4801 -0.00000
41 0.4882 -0.00000
42 0.5169 -0.00000
43 0.5225 -0.00000
44 0.5493 -0.00000
45 0.5666 -0.00000
46 0.6322 -0.00000
47 0.6570 -0.00000
48 0.6785 -0.00000
49 0.7069 -0.00000
50 0.7326 -0.00000
51 0.7496 -0.00000
52 0.7864 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.680 27.465 -0.000 -0.003 0.002 -0.000 -0.005 0.004
27.465 38.333 -0.000 -0.004 0.003 -0.000 -0.007 0.006
-0.000 -0.000 4.364 -0.000 -0.000 8.142 -0.000 -0.001
-0.003 -0.004 -0.000 4.368 0.002 -0.000 8.149 0.003
0.002 0.003 -0.000 0.002 4.364 -0.001 0.003 8.141
-0.000 -0.000 8.142 -0.000 -0.001 15.199 -0.000 -0.001
-0.005 -0.007 -0.000 8.149 0.003 -0.000 15.213 0.005
0.004 0.006 -0.001 0.003 8.141 -0.001 0.005 15.198
pseudopotential strength for first ion, spin component: 2
19.610 27.368 0.001 0.020 0.009 0.002 0.038 0.016
27.368 38.199 0.002 0.028 0.012 0.003 0.053 0.023
0.001 0.002 4.339 -0.001 -0.001 8.096 -0.001 -0.002
0.020 0.028 -0.001 4.328 -0.003 -0.001 8.076 -0.006
0.009 0.012 -0.001 -0.003 4.340 -0.002 -0.006 8.097
0.002 0.003 8.096 -0.001 -0.002 15.115 -0.003 -0.003
0.038 0.053 -0.001 8.076 -0.006 -0.003 15.078 -0.011
0.016 0.023 -0.002 -0.006 8.097 -0.003 -0.011 15.116
total augmentation occupancy for first ion, spin component: 1
10.171 -5.316 -0.128 2.928 0.868 0.060 -1.055 -0.311
-5.316 3.103 0.093 -1.964 -0.604 -0.041 0.622 0.189
-0.128 0.093 5.179 -0.396 -0.279 -1.671 0.147 0.123
2.928 -1.964 -0.396 3.062 -0.694 0.147 -0.800 0.278
0.868 -0.604 -0.279 -0.694 5.565 0.123 0.280 -1.822
0.060 -0.041 -1.671 0.147 0.123 0.563 -0.054 -0.049
-1.055 0.622 0.147 -0.800 0.280 -0.054 0.247 -0.102
-0.311 0.189 0.123 0.278 -1.822 -0.049 -0.102 0.622
total augmentation occupancy for first ion, spin component: 2
0.599 -0.408 0.011 0.041 0.009 -0.002 0.022 0.006
-0.408 0.380 -0.020 -0.310 -0.086 0.002 0.015 0.005
0.011 -0.020 0.109 0.018 0.005 -0.044 0.001 0.001
0.041 -0.310 0.018 0.629 0.146 0.002 -0.062 -0.006
0.009 -0.086 0.005 0.146 0.154 0.002 -0.004 -0.051
-0.002 0.002 -0.044 0.002 0.002 0.017 -0.001 -0.001
0.022 0.015 0.001 -0.062 -0.004 -0.001 0.009 -0.003
0.006 0.005 0.001 -0.006 -0.051 -0.001 -0.003 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1023.66719 2688.84475 607.48448 273.42264 -667.19079 -483.83702
Hartree 1615.18993 3127.82810 1487.97593 259.29123 -533.57387 -416.21912
E(xc) -214.80794 -214.14887 -215.26940 -0.12209 -0.23517 0.16079
Local -3200.71721 -6372.10455 -2676.62875 -531.10747 1188.92338 898.29268
n-local -88.38530 -89.42103 -94.64782 1.23272 -4.27306 -3.23203
augment 13.92557 14.17383 15.45495 -0.34043 1.30330 0.71195
Kinetic 847.00232 840.87835 871.34396 -2.23294 14.85289 4.05763
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1812865 -3.0052740 -3.3425031 0.1436633 -0.1933280 -0.0651237
in kB -0.4247488 -0.4012485 -0.4462736 0.0191812 -0.0258121 -0.0086950
external PRESSURE = -0.4240903 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.392E+02 0.511E+02 0.137E+03 -.405E+02 -.513E+02 -.137E+03 0.126E+01 0.142E+00 0.621E+00 -.588E-04 0.137E-03 0.250E-04
-.267E+02 -.640E+02 0.130E+03 0.267E+02 0.638E+02 -.131E+03 0.888E-02 0.209E+00 0.269E+00 -.448E-03 0.468E-03 0.649E-03
-.419E+02 -.203E+03 -.166E+02 0.418E+02 0.204E+03 0.170E+02 0.156E+00 -.524E+00 -.476E+00 0.117E-02 0.190E-03 -.946E-03
0.141E+03 0.144E+03 -.957E+02 -.147E+03 -.146E+03 0.991E+02 0.544E+01 0.243E+01 -.340E+01 0.305E-03 -.211E-03 -.364E-03
-.200E+03 -.217E+02 0.562E+02 0.205E+03 0.258E+02 -.586E+02 -.466E+01 -.407E+01 0.236E+01 0.204E-03 -.172E-03 0.135E-02
0.162E+03 -.151E+03 0.372E+02 -.165E+03 0.156E+03 -.395E+02 0.352E+01 -.546E+01 0.233E+01 -.439E-03 0.394E-03 -.118E-03
0.268E+02 -.574E+01 0.766E+02 -.300E+02 0.482E+01 -.811E+02 0.321E+01 0.933E+00 0.451E+01 -.165E-03 0.204E-04 0.158E-03
0.227E+02 -.701E+02 0.239E+02 -.257E+02 0.744E+02 -.261E+02 0.303E+01 -.434E+01 0.216E+01 0.154E-03 -.726E-05 -.616E-04
-.428E+02 -.428E+02 -.493E+02 0.460E+02 0.439E+02 0.538E+02 -.321E+01 -.114E+01 -.452E+01 0.218E-03 0.130E-04 -.918E-04
-.390E-01 0.745E+02 -.394E+02 0.144E+01 -.795E+02 0.419E+02 -.141E+01 0.494E+01 -.243E+01 -.506E-05 0.361E-04 -.303E-04
0.423E+02 -.123E+02 -.656E+02 -.442E+02 0.159E+02 0.696E+02 0.189E+01 -.356E+01 -.396E+01 0.118E-05 0.637E-04 0.471E-04
0.672E+02 0.357E+02 0.314E+02 -.714E+02 -.366E+02 -.351E+02 0.411E+01 0.951E+00 0.364E+01 0.285E-04 0.272E-04 -.188E-04
0.431E+01 -.107E-02 0.274E+00 -.431E+01 0.731E-03 -.275E+00 0.784E-03 0.439E-03 -.119E-03 0.816E-06 0.188E-05 0.328E-05
-.632E+02 0.289E+02 0.603E+02 0.661E+02 -.313E+02 -.643E+02 -.287E+01 0.246E+01 0.411E+01 0.633E-04 -.111E-03 0.171E-03
-.774E+02 -.203E+02 -.434E+02 0.811E+02 0.220E+02 0.473E+02 -.377E+01 -.167E+01 -.386E+01 -.383E-05 -.662E-04 0.150E-03
0.861E+02 -.952E+01 -.248E+01 -.916E+02 0.867E+01 0.305E+01 0.552E+01 0.851E+00 -.561E+00 -.215E-05 0.301E-04 -.259E-04
0.112E+02 -.739E+02 -.332E+02 -.981E+01 0.785E+02 0.359E+02 -.141E+01 -.469E+01 -.279E+01 -.875E-04 -.234E-04 -.246E-05
0.205E+02 -.292E+02 0.695E+02 -.194E+02 0.300E+02 -.749E+02 -.111E+01 -.787E+00 0.541E+01 -.355E-04 0.179E-04 0.139E-04
-.999E+02 0.215E+03 -.120E+02 0.131E+03 -.231E+03 0.115E+02 -.312E+02 0.154E+02 0.510E+00 0.434E-03 -.118E-02 -.133E-02
-.164E+03 0.142E+03 -.692E+02 0.175E+03 -.163E+03 0.898E+02 -.106E+02 0.210E+02 -.206E+02 -.444E-03 0.162E-02 0.208E-02
0.124E+03 -.219E+02 -.149E+03 -.125E+03 0.110E+02 0.179E+03 0.940E+00 0.109E+02 -.300E+02 -.130E-02 -.889E-03 -.796E-03
-----------------------------------------------------------------------------------------------
0.311E+02 -.341E+02 0.467E+02 0.000E+00 0.165E-12 -.568E-13 -.311E+02 0.341E+02 -.467E+02 -.415E-03 0.364E-03 0.865E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.85405 9.30813 10.08999 -0.050841 -0.034595 0.002985
7.50088 11.81839 9.05799 -0.049585 -0.007817 -0.010374
7.54126 13.04240 9.59317 0.032278 0.010660 0.005574
4.59209 7.36406 11.53415 0.002332 -0.007148 -0.020122
8.27382 10.64625 9.58571 0.009932 0.022887 -0.014668
4.09918 11.44830 10.31120 0.004135 0.007899 -0.001636
6.87159 11.62674 8.17841 0.021796 0.004960 0.044815
6.96289 13.87152 9.18042 0.013268 -0.001894 -0.007578
8.16326 13.26081 10.46728 -0.020278 -0.019106 -0.027664
4.86476 6.40899 12.00350 -0.004941 -0.017987 0.013090
4.22468 8.05716 12.30622 -0.009696 0.016879 0.011894
3.78296 7.18114 10.80786 -0.005743 -0.005486 -0.017908
24.64088 9.99617 9.69483 -0.000510 0.000251 0.000889
8.83358 10.16088 8.76533 -0.014577 -0.006290 0.018983
9.00481 10.98276 10.33930 -0.004240 0.016218 -0.006712
3.01603 11.27796 10.42159 0.028575 0.001519 0.011318
4.37537 12.36424 10.85646 0.009476 -0.011811 -0.007246
4.32592 11.59371 9.24184 -0.014415 0.001971 0.003867
5.76465 7.87406 10.89934 0.029749 0.008397 -0.014442
7.46637 9.64673 10.22277 0.008578 0.018612 0.028201
4.80746 10.34058 10.86364 0.014709 0.001881 -0.013264
-----------------------------------------------------------------------------------
total drift: 0.002814 -0.003234 -0.032307
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1755525233 eV
energy without entropy= -112.1813504287 energy(sigma->0) = -112.17748516
d Force = 0.4233577E-03[ 0.265E-03, 0.582E-03] d Energy = 0.4140412E-03 0.932E-05
d Force = 0.1013532E+01[ 0.102E+01, 0.101E+01] d Ewald = 0.1013532E+01 0.285E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000414 1 .order -0.000423 -0.000582 -0.000265
(g-gl).g = 0.171E-02 g.g = 0.166E-02 gl.gl = 0.156E-02
g(Force) = 0.166E-02 g(Stress)= 0.000E+00 ortho =-0.286E-04
gamma = 1.09672
trial = 0.35701
opt step = 0.65532 (harmonic = 0.65532) maximal distance =0.00766159
next E = -112.175673 (d E = -0.00053)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 197( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.9499990E-03 (-0.1158989E-01)
number of electron 53.9999935 magnetization 2.0000001
augmentation part 2.4554080 magnetization 0.0422795
free energy = -0.112174597754E+03 energy without entropy= -0.112180395660E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 197( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.7090412E-03 (-0.2251301E-03)
number of electron 53.9999935 magnetization 2.0000001
augmentation part 2.4553963 magnetization 0.0422727
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0687
1.0687
free energy = -0.112175306795E+03 energy without entropy= -0.112181104701E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 197( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2106363E-03 (-0.5699933E-05)
number of electron 53.9999935 magnetization 2.0000001
augmentation part 2.4554140 magnetization 0.0422707
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5122
0.9000 2.1244
free energy = -0.112175517432E+03 energy without entropy= -0.112181315337E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 197( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.1234055E-03 (-0.3199069E-05)
number of electron 53.9999935 magnetization 2.0000001
augmentation part 2.4553841 magnetization 0.0422739
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3070
2.2828 0.8777 0.7604
free energy = -0.112175394026E+03 energy without entropy= -0.112181191932E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 197( 5) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.2125537E-03 (-0.5550047E-06)
number of electron 53.9999935 magnetization 2.0000001
augmentation part 2.4553953 magnetization 0.0422689
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3217
2.3926 1.1135 1.1135 0.6671
free energy = -0.112175606580E+03 energy without entropy= -0.112181404485E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 197( 6) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.4568780E-04 (-0.2425843E-06)
number of electron 53.9999935 magnetization 2.0000001
augmentation part 2.4554108 magnetization 0.0422683
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2236
2.4347 1.1514 1.1514 0.7134 0.6673
free energy = -0.112175652268E+03 energy without entropy= -0.112181450173E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 197( 7) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.5539390E-05 (-0.3784024E-07)
number of electron 53.9999935 magnetization 2.0000001
augmentation part 2.4554108 magnetization 0.0422683
free energy = -0.112175657807E+03 energy without entropy= -0.112181455712E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9796 2 -59.0241 3 -58.8485 4 -59.4648 5 -59.9686
6 -59.6729 7 -42.2321 8 -42.2215 9 -42.1966 10 -41.7670
11 -41.6924 12 -41.7764 13 -17.3110 14 -41.9787 15 -42.0001
16 -41.8967 17 -41.8835 18 -41.9858 19 -80.3360 20 -80.5241
21 -80.5158
E-fermi : -4.2370 XC(G=0): -0.2681 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5679 1.00000
2 -25.0397 1.00000
3 -24.8365 1.00000
4 -19.5714 1.00000
5 -17.1983 1.00000
6 -16.7811 1.00000
7 -16.5211 1.00000
8 -14.2756 1.00000
9 -12.9617 1.00000
10 -12.1254 1.00000
11 -11.8544 1.00000
12 -11.4946 1.00000
13 -11.0249 1.00000
14 -10.9400 1.00000
15 -10.8212 1.00000
16 -10.5101 1.00000
17 -10.3152 1.00000
18 -9.9898 1.00000
19 -9.2174 1.00000
20 -8.3008 1.00000
21 -7.5719 1.00000
22 -7.5330 1.00000
23 -7.4479 1.00000
24 -7.2431 1.00000
25 -6.8526 1.00000
26 -6.6555 1.00000
27 -6.4943 1.00000
28 -4.4053 1.00000
29 -1.4181 -0.00000
30 -0.5308 -0.00000
31 -0.2733 -0.00000
32 -0.1753 -0.00000
33 -0.0514 -0.00000
34 0.0326 -0.00000
35 0.1721 -0.00000
36 0.2056 -0.00000
37 0.2500 -0.00000
38 0.2839 -0.00000
39 0.3224 -0.00000
40 0.3647 -0.00000
41 0.3711 -0.00000
42 0.3963 -0.00000
43 0.4052 -0.00000
44 0.4667 -0.00000
45 0.4991 -0.00000
46 0.5198 -0.00000
47 0.5449 -0.00000
48 0.5883 -0.00000
49 0.6141 -0.00000
50 0.6499 -0.00000
51 0.6632 -0.00000
52 0.6829 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4509 1.00000
2 -24.9181 1.00000
3 -24.7337 1.00000
4 -19.5583 1.00000
5 -17.1619 1.00000
6 -16.7530 1.00000
7 -16.4935 1.00000
8 -14.2334 1.00000
9 -12.8822 1.00000
10 -12.0696 1.00000
11 -11.8177 1.00000
12 -11.4303 1.00000
13 -10.9660 1.00000
14 -10.8863 1.00000
15 -10.7959 1.00000
16 -10.4810 1.00000
17 -10.2947 1.00000
18 -9.9698 1.00000
19 -9.1464 1.00000
20 -8.0204 1.00000
21 -7.4762 1.00000
22 -7.3168 1.00000
23 -7.1666 1.00000
24 -6.8105 1.00000
25 -6.5549 1.00000
26 -6.4318 1.00000
27 -2.7578 -0.00000
28 -1.3459 -0.00000
29 -0.4693 -0.00000
30 -0.2036 -0.00000
31 -0.1332 -0.00000
32 0.0518 -0.00000
33 0.1138 -0.00000
34 0.2062 -0.00000
35 0.2853 -0.00000
36 0.2995 -0.00000
37 0.3734 -0.00000
38 0.4044 -0.00000
39 0.4571 -0.00000
40 0.4776 -0.00000
41 0.4869 -0.00000
42 0.5166 -0.00000
43 0.5227 -0.00000
44 0.5484 -0.00000
45 0.5644 -0.00000
46 0.6334 -0.00000
47 0.6594 -0.00000
48 0.6784 -0.00000
49 0.7078 -0.00000
50 0.7313 -0.00000
51 0.7486 -0.00000
52 0.7867 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.680 27.465 0.000 -0.003 0.002 0.000 -0.005 0.004
27.465 38.334 0.000 -0.004 0.003 0.000 -0.007 0.006
0.000 0.000 4.364 -0.000 -0.000 8.142 -0.000 -0.001
-0.003 -0.004 -0.000 4.368 0.002 -0.000 8.149 0.003
0.002 0.003 -0.000 0.002 4.364 -0.001 0.003 8.141
0.000 0.000 8.142 -0.000 -0.001 15.199 -0.000 -0.001
-0.005 -0.007 -0.000 8.149 0.003 -0.000 15.213 0.005
0.004 0.006 -0.001 0.003 8.141 -0.001 0.005 15.198
pseudopotential strength for first ion, spin component: 2
19.610 27.368 0.001 0.020 0.009 0.002 0.038 0.016
27.368 38.200 0.002 0.028 0.012 0.003 0.053 0.023
0.001 0.002 4.339 -0.001 -0.001 8.096 -0.001 -0.002
0.020 0.028 -0.001 4.328 -0.003 -0.001 8.076 -0.006
0.009 0.012 -0.001 -0.003 4.340 -0.002 -0.006 8.097
0.002 0.003 8.096 -0.001 -0.002 15.114 -0.003 -0.003
0.038 0.053 -0.001 8.076 -0.006 -0.003 15.078 -0.011
0.016 0.023 -0.002 -0.006 8.097 -0.003 -0.011 15.116
total augmentation occupancy for first ion, spin component: 1
10.166 -5.313 -0.117 2.926 0.863 0.055 -1.054 -0.309
-5.313 3.101 0.086 -1.963 -0.601 -0.038 0.622 0.188
-0.117 0.086 5.173 -0.388 -0.282 -1.669 0.144 0.125
2.926 -1.963 -0.388 3.058 -0.693 0.144 -0.799 0.278
0.863 -0.601 -0.282 -0.693 5.569 0.125 0.279 -1.824
0.055 -0.038 -1.669 0.144 0.125 0.562 -0.053 -0.049
-1.054 0.622 0.144 -0.799 0.279 -0.053 0.246 -0.102
-0.309 0.188 0.125 0.278 -1.824 -0.049 -0.102 0.622
total augmentation occupancy for first ion, spin component: 2
0.599 -0.408 0.011 0.041 0.009 -0.002 0.022 0.006
-0.408 0.380 -0.020 -0.311 -0.085 0.002 0.015 0.005
0.011 -0.020 0.108 0.017 0.005 -0.044 0.001 0.001
0.041 -0.311 0.017 0.629 0.145 0.002 -0.062 -0.006
0.009 -0.085 0.005 0.145 0.154 0.002 -0.004 -0.051
-0.002 0.002 -0.044 0.002 0.002 0.017 -0.001 -0.001
0.022 0.015 0.001 -0.062 -0.004 -0.001 0.009 -0.003
0.006 0.005 0.001 -0.006 -0.051 -0.001 -0.003 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1023.71961 2689.21020 606.21482 274.35642 -667.15048 -482.88232
Hartree 1615.05782 3127.97691 1487.13730 259.82331 -533.71363 -415.56338
E(xc) -214.79841 -214.13821 -215.26320 -0.11932 -0.23580 0.16200
Local -3200.61750 -6372.57973 -2674.59632 -532.51185 1189.07858 896.70790
n-local -88.36627 -89.41178 -94.63119 1.22009 -4.25799 -3.23145
augment 13.92442 14.17177 15.45703 -0.34034 1.30185 0.71213
Kinetic 846.91903 840.78629 871.36198 -2.27759 14.83181 4.02122
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2171452 -3.0404037 -3.3754262 0.1507292 -0.1456558 -0.0738824
in kB -0.4295364 -0.4059388 -0.4506693 0.0201246 -0.0194472 -0.0098644
external PRESSURE = -0.4287148 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.391E+02 0.512E+02 0.137E+03 -.404E+02 -.513E+02 -.137E+03 0.127E+01 0.957E-01 0.633E+00 -.487E-03 -.237E-04 0.887E-04
-.267E+02 -.637E+02 0.130E+03 0.266E+02 0.635E+02 -.131E+03 0.184E-01 0.190E+00 0.275E+00 -.571E-03 0.385E-03 0.582E-03
-.422E+02 -.203E+03 -.164E+02 0.420E+02 0.204E+03 0.168E+02 0.148E+00 -.512E+00 -.472E+00 0.823E-03 0.172E-03 -.759E-03
0.141E+03 0.144E+03 -.956E+02 -.147E+03 -.146E+03 0.990E+02 0.544E+01 0.243E+01 -.340E+01 0.114E-03 -.125E-03 -.336E-03
-.200E+03 -.219E+02 0.561E+02 0.205E+03 0.261E+02 -.585E+02 -.466E+01 -.407E+01 0.235E+01 0.274E-04 -.269E-04 0.109E-02
0.162E+03 -.151E+03 0.371E+02 -.165E+03 0.156E+03 -.395E+02 0.352E+01 -.546E+01 0.232E+01 -.699E-03 0.341E-03 -.568E-04
0.269E+02 -.565E+01 0.766E+02 -.301E+02 0.471E+01 -.810E+02 0.322E+01 0.946E+00 0.450E+01 -.209E-03 0.565E-05 0.128E-03
0.227E+02 -.700E+02 0.239E+02 -.257E+02 0.743E+02 -.261E+02 0.303E+01 -.433E+01 0.216E+01 0.828E-04 -.589E-05 -.393E-04
-.429E+02 -.428E+02 -.492E+02 0.461E+02 0.439E+02 0.536E+02 -.321E+01 -.114E+01 -.451E+01 0.149E-03 0.250E-04 -.587E-04
-.111E+00 0.745E+02 -.395E+02 0.152E+01 -.795E+02 0.419E+02 -.142E+01 0.494E+01 -.243E+01 -.577E-04 0.427E-04 -.253E-04
0.423E+02 -.123E+02 -.656E+02 -.442E+02 0.159E+02 0.695E+02 0.189E+01 -.357E+01 -.395E+01 -.539E-04 0.608E-04 0.400E-04
0.672E+02 0.357E+02 0.314E+02 -.713E+02 -.367E+02 -.351E+02 0.411E+01 0.954E+00 0.364E+01 -.222E-04 0.352E-04 -.101E-04
0.431E+01 -.118E-02 0.274E+00 -.431E+01 0.833E-03 -.275E+00 0.789E-03 0.438E-03 -.117E-03 0.139E-04 0.122E-05 0.394E-05
-.632E+02 0.289E+02 0.602E+02 0.661E+02 -.313E+02 -.643E+02 -.287E+01 0.246E+01 0.410E+01 0.172E-04 -.817E-04 0.136E-03
-.774E+02 -.203E+02 -.434E+02 0.811E+02 0.220E+02 0.473E+02 -.377E+01 -.168E+01 -.385E+01 -.362E-04 -.413E-04 0.128E-03
0.861E+02 -.962E+01 -.258E+01 -.916E+02 0.878E+01 0.316E+01 0.551E+01 0.843E+00 -.568E+00 -.424E-04 0.140E-04 -.904E-05
0.111E+02 -.739E+02 -.331E+02 -.968E+01 0.785E+02 0.359E+02 -.142E+01 -.468E+01 -.278E+01 -.151E-03 -.400E-04 0.135E-04
0.205E+02 -.291E+02 0.695E+02 -.194E+02 0.299E+02 -.749E+02 -.110E+01 -.782E+00 0.540E+01 -.110E-03 -.861E-06 0.374E-04
-.998E+02 0.215E+03 -.118E+02 0.131E+03 -.231E+03 0.112E+02 -.311E+02 0.155E+02 0.534E+00 -.200E-03 -.112E-02 -.105E-02
-.164E+03 0.142E+03 -.695E+02 0.174E+03 -.163E+03 0.902E+02 -.106E+02 0.210E+02 -.206E+02 -.865E-03 0.143E-02 0.178E-02
0.124E+03 -.217E+02 -.149E+03 -.125E+03 0.108E+02 0.179E+03 0.999E+00 0.110E+02 -.300E+02 -.169E-02 -.795E-03 -.580E-03
-----------------------------------------------------------------------------------------------
0.310E+02 -.341E+02 0.467E+02 0.853E-13 0.167E-12 0.142E-12 -.310E+02 0.341E+02 -.467E+02 -.397E-02 0.259E-03 0.110E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.85349 9.30868 10.08977 -0.042373 -0.069605 0.011544
7.50035 11.81939 9.05810 -0.025929 -0.070722 0.002088
7.54327 13.04349 9.59140 0.023060 0.049938 0.016930
4.59147 7.36261 11.53400 0.033456 0.014018 -0.034307
8.27337 10.64617 9.58777 0.005584 0.053781 -0.052221
4.09876 11.44819 10.31133 0.005243 0.015600 -0.011449
6.86941 11.62541 8.18026 0.020889 0.010366 0.043460
6.96393 13.87263 9.17908 0.021574 -0.008341 -0.005222
8.16675 13.26302 10.46450 -0.024106 -0.023383 -0.035486
4.86545 6.40827 12.00364 -0.007129 -0.021226 0.016087
4.22460 8.05681 12.30528 -0.012795 0.013278 0.012397
3.78312 7.17916 10.80737 -0.012081 -0.007482 -0.018909
24.64083 9.99623 9.69483 -0.000702 0.000340 0.000852
8.83364 10.16060 8.76733 -0.019736 -0.001657 0.025772
9.00447 10.98349 10.34072 -0.004708 0.016876 -0.001625
3.01534 11.27948 10.42327 0.034686 0.002381 0.010812
4.37725 12.36433 10.85553 0.006851 -0.018431 -0.009313
4.32446 11.59284 9.24118 -0.018381 -0.000708 0.016779
5.76470 7.87299 10.89824 0.011057 0.020030 -0.015881
7.46568 9.64761 10.22417 -0.000034 0.013117 0.035344
4.80615 10.33957 10.86322 0.005576 0.011829 -0.007654
-----------------------------------------------------------------------------------
total drift: 0.006827 -0.005179 -0.031547
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1756578071 eV
energy without entropy= -112.1814557125 energy(sigma->0) = -112.17759044
d Force = 0.1125250E-03[ 0.372E-05, 0.221E-03] d Energy = 0.1052838E-03 0.724E-05
d Force = 0.8517570E+00[ 0.854E+00, 0.850E+00] d Ewald = 0.8517571E+00-0.167E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 198( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.1187317E-02 (-0.2086504E-01)
number of electron 53.9999934 magnetization 2.0000001
augmentation part 2.4549950 magnetization 0.0422990
free energy = -0.112174464951E+03 energy without entropy= -0.112180262856E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 198( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1097567E-02 (-0.3927736E-03)
number of electron 53.9999935 magnetization 2.0000001
augmentation part 2.4549287 magnetization 0.0423066
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0731
1.0731
free energy = -0.112175562518E+03 energy without entropy= -0.112181360424E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 198( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3213783E-03 (-0.9770628E-05)
number of electron 53.9999935 magnetization 2.0000001
augmentation part 2.4549744 magnetization 0.0422947
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4853
0.8983 2.0724
free energy = -0.112175883897E+03 energy without entropy= -0.112181681802E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 198( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.1883207E-03 (-0.5583440E-05)
number of electron 53.9999935 magnetization 2.0000001
augmentation part 2.4549191 magnetization 0.0422989
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3092
2.2906 0.9351 0.7019
free energy = -0.112175695576E+03 energy without entropy= -0.112181493481E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 198( 5) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3919992E-03 (-0.8986602E-06)
number of electron 53.9999935 magnetization 2.0000000
augmentation part 2.4549379 magnetization 0.0422966
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3087
2.3757 1.1003 1.1003 0.6588
free energy = -0.112176087575E+03 energy without entropy= -0.112181885481E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 198( 6) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1845750E-04 (-0.3372781E-06)
number of electron 53.9999935 magnetization 2.0000000
augmentation part 2.4549720 magnetization 0.0422979
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2526
2.4495 1.2473 1.2473 0.6596 0.6596
free energy = -0.112176106033E+03 energy without entropy= -0.112181903938E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 198( 7) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.1833436E-04 (-0.5836470E-07)
number of electron 53.9999935 magnetization 2.0000000
augmentation part 2.4549672 magnetization 0.0422977
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2436
2.4382 1.3046 1.3046 0.8919 0.8919 0.6304
free energy = -0.112176124367E+03 energy without entropy= -0.112181922272E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 198( 8) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.4909693E-05 (-0.3858691E-07)
number of electron 53.9999935 magnetization 2.0000000
augmentation part 2.4549672 magnetization 0.0422977
free energy = -0.112176129277E+03 energy without entropy= -0.112181927182E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9790 2 -59.0231 3 -58.8467 4 -59.4703 5 -59.9644
6 -59.6747 7 -42.2449 8 -42.2206 9 -42.2063 10 -41.7668
11 -41.6896 12 -41.7797 13 -17.3229 14 -41.9784 15 -41.9967
16 -41.9010 17 -41.8869 18 -41.9884 19 -80.3381 20 -80.5157
21 -80.5180
E-fermi : -4.2380 XC(G=0): -0.2685 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5641 1.00000
2 -25.0349 1.00000
3 -24.8343 1.00000
4 -19.5641 1.00000
5 -17.1962 1.00000
6 -16.7820 1.00000
7 -16.5200 1.00000
8 -14.2787 1.00000
9 -12.9615 1.00000
10 -12.1231 1.00000
11 -11.8513 1.00000
12 -11.4905 1.00000
13 -11.0238 1.00000
14 -10.9401 1.00000
15 -10.8232 1.00000
16 -10.5095 1.00000
17 -10.3145 1.00000
18 -9.9840 1.00000
19 -9.2217 1.00000
20 -8.3035 1.00000
21 -7.5717 1.00000
22 -7.5332 1.00000
23 -7.4475 1.00000
24 -7.2458 1.00000
25 -6.8491 1.00000
26 -6.6545 1.00000
27 -6.4925 1.00000
28 -4.4064 1.00000
29 -1.4217 -0.00000
30 -0.5336 -0.00000
31 -0.2748 -0.00000
32 -0.1768 -0.00000
33 -0.0510 -0.00000
34 0.0319 -0.00000
35 0.1750 -0.00000
36 0.2065 -0.00000
37 0.2487 -0.00000
38 0.2881 -0.00000
39 0.3268 -0.00000
40 0.3627 -0.00000
41 0.3721 -0.00000
42 0.3939 -0.00000
43 0.4044 -0.00000
44 0.4661 -0.00000
45 0.4987 -0.00000
46 0.5189 -0.00000
47 0.5492 -0.00000
48 0.5821 -0.00000
49 0.6193 -0.00000
50 0.6541 -0.00000
51 0.6702 -0.00000
52 0.6886 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4473 1.00000
2 -24.9131 1.00000
3 -24.7315 1.00000
4 -19.5510 1.00000
5 -17.1598 1.00000
6 -16.7539 1.00000
7 -16.4925 1.00000
8 -14.2367 1.00000
9 -12.8816 1.00000
10 -12.0673 1.00000
11 -11.8146 1.00000
12 -11.4263 1.00000
13 -10.9640 1.00000
14 -10.8876 1.00000
15 -10.7978 1.00000
16 -10.4806 1.00000
17 -10.2939 1.00000
18 -9.9641 1.00000
19 -9.1516 1.00000
20 -8.0220 1.00000
21 -7.4765 1.00000
22 -7.3159 1.00000
23 -7.1692 1.00000
24 -6.8056 1.00000
25 -6.5553 1.00000
26 -6.4299 1.00000
27 -2.7590 -0.00000
28 -1.3499 -0.00000
29 -0.4700 -0.00000
30 -0.2094 -0.00000
31 -0.1326 -0.00000
32 0.0503 -0.00000
33 0.1114 -0.00000
34 0.2079 -0.00000
35 0.2872 -0.00000
36 0.2977 -0.00000
37 0.3690 -0.00000
38 0.4008 -0.00000
39 0.4545 -0.00000
40 0.4743 -0.00000
41 0.4843 -0.00000
42 0.5148 -0.00000
43 0.5220 -0.00000
44 0.5505 -0.00000
45 0.5642 -0.00000
46 0.6318 -0.00000
47 0.6558 -0.00000
48 0.6781 -0.00000
49 0.7135 -0.00000
50 0.7293 -0.00000
51 0.7464 -0.00000
52 0.7812 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.680 27.465 -0.000 -0.003 0.002 -0.000 -0.005 0.004
27.465 38.333 -0.000 -0.004 0.003 -0.000 -0.007 0.006
-0.000 -0.000 4.364 -0.000 -0.000 8.142 -0.000 -0.001
-0.003 -0.004 -0.000 4.368 0.002 -0.000 8.149 0.003
0.002 0.003 -0.000 0.002 4.364 -0.001 0.003 8.141
-0.000 -0.000 8.142 -0.000 -0.001 15.199 -0.000 -0.001
-0.005 -0.007 -0.000 8.149 0.003 -0.000 15.213 0.005
0.004 0.006 -0.001 0.003 8.141 -0.001 0.005 15.198
pseudopotential strength for first ion, spin component: 2
19.610 27.368 0.001 0.020 0.009 0.002 0.038 0.016
27.368 38.199 0.002 0.028 0.012 0.003 0.053 0.022
0.001 0.002 4.339 -0.001 -0.001 8.096 -0.001 -0.002
0.020 0.028 -0.001 4.328 -0.003 -0.001 8.076 -0.006
0.009 0.012 -0.001 -0.003 4.340 -0.002 -0.006 8.097
0.002 0.003 8.096 -0.001 -0.002 15.114 -0.003 -0.003
0.038 0.053 -0.001 8.076 -0.006 -0.003 15.078 -0.011
0.016 0.022 -0.002 -0.006 8.097 -0.003 -0.011 15.116
total augmentation occupancy for first ion, spin component: 1
10.164 -5.312 -0.120 2.932 0.846 0.056 -1.056 -0.302
-5.312 3.100 0.088 -1.967 -0.590 -0.039 0.623 0.184
-0.120 0.088 5.183 -0.387 -0.287 -1.672 0.144 0.126
2.932 -1.967 -0.387 3.058 -0.690 0.144 -0.799 0.277
0.846 -0.590 -0.287 -0.690 5.557 0.126 0.278 -1.820
0.056 -0.039 -1.672 0.144 0.126 0.563 -0.053 -0.050
-1.056 0.623 0.144 -0.799 0.278 -0.053 0.246 -0.101
-0.302 0.184 0.126 0.277 -1.820 -0.050 -0.101 0.621
total augmentation occupancy for first ion, spin component: 2
0.599 -0.408 0.011 0.041 0.008 -0.002 0.022 0.006
-0.408 0.379 -0.020 -0.311 -0.085 0.002 0.015 0.005
0.011 -0.020 0.109 0.017 0.005 -0.044 0.001 0.001
0.041 -0.311 0.017 0.630 0.145 0.002 -0.062 -0.006
0.008 -0.085 0.005 0.145 0.153 0.002 -0.004 -0.051
-0.002 0.002 -0.044 0.002 0.002 0.017 -0.001 -0.001
0.022 0.015 0.001 -0.062 -0.004 -0.001 0.009 -0.003
0.006 0.005 0.001 -0.006 -0.051 -0.001 -0.003 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1023.48814 2689.88069 604.85459 275.37044 -667.48972 -481.27214
Hartree 1614.88273 3128.33730 1486.08910 260.51606 -533.89718 -414.60185
E(xc) -214.78807 -214.12983 -215.25861 -0.11636 -0.23643 0.16399
Local -3200.19492 -6373.63568 -2672.20276 -534.17599 1189.57659 894.21799
n-local -88.38388 -89.37845 -94.61157 1.20799 -4.26109 -3.23679
augment 13.92713 14.16745 15.45672 -0.34050 1.30212 0.71077
Kinetic 846.86323 840.67774 871.37623 -2.32639 14.82833 3.96181
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2614951 -3.1366376 -3.3521488 0.1352482 -0.1773948 -0.0562098
in kB -0.4354578 -0.4187875 -0.4475614 0.0180576 -0.0236848 -0.0075048
external PRESSURE = -0.4339356 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.389E+02 0.511E+02 0.137E+03 -.402E+02 -.513E+02 -.138E+03 0.132E+01 0.115E+00 0.613E+00 -.101E-02 -.378E-03 0.252E-03
-.264E+02 -.638E+02 0.130E+03 0.263E+02 0.636E+02 -.130E+03 0.517E-01 0.212E+00 0.298E+00 -.582E-03 -.118E-03 0.148E-03
-.425E+02 -.203E+03 -.159E+02 0.424E+02 0.204E+03 0.163E+02 0.116E+00 -.544E+00 -.490E+00 -.850E-05 0.269E-03 0.504E-05
0.141E+03 0.144E+03 -.956E+02 -.147E+03 -.146E+03 0.989E+02 0.544E+01 0.244E+01 -.340E+01 -.290E-03 -.138E-03 0.484E-04
-.200E+03 -.220E+02 0.559E+02 0.205E+03 0.261E+02 -.583E+02 -.466E+01 -.407E+01 0.235E+01 -.228E-03 0.525E-05 0.113E-03
0.161E+03 -.151E+03 0.371E+02 -.165E+03 0.156E+03 -.394E+02 0.352E+01 -.548E+01 0.231E+01 -.605E-03 -.223E-03 0.112E-03
0.270E+02 -.557E+01 0.765E+02 -.303E+02 0.461E+01 -.810E+02 0.324E+01 0.960E+00 0.451E+01 -.196E-03 -.475E-04 0.432E-04
0.227E+02 -.700E+02 0.239E+02 -.258E+02 0.743E+02 -.261E+02 0.304E+01 -.433E+01 0.216E+01 -.656E-04 0.441E-04 0.266E-04
-.430E+02 -.428E+02 -.491E+02 0.462E+02 0.439E+02 0.536E+02 -.323E+01 -.115E+01 -.452E+01 0.100E-04 0.703E-04 0.200E-04
-.162E+00 0.744E+02 -.395E+02 0.157E+01 -.793E+02 0.419E+02 -.142E+01 0.493E+01 -.244E+01 -.117E-03 0.735E-04 -.208E-04
0.422E+02 -.123E+02 -.655E+02 -.441E+02 0.159E+02 0.694E+02 0.188E+01 -.357E+01 -.394E+01 -.569E-04 -.753E-04 -.373E-04
0.672E+02 0.358E+02 0.314E+02 -.713E+02 -.367E+02 -.351E+02 0.411E+01 0.959E+00 0.364E+01 -.743E-05 0.692E-05 0.870E-04
0.431E+01 -.129E-02 0.274E+00 -.431E+01 0.947E-03 -.275E+00 0.802E-03 0.433E-03 -.117E-03 0.217E-04 -.129E-05 0.364E-05
-.633E+02 0.289E+02 0.601E+02 0.661E+02 -.314E+02 -.642E+02 -.287E+01 0.247E+01 0.410E+01 -.237E-04 -.634E-04 0.966E-05
-.773E+02 -.203E+02 -.435E+02 0.811E+02 0.220E+02 0.473E+02 -.377E+01 -.168E+01 -.385E+01 0.153E-04 0.845E-05 0.505E-04
0.861E+02 -.973E+01 -.273E+01 -.916E+02 0.890E+01 0.332E+01 0.552E+01 0.834E+00 -.581E+00 -.776E-04 -.569E-04 0.120E-04
0.109E+02 -.739E+02 -.330E+02 -.949E+01 0.786E+02 0.358E+02 -.144E+01 -.469E+01 -.277E+01 -.180E-03 -.848E-04 0.198E-04
0.206E+02 -.291E+02 0.695E+02 -.195E+02 0.299E+02 -.749E+02 -.109E+01 -.776E+00 0.540E+01 -.164E-03 -.550E-04 0.355E-04
-.997E+02 0.215E+03 -.115E+02 0.131E+03 -.231E+03 0.110E+02 -.311E+02 0.155E+02 0.548E+00 -.146E-02 -.806E-03 0.336E-03
-.164E+03 0.142E+03 -.700E+02 0.174E+03 -.163E+03 0.907E+02 -.105E+02 0.210E+02 -.207E+02 -.106E-02 -.267E-03 0.450E-03
0.124E+03 -.216E+02 -.149E+03 -.125E+03 0.106E+02 0.179E+03 0.104E+01 0.110E+02 -.300E+02 -.138E-02 -.512E-03 0.173E-03
-----------------------------------------------------------------------------------------------
0.309E+02 -.341E+02 0.467E+02 0.426E-13 0.391E-13 -.568E-13 -.309E+02 0.341E+02 -.467E+02 -.747E-02 -.235E-02 0.189E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.85201 9.30811 10.08970 0.004053 -0.053692 0.001582
7.49920 11.81938 9.05827 0.022083 0.001395 0.075084
7.54626 13.04580 9.58943 -0.015522 -0.033916 -0.043009
4.59130 7.36101 11.53318 0.045554 0.025162 -0.022624
8.27290 10.64706 9.58944 -0.007629 0.052298 -0.041574
4.09832 11.44833 10.31129 0.011397 0.008107 -0.011853
6.86700 11.62391 8.18343 -0.004762 0.006712 0.010337
6.96565 13.87389 9.17729 0.022862 -0.000736 -0.007592
8.17077 13.26542 10.46029 -0.001297 -0.015934 -0.009172
4.86620 6.40695 12.00411 -0.010925 -0.005034 0.007296
4.22425 8.05661 12.30430 -0.005628 -0.005249 -0.006611
3.78310 7.17649 10.80640 -0.006622 -0.006224 -0.013549
24.64075 9.99631 9.69485 -0.000790 0.000228 0.001010
8.83335 10.16020 8.77038 -0.014709 -0.003652 0.014701
9.00396 10.98473 10.34251 -0.010123 0.018914 -0.005569
3.01510 11.28147 10.42561 0.028216 0.002963 0.010856
4.37978 12.36412 10.85418 0.007555 -0.013926 -0.006021
4.32225 11.59172 9.24064 -0.018699 -0.001096 0.015820
5.76498 7.87197 10.89654 -0.018204 -0.001570 0.002766
7.46479 9.64898 10.22661 -0.022682 0.008218 0.030553
4.80457 10.33851 10.86254 -0.004129 0.017032 -0.002431
-----------------------------------------------------------------------------------
total drift: 0.008758 -0.002997 -0.034988
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1761292768 eV
energy without entropy= -112.1819271821 energy(sigma->0) = -112.17806191
d Force = 0.4909151E-03[ 0.287E-03, 0.695E-03] d Energy = 0.4714697E-03 0.194E-04
d Force = 0.9212087E+00[ 0.926E+00, 0.917E+00] d Ewald = 0.9212101E+00-0.143E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000471 1 .order -0.000491 -0.000695 -0.000287
(g-gl).g = 0.167E-02 g.g = 0.182E-02 gl.gl = 0.166E-02
g(Force) = 0.182E-02 g(Stress)= 0.000E+00 ortho = 0.125E-04
gamma = 1.00609
trial = 0.37909
opt step = 0.64648 (harmonic = 0.64648) maximal distance =0.00685248
next E = -112.176250 (d E = -0.00059)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 199( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.9660984E-03 (-0.1037931E-01)
number of electron 53.9999935 magnetization 2.0000000
augmentation part 2.4546660 magnetization 0.0423194
free energy = -0.112175158269E+03 energy without entropy= -0.112180956174E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 199( 2) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.6935843E-03 (-0.1954333E-03)
number of electron 53.9999935 magnetization 2.0000000
augmentation part 2.4546134 magnetization 0.0423249
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0755
1.0755
free energy = -0.112175851853E+03 energy without entropy= -0.112181649758E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 199( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2154619E-03 (-0.4952814E-05)
number of electron 53.9999935 magnetization 2.0000000
augmentation part 2.4546490 magnetization 0.0423168
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4838
0.8990 2.0686
free energy = -0.112176067315E+03 energy without entropy= -0.112181865220E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 199( 4) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.1301097E-03 (-0.2762514E-05)
number of electron 53.9999935 magnetization 2.0000000
augmentation part 2.4546136 magnetization 0.0423175
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3097
2.2925 0.9364 0.7003
free energy = -0.112175937205E+03 energy without entropy= -0.112181735111E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 199( 5) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.2605114E-03 (-0.4467115E-06)
number of electron 53.9999935 magnetization 2.0000000
augmentation part 2.4546227 magnetization 0.0423166
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3059
2.3757 1.0965 1.0965 0.6549
free energy = -0.112176197717E+03 energy without entropy= -0.112181995622E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 199( 6) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.1290770E-04 (-0.1789475E-06)
number of electron 53.9999935 magnetization 2.0000000
augmentation part 2.4546443 magnetization 0.0423198
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2600
2.4513 1.2610 1.2610 0.6848 0.6418
free energy = -0.112176210624E+03 energy without entropy= -0.112182008530E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 199( 7) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1070310E-04 (-0.3341831E-07)
number of electron 53.9999935 magnetization 2.0000000
augmentation part 2.4546427 magnetization 0.0423196
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2289
2.4405 1.2944 1.2944 0.8570 0.8570 0.6300
free energy = -0.112176221327E+03 energy without entropy= -0.112182019233E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 199( 8) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3396126E-05 (-0.1746719E-07)
number of electron 53.9999935 magnetization 2.0000000
augmentation part 2.4546427 magnetization 0.0423196
free energy = -0.112176224723E+03 energy without entropy= -0.112182022629E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9786 2 -59.0223 3 -58.8454 4 -59.4744 5 -59.9612
6 -59.6760 7 -42.2537 8 -42.2198 9 -42.2130 10 -41.7669
11 -41.6880 12 -41.7822 13 -17.4963 14 -41.9779 15 -41.9940
16 -41.9039 17 -41.8892 18 -41.9902 19 -80.3398 20 -80.5096
21 -80.5198
E-fermi : -4.2387 XC(G=0): -0.2685 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5615 1.00000
2 -25.0313 1.00000
3 -24.8328 1.00000
4 -19.5587 1.00000
5 -17.1947 1.00000
6 -16.7825 1.00000
7 -16.5192 1.00000
8 -14.2808 1.00000
9 -12.9613 1.00000
10 -12.1213 1.00000
11 -11.8489 1.00000
12 -11.4875 1.00000
13 -11.0230 1.00000
14 -10.9402 1.00000
15 -10.8246 1.00000
16 -10.5093 1.00000
17 -10.3141 1.00000
18 -9.9797 1.00000
19 -9.2247 1.00000
20 -8.3054 1.00000
21 -7.5715 1.00000
22 -7.5333 1.00000
23 -7.4472 1.00000
24 -7.2477 1.00000
25 -6.8466 1.00000
26 -6.6535 1.00000
27 -6.4911 1.00000
28 -4.4071 1.00000
29 -1.4242 -0.00000
30 -0.5341 -0.00000
31 -0.2762 -0.00000
32 -0.1765 -0.00000
33 -0.0510 -0.00000
34 0.0315 -0.00000
35 0.1758 -0.00000
36 0.2056 -0.00000
37 0.2473 -0.00000
38 0.2882 -0.00000
39 0.3268 -0.00000
40 0.3623 -0.00000
41 0.3718 -0.00000
42 0.3935 -0.00000
43 0.4043 -0.00000
44 0.4663 -0.00000
45 0.4991 -0.00000
46 0.5184 -0.00000
47 0.5495 -0.00000
48 0.5806 -0.00000
49 0.6192 -0.00000
50 0.6533 -0.00000
51 0.6708 -0.00000
52 0.6889 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4447 1.00000
2 -24.9094 1.00000
3 -24.7299 1.00000
4 -19.5456 1.00000
5 -17.1583 1.00000
6 -16.7544 1.00000
7 -16.4918 1.00000
8 -14.2389 1.00000
9 -12.8811 1.00000
10 -12.0656 1.00000
11 -11.8123 1.00000
12 -11.4234 1.00000
13 -10.9624 1.00000
14 -10.8885 1.00000
15 -10.7991 1.00000
16 -10.4804 1.00000
17 -10.2934 1.00000
18 -9.9598 1.00000
19 -9.1552 1.00000
20 -8.0230 1.00000
21 -7.4766 1.00000
22 -7.3152 1.00000
23 -7.1710 1.00000
24 -6.8022 1.00000
25 -6.5555 1.00000
26 -6.4284 1.00000
27 -2.7598 -0.00000
28 -1.3527 -0.00000
29 -0.4701 -0.00000
30 -0.2114 -0.00000
31 -0.1317 -0.00000
32 0.0506 -0.00000
33 0.1108 -0.00000
34 0.2088 -0.00000
35 0.2878 -0.00000
36 0.2978 -0.00000
37 0.3678 -0.00000
38 0.4008 -0.00000
39 0.4533 -0.00000
40 0.4744 -0.00000
41 0.4848 -0.00000
42 0.5145 -0.00000
43 0.5213 -0.00000
44 0.5510 -0.00000
45 0.5656 -0.00000
46 0.6317 -0.00000
47 0.6564 -0.00000
48 0.6786 -0.00000
49 0.7162 -0.00000
50 0.7300 -0.00000
51 0.7469 -0.00000
52 0.7804 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.680 27.465 -0.000 -0.003 0.002 -0.000 -0.005 0.004
27.465 38.333 -0.000 -0.004 0.003 -0.000 -0.007 0.006
-0.000 -0.000 4.364 -0.000 -0.000 8.142 -0.000 -0.001
-0.003 -0.004 -0.000 4.368 0.002 -0.000 8.149 0.003
0.002 0.003 -0.000 0.002 4.364 -0.001 0.003 8.141
-0.000 -0.000 8.142 -0.000 -0.001 15.199 -0.000 -0.001
-0.005 -0.007 -0.000 8.149 0.003 -0.000 15.213 0.005
0.004 0.006 -0.001 0.003 8.141 -0.001 0.005 15.198
pseudopotential strength for first ion, spin component: 2
19.610 27.368 0.001 0.020 0.008 0.002 0.038 0.016
27.368 38.199 0.002 0.028 0.012 0.003 0.053 0.022
0.001 0.002 4.339 -0.001 -0.001 8.096 -0.001 -0.002
0.020 0.028 -0.001 4.328 -0.003 -0.001 8.076 -0.006
0.008 0.012 -0.001 -0.003 4.340 -0.002 -0.006 8.097
0.002 0.003 8.096 -0.001 -0.002 15.115 -0.003 -0.003
0.038 0.053 -0.001 8.076 -0.006 -0.003 15.078 -0.011
0.016 0.022 -0.002 -0.006 8.097 -0.003 -0.011 15.116
total augmentation occupancy for first ion, spin component: 1
10.163 -5.311 -0.123 2.936 0.834 0.057 -1.058 -0.298
-5.311 3.099 0.089 -1.969 -0.583 -0.039 0.624 0.182
-0.123 0.089 5.190 -0.387 -0.291 -1.675 0.144 0.128
2.936 -1.969 -0.387 3.058 -0.688 0.143 -0.799 0.276
0.834 -0.583 -0.291 -0.688 5.549 0.128 0.278 -1.817
0.057 -0.039 -1.675 0.143 0.128 0.564 -0.053 -0.051
-1.058 0.624 0.144 -0.799 0.278 -0.053 0.246 -0.101
-0.298 0.182 0.128 0.276 -1.817 -0.051 -0.101 0.620
total augmentation occupancy for first ion, spin component: 2
0.599 -0.407 0.011 0.041 0.008 -0.002 0.022 0.006
-0.407 0.379 -0.020 -0.311 -0.084 0.002 0.015 0.005
0.011 -0.020 0.109 0.017 0.004 -0.044 0.001 0.001
0.041 -0.311 0.017 0.631 0.144 0.002 -0.062 -0.006
0.008 -0.084 0.004 0.144 0.153 0.002 -0.004 -0.051
-0.002 0.002 -0.044 0.002 0.002 0.017 -0.001 -0.001
0.022 0.015 0.001 -0.062 -0.004 -0.001 0.009 -0.003
0.006 0.005 0.001 -0.006 -0.051 -0.001 -0.003 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1023.32613 2690.34544 603.89680 276.08458 -667.72811 -480.14040
Hartree 1614.75736 3128.58752 1485.35135 261.00422 -534.02583 -413.92530
E(xc) -214.78057 -214.12373 -215.25518 -0.11427 -0.23688 0.16539
Local -3199.89530 -6374.36860 -2670.51750 -535.34822 1189.92612 892.46707
n-local -88.39941 -89.35840 -94.59909 1.19667 -4.26103 -3.23873
augment 13.92908 14.16450 15.45653 -0.34061 1.30230 0.70984
Kinetic 846.82343 840.60129 871.38613 -2.36063 14.82586 3.92016
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2951269 -3.2078315 -3.3367985 0.1217472 -0.1975693 -0.0419607
in kB -0.4399481 -0.4282929 -0.4455119 0.0162550 -0.0263784 -0.0056024
external PRESSURE = -0.4379177 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.388E+02 0.511E+02 0.137E+03 -.401E+02 -.512E+02 -.138E+03 0.136E+01 0.124E+00 0.600E+00 -.767E-03 -.285E-03 0.135E-03
-.261E+02 -.638E+02 0.130E+03 0.261E+02 0.637E+02 -.130E+03 0.761E-01 0.228E+00 0.315E+00 -.484E-03 -.117E-03 0.956E-04
-.428E+02 -.203E+03 -.156E+02 0.426E+02 0.203E+03 0.160E+02 0.948E-01 -.568E+00 -.503E+00 -.155E-04 0.233E-03 -.237E-04
0.141E+03 0.144E+03 -.955E+02 -.146E+03 -.146E+03 0.989E+02 0.544E+01 0.244E+01 -.339E+01 -.438E-03 -.264E-03 0.979E-04
-.200E+03 -.220E+02 0.558E+02 0.205E+03 0.262E+02 -.582E+02 -.466E+01 -.406E+01 0.236E+01 -.274E-03 -.858E-04 0.137E-03
0.161E+03 -.151E+03 0.370E+02 -.165E+03 0.156E+03 -.393E+02 0.352E+01 -.548E+01 0.231E+01 -.558E-03 -.160E-03 0.581E-04
0.272E+02 -.551E+01 0.765E+02 -.304E+02 0.455E+01 -.810E+02 0.326E+01 0.969E+00 0.452E+01 -.161E-03 -.428E-04 0.274E-04
0.228E+02 -.699E+02 0.239E+02 -.258E+02 0.743E+02 -.261E+02 0.304E+01 -.432E+01 0.216E+01 -.547E-04 0.406E-04 0.156E-04
-.431E+02 -.428E+02 -.490E+02 0.464E+02 0.440E+02 0.535E+02 -.324E+01 -.115E+01 -.453E+01 0.644E-05 0.624E-04 0.925E-05
-.198E+00 0.744E+02 -.395E+02 0.161E+01 -.793E+02 0.420E+02 -.142E+01 0.492E+01 -.244E+01 -.114E-03 0.301E-04 -.112E-04
0.422E+02 -.123E+02 -.654E+02 -.441E+02 0.159E+02 0.693E+02 0.188E+01 -.356E+01 -.393E+01 -.733E-04 -.804E-04 -.196E-04
0.671E+02 0.358E+02 0.314E+02 -.712E+02 -.368E+02 -.351E+02 0.410E+01 0.962E+00 0.364E+01 -.292E-04 -.193E-04 0.704E-04
0.431E+01 -.137E-02 0.274E+00 -.431E+01 0.103E-02 -.275E+00 0.810E-03 0.430E-03 -.116E-03 0.194E-04 -.130E-05 0.274E-05
-.633E+02 0.290E+02 0.601E+02 0.662E+02 -.315E+02 -.642E+02 -.288E+01 0.248E+01 0.410E+01 -.285E-04 -.588E-04 0.637E-05
-.773E+02 -.203E+02 -.435E+02 0.810E+02 0.220E+02 0.473E+02 -.377E+01 -.168E+01 -.385E+01 0.557E-06 -.315E-05 0.393E-04
0.861E+02 -.981E+01 -.284E+01 -.916E+02 0.899E+01 0.344E+01 0.552E+01 0.829E+00 -.590E+00 -.788E-04 -.490E-04 0.818E-05
0.108E+02 -.739E+02 -.330E+02 -.937E+01 0.786E+02 0.358E+02 -.145E+01 -.469E+01 -.277E+01 -.158E-03 -.641E-04 0.125E-04
0.206E+02 -.290E+02 0.695E+02 -.196E+02 0.298E+02 -.749E+02 -.108E+01 -.771E+00 0.541E+01 -.143E-03 -.461E-04 0.197E-04
-.997E+02 0.216E+03 -.114E+02 0.131E+03 -.231E+03 0.108E+02 -.311E+02 0.155E+02 0.558E+00 -.120E-02 -.700E-03 0.189E-03
-.164E+03 0.141E+03 -.704E+02 0.174E+03 -.162E+03 0.912E+02 -.105E+02 0.210E+02 -.207E+02 -.895E-03 -.192E-03 0.381E-03
0.125E+03 -.214E+02 -.149E+03 -.126E+03 0.105E+02 0.179E+03 0.107E+01 0.110E+02 -.300E+02 -.118E-02 -.523E-03 0.915E-04
-----------------------------------------------------------------------------------------------
0.308E+02 -.341E+02 0.467E+02 0.426E-13 0.338E-13 0.171E-12 -.308E+02 0.341E+02 -.468E+02 -.663E-02 -.233E-02 0.134E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.85097 9.30771 10.08965 0.034787 -0.046804 -0.004754
7.49839 11.81937 9.05839 0.057322 0.052563 0.126647
7.54837 13.04743 9.58805 -0.041778 -0.093682 -0.084707
4.59118 7.35989 11.53260 0.054266 0.033611 -0.013837
8.27257 10.64769 9.59062 -0.017400 0.050951 -0.033511
4.09801 11.44843 10.31126 0.015670 0.003114 -0.012314
6.86530 11.62285 8.18566 -0.023019 0.004376 -0.013165
6.96686 13.87478 9.17602 0.023663 0.004985 -0.009390
8.17360 13.26711 10.45733 0.014886 -0.010516 0.009291
4.86673 6.40603 12.00444 -0.013661 0.006617 0.000943
4.22401 8.05647 12.30361 -0.000647 -0.018044 -0.020187
3.78309 7.17460 10.80571 -0.002751 -0.005009 -0.009885
24.64070 9.99636 9.69487 -0.000905 0.000438 0.000946
8.83315 10.15993 8.77252 -0.011211 -0.004705 0.006861
9.00360 10.98560 10.34377 -0.013959 0.020674 -0.008417
3.01493 11.28287 10.42727 0.023783 0.003643 0.010723
4.38156 12.36397 10.85323 0.007920 -0.010717 -0.004018
4.32070 11.59093 9.24026 -0.018960 -0.001073 0.015058
5.76518 7.87126 10.89534 -0.038241 -0.016865 0.016623
7.46417 9.64994 10.22833 -0.038837 0.005275 0.026445
4.80346 10.33776 10.86206 -0.010929 0.021167 0.000648
-----------------------------------------------------------------------------------
total drift: 0.011121 -0.007451 -0.033703
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1762247235 eV
energy without entropy= -112.1820226288 energy(sigma->0) = -112.17815736
d Force = 0.1019947E-03[ 0.136E-05, 0.203E-03] d Energy = 0.9544670E-04 0.655E-05
d Force = 0.6550381E+00[ 0.657E+00, 0.653E+00] d Ewald = 0.6550386E+00-0.493E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 200( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.7065305E-03 (-0.9396777E-02)
number of electron 53.9999935 magnetization 2.0000000
augmentation part 2.4545402 magnetization 0.0423343
free energy = -0.112175514797E+03 energy without entropy= -0.112181312702E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 200( 2) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6998680E-03 (-0.1792517E-03)
number of electron 53.9999935 magnetization 2.0000000
augmentation part 2.4545733 magnetization 0.0423438
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0501
1.0501
free energy = -0.112176214665E+03 energy without entropy= -0.112182012570E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 200( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2445123E-03 (-0.4242244E-05)
number of electron 53.9999935 magnetization 2.0000000
augmentation part 2.4546057 magnetization 0.0423337
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4942
0.8887 2.0997
free energy = -0.112176459177E+03 energy without entropy= -0.112182257083E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 200( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.1410718E-03 (-0.2944899E-05)
number of electron 53.9999935 magnetization 2.0000000
augmentation part 2.4545748 magnetization 0.0423360
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2913
2.2782 0.8948 0.7007
free energy = -0.112176318105E+03 energy without entropy= -0.112182116011E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 200( 5) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.2670683E-03 (-0.4761231E-06)
number of electron 53.9999935 magnetization 2.0000000
augmentation part 2.4545786 magnetization 0.0423354
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3147
2.3732 1.1129 1.1129 0.6600
free energy = -0.112176585174E+03 energy without entropy= -0.112182383079E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 200( 6) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.5115036E-05 (-0.3112790E-06)
number of electron 53.9999935 magnetization 2.0000000
augmentation part 2.4545786 magnetization 0.0423354
free energy = -0.112176590289E+03 energy without entropy= -0.112182388194E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9784 2 -59.0220 3 -58.8446 4 -59.4771 5 -59.9602
6 -59.6751 7 -42.2507 8 -42.2202 9 -42.2109 10 -41.7642
11 -41.6858 12 -41.7795 13 -16.7661 14 -41.9806 15 -41.9921
16 -41.9050 17 -41.8904 18 -41.9927 19 -80.3444 20 -80.5047
21 -80.5187
E-fermi : -4.2394 XC(G=0): -0.2676 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5597 1.00000
2 -25.0263 1.00000
3 -24.8359 1.00000
4 -19.5623 1.00000
5 -17.1945 1.00000
6 -16.7830 1.00000
7 -16.5192 1.00000
8 -14.2786 1.00000
9 -12.9612 1.00000
10 -12.1203 1.00000
11 -11.8497 1.00000
12 -11.4873 1.00000
13 -11.0228 1.00000
14 -10.9404 1.00000
15 -10.8254 1.00000
16 -10.5101 1.00000
17 -10.3146 1.00000
18 -9.9792 1.00000
19 -9.2200 1.00000
20 -8.3056 1.00000
21 -7.5716 1.00000
22 -7.5334 1.00000
23 -7.4465 1.00000
24 -7.2493 1.00000
25 -6.8488 1.00000
26 -6.6538 1.00000
27 -6.4902 1.00000
28 -4.4077 1.00000
29 -1.4212 -0.00000
30 -0.5346 -0.00000
31 -0.2756 -0.00000
32 -0.1761 -0.00000
33 -0.0493 -0.00000
34 0.0317 -0.00000
35 0.1763 -0.00000
36 0.2061 -0.00000
37 0.2442 -0.00000
38 0.2906 -0.00000
39 0.3278 -0.00000
40 0.3612 -0.00000
41 0.3722 -0.00000
42 0.3935 -0.00000
43 0.4089 -0.00000
44 0.4682 -0.00000
45 0.5011 -0.00000
46 0.5200 -0.00000
47 0.5551 -0.00000
48 0.5771 -0.00000
49 0.6248 -0.00000
50 0.6532 -0.00000
51 0.6738 -0.00000
52 0.6925 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4431 1.00000
2 -24.9043 1.00000
3 -24.7328 1.00000
4 -19.5492 1.00000
5 -17.1581 1.00000
6 -16.7550 1.00000
7 -16.4917 1.00000
8 -14.2368 1.00000
9 -12.8808 1.00000
10 -12.0648 1.00000
11 -11.8129 1.00000
12 -11.4232 1.00000
13 -10.9620 1.00000
14 -10.8891 1.00000
15 -10.8000 1.00000
16 -10.4811 1.00000
17 -10.2939 1.00000
18 -9.9593 1.00000
19 -9.1503 1.00000
20 -8.0236 1.00000
21 -7.4766 1.00000
22 -7.3146 1.00000
23 -7.1723 1.00000
24 -6.8041 1.00000
25 -6.5558 1.00000
26 -6.4276 1.00000
27 -2.7603 -0.00000
28 -1.3502 -0.00000
29 -0.4688 -0.00000
30 -0.2121 -0.00000
31 -0.1300 -0.00000
32 0.0514 -0.00000
33 0.1100 -0.00000
34 0.2091 -0.00000
35 0.2884 -0.00000
36 0.2969 -0.00000
37 0.3665 -0.00000
38 0.4003 -0.00000
39 0.4510 -0.00000
40 0.4764 -0.00000
41 0.4844 -0.00000
42 0.5150 -0.00000
43 0.5212 -0.00000
44 0.5511 -0.00000
45 0.5675 -0.00000
46 0.6337 -0.00000
47 0.6531 -0.00000
48 0.6794 -0.00000
49 0.7170 -0.00000
50 0.7305 -0.00000
51 0.7484 -0.00000
52 0.7813 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.680 27.465 -0.000 -0.003 0.002 -0.000 -0.005 0.004
27.465 38.333 -0.000 -0.004 0.003 -0.000 -0.007 0.005
-0.000 -0.000 4.364 -0.000 -0.000 8.142 -0.000 -0.001
-0.003 -0.004 -0.000 4.368 0.002 -0.000 8.149 0.003
0.002 0.003 -0.000 0.002 4.364 -0.001 0.003 8.141
-0.000 -0.000 8.142 -0.000 -0.001 15.199 -0.000 -0.001
-0.005 -0.007 -0.000 8.149 0.003 -0.000 15.213 0.005
0.004 0.005 -0.001 0.003 8.141 -0.001 0.005 15.198
pseudopotential strength for first ion, spin component: 2
19.610 27.368 0.001 0.020 0.008 0.002 0.038 0.016
27.368 38.199 0.002 0.028 0.012 0.003 0.053 0.022
0.001 0.002 4.339 -0.001 -0.001 8.096 -0.001 -0.002
0.020 0.028 -0.001 4.328 -0.003 -0.001 8.076 -0.006
0.008 0.012 -0.001 -0.003 4.340 -0.002 -0.006 8.097
0.002 0.003 8.096 -0.001 -0.002 15.115 -0.003 -0.003
0.038 0.053 -0.001 8.076 -0.006 -0.003 15.078 -0.011
0.016 0.022 -0.002 -0.006 8.097 -0.003 -0.011 15.116
total augmentation occupancy for first ion, spin component: 1
10.161 -5.310 -0.127 2.938 0.830 0.059 -1.059 -0.296
-5.310 3.099 0.092 -1.971 -0.580 -0.040 0.625 0.181
-0.127 0.092 5.195 -0.388 -0.290 -1.677 0.144 0.127
2.938 -1.971 -0.388 3.058 -0.685 0.144 -0.798 0.275
0.830 -0.580 -0.290 -0.685 5.543 0.127 0.276 -1.814
0.059 -0.040 -1.677 0.144 0.127 0.565 -0.053 -0.050
-1.059 0.625 0.144 -0.798 0.276 -0.053 0.246 -0.101
-0.296 0.181 0.127 0.275 -1.814 -0.050 -0.101 0.619
total augmentation occupancy for first ion, spin component: 2
0.599 -0.407 0.011 0.041 0.008 -0.002 0.022 0.006
-0.407 0.379 -0.020 -0.311 -0.084 0.002 0.015 0.005
0.011 -0.020 0.109 0.017 0.004 -0.044 0.001 0.001
0.041 -0.311 0.017 0.631 0.144 0.002 -0.062 -0.006
0.008 -0.084 0.004 0.144 0.153 0.002 -0.004 -0.051
-0.002 0.002 -0.044 0.002 0.002 0.017 -0.001 -0.001
0.022 0.015 0.001 -0.062 -0.004 -0.001 0.009 -0.003
0.006 0.005 0.001 -0.006 -0.051 -0.001 -0.003 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1023.15084 2691.37351 602.84520 276.80419 -668.03013 -479.27076
Hartree 1614.71501 3129.07572 1484.71230 261.49345 -534.20919 -413.32055
E(xc) -214.77962 -214.12233 -215.25771 -0.11296 -0.23709 0.16625
Local -3199.70499 -6375.80213 -2668.88058 -536.53802 1190.40785 891.00189
n-local -88.41485 -89.34829 -94.59331 1.19583 -4.26400 -3.23553
augment 13.93143 14.16016 15.45534 -0.34134 1.30273 0.70933
Kinetic 846.84457 840.53257 871.44448 -2.38786 14.83455 3.89899
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3134609 -3.1866451 -3.3301354 0.1132835 -0.1952755 -0.0503756
in kB -0.4423960 -0.4254642 -0.4446223 0.0151250 -0.0260722 -0.0067259
external PRESSURE = -0.4374942 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.388E+02 0.510E+02 0.137E+03 -.401E+02 -.512E+02 -.138E+03 0.136E+01 0.140E+00 0.600E+00 0.318E-03 0.918E-03 -.330E-03
-.259E+02 -.637E+02 0.130E+03 0.259E+02 0.635E+02 -.130E+03 0.813E-01 0.221E+00 0.295E+00 -.934E-04 -.841E-04 0.604E-03
-.430E+02 -.203E+03 -.153E+02 0.428E+02 0.204E+03 0.157E+02 0.889E-01 -.563E+00 -.485E+00 0.114E-02 0.235E-03 -.102E-02
0.141E+03 0.144E+03 -.956E+02 -.146E+03 -.146E+03 0.990E+02 0.544E+01 0.244E+01 -.339E+01 -.171E-02 -.999E-03 0.759E-03
-.200E+03 -.219E+02 0.557E+02 0.204E+03 0.260E+02 -.581E+02 -.465E+01 -.407E+01 0.237E+01 -.624E-03 -.690E-03 0.852E-03
0.161E+03 -.151E+03 0.370E+02 -.165E+03 0.157E+03 -.393E+02 0.352E+01 -.549E+01 0.231E+01 -.199E-04 -.268E-03 0.156E-04
0.272E+02 -.546E+01 0.764E+02 -.305E+02 0.449E+01 -.809E+02 0.326E+01 0.975E+00 0.451E+01 -.889E-04 -.428E-04 0.863E-04
0.228E+02 -.699E+02 0.239E+02 -.258E+02 0.743E+02 -.261E+02 0.305E+01 -.433E+01 0.215E+01 0.163E-03 0.453E-04 -.102E-03
-.432E+02 -.429E+02 -.489E+02 0.464E+02 0.440E+02 0.535E+02 -.325E+01 -.115E+01 -.452E+01 0.172E-03 0.499E-04 -.180E-03
-.209E+00 0.743E+02 -.396E+02 0.161E+01 -.792E+02 0.420E+02 -.142E+01 0.491E+01 -.244E+01 -.173E-03 -.560E-04 0.423E-04
0.422E+02 -.123E+02 -.654E+02 -.441E+02 0.159E+02 0.693E+02 0.188E+01 -.356E+01 -.393E+01 -.121E-03 -.115E-03 0.534E-04
0.671E+02 0.358E+02 0.314E+02 -.712E+02 -.368E+02 -.351E+02 0.410E+01 0.966E+00 0.364E+01 -.741E-04 -.748E-04 0.103E-03
0.431E+01 -.144E-02 0.274E+00 -.431E+01 0.110E-02 -.275E+00 0.808E-03 0.431E-03 -.118E-03 0.214E-05 -.115E-06 0.101E-05
-.633E+02 0.291E+02 0.600E+02 0.662E+02 -.315E+02 -.641E+02 -.288E+01 0.249E+01 0.410E+01 -.196E-04 -.943E-04 0.104E-03
-.773E+02 -.203E+02 -.435E+02 0.810E+02 0.220E+02 0.473E+02 -.377E+01 -.168E+01 -.385E+01 -.694E-04 -.104E-03 -.227E-04
0.861E+02 -.989E+01 -.295E+01 -.916E+02 0.907E+01 0.355E+01 0.552E+01 0.824E+00 -.600E+00 -.186E-04 -.522E-04 -.164E-04
0.107E+02 -.739E+02 -.330E+02 -.925E+01 0.786E+02 0.357E+02 -.146E+01 -.469E+01 -.277E+01 -.802E-04 -.580E-04 -.132E-04
0.207E+02 -.290E+02 0.696E+02 -.196E+02 0.298E+02 -.750E+02 -.108E+01 -.768E+00 0.541E+01 -.360E-05 -.321E-04 -.240E-05
-.997E+02 0.216E+03 -.112E+02 0.131E+03 -.231E+03 0.106E+02 -.311E+02 0.155E+02 0.584E+00 -.826E-03 -.429E-03 -.894E-03
-.164E+03 0.141E+03 -.707E+02 0.174E+03 -.162E+03 0.915E+02 -.105E+02 0.209E+02 -.208E+02 -.336E-03 0.108E-02 0.190E-02
0.125E+03 -.213E+02 -.149E+03 -.126E+03 0.103E+02 0.179E+03 0.109E+01 0.110E+02 -.300E+02 -.135E-02 -.993E-03 -.436E-03
-----------------------------------------------------------------------------------------------
0.308E+02 -.341E+02 0.467E+02 0.711E-13 0.169E-12 0.568E-13 -.308E+02 0.341E+02 -.468E+02 -.381E-02 -.177E-02 0.151E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.85025 9.30701 10.08957 0.044772 -0.030730 -0.004069
7.49804 11.81974 9.05941 0.048424 0.030351 0.092098
7.55002 13.04826 9.58617 -0.040941 -0.063683 -0.058531
4.59145 7.35908 11.53196 0.039384 0.023738 -0.007246
8.27214 10.64863 9.59147 -0.017897 0.033199 -0.007178
4.09783 11.44855 10.31115 0.015388 -0.002122 -0.007232
6.86357 11.62191 8.18763 -0.019784 0.007091 -0.006696
6.96815 13.87563 9.17478 0.023751 0.004334 -0.013307
8.17633 13.26860 10.45466 0.015208 -0.009999 0.005933
4.86712 6.40522 12.00476 -0.015325 0.018932 -0.005531
4.22378 8.05621 12.30283 0.003670 -0.025633 -0.029264
3.78305 7.17283 10.80500 0.007032 -0.002070 -0.001394
24.64064 9.99642 9.69489 -0.000792 0.000581 0.000952
8.83288 10.15964 8.77455 -0.010198 -0.003448 -0.001590
9.00317 10.98656 10.34487 -0.017364 0.019624 -0.011707
3.01494 11.28419 10.42887 0.017863 0.004851 0.010158
4.38326 12.36376 10.85232 0.009011 -0.005124 -0.001769
4.31913 11.59019 9.24001 -0.016957 -0.000093 0.007335
5.76508 7.87048 10.89436 -0.040829 -0.024695 0.022142
7.46332 9.65087 10.23010 -0.038246 0.011957 0.017502
4.80236 10.33722 10.86162 -0.006170 0.012938 -0.000607
-----------------------------------------------------------------------------------
total drift: 0.008668 -0.010384 -0.033888
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1765902887 eV
energy without entropy= -112.1823881941 energy(sigma->0) = -112.17852292
d Force = 0.3885172E-03[ 0.335E-03, 0.442E-03] d Energy = 0.3655652E-03 0.230E-04
d Force = 0.1988678E+00[ 0.201E+00, 0.197E+00] d Ewald = 0.1988673E+00 0.529E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000366 1 .order -0.000389 -0.000442 -0.000335
(g-gl).g = 0.305E-02 g.g = 0.299E-02 gl.gl = 0.182E-02
g(Force) = 0.299E-02 g(Stress)= 0.000E+00 ortho = 0.510E-05
gamma = 1.67578
trial = 0.14728
opt step = 0.58910 (harmonic = 0.61068) maximal distance =0.01088702
next E = -112.177141 (d E = -0.00092)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 201( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.3944745E-02 (-0.8454564E-01)
number of electron 53.9999935 magnetization 2.0000000
augmentation part 2.4542537 magnetization 0.0423808
free energy = -0.112172640429E+03 energy without entropy= -0.112178438334E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 201( 2) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.3033505E-02 (-0.1610490E-02)
number of electron 53.9999936 magnetization 2.0000000
augmentation part 2.4544405 magnetization 0.0424066
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0523
1.0523
free energy = -0.112175673934E+03 energy without entropy= -0.112181471839E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 201( 3) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.7858184E-03 (-0.3791891E-04)
number of electron 53.9999935 magnetization 2.0000000
augmentation part 2.4544820 magnetization 0.0423822
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4935
0.8884 2.0986
free energy = -0.112176459752E+03 energy without entropy= -0.112182257658E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 201( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.3898986E-03 (-0.2547786E-04)
number of electron 53.9999935 magnetization 2.0000000
augmentation part 2.4543617 magnetization 0.0423892
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2930
2.2792 0.8967 0.7029
free energy = -0.112176069854E+03 energy without entropy= -0.112181867759E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 201( 5) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.8829262E-03 (-0.4399570E-05)
number of electron 53.9999935 magnetization 2.0000000
augmentation part 2.4543950 magnetization 0.0423841
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3049
2.3812 1.0885 1.0885 0.6613
free energy = -0.112176952780E+03 energy without entropy= -0.112182750685E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 201( 6) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.2433587E-04 (-0.1604028E-05)
number of electron 53.9999935 magnetization 2.0000000
augmentation part 2.4544397 magnetization 0.0423905
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2294
2.4406 1.1773 1.1773 0.6759 0.6759
free energy = -0.112176977116E+03 energy without entropy= -0.112182775021E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 201( 7) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.6131361E-04 (-0.2354404E-06)
number of electron 53.9999935 magnetization 2.0000000
augmentation part 2.4544254 magnetization 0.0423877
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2437
2.4289 1.3138 1.3138 0.8866 0.8866 0.6324
free energy = -0.112177038429E+03 energy without entropy= -0.112182836335E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 201( 8) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1813747E-04 (-0.1737593E-06)
number of electron 53.9999935 magnetization 2.0000000
augmentation part 2.4544125 magnetization 0.0423864
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2327
2.5118 1.3982 1.3982 1.0002 1.0002 0.6906 0.6294
free energy = -0.112177056567E+03 energy without entropy= -0.112182854472E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 201( 9) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1930175E-04 (-0.3427302E-07)
number of electron 53.9999935 magnetization 2.0000000
augmentation part 2.4544183 magnetization 0.0423875
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2150
2.5355 1.5788 1.3401 1.0292 1.0292 0.8869 0.7006 0.6200
free energy = -0.112177075869E+03 energy without entropy= -0.112182873774E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 201( 10) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.6948872E-05 (-0.1436091E-07)
number of electron 53.9999935 magnetization 2.0000000
augmentation part 2.4544183 magnetization 0.0423875
free energy = -0.112177082817E+03 energy without entropy= -0.112182880723E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9779 2 -59.0211 3 -58.8426 4 -59.4855 5 -59.9577
6 -59.6723 7 -42.2416 8 -42.2220 9 -42.2050 10 -41.7563
11 -41.6789 12 -41.7713 13 -17.7513 14 -41.9889 15 -41.9874
16 -41.9078 17 -41.8936 18 -41.9996 19 -80.3541 20 -80.4927
21 -80.5160
E-fermi : -4.2413 XC(G=0): -0.2655 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5548 1.00000
2 -25.0121 1.00000
3 -24.8434 1.00000
4 -19.5734 1.00000
5 -17.1939 1.00000
6 -16.7845 1.00000
7 -16.5188 1.00000
8 -14.2728 1.00000
9 -12.9605 1.00000
10 -12.1177 1.00000
11 -11.8519 1.00000
12 -11.4864 1.00000
13 -11.0223 1.00000
14 -10.9409 1.00000
15 -10.8278 1.00000
16 -10.5119 1.00000
17 -10.3156 1.00000
18 -9.9784 1.00000
19 -9.2068 1.00000
20 -8.3066 1.00000
21 -7.5721 1.00000
22 -7.5333 1.00000
23 -7.4445 1.00000
24 -7.2531 1.00000
25 -6.8552 1.00000
26 -6.6545 1.00000
27 -6.4877 1.00000
28 -4.4097 1.00000
29 -1.4129 -0.00000
30 -0.5336 -0.00000
31 -0.2761 -0.00000
32 -0.1762 -0.00000
33 -0.0469 -0.00000
34 0.0331 -0.00000
35 0.1755 -0.00000
36 0.2066 -0.00000
37 0.2406 -0.00000
38 0.2932 -0.00000
39 0.3280 -0.00000
40 0.3612 -0.00000
41 0.3733 -0.00000
42 0.3945 -0.00000
43 0.4132 -0.00000
44 0.4705 -0.00000
45 0.5044 -0.00000
46 0.5213 -0.00000
47 0.5569 -0.00000
48 0.5775 -0.00000
49 0.6275 -0.00000
50 0.6520 -0.00000
51 0.6752 -0.00000
52 0.6942 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4387 1.00000
2 -24.8899 1.00000
3 -24.7399 1.00000
4 -19.5603 1.00000
5 -17.1576 1.00000
6 -16.7565 1.00000
7 -16.4914 1.00000
8 -14.2312 1.00000
9 -12.8798 1.00000
10 -12.0628 1.00000
11 -11.8145 1.00000
12 -11.4225 1.00000
13 -10.9612 1.00000
14 -10.8906 1.00000
15 -10.8023 1.00000
16 -10.4827 1.00000
17 -10.2949 1.00000
18 -9.9583 1.00000
19 -9.1363 1.00000
20 -8.0255 1.00000
21 -7.4766 1.00000
22 -7.3131 1.00000
23 -7.1753 1.00000
24 -6.8098 1.00000
25 -6.5564 1.00000
26 -6.4255 1.00000
27 -2.7620 -0.00000
28 -1.3433 -0.00000
29 -0.4676 -0.00000
30 -0.2121 -0.00000
31 -0.1295 -0.00000
32 0.0541 -0.00000
33 0.1098 -0.00000
34 0.2097 -0.00000
35 0.2902 -0.00000
36 0.2978 -0.00000
37 0.3660 -0.00000
38 0.3997 -0.00000
39 0.4482 -0.00000
40 0.4806 -0.00000
41 0.4869 -0.00000
42 0.5162 -0.00000
43 0.5214 -0.00000
44 0.5533 -0.00000
45 0.5706 -0.00000
46 0.6355 -0.00000
47 0.6546 -0.00000
48 0.6823 -0.00000
49 0.7191 -0.00000
50 0.7322 -0.00000
51 0.7520 -0.00000
52 0.7823 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.680 27.464 -0.000 -0.003 0.002 -0.000 -0.005 0.004
27.464 38.333 -0.000 -0.004 0.003 -0.001 -0.007 0.005
-0.000 -0.000 4.364 -0.000 -0.000 8.142 -0.000 -0.001
-0.003 -0.004 -0.000 4.368 0.002 -0.000 8.149 0.003
0.002 0.003 -0.000 0.002 4.364 -0.001 0.003 8.141
-0.000 -0.001 8.142 -0.000 -0.001 15.199 -0.000 -0.001
-0.005 -0.007 -0.000 8.149 0.003 -0.000 15.213 0.005
0.004 0.005 -0.001 0.003 8.141 -0.001 0.005 15.198
pseudopotential strength for first ion, spin component: 2
19.610 27.368 0.001 0.020 0.008 0.002 0.038 0.015
27.368 38.199 0.001 0.028 0.011 0.003 0.053 0.021
0.001 0.001 4.339 -0.001 -0.001 8.096 -0.002 -0.002
0.020 0.028 -0.001 4.328 -0.003 -0.002 8.076 -0.006
0.008 0.011 -0.001 -0.003 4.340 -0.002 -0.006 8.097
0.002 0.003 8.096 -0.002 -0.002 15.115 -0.003 -0.003
0.038 0.053 -0.002 8.076 -0.006 -0.003 15.078 -0.011
0.015 0.021 -0.002 -0.006 8.097 -0.003 -0.011 15.116
total augmentation occupancy for first ion, spin component: 1
10.156 -5.307 -0.141 2.945 0.819 0.064 -1.061 -0.293
-5.307 3.097 0.100 -1.975 -0.573 -0.044 0.626 0.178
-0.141 0.100 5.210 -0.393 -0.286 -1.683 0.146 0.126
2.945 -1.975 -0.393 3.055 -0.673 0.146 -0.797 0.270
0.819 -0.573 -0.286 -0.673 5.526 0.126 0.272 -1.808
0.064 -0.044 -1.683 0.146 0.126 0.567 -0.054 -0.050
-1.061 0.626 0.146 -0.797 0.272 -0.054 0.246 -0.099
-0.293 0.178 0.126 0.270 -1.808 -0.050 -0.099 0.616
total augmentation occupancy for first ion, spin component: 2
0.599 -0.407 0.010 0.041 0.008 -0.002 0.022 0.006
-0.407 0.379 -0.019 -0.311 -0.083 0.002 0.015 0.005
0.010 -0.019 0.109 0.017 0.004 -0.044 0.001 0.001
0.041 -0.311 0.017 0.632 0.143 0.002 -0.062 -0.006
0.008 -0.083 0.004 0.143 0.152 0.002 -0.004 -0.051
-0.002 0.002 -0.044 0.002 0.002 0.017 -0.001 -0.001
0.022 0.015 0.001 -0.062 -0.004 -0.001 0.009 -0.003
0.006 0.005 0.001 -0.006 -0.051 -0.001 -0.003 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1022.61620 2694.43122 599.69933 278.96469 -668.94441 -476.67400
Hartree 1614.58106 3130.51771 1482.79700 262.96252 -534.75749 -411.50960
E(xc) -214.77625 -214.11774 -215.26480 -0.10901 -0.23772 0.16879
Local -3199.12077 -6380.05796 -2663.98183 -540.11015 1191.85485 886.61942
n-local -88.45879 -89.29276 -94.56364 1.19663 -4.28132 -3.22300
augment 13.93783 14.14653 15.45100 -0.34357 1.30405 0.70777
Kinetic 846.90393 840.32085 871.61257 -2.47026 14.86058 3.83638
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3726556 -3.1080124 -3.3062255 0.0908455 -0.2014680 -0.0742426
in kB -0.4502994 -0.4149656 -0.4414300 0.0121292 -0.0268990 -0.0099125
external PRESSURE = -0.4355650 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.386E+02 0.510E+02 0.137E+03 -.399E+02 -.511E+02 -.138E+03 0.136E+01 0.199E+00 0.586E+00 -.910E-05 -.327E-03 -.110E-03
-.253E+02 -.634E+02 0.129E+03 0.252E+02 0.631E+02 -.130E+03 0.982E-01 0.191E+00 0.237E+00 0.902E-04 -.264E-03 -.350E-04
-.435E+02 -.203E+03 -.144E+02 0.434E+02 0.204E+03 0.148E+02 0.719E-01 -.550E+00 -.431E+00 0.223E-03 0.289E-03 -.130E-03
0.141E+03 0.144E+03 -.957E+02 -.146E+03 -.146E+03 0.991E+02 0.543E+01 0.243E+01 -.339E+01 0.352E-04 -.356E-03 0.308E-04
-.200E+03 -.215E+02 0.555E+02 0.204E+03 0.256E+02 -.578E+02 -.464E+01 -.407E+01 0.242E+01 0.224E-03 -.362E-03 -.159E-03
0.161E+03 -.151E+03 0.370E+02 -.165E+03 0.157E+03 -.393E+02 0.350E+01 -.551E+01 0.231E+01 -.124E-04 -.155E-03 -.131E-03
0.274E+02 -.530E+01 0.763E+02 -.307E+02 0.432E+01 -.807E+02 0.327E+01 0.993E+00 0.448E+01 -.416E-04 -.548E-04 -.347E-05
0.228E+02 -.699E+02 0.239E+02 -.258E+02 0.742E+02 -.261E+02 0.305E+01 -.433E+01 0.214E+01 0.151E-04 0.101E-03 -.361E-04
-.434E+02 -.429E+02 -.487E+02 0.467E+02 0.441E+02 0.532E+02 -.326E+01 -.116E+01 -.450E+01 0.105E-03 0.747E-04 -.469E-04
-.240E+00 0.742E+02 -.396E+02 0.163E+01 -.790E+02 0.421E+02 -.141E+01 0.489E+01 -.244E+01 0.101E-04 -.285E-04 -.188E-04
0.423E+02 -.123E+02 -.653E+02 -.441E+02 0.158E+02 0.691E+02 0.188E+01 -.355E+01 -.391E+01 0.188E-04 -.111E-03 -.167E-04
0.670E+02 0.359E+02 0.314E+02 -.710E+02 -.369E+02 -.350E+02 0.409E+01 0.977E+00 0.362E+01 0.539E-04 -.665E-04 0.248E-04
0.431E+01 -.164E-02 0.274E+00 -.431E+01 0.130E-02 -.275E+00 0.807E-03 0.423E-03 -.120E-03 -.772E-05 -.103E-05 -.165E-05
-.634E+02 0.293E+02 0.599E+02 0.663E+02 -.318E+02 -.640E+02 -.289E+01 0.252E+01 0.409E+01 0.379E-04 -.729E-04 0.296E-04
-.772E+02 -.203E+02 -.435E+02 0.809E+02 0.220E+02 0.474E+02 -.376E+01 -.167E+01 -.385E+01 0.596E-04 -.480E-04 -.917E-04
0.861E+02 -.101E+02 -.327E+01 -.916E+02 0.932E+01 0.390E+01 0.553E+01 0.808E+00 -.628E+00 -.329E-04 -.267E-04 -.215E-04
0.104E+02 -.740E+02 -.329E+02 -.890E+01 0.787E+02 0.356E+02 -.149E+01 -.469E+01 -.276E+01 -.260E-04 -.417E-05 -.289E-04
0.209E+02 -.289E+02 0.697E+02 -.198E+02 0.296E+02 -.751E+02 -.106E+01 -.757E+00 0.543E+01 -.315E-05 -.302E-04 -.478E-04
-.999E+02 0.216E+03 -.106E+02 0.131E+03 -.231E+03 0.995E+01 -.312E+02 0.156E+02 0.660E+00 0.105E-04 -.589E-03 0.140E-04
-.164E+03 0.140E+03 -.717E+02 0.174E+03 -.161E+03 0.926E+02 -.105E+02 0.207E+02 -.209E+02 0.131E-03 -.670E-03 -.642E-03
0.125E+03 -.208E+02 -.148E+03 -.126E+03 0.971E+01 0.178E+03 0.115E+01 0.110E+02 -.299E+02 0.647E-04 -.423E-03 -.126E-03
-----------------------------------------------------------------------------------------------
0.307E+02 -.340E+02 0.468E+02 0.284E-13 0.236E-12 0.853E-13 -.307E+02 0.340E+02 -.468E+02 0.947E-03 -.313E-02 -.155E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.84810 9.30490 10.08934 0.078809 0.027837 -0.013068
7.49702 11.82083 9.06244 0.021316 -0.041598 -0.009534
7.55497 13.05077 9.58053 -0.037070 0.022718 0.019767
4.59227 7.35668 11.53006 -0.003262 -0.002898 0.015731
8.27084 10.65145 9.59402 -0.022234 -0.018488 0.073086
4.09730 11.44889 10.31081 0.015092 -0.017197 0.009469
6.85837 11.61906 8.19354 -0.010155 0.015404 0.013332
6.97201 13.87820 9.17107 0.023746 0.001631 -0.024918
8.18449 13.27307 10.44664 0.015412 -0.009277 -0.005001
4.86830 6.40279 12.00570 -0.020708 0.055202 -0.025006
4.22309 8.05543 12.30049 0.016135 -0.048982 -0.056480
3.78296 7.16751 10.80289 0.036053 0.006369 0.024214
24.64047 9.99658 9.69495 -0.000875 0.000566 0.000912
8.83208 10.15878 8.78063 -0.007461 -0.000393 -0.026682
9.00187 10.98941 10.34818 -0.027870 0.016047 -0.021574
3.01497 11.28815 10.43368 0.000600 0.008221 0.008436
4.38837 12.36311 10.84960 0.012015 0.010498 0.004319
4.31442 11.58797 9.23927 -0.011487 0.002230 -0.015667
5.76481 7.86814 10.89140 -0.048368 -0.048246 0.040694
7.46076 9.65365 10.23542 -0.037486 0.032641 -0.008059
4.79905 10.33559 10.86031 0.007799 -0.012286 -0.003969
-----------------------------------------------------------------------------------
total drift: 0.010401 -0.010240 -0.033203
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1770828175 eV
energy without entropy= -112.1828807228 energy(sigma->0) = -112.17901545
d Force = 0.5181370E-03[ 0.305E-04, 0.101E-02] d Energy = 0.4925288E-03 0.256E-04
d Force = 0.6228647E+00[ 0.643E+00, 0.603E+00] d Ewald = 0.6228515E+00 0.133E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 202( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.9942009E-03 (-0.1279215E-01)
number of electron 53.9999936 magnetization 1.9999999
augmentation part 2.4546814 magnetization 0.0423611
free energy = -0.112176081668E+03 energy without entropy= -0.112181879573E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 202( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.9147949E-03 (-0.2534602E-03)
number of electron 53.9999936 magnetization 1.9999999
augmentation part 2.4548416 magnetization 0.0423689
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0277
1.0277
free energy = -0.112176996463E+03 energy without entropy= -0.112182794368E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 202( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3508630E-03 (-0.5177587E-05)
number of electron 53.9999936 magnetization 1.9999999
augmentation part 2.4548243 magnetization 0.0423695
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4903
0.9126 2.0680
free energy = -0.112177347326E+03 energy without entropy= -0.112183145231E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 202( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.2380851E-03 (-0.3539897E-05)
number of electron 53.9999936 magnetization 1.9999999
augmentation part 2.4547992 magnetization 0.0423702
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3110
2.2970 0.9421 0.6939
free energy = -0.112177109241E+03 energy without entropy= -0.112182907146E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 202( 5) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.3877779E-03 (-0.6579934E-06)
number of electron 53.9999936 magnetization 1.9999999
augmentation part 2.4548073 magnetization 0.0423686
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3016
2.3675 1.0882 1.0882 0.6622
free energy = -0.112177497018E+03 energy without entropy= -0.112183294924E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 202( 6) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.2916733E-05 (-0.2044482E-06)
number of electron 53.9999936 magnetization 1.9999999
augmentation part 2.4548073 magnetization 0.0423686
free energy = -0.112177494102E+03 energy without entropy= -0.112183292007E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9796 2 -59.0219 3 -58.8429 4 -59.4822 5 -59.9607
6 -59.6710 7 -42.2400 8 -42.2269 9 -42.2028 10 -41.7566
11 -41.6807 12 -41.7673 13 -16.6481 14 -41.9864 15 -41.9942
16 -41.9067 17 -41.8918 18 -41.9992 19 -80.3540 20 -80.4977
21 -80.5137
E-fermi : -4.2428 XC(G=0): -0.2690 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5570 1.00000
2 -25.0144 1.00000
3 -24.8470 1.00000
4 -19.5765 1.00000
5 -17.1949 1.00000
6 -16.7841 1.00000
7 -16.5194 1.00000
8 -14.2750 1.00000
9 -12.9623 1.00000
10 -12.1201 1.00000
11 -11.8532 1.00000
12 -11.4888 1.00000
13 -11.0242 1.00000
14 -10.9415 1.00000
15 -10.8274 1.00000
16 -10.5137 1.00000
17 -10.3175 1.00000
18 -9.9820 1.00000
19 -9.2049 1.00000
20 -8.3080 1.00000
21 -7.5718 1.00000
22 -7.5332 1.00000
23 -7.4450 1.00000
24 -7.2514 1.00000
25 -6.8548 1.00000
26 -6.6524 1.00000
27 -6.4885 1.00000
28 -4.4112 1.00000
29 -1.4135 -0.00000
30 -0.5333 -0.00000
31 -0.2766 -0.00000
32 -0.1755 -0.00000
33 -0.0464 -0.00000
34 0.0323 -0.00000
35 0.1739 -0.00000
36 0.2024 -0.00000
37 0.2371 -0.00000
38 0.2853 -0.00000
39 0.3238 -0.00000
40 0.3625 -0.00000
41 0.3701 -0.00000
42 0.3947 -0.00000
43 0.4158 -0.00000
44 0.4692 -0.00000
45 0.5010 -0.00000
46 0.5217 -0.00000
47 0.5484 -0.00000
48 0.5764 -0.00000
49 0.6235 -0.00000
50 0.6431 -0.00000
51 0.6712 -0.00000
52 0.6853 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4408 1.00000
2 -24.8923 1.00000
3 -24.7435 1.00000
4 -19.5634 1.00000
5 -17.1586 1.00000
6 -16.7561 1.00000
7 -16.4918 1.00000
8 -14.2334 1.00000
9 -12.8818 1.00000
10 -12.0651 1.00000
11 -11.8157 1.00000
12 -11.4249 1.00000
13 -10.9639 1.00000
14 -10.8904 1.00000
15 -10.8020 1.00000
16 -10.4844 1.00000
17 -10.2968 1.00000
18 -9.9620 1.00000
19 -9.1344 1.00000
20 -8.0274 1.00000
21 -7.4750 1.00000
22 -7.3146 1.00000
23 -7.1734 1.00000
24 -6.8096 1.00000
25 -6.5540 1.00000
26 -6.4265 1.00000
27 -2.7633 -0.00000
28 -1.3443 -0.00000
29 -0.4657 -0.00000
30 -0.2102 -0.00000
31 -0.1291 -0.00000
32 0.0543 -0.00000
33 0.1108 -0.00000
34 0.2037 -0.00000
35 0.2833 -0.00000
36 0.2947 -0.00000
37 0.3672 -0.00000
38 0.4015 -0.00000
39 0.4490 -0.00000
40 0.4768 -0.00000
41 0.4878 -0.00000
42 0.5142 -0.00000
43 0.5195 -0.00000
44 0.5471 -0.00000
45 0.5651 -0.00000
46 0.6358 -0.00000
47 0.6488 -0.00000
48 0.6760 -0.00000
49 0.7078 -0.00000
50 0.7292 -0.00000
51 0.7479 -0.00000
52 0.7819 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.680 27.465 -0.000 -0.003 0.002 -0.000 -0.005 0.004
27.465 38.333 -0.000 -0.004 0.003 -0.001 -0.007 0.005
-0.000 -0.000 4.364 -0.000 -0.000 8.142 -0.000 -0.001
-0.003 -0.004 -0.000 4.368 0.002 -0.000 8.149 0.003
0.002 0.003 -0.000 0.002 4.364 -0.001 0.003 8.141
-0.000 -0.001 8.142 -0.000 -0.001 15.199 -0.000 -0.001
-0.005 -0.007 -0.000 8.149 0.003 -0.000 15.213 0.005
0.004 0.005 -0.001 0.003 8.141 -0.001 0.005 15.198
pseudopotential strength for first ion, spin component: 2
19.610 27.368 0.001 0.020 0.008 0.002 0.038 0.015
27.368 38.199 0.001 0.028 0.011 0.003 0.053 0.022
0.001 0.001 4.339 -0.001 -0.001 8.096 -0.002 -0.002
0.020 0.028 -0.001 4.328 -0.003 -0.002 8.076 -0.006
0.008 0.011 -0.001 -0.003 4.340 -0.002 -0.006 8.097
0.002 0.003 8.096 -0.002 -0.002 15.115 -0.003 -0.003
0.038 0.053 -0.002 8.076 -0.006 -0.003 15.078 -0.011
0.015 0.022 -0.002 -0.006 8.097 -0.003 -0.011 15.116
total augmentation occupancy for first ion, spin component: 1
10.152 -5.304 -0.134 2.941 0.829 0.062 -1.060 -0.296
-5.304 3.096 0.096 -1.973 -0.578 -0.042 0.625 0.181
-0.134 0.096 5.203 -0.390 -0.278 -1.680 0.145 0.123
2.941 -1.973 -0.390 3.050 -0.668 0.145 -0.796 0.268
0.829 -0.578 -0.278 -0.668 5.532 0.123 0.270 -1.810
0.062 -0.042 -1.680 0.145 0.123 0.566 -0.053 -0.049
-1.060 0.625 0.145 -0.796 0.270 -0.053 0.245 -0.098
-0.296 0.181 0.123 0.268 -1.810 -0.049 -0.098 0.617
total augmentation occupancy for first ion, spin component: 2
0.599 -0.407 0.010 0.041 0.008 -0.002 0.022 0.006
-0.407 0.379 -0.020 -0.311 -0.083 0.002 0.015 0.005
0.010 -0.020 0.109 0.017 0.005 -0.044 0.001 0.001
0.041 -0.311 0.017 0.632 0.143 0.002 -0.062 -0.006
0.008 -0.083 0.005 0.143 0.152 0.002 -0.004 -0.051
-0.002 0.002 -0.044 0.002 0.002 0.017 -0.001 -0.001
0.022 0.015 0.001 -0.062 -0.004 -0.001 0.009 -0.003
0.006 0.005 0.001 -0.006 -0.051 -0.001 -0.003 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1022.95490 2695.38632 598.57756 280.16183 -669.50208 -475.84095
Hartree 1614.61646 3131.17684 1482.21087 263.65367 -535.04670 -410.91215
E(xc) -214.78286 -214.12264 -215.27453 -0.10745 -0.23936 0.16905
Local -3199.44519 -6381.62800 -2662.34398 -541.95303 1192.66253 885.19942
n-local -88.47383 -89.32195 -94.58362 1.20870 -4.27075 -3.21878
augment 13.94006 14.14607 15.45295 -0.34598 1.30333 0.70806
Kinetic 846.94066 840.30422 871.72058 -2.52238 14.87945 3.83030
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3056472 -3.1149834 -3.2960333 0.0953620 -0.2135814 -0.0650524
in kB -0.4413527 -0.4158963 -0.4400692 0.0127322 -0.0285163 -0.0086855
external PRESSURE = -0.4324394 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.386E+02 0.511E+02 0.137E+03 -.399E+02 -.513E+02 -.138E+03 0.132E+01 0.168E+00 0.612E+00 0.206E-03 0.706E-03 -.134E-03
-.252E+02 -.634E+02 0.129E+03 0.251E+02 0.632E+02 -.130E+03 0.914E-01 0.200E+00 0.230E+00 0.631E-03 -.175E-03 0.608E-03
-.436E+02 -.203E+03 -.140E+02 0.435E+02 0.204E+03 0.145E+02 0.820E-01 -.560E+00 -.419E+00 0.172E-02 0.221E-03 -.124E-02
0.141E+03 0.144E+03 -.957E+02 -.146E+03 -.146E+03 0.991E+02 0.543E+01 0.242E+01 -.340E+01 0.879E-03 -.607E-04 -.340E-03
-.200E+03 -.214E+02 0.553E+02 0.204E+03 0.255E+02 -.577E+02 -.464E+01 -.408E+01 0.241E+01 0.797E-03 0.117E-02 0.337E-03
0.161E+03 -.151E+03 0.370E+02 -.164E+03 0.157E+03 -.393E+02 0.350E+01 -.551E+01 0.231E+01 0.130E-02 -.985E-03 0.266E-03
0.275E+02 -.527E+01 0.762E+02 -.308E+02 0.428E+01 -.806E+02 0.328E+01 0.995E+00 0.447E+01 0.110E-03 -.693E-05 0.164E-03
0.228E+02 -.699E+02 0.239E+02 -.258E+02 0.743E+02 -.261E+02 0.306E+01 -.433E+01 0.214E+01 0.340E-03 -.332E-04 -.126E-03
-.435E+02 -.430E+02 -.486E+02 0.468E+02 0.441E+02 0.531E+02 -.326E+01 -.116E+01 -.449E+01 0.277E-03 -.465E-04 -.280E-03
-.249E+00 0.742E+02 -.397E+02 0.165E+01 -.790E+02 0.421E+02 -.142E+01 0.489E+01 -.245E+01 0.160E-03 0.208E-04 -.555E-04
0.423E+02 -.123E+02 -.653E+02 -.442E+02 0.159E+02 0.692E+02 0.189E+01 -.356E+01 -.391E+01 0.177E-03 0.314E-04 -.157E-04
0.670E+02 0.360E+02 0.314E+02 -.710E+02 -.370E+02 -.350E+02 0.408E+01 0.981E+00 0.362E+01 0.173E-03 0.141E-04 -.604E-04
0.431E+01 -.175E-02 0.274E+00 -.431E+01 0.140E-02 -.275E+00 0.797E-03 0.425E-03 -.124E-03 -.301E-04 0.347E-05 -.311E-05
-.634E+02 0.293E+02 0.598E+02 0.663E+02 -.318E+02 -.639E+02 -.289E+01 0.252E+01 0.408E+01 0.153E-03 0.383E-04 0.694E-04
-.772E+02 -.203E+02 -.435E+02 0.810E+02 0.220E+02 0.474E+02 -.376E+01 -.168E+01 -.385E+01 0.467E-04 0.428E-04 -.982E-04
0.861E+02 -.102E+02 -.339E+01 -.916E+02 0.942E+01 0.403E+01 0.553E+01 0.801E+00 -.638E+00 0.125E-03 -.562E-04 -.332E-04
0.103E+02 -.740E+02 -.328E+02 -.878E+01 0.787E+02 0.356E+02 -.150E+01 -.469E+01 -.276E+01 0.154E-03 -.898E-04 -.148E-04
0.209E+02 -.288E+02 0.697E+02 -.199E+02 0.296E+02 -.751E+02 -.105E+01 -.753E+00 0.543E+01 0.250E-03 -.638E-04 -.576E-04
-.100E+03 0.216E+03 -.102E+02 0.131E+03 -.231E+03 0.952E+01 -.312E+02 0.155E+02 0.713E+00 0.446E-03 -.139E-02 -.108E-02
-.164E+03 0.140E+03 -.721E+02 0.174E+03 -.160E+03 0.931E+02 -.105E+02 0.206E+02 -.209E+02 -.672E-03 0.168E-02 0.171E-02
0.125E+03 -.205E+02 -.148E+03 -.127E+03 0.940E+01 0.178E+03 0.118E+01 0.111E+02 -.299E+02 0.929E-04 -.212E-03 -.556E-03
-----------------------------------------------------------------------------------------------
0.307E+02 -.339E+02 0.467E+02 0.284E-13 -.172E-12 0.000E+00 -.307E+02 0.339E+02 -.468E+02 0.734E-02 0.797E-03 -.944E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.84821 9.30445 10.08910 0.050492 0.018318 -0.000581
7.49689 11.82076 9.06344 0.002141 -0.017327 -0.023576
7.55636 13.05194 9.57870 -0.022678 0.004542 0.036483
4.59254 7.35577 11.52955 -0.020141 -0.014327 0.006958
8.27012 10.65227 9.59579 -0.013054 -0.042349 0.052782
4.09727 11.44882 10.31080 0.012136 -0.012904 0.010250
6.85636 11.61820 8.19584 -0.005805 0.013771 0.017253
6.97369 13.87916 9.16944 0.017035 0.008778 -0.032289
8.18765 13.27460 10.44366 0.011924 -0.006951 -0.009053
4.86849 6.40253 12.00576 -0.017990 0.045029 -0.019428
4.22303 8.05459 12.29900 0.009678 -0.038445 -0.044120
3.78333 7.16563 10.80239 0.034743 0.006206 0.025855
24.64039 9.99664 9.69498 -0.000771 0.000673 0.000797
8.83170 10.15846 8.78255 -0.015706 0.007781 -0.015476
9.00108 10.99064 10.34914 -0.020204 0.017347 -0.008972
3.01499 11.28969 10.43553 -0.001824 0.008746 0.008152
4.39037 12.36299 10.84865 0.012257 0.010300 0.003438
4.31257 11.58719 9.23883 -0.009717 0.001641 -0.016960
5.76416 7.86673 10.89078 -0.023580 -0.020644 0.020871
7.45940 9.65504 10.23727 -0.016341 0.035213 -0.004211
4.79793 10.33486 10.85979 0.017404 -0.025396 -0.008172
-----------------------------------------------------------------------------------
total drift: 0.008235 -0.012473 -0.030859
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1774941017 eV
energy without entropy= -112.1832920071 energy(sigma->0) = -112.17942674
d Force = 0.4510864E-03[ 0.381E-03, 0.521E-03] d Energy = 0.4112842E-03 0.398E-04
d Force =-0.1720462E+00[-0.169E+00,-0.175E+00] d Ewald =-0.1720464E+00 0.242E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000411 1 .order -0.000451 -0.000521 -0.000381
(g-gl).g = 0.205E-02 g.g = 0.216E-02 gl.gl = 0.299E-02
g(Force) = 0.216E-02 g(Stress)= 0.000E+00 ortho = 0.691E-04
gamma = 0.68443
trial = 0.23564
opt step = 0.87770 (harmonic = 0.87770) maximal distance =0.01175448
next E = -112.178053 (d E = -0.00097)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 203( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.4718868E-02 (-0.9497999E-01)
number of electron 53.9999939 magnetization 1.9999999
augmentation part 2.4554696 magnetization 0.0422911
free energy = -0.112172778150E+03 energy without entropy= -0.112178576055E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 203( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3552578E-02 (-0.1882129E-02)
number of electron 53.9999939 magnetization 1.9999999
augmentation part 2.4560113 magnetization 0.0423112
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0269
1.0269
free energy = -0.112176330728E+03 energy without entropy= -0.112182128633E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 203( 3) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1015133E-02 (-0.3805115E-04)
number of electron 53.9999939 magnetization 1.9999999
augmentation part 2.4559080 magnetization 0.0423218
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4846
0.9136 2.0556
free energy = -0.112177345861E+03 energy without entropy= -0.112183143766E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 203( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.6287398E-03 (-0.2661667E-04)
number of electron 53.9999939 magnetization 1.9999999
augmentation part 2.4558022 magnetization 0.0423219
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3088
2.2948 0.9433 0.6883
free energy = -0.112176717121E+03 energy without entropy= -0.112182515026E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 203( 5) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1166750E-02 (-0.5075746E-05)
number of electron 53.9999939 magnetization 1.9999999
augmentation part 2.4558444 magnetization 0.0423143
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2979
2.3752 1.0762 1.0762 0.6640
free energy = -0.112177883871E+03 energy without entropy= -0.112183681776E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 203( 6) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) : 0.3494942E-04 (-0.1300636E-05)
number of electron 53.9999939 magnetization 1.9999999
augmentation part 2.4558728 magnetization 0.0423067
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2557
2.4477 1.2379 1.2379 0.6775 0.6775
free energy = -0.112177848922E+03 energy without entropy= -0.112183646827E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 203( 7) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.9418228E-04 (-0.2276604E-06)
number of electron 53.9999939 magnetization 1.9999999
augmentation part 2.4558737 magnetization 0.0423064
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2313
2.4327 1.2918 1.2918 0.8637 0.8637 0.6438
free energy = -0.112177943104E+03 energy without entropy= -0.112183741009E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 203( 8) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.4427807E-06 (-0.1719428E-06)
number of electron 53.9999939 magnetization 1.9999999
augmentation part 2.4558737 magnetization 0.0423064
free energy = -0.112177943547E+03 energy without entropy= -0.112183741452E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9847 2 -59.0255 3 -58.8448 4 -59.4724 5 -59.9696
6 -59.6674 7 -42.2362 8 -42.2413 9 -42.1976 10 -41.7567
11 -41.6846 12 -41.7554 13 -16.5750 14 -41.9803 15 -42.0143
16 -41.9032 17 -41.8865 18 -41.9977 19 -80.3531 20 -80.5091
21 -80.5104
E-fermi : -4.2472 XC(G=0): -0.2696 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5633 1.00000
2 -25.0211 1.00000
3 -24.8567 1.00000
4 -19.5856 1.00000
5 -17.1977 1.00000
6 -16.7833 1.00000
7 -16.5204 1.00000
8 -14.2816 1.00000
9 -12.9674 1.00000
10 -12.1270 1.00000
11 -11.8572 1.00000
12 -11.4953 1.00000
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16 -10.5180 1.00000
17 -10.3223 1.00000
18 -9.9925 1.00000
19 -9.2001 1.00000
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21 -7.5712 1.00000
22 -7.5328 1.00000
23 -7.4468 1.00000
24 -7.2464 1.00000
25 -6.8541 1.00000
26 -6.6468 1.00000
27 -6.4904 1.00000
28 -4.4156 1.00000
29 -1.4160 -0.00000
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31 -0.2689 -0.00000
32 -0.1773 -0.00000
33 -0.0433 -0.00000
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49 0.6214 -0.00000
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51 0.6675 -0.00000
52 0.6829 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4471 1.00000
2 -24.8993 1.00000
3 -24.7531 1.00000
4 -19.5725 1.00000
5 -17.1614 1.00000
6 -16.7553 1.00000
7 -16.4926 1.00000
8 -14.2400 1.00000
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23 -7.1678 1.00000
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52 0.7836 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.681 27.465 -0.000 -0.003 0.002 -0.001 -0.005 0.004
27.465 38.334 -0.000 -0.004 0.003 -0.001 -0.007 0.005
-0.000 -0.000 4.364 -0.000 -0.000 8.141 -0.000 -0.001
-0.003 -0.004 -0.000 4.368 0.002 -0.000 8.149 0.003
0.002 0.003 -0.000 0.002 4.364 -0.001 0.003 8.141
-0.001 -0.001 8.141 -0.000 -0.001 15.199 -0.000 -0.001
-0.005 -0.007 -0.000 8.149 0.003 -0.000 15.213 0.005
0.004 0.005 -0.001 0.003 8.141 -0.001 0.005 15.198
pseudopotential strength for first ion, spin component: 2
19.611 27.368 0.001 0.020 0.008 0.002 0.038 0.016
27.368 38.200 0.001 0.028 0.012 0.003 0.053 0.022
0.001 0.001 4.339 -0.001 -0.001 8.096 -0.002 -0.002
0.020 0.028 -0.001 4.328 -0.003 -0.002 8.076 -0.006
0.008 0.012 -0.001 -0.003 4.340 -0.002 -0.006 8.097
0.002 0.003 8.096 -0.002 -0.002 15.114 -0.003 -0.003
0.038 0.053 -0.002 8.076 -0.006 -0.003 15.078 -0.011
0.016 0.022 -0.002 -0.006 8.097 -0.003 -0.011 15.116
total augmentation occupancy for first ion, spin component: 1
10.142 -5.298 -0.114 2.931 0.856 0.054 -1.055 -0.307
-5.298 3.092 0.084 -1.967 -0.594 -0.037 0.623 0.187
-0.114 0.084 5.185 -0.382 -0.258 -1.673 0.142 0.115
2.931 -1.967 -0.382 3.038 -0.654 0.142 -0.791 0.263
0.856 -0.594 -0.258 -0.654 5.549 0.115 0.264 -1.817
0.054 -0.037 -1.673 0.142 0.115 0.564 -0.052 -0.046
-1.055 0.623 0.142 -0.791 0.264 -0.052 0.243 -0.096
-0.307 0.187 0.115 0.263 -1.817 -0.046 -0.096 0.620
total augmentation occupancy for first ion, spin component: 2
0.599 -0.407 0.011 0.041 0.009 -0.002 0.022 0.006
-0.407 0.379 -0.020 -0.312 -0.083 0.002 0.015 0.005
0.011 -0.020 0.109 0.018 0.005 -0.044 0.001 0.001
0.041 -0.312 0.018 0.633 0.142 0.002 -0.062 -0.006
0.009 -0.083 0.005 0.142 0.152 0.002 -0.004 -0.051
-0.002 0.002 -0.044 0.002 0.002 0.017 -0.001 -0.001
0.022 0.015 0.001 -0.062 -0.004 -0.001 0.009 -0.003
0.006 0.005 0.001 -0.006 -0.051 -0.001 -0.003 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1023.86350 2697.95700 595.54045 283.42429 -671.02407 -473.58271
Hartree 1614.70862 3132.95889 1480.62271 265.53504 -535.83157 -409.28942
E(xc) -214.80022 -214.13541 -215.30027 -0.10322 -0.24382 0.16970
Local -3200.30880 -6385.86224 -2657.90702 -546.97110 1194.86012 881.34584
n-local -88.51584 -89.38977 -94.63467 1.24162 -4.24469 -3.20864
augment 13.94630 14.14486 15.45828 -0.35241 1.30150 0.70870
Kinetic 847.04173 840.25762 872.01423 -2.66393 14.93144 3.81139
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1205570 -3.1249112 -3.2621424 0.1102904 -0.2510985 -0.0451495
in kB -0.4166405 -0.4172218 -0.4355442 0.0147254 -0.0335254 -0.0060281
external PRESSURE = -0.4231355 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.387E+02 0.516E+02 0.137E+03 -.399E+02 -.517E+02 -.138E+03 0.119E+01 0.851E-01 0.682E+00 0.309E-02 0.423E-03 -.937E-03
-.249E+02 -.634E+02 0.129E+03 0.248E+02 0.632E+02 -.129E+03 0.753E-01 0.223E+00 0.208E+00 0.108E-02 -.525E-03 0.629E-03
-.439E+02 -.203E+03 -.132E+02 0.439E+02 0.204E+03 0.136E+02 0.109E+00 -.585E+00 -.388E+00 0.164E-02 -.105E-03 -.683E-03
0.141E+03 0.144E+03 -.959E+02 -.147E+03 -.147E+03 0.993E+02 0.542E+01 0.241E+01 -.343E+01 0.196E-02 0.336E-03 -.556E-03
-.200E+03 -.211E+02 0.549E+02 0.205E+03 0.251E+02 -.573E+02 -.464E+01 -.410E+01 0.239E+01 0.762E-03 -.733E-03 0.832E-03
0.161E+03 -.152E+03 0.369E+02 -.164E+03 0.157E+03 -.392E+02 0.348E+01 -.552E+01 0.230E+01 0.100E-02 0.104E-02 -.110E-02
0.278E+02 -.519E+01 0.760E+02 -.310E+02 0.419E+01 -.804E+02 0.330E+01 0.100E+01 0.444E+01 0.285E-03 -.467E-04 0.220E-03
0.228E+02 -.699E+02 0.240E+02 -.259E+02 0.743E+02 -.262E+02 0.306E+01 -.435E+01 0.215E+01 0.393E-03 -.119E-03 -.568E-04
-.437E+02 -.430E+02 -.483E+02 0.470E+02 0.442E+02 0.527E+02 -.328E+01 -.116E+01 -.447E+01 0.292E-03 -.156E-03 -.271E-03
-.272E+00 0.742E+02 -.399E+02 0.168E+01 -.791E+02 0.423E+02 -.142E+01 0.489E+01 -.246E+01 0.428E-03 -.100E-03 0.717E-05
0.424E+02 -.124E+02 -.653E+02 -.443E+02 0.160E+02 0.692E+02 0.190E+01 -.358E+01 -.392E+01 0.326E-03 0.164E-03 0.102E-03
0.669E+02 0.361E+02 0.314E+02 -.710E+02 -.371E+02 -.350E+02 0.408E+01 0.993E+00 0.362E+01 0.200E-03 0.213E-04 -.266E-03
0.431E+01 -.206E-02 0.274E+00 -.431E+01 0.169E-02 -.274E+00 0.774E-03 0.419E-03 -.133E-03 -.661E-04 0.627E-05 -.719E-05
-.634E+02 0.294E+02 0.596E+02 0.662E+02 -.319E+02 -.637E+02 -.287E+01 0.252E+01 0.405E+01 0.872E-04 -.958E-04 0.316E-03
-.773E+02 -.204E+02 -.436E+02 0.810E+02 0.221E+02 0.475E+02 -.378E+01 -.170E+01 -.385E+01 0.494E-04 -.183E-03 -.117E-03
0.861E+02 -.105E+02 -.371E+01 -.916E+02 0.971E+01 0.438E+01 0.553E+01 0.779E+00 -.664E+00 0.155E-03 0.194E-03 -.201E-03
0.100E+02 -.740E+02 -.327E+02 -.845E+01 0.787E+02 0.355E+02 -.153E+01 -.469E+01 -.274E+01 0.260E-03 0.120E-03 -.193E-03
0.211E+02 -.287E+02 0.697E+02 -.201E+02 0.295E+02 -.752E+02 -.102E+01 -.744E+00 0.544E+01 0.365E-03 0.117E-03 -.195E-03
-.100E+03 0.215E+03 -.924E+01 0.132E+03 -.231E+03 0.836E+01 -.312E+02 0.155E+02 0.856E+00 0.407E-02 0.770E-03 -.185E-02
-.164E+03 0.139E+03 -.732E+02 0.174E+03 -.159E+03 0.943E+02 -.104E+02 0.204E+02 -.211E+02 0.286E-02 0.428E-03 -.102E-03
0.126E+03 -.198E+02 -.148E+03 -.127E+03 0.857E+01 0.177E+03 0.127E+01 0.112E+02 -.299E+02 0.270E-02 0.344E-03 -.174E-02
-----------------------------------------------------------------------------------------------
0.308E+02 -.336E+02 0.467E+02 0.000E+00 0.178E-13 0.853E-13 -.308E+02 0.336E+02 -.467E+02 0.219E-01 0.190E-02 -.617E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.84851 9.30321 10.08846 -0.026978 -0.006656 0.035992
7.49653 11.82056 9.06617 -0.048601 0.047876 -0.063046
7.56013 13.05514 9.57370 0.017378 -0.042801 0.078063
4.59325 7.35329 11.52815 -0.067759 -0.041012 -0.017998
8.26815 10.65451 9.60059 0.010355 -0.106138 -0.003885
4.09721 11.44864 10.31075 0.003595 -0.002362 0.013148
6.85088 11.61586 8.20213 0.006407 0.009146 0.029050
6.97827 13.88177 9.16497 -0.001378 0.027769 -0.052163
8.19625 13.27875 10.43554 0.001869 -0.001259 -0.020513
4.86902 6.40183 12.00593 -0.010993 0.017295 -0.004015
4.22285 8.05230 12.29492 -0.008180 -0.010483 -0.010402
3.78435 7.16054 10.80103 0.031412 0.005293 0.030930
24.64019 9.99682 9.69507 -0.000781 0.000484 0.000811
8.83067 10.15758 8.78777 -0.038058 0.029794 0.014956
8.99892 10.99398 10.35177 0.000220 0.020500 0.025686
3.01504 11.29389 10.44057 -0.007874 0.009824 0.007841
4.39581 12.36268 10.84607 0.012567 0.008763 0.001233
4.30753 11.58505 9.23761 -0.005533 -0.000566 -0.019791
5.76239 7.86291 10.88910 0.045390 0.054176 -0.032366
7.45569 9.65882 10.24231 0.041977 0.040501 0.004990
4.79488 10.33286 10.85836 0.044965 -0.060143 -0.018523
-----------------------------------------------------------------------------------
total drift: 0.008750 -0.008870 -0.031430
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1779435468 eV
energy without entropy= -112.1837414521 energy(sigma->0) = -112.17987618
d Force = 0.5148159E-03[-0.889E-05, 0.104E-02] d Energy = 0.4494450E-03 0.654E-04
d Force =-0.4421915E+00[-0.423E+00,-0.462E+00] d Ewald =-0.4421956E+00 0.415E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 204( 1) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.1080673E-02 (-0.1211081E-01)
number of electron 53.9999942 magnetization 1.9999999
augmentation part 2.4561563 magnetization 0.0422734
free energy = -0.112176862430E+03 energy without entropy= -0.112182660336E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 204( 2) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.9747240E-03 (-0.2414630E-03)
number of electron 53.9999942 magnetization 1.9999999
augmentation part 2.4563428 magnetization 0.0422668
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0269
1.0269
free energy = -0.112177837154E+03 energy without entropy= -0.112183635060E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 204( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3730145E-03 (-0.5020374E-05)
number of electron 53.9999942 magnetization 1.9999999
augmentation part 2.4563200 magnetization 0.0422675
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4754
0.8892 2.0616
free energy = -0.112178210169E+03 energy without entropy= -0.112184008074E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 204( 4) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.2245305E-03 (-0.3268698E-05)
number of electron 53.9999942 magnetization 1.9999999
augmentation part 2.4562541 magnetization 0.0422675
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3054
2.3051 0.9205 0.6906
free energy = -0.112177985638E+03 energy without entropy= -0.112183783544E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 204( 5) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.3939713E-03 (-0.5735894E-06)
number of electron 53.9999942 magnetization 1.9999999
augmentation part 2.4562700 magnetization 0.0422652
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2997
2.3806 1.0814 1.0814 0.6556
free energy = -0.112178379610E+03 energy without entropy= -0.112184177515E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 204( 6) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.3406897E-05 (-0.1816690E-06)
number of electron 53.9999942 magnetization 1.9999999
augmentation part 2.4562700 magnetization 0.0422652
free energy = -0.112178376203E+03 energy without entropy= -0.112184174108E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9846 2 -59.0237 3 -58.8435 4 -59.4701 5 -59.9694
6 -59.6686 7 -42.2403 8 -42.2365 9 -42.2007 10 -41.7613
11 -41.6883 12 -41.7619 13 -16.5817 14 -41.9813 15 -42.0146
16 -41.9034 17 -41.8860 18 -41.9965 19 -80.3529 20 -80.5128
21 -80.5100
E-fermi : -4.2469 XC(G=0): -0.2680 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5658 1.00000
2 -25.0248 1.00000
3 -24.8569 1.00000
4 -19.5840 1.00000
5 -17.1993 1.00000
6 -16.7834 1.00000
7 -16.5228 1.00000
8 -14.2834 1.00000
9 -12.9692 1.00000
10 -12.1279 1.00000
11 -11.8576 1.00000
12 -11.4977 1.00000
13 -11.0315 1.00000
14 -10.9431 1.00000
15 -10.8258 1.00000
16 -10.5204 1.00000
17 -10.3240 1.00000
18 -9.9941 1.00000
19 -9.2018 1.00000
20 -8.3120 1.00000
21 -7.5702 1.00000
22 -7.5327 1.00000
23 -7.4475 1.00000
24 -7.2469 1.00000
25 -6.8544 1.00000
26 -6.6468 1.00000
27 -6.4911 1.00000
28 -4.4153 1.00000
29 -1.4129 -0.00000
30 -0.5319 -0.00000
31 -0.2713 -0.00000
32 -0.1786 -0.00000
33 -0.0442 -0.00000
34 0.0300 -0.00000
35 0.1741 -0.00000
36 0.2067 -0.00000
37 0.2370 -0.00000
38 0.2861 -0.00000
39 0.3200 -0.00000
40 0.3624 -0.00000
41 0.3697 -0.00000
42 0.3918 -0.00000
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44 0.4682 -0.00000
45 0.4983 -0.00000
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48 0.5763 -0.00000
49 0.6227 -0.00000
50 0.6432 -0.00000
51 0.6686 -0.00000
52 0.6864 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4495 1.00000
2 -24.9032 1.00000
3 -24.7533 1.00000
4 -19.5709 1.00000
5 -17.1629 1.00000
6 -16.7554 1.00000
7 -16.4950 1.00000
8 -14.2418 1.00000
9 -12.8896 1.00000
10 -12.0726 1.00000
11 -11.8195 1.00000
12 -11.4336 1.00000
13 -10.9733 1.00000
14 -10.8899 1.00000
15 -10.8005 1.00000
16 -10.4909 1.00000
17 -10.3032 1.00000
18 -9.9740 1.00000
19 -9.1316 1.00000
20 -8.0322 1.00000
21 -7.4705 1.00000
22 -7.3201 1.00000
23 -7.1682 1.00000
24 -6.8094 1.00000
25 -6.5475 1.00000
26 -6.4300 1.00000
27 -2.7662 -0.00000
28 -1.3455 -0.00000
29 -0.4646 -0.00000
30 -0.2014 -0.00000
31 -0.1336 -0.00000
32 0.0559 -0.00000
33 0.1143 -0.00000
34 0.2042 -0.00000
35 0.2838 -0.00000
36 0.2999 -0.00000
37 0.3697 -0.00000
38 0.4061 -0.00000
39 0.4541 -0.00000
40 0.4778 -0.00000
41 0.4884 -0.00000
42 0.5147 -0.00000
43 0.5191 -0.00000
44 0.5482 -0.00000
45 0.5681 -0.00000
46 0.6379 -0.00000
47 0.6510 -0.00000
48 0.6804 -0.00000
49 0.7064 -0.00000
50 0.7312 -0.00000
51 0.7483 -0.00000
52 0.7840 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.681 27.465 -0.000 -0.003 0.002 -0.001 -0.005 0.004
27.465 38.334 -0.000 -0.004 0.003 -0.001 -0.007 0.006
-0.000 -0.000 4.364 -0.000 -0.000 8.141 -0.000 -0.001
-0.003 -0.004 -0.000 4.368 0.002 -0.000 8.149 0.003
0.002 0.003 -0.000 0.002 4.364 -0.001 0.003 8.141
-0.001 -0.001 8.141 -0.000 -0.001 15.199 -0.000 -0.001
-0.005 -0.007 -0.000 8.149 0.003 -0.000 15.213 0.005
0.004 0.006 -0.001 0.003 8.141 -0.001 0.005 15.198
pseudopotential strength for first ion, spin component: 2
19.611 27.368 0.001 0.020 0.008 0.002 0.038 0.016
27.368 38.200 0.001 0.028 0.012 0.002 0.053 0.022
0.001 0.001 4.339 -0.001 -0.001 8.096 -0.002 -0.002
0.020 0.028 -0.001 4.328 -0.003 -0.002 8.076 -0.006
0.008 0.012 -0.001 -0.003 4.340 -0.002 -0.006 8.097
0.002 0.002 8.096 -0.002 -0.002 15.114 -0.003 -0.003
0.038 0.053 -0.002 8.076 -0.006 -0.003 15.078 -0.011
0.016 0.022 -0.002 -0.006 8.097 -0.003 -0.011 15.116
total augmentation occupancy for first ion, spin component: 1
10.149 -5.302 -0.109 2.933 0.854 0.052 -1.056 -0.306
-5.302 3.094 0.081 -1.968 -0.593 -0.036 0.623 0.186
-0.109 0.081 5.189 -0.380 -0.256 -1.674 0.141 0.114
2.933 -1.968 -0.380 3.037 -0.652 0.141 -0.790 0.262
0.854 -0.593 -0.256 -0.652 5.553 0.114 0.263 -1.819
0.052 -0.036 -1.674 0.141 0.114 0.564 -0.052 -0.045
-1.056 0.623 0.141 -0.790 0.263 -0.052 0.243 -0.096
-0.306 0.186 0.114 0.262 -1.819 -0.045 -0.096 0.621
total augmentation occupancy for first ion, spin component: 2
0.599 -0.407 0.011 0.041 0.009 -0.002 0.022 0.006
-0.407 0.379 -0.020 -0.312 -0.083 0.002 0.015 0.005
0.011 -0.020 0.109 0.018 0.005 -0.044 0.001 0.001
0.041 -0.312 0.018 0.633 0.142 0.002 -0.062 -0.006
0.009 -0.083 0.005 0.142 0.151 0.002 -0.004 -0.051
-0.002 0.002 -0.044 0.002 0.002 0.017 -0.001 -0.001
0.022 0.015 0.001 -0.062 -0.004 -0.001 0.009 -0.003
0.006 0.005 0.001 -0.006 -0.051 -0.001 -0.003 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1024.15523 2698.85626 594.56509 284.81357 -671.34381 -472.77750
Hartree 1614.84579 3133.58824 1480.04260 266.28680 -536.06816 -408.68749
E(xc) -214.80790 -214.14287 -215.31108 -0.10045 -0.24476 0.17038
Local -3200.70435 -6387.36881 -2656.38151 -549.02408 1195.42835 879.95456
n-local -88.53568 -89.39945 -94.64802 1.24156 -4.23743 -3.21455
augment 13.94955 14.14535 15.46142 -0.35501 1.30043 0.70937
Kinetic 847.07966 840.26374 872.11444 -2.73661 14.93378 3.80085
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0735438 -3.1133951 -3.2129031 0.1257962 -0.2315972 -0.0443828
in kB -0.4103635 -0.4156843 -0.4289700 0.0167957 -0.0309217 -0.0059258
external PRESSURE = -0.4183393 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.386E+02 0.518E+02 0.137E+03 -.398E+02 -.519E+02 -.138E+03 0.119E+01 0.708E-01 0.680E+00 -.214E-03 0.781E-04 -.425E-04
-.248E+02 -.633E+02 0.129E+03 0.247E+02 0.631E+02 -.129E+03 0.765E-01 0.223E+00 0.217E+00 0.138E-03 -.184E-03 0.478E-03
-.440E+02 -.203E+03 -.130E+02 0.439E+02 0.204E+03 0.134E+02 0.106E+00 -.580E+00 -.399E+00 0.188E-02 0.697E-04 -.106E-02
0.141E+03 0.144E+03 -.959E+02 -.147E+03 -.147E+03 0.993E+02 0.542E+01 0.242E+01 -.343E+01 0.241E-03 -.391E-03 -.307E-03
-.200E+03 -.212E+02 0.548E+02 0.205E+03 0.252E+02 -.573E+02 -.465E+01 -.409E+01 0.239E+01 0.727E-03 0.296E-03 0.441E-03
0.161E+03 -.152E+03 0.368E+02 -.164E+03 0.157E+03 -.391E+02 0.348E+01 -.552E+01 0.229E+01 0.393E-03 -.576E-03 0.670E-04
0.279E+02 -.514E+01 0.759E+02 -.312E+02 0.414E+01 -.804E+02 0.331E+01 0.101E+01 0.444E+01 -.944E-05 -.534E-04 0.139E-03
0.228E+02 -.699E+02 0.240E+02 -.258E+02 0.742E+02 -.262E+02 0.306E+01 -.434E+01 0.215E+01 0.280E-03 0.275E-04 -.143E-03
-.438E+02 -.430E+02 -.482E+02 0.472E+02 0.442E+02 0.526E+02 -.330E+01 -.117E+01 -.447E+01 0.313E-03 -.232E-04 -.213E-03
-.304E+00 0.742E+02 -.399E+02 0.172E+01 -.791E+02 0.424E+02 -.142E+01 0.490E+01 -.247E+01 0.519E-04 0.725E-04 -.843E-04
0.425E+02 -.124E+02 -.653E+02 -.444E+02 0.160E+02 0.692E+02 0.190E+01 -.359E+01 -.392E+01 0.104E-03 -.641E-04 -.491E-04
0.670E+02 0.362E+02 0.314E+02 -.710E+02 -.372E+02 -.350E+02 0.408E+01 0.998E+00 0.362E+01 0.184E-03 0.110E-04 0.476E-04
0.431E+01 -.218E-02 0.274E+00 -.431E+01 0.183E-02 -.274E+00 0.762E-03 0.420E-03 -.131E-03 -.204E-04 0.446E-06 0.134E-06
-.634E+02 0.295E+02 0.596E+02 0.663E+02 -.320E+02 -.637E+02 -.288E+01 0.252E+01 0.405E+01 0.146E-03 -.102E-03 0.912E-04
-.773E+02 -.205E+02 -.436E+02 0.810E+02 0.222E+02 0.475E+02 -.378E+01 -.170E+01 -.385E+01 0.104E-03 -.692E-04 0.124E-04
0.861E+02 -.106E+02 -.383E+01 -.916E+02 0.982E+01 0.451E+01 0.553E+01 0.770E+00 -.673E+00 0.309E-04 -.539E-04 -.306E-04
0.989E+01 -.740E+02 -.327E+02 -.833E+01 0.787E+02 0.354E+02 -.154E+01 -.468E+01 -.274E+01 -.179E-04 -.857E-04 0.678E-05
0.212E+02 -.287E+02 0.698E+02 -.202E+02 0.294E+02 -.752E+02 -.101E+01 -.740E+00 0.544E+01 0.935E-04 -.819E-04 -.532E-04
-.100E+03 0.215E+03 -.903E+01 0.132E+03 -.231E+03 0.812E+01 -.312E+02 0.155E+02 0.873E+00 0.421E-03 -.953E-03 -.151E-02
-.163E+03 0.139E+03 -.737E+02 0.174E+03 -.159E+03 0.949E+02 -.104E+02 0.204E+02 -.211E+02 -.678E-03 0.175E-02 0.232E-02
0.126E+03 -.197E+02 -.147E+03 -.128E+03 0.844E+01 0.177E+03 0.131E+01 0.112E+02 -.298E+02 -.225E-03 -.179E-02 -.116E-02
-----------------------------------------------------------------------------------------------
0.307E+02 -.336E+02 0.467E+02 -.128E-12 0.155E-12 -.284E-13 -.307E+02 0.336E+02 -.468E+02 0.395E-02 -.212E-02 -.105E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.84842 9.30271 10.08850 -0.029761 -0.009604 0.032171
7.49603 11.82085 9.06668 -0.033124 0.038901 -0.044150
7.56164 13.05599 9.57247 0.003247 -0.031586 0.058861
4.59300 7.35207 11.52750 -0.048819 -0.029966 -0.020628
8.26750 10.65452 9.60231 0.003538 -0.076797 -0.014008
4.09722 11.44855 10.31084 0.005030 -0.003465 0.009678
6.84892 11.61507 8.20465 -0.002364 0.007525 0.015632
6.97993 13.88293 9.16295 0.006176 0.016675 -0.045391
8.19940 13.28026 10.43242 0.008049 0.001296 -0.010139
4.86912 6.40171 12.00596 -0.006327 0.001574 0.002551
4.22272 8.05138 12.29336 -0.015008 -0.001520 0.000067
3.78496 7.15871 10.80077 0.014182 0.000867 0.015928
24.64012 9.99689 9.69511 -0.000752 0.000492 0.000791
8.83000 10.15749 8.78979 -0.034016 0.025440 0.011209
8.99814 10.99536 10.35292 0.002677 0.017370 0.028613
3.01500 11.29549 10.44247 -0.006266 0.008763 0.008647
4.39790 12.36263 10.84514 0.013321 0.004706 0.000406
4.30565 11.58427 9.23701 -0.004980 -0.002592 -0.013024
5.76208 7.86193 10.88824 0.047982 0.055172 -0.033376
7.45466 9.66050 10.24419 0.041819 0.026032 0.013961
4.79411 10.33167 10.85770 0.035396 -0.049284 -0.017800
-----------------------------------------------------------------------------------
total drift: 0.007773 -0.008930 -0.030899
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1783762028 eV
energy without entropy= -112.1841741082 energy(sigma->0) = -112.18030884
d Force = 0.4349796E-03[ 0.384E-03, 0.486E-03] d Energy = 0.4326561E-03 0.232E-05
d Force =-0.2156339E+00[-0.213E+00,-0.218E+00] d Ewald =-0.2156343E+00 0.410E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000433 1 .order -0.000435 -0.000486 -0.000384
(g-gl).g = 0.323E-02 g.g = 0.312E-02 gl.gl = 0.216E-02
g(Force) = 0.312E-02 g(Stress)= 0.000E+00 ortho =-0.139E-04
gamma = 1.49322
trial = 0.15697
opt step = 0.62787 (harmonic = 0.74303) maximal distance =0.01261265
next E = -112.179095 (d E = -0.00115)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 205( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.5536687E-02 (-0.1089975E+00)
number of electron 53.9999950 magnetization 1.9999999
augmentation part 2.4570812 magnetization 0.0421550
free energy = -0.112172842923E+03 energy without entropy= -0.112178640828E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 205( 2) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4159598E-02 (-0.2172603E-02)
number of electron 53.9999950 magnetization 1.9999999
augmentation part 2.4577476 magnetization 0.0421338
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0273
1.0273
free energy = -0.112177002520E+03 energy without entropy= -0.112182800426E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 205( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1213115E-02 (-0.4542881E-04)
number of electron 53.9999950 magnetization 1.9999999
augmentation part 2.4576090 magnetization 0.0421425
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4752
0.8895 2.0608
free energy = -0.112178215636E+03 energy without entropy= -0.112184013541E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 205( 4) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.6269061E-03 (-0.2908273E-04)
number of electron 53.9999950 magnetization 1.9999999
augmentation part 2.4573716 magnetization 0.0421433
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3052
2.3016 0.9195 0.6945
free energy = -0.112177588729E+03 energy without entropy= -0.112183386635E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 205( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1273104E-02 (-0.5217733E-05)
number of electron 53.9999950 magnetization 1.9999999
augmentation part 2.4574447 magnetization 0.0421331
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2995
2.3868 1.0763 1.0763 0.6585
free energy = -0.112178861833E+03 energy without entropy= -0.112184659739E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 205( 6) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.2329787E-05 (-0.1126460E-05)
number of electron 53.9999950 magnetization 1.9999999
augmentation part 2.4574447 magnetization 0.0421331
free energy = -0.112178864163E+03 energy without entropy= -0.112184662068E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9843 2 -59.0168 3 -58.8382 4 -59.4650 5 -59.9668
6 -59.6724 7 -42.2509 8 -42.2202 9 -42.2079 10 -41.7769
11 -41.7015 12 -41.7829 13 -15.9205 14 -41.9821 15 -42.0130
16 -41.9043 17 -41.8848 18 -41.9929 19 -80.3525 20 -80.5203
21 -80.5112
E-fermi : -4.2458 XC(G=0): -0.2656 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5732 1.00000
2 -25.0351 1.00000
3 -24.8575 1.00000
4 -19.5772 1.00000
5 -17.2036 1.00000
6 -16.7833 1.00000
7 -16.5303 1.00000
8 -14.2872 1.00000
9 -12.9744 1.00000
10 -12.1297 1.00000
11 -11.8577 1.00000
12 -11.5040 1.00000
13 -11.0361 1.00000
14 -10.9430 1.00000
15 -10.8243 1.00000
16 -10.5284 1.00000
17 -10.3298 1.00000
18 -9.9967 1.00000
19 -9.2051 1.00000
20 -8.3100 1.00000
21 -7.5668 1.00000
22 -7.5328 1.00000
23 -7.4494 1.00000
24 -7.2484 1.00000
25 -6.8542 1.00000
26 -6.6464 1.00000
27 -6.4923 1.00000
28 -4.4142 1.00000
29 -1.4023 -0.00000
30 -0.5333 -0.00000
31 -0.2750 -0.00000
32 -0.1783 -0.00000
33 -0.0384 -0.00000
34 0.0323 -0.00000
35 0.1765 -0.00000
36 0.2064 -0.00000
37 0.2384 -0.00000
38 0.2850 -0.00000
39 0.3216 -0.00000
40 0.3605 -0.00000
41 0.3729 -0.00000
42 0.3929 -0.00000
43 0.4182 -0.00000
44 0.4687 -0.00000
45 0.5010 -0.00000
46 0.5263 -0.00000
47 0.5515 -0.00000
48 0.5738 -0.00000
49 0.6338 -0.00000
50 0.6469 -0.00000
51 0.6745 -0.00000
52 0.6930 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4568 1.00000
2 -24.9143 1.00000
3 -24.7539 1.00000
4 -19.5641 1.00000
5 -17.1671 1.00000
6 -16.7553 1.00000
7 -16.5024 1.00000
8 -14.2456 1.00000
9 -12.8952 1.00000
10 -12.0738 1.00000
11 -11.8199 1.00000
12 -11.4398 1.00000
13 -10.9766 1.00000
14 -10.8911 1.00000
15 -10.7991 1.00000
16 -10.4990 1.00000
17 -10.3091 1.00000
18 -9.9766 1.00000
19 -9.1356 1.00000
20 -8.0286 1.00000
21 -7.4689 1.00000
22 -7.3225 1.00000
23 -7.1696 1.00000
24 -6.8079 1.00000
25 -6.5478 1.00000
26 -6.4319 1.00000
27 -2.7632 -0.00000
28 -1.3363 -0.00000
29 -0.4617 -0.00000
30 -0.2051 -0.00000
31 -0.1345 -0.00000
32 0.0602 -0.00000
33 0.1160 -0.00000
34 0.2047 -0.00000
35 0.2918 -0.00000
36 0.3014 -0.00000
37 0.3687 -0.00000
38 0.4009 -0.00000
39 0.4583 -0.00000
40 0.4778 -0.00000
41 0.4874 -0.00000
42 0.5175 -0.00000
43 0.5197 -0.00000
44 0.5495 -0.00000
45 0.5694 -0.00000
46 0.6364 -0.00000
47 0.6525 -0.00000
48 0.6917 -0.00000
49 0.7127 -0.00000
50 0.7345 -0.00000
51 0.7473 -0.00000
52 0.7861 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.681 27.466 -0.000 -0.003 0.002 -0.001 -0.005 0.004
27.466 38.335 -0.001 -0.004 0.003 -0.001 -0.007 0.006
-0.000 -0.001 4.364 -0.000 -0.000 8.142 -0.000 -0.001
-0.003 -0.004 -0.000 4.368 0.001 -0.000 8.149 0.003
0.002 0.003 -0.000 0.001 4.364 -0.001 0.003 8.141
-0.001 -0.001 8.142 -0.000 -0.001 15.199 -0.000 -0.001
-0.005 -0.007 -0.000 8.149 0.003 -0.000 15.213 0.005
0.004 0.006 -0.001 0.003 8.141 -0.001 0.005 15.198
pseudopotential strength for first ion, spin component: 2
19.611 27.369 0.001 0.021 0.008 0.002 0.038 0.016
27.369 38.200 0.001 0.029 0.012 0.002 0.053 0.022
0.001 0.001 4.339 -0.001 -0.001 8.096 -0.001 -0.002
0.021 0.029 -0.001 4.328 -0.003 -0.001 8.076 -0.006
0.008 0.012 -0.001 -0.003 4.340 -0.002 -0.006 8.097
0.002 0.002 8.096 -0.001 -0.002 15.115 -0.003 -0.003
0.038 0.053 -0.001 8.076 -0.006 -0.003 15.078 -0.010
0.016 0.022 -0.002 -0.006 8.097 -0.003 -0.010 15.117
total augmentation occupancy for first ion, spin component: 1
10.168 -5.314 -0.094 2.940 0.848 0.046 -1.059 -0.304
-5.314 3.101 0.072 -1.973 -0.589 -0.033 0.625 0.185
-0.094 0.072 5.201 -0.374 -0.248 -1.679 0.139 0.111
2.940 -1.973 -0.374 3.035 -0.645 0.139 -0.789 0.259
0.848 -0.589 -0.248 -0.645 5.566 0.111 0.261 -1.824
0.046 -0.033 -1.679 0.139 0.111 0.566 -0.051 -0.044
-1.059 0.625 0.139 -0.789 0.261 -0.051 0.243 -0.095
-0.304 0.185 0.111 0.259 -1.824 -0.044 -0.095 0.623
total augmentation occupancy for first ion, spin component: 2
0.600 -0.408 0.011 0.042 0.009 -0.002 0.022 0.006
-0.408 0.379 -0.021 -0.312 -0.082 0.002 0.015 0.005
0.011 -0.021 0.109 0.019 0.005 -0.044 0.001 0.001
0.042 -0.312 0.019 0.635 0.140 0.002 -0.062 -0.006
0.009 -0.082 0.005 0.140 0.151 0.001 -0.004 -0.051
-0.002 0.002 -0.044 0.002 0.001 0.017 -0.001 -0.001
0.022 0.015 0.001 -0.062 -0.004 -0.001 0.009 -0.003
0.006 0.005 0.001 -0.006 -0.051 -0.001 -0.003 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1025.02317 2701.51904 591.64810 288.98095 -672.29648 -470.37913
Hartree 1615.24087 3135.44963 1478.30747 268.54009 -536.76941 -406.88715
E(xc) -214.83029 -214.16473 -215.34292 -0.09207 -0.24762 0.17230
Local -3201.86471 -6391.82655 -2651.82146 -555.18012 1197.11607 875.80288
n-local -88.60367 -89.43956 -94.70680 1.24205 -4.22098 -3.22316
augment 13.95913 14.14688 15.47071 -0.36266 1.29722 0.71119
Kinetic 847.18724 840.27766 872.41176 -2.95487 14.93950 3.76871
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9441146 -3.0934748 -3.0889962 0.1733624 -0.1816970 -0.0343580
in kB -0.3930828 -0.4130246 -0.4124266 0.0231464 -0.0242592 -0.0045873
external PRESSURE = -0.4061780 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.383E+02 0.522E+02 0.138E+03 -.395E+02 -.523E+02 -.138E+03 0.120E+01 0.278E-01 0.674E+00 -.193E-02 -.134E-03 0.254E-03
-.246E+02 -.631E+02 0.129E+03 0.246E+02 0.629E+02 -.129E+03 0.783E-01 0.225E+00 0.242E+00 -.631E-03 -.742E-03 0.159E-02
-.443E+02 -.203E+03 -.124E+02 0.442E+02 0.204E+03 0.128E+02 0.932E-01 -.565E+00 -.433E+00 0.500E-02 0.275E-03 -.310E-02
0.141E+03 0.144E+03 -.957E+02 -.146E+03 -.147E+03 0.991E+02 0.544E+01 0.243E+01 -.343E+01 -.945E-03 -.181E-02 -.339E-03
-.200E+03 -.213E+02 0.548E+02 0.205E+03 0.254E+02 -.572E+02 -.468E+01 -.407E+01 0.240E+01 0.718E-03 0.713E-03 0.172E-02
0.160E+03 -.152E+03 0.366E+02 -.164E+03 0.157E+03 -.388E+02 0.346E+01 -.554E+01 0.227E+01 -.247E-03 -.163E-02 0.564E-03
0.282E+02 -.500E+01 0.758E+02 -.316E+02 0.397E+01 -.803E+02 0.335E+01 0.103E+01 0.443E+01 -.307E-03 -.215E-03 0.388E-03
0.226E+02 -.698E+02 0.242E+02 -.257E+02 0.741E+02 -.263E+02 0.304E+01 -.433E+01 0.215E+01 0.635E-03 0.146E-03 -.423E-03
-.442E+02 -.431E+02 -.478E+02 0.476E+02 0.443E+02 0.523E+02 -.334E+01 -.118E+01 -.445E+01 0.783E-03 0.422E-05 -.543E-03
-.400E+00 0.742E+02 -.401E+02 0.184E+01 -.791E+02 0.427E+02 -.144E+01 0.491E+01 -.250E+01 -.182E-03 0.952E-04 -.154E-03
0.426E+02 -.125E+02 -.652E+02 -.445E+02 0.162E+02 0.692E+02 0.191E+01 -.361E+01 -.392E+01 -.292E-04 -.286E-03 -.278E-04
0.670E+02 0.363E+02 0.315E+02 -.711E+02 -.374E+02 -.352E+02 0.411E+01 0.102E+01 0.365E+01 0.222E-03 -.828E-04 0.250E-03
0.431E+01 -.260E-02 0.274E+00 -.431E+01 0.224E-02 -.274E+00 0.769E-03 0.407E-03 -.132E-03 0.639E-05 -.492E-05 0.733E-05
-.635E+02 0.296E+02 0.596E+02 0.664E+02 -.321E+02 -.636E+02 -.288E+01 0.252E+01 0.406E+01 0.230E-03 -.332E-03 0.211E-03
-.772E+02 -.206E+02 -.436E+02 0.810E+02 0.224E+02 0.475E+02 -.378E+01 -.173E+01 -.384E+01 0.662E-04 -.200E-03 0.125E-03
0.860E+02 -.109E+02 -.419E+01 -.915E+02 0.101E+02 0.490E+01 0.553E+01 0.743E+00 -.700E+00 -.132E-03 -.230E-03 0.221E-04
0.956E+01 -.740E+02 -.325E+02 -.797E+01 0.787E+02 0.352E+02 -.157E+01 -.468E+01 -.272E+01 -.372E-03 -.307E-03 0.136E-03
0.215E+02 -.285E+02 0.698E+02 -.205E+02 0.292E+02 -.752E+02 -.981E+00 -.728E+00 0.543E+01 -.494E-04 -.288E-03 -.389E-04
-.101E+03 0.216E+03 -.837E+01 0.132E+03 -.231E+03 0.741E+01 -.311E+02 0.155E+02 0.924E+00 -.108E-02 -.342E-02 -.400E-02
-.163E+03 0.138E+03 -.753E+02 0.173E+03 -.158E+03 0.966E+02 -.102E+02 0.202E+02 -.214E+02 -.448E-02 0.593E-02 0.742E-02
0.127E+03 -.194E+02 -.147E+03 -.129E+03 0.805E+01 0.176E+03 0.144E+01 0.113E+02 -.298E+02 -.279E-02 -.636E-02 -.290E-02
-----------------------------------------------------------------------------------------------
0.303E+02 -.335E+02 0.468E+02 -.284E-13 -.338E-13 0.284E-13 -.303E+02 0.335E+02 -.469E+02 -.551E-02 -.888E-02 0.116E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.84814 9.30120 10.08862 -0.036034 -0.017720 0.020218
7.49453 11.82173 9.06824 0.012397 0.014593 0.012477
7.56617 13.05852 9.56877 -0.041764 -0.001303 0.003353
4.59224 7.34843 11.52555 0.007970 0.006214 -0.027746
8.26558 10.65455 9.60749 -0.010344 0.007545 -0.050602
4.09723 11.44829 10.31109 0.009037 -0.006047 -0.001976
6.84306 11.61270 8.21219 -0.028234 0.003183 -0.023754
6.98491 13.88641 9.15688 0.028409 -0.016070 -0.025235
8.20886 13.28478 10.42305 0.026314 0.008779 0.020464
4.86945 6.40133 12.00604 0.007526 -0.045144 0.022427
4.22233 8.04864 12.28866 -0.035752 0.025284 0.031449
3.78679 7.15325 10.79999 -0.037357 -0.012272 -0.028901
24.63988 9.99709 9.69522 -0.000588 0.000555 0.000835
8.82801 10.15721 8.79586 -0.021989 0.012555 0.000253
8.99578 10.99948 10.35638 0.010070 0.007986 0.037497
3.01487 11.30031 10.44818 -0.000599 0.005568 0.011127
4.40415 12.36248 10.84235 0.015383 -0.008151 -0.002390
4.30000 11.58192 9.23523 -0.003061 -0.008405 0.007811
5.76117 7.85897 10.88566 0.055050 0.057665 -0.035504
7.45155 9.66556 10.24983 0.039075 -0.016757 0.043382
4.79179 10.32812 10.85571 0.004491 -0.018059 -0.015185
-----------------------------------------------------------------------------------
total drift: 0.004867 -0.010870 -0.031994
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1788641631 eV
energy without entropy= -112.1846620684 energy(sigma->0) = -112.18079680
d Force = 0.6646443E-03[ 0.178E-03, 0.115E-02] d Energy = 0.4879603E-03 0.177E-03
d Force =-0.6137694E+00[-0.589E+00,-0.639E+00] d Ewald =-0.6137798E+00 0.104E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 206( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.6253421E-03 (-0.3672087E-02)
number of electron 53.9999951 magnetization 1.9999999
augmentation part 2.4576781 magnetization 0.0421062
free energy = -0.112178236491E+03 energy without entropy= -0.112184034397E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 206( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4903834E-03 (-0.7412695E-04)
number of electron 53.9999951 magnetization 1.9999999
augmentation part 2.4577554 magnetization 0.0421002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0354
1.0354
free energy = -0.112178726875E+03 energy without entropy= -0.112184524780E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 206( 3) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1899389E-03 (-0.1552834E-05)
number of electron 53.9999951 magnetization 1.9999999
augmentation part 2.4577509 magnetization 0.0421011
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4830
0.8790 2.0870
free energy = -0.112178916814E+03 energy without entropy= -0.112184714719E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 206( 4) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) : 0.1073987E-03 (-0.1113048E-05)
number of electron 53.9999951 magnetization 1.9999999
augmentation part 2.4577271 magnetization 0.0421013
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3184
2.3579 0.9354 0.6618
free energy = -0.112178809415E+03 energy without entropy= -0.112184607320E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 206( 5) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2145918E-03 (-0.2823573E-06)
number of electron 53.9999951 magnetization 1.9999999
augmentation part 2.4577296 magnetization 0.0421007
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3069
2.3658 1.1119 1.1119 0.6381
free energy = -0.112179024007E+03 energy without entropy= -0.112184821912E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 206( 6) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) : 0.1181458E-04 (-0.5390677E-07)
number of electron 53.9999951 magnetization 1.9999999
augmentation part 2.4577391 magnetization 0.0420996
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3462
2.4822 1.4173 1.4173 0.7792 0.6351
free energy = -0.112179012192E+03 energy without entropy= -0.112184810097E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 206( 7) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1983410E-04 (-0.2409632E-07)
number of electron 53.9999951 magnetization 1.9999999
augmentation part 2.4577408 magnetization 0.0420994
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2813
2.5020 1.4844 1.4844 0.8854 0.7070 0.6245
free energy = -0.112179032026E+03 energy without entropy= -0.112184829932E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 206( 8) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2780425E-05 (-0.5878439E-08)
number of electron 53.9999951 magnetization 1.9999999
augmentation part 2.4577408 magnetization 0.0420994
free energy = -0.112179034807E+03 energy without entropy= -0.112184832712E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9845 2 -59.0154 3 -58.8369 4 -59.4645 5 -59.9663
6 -59.6732 7 -42.2522 8 -42.2165 9 -42.2086 10 -41.7803
11 -41.7040 12 -41.7873 13 -17.6495 14 -41.9817 15 -42.0129
16 -41.9046 17 -41.8845 18 -41.9923 19 -80.3522 20 -80.5201
21 -80.5122
E-fermi : -4.2456 XC(G=0): -0.2659 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5745 1.00000
2 -25.0369 1.00000
3 -24.8576 1.00000
4 -19.5755 1.00000
5 -17.2043 1.00000
6 -16.7833 1.00000
7 -16.5317 1.00000
8 -14.2876 1.00000
9 -12.9753 1.00000
10 -12.1299 1.00000
11 -11.8575 1.00000
12 -11.5050 1.00000
13 -11.0369 1.00000
14 -10.9431 1.00000
15 -10.8242 1.00000
16 -10.5300 1.00000
17 -10.3311 1.00000
18 -9.9968 1.00000
19 -9.2052 1.00000
20 -8.3096 1.00000
21 -7.5660 1.00000
22 -7.5329 1.00000
23 -7.4498 1.00000
24 -7.2487 1.00000
25 -6.8539 1.00000
26 -6.6461 1.00000
27 -6.4923 1.00000
28 -4.4140 1.00000
29 -1.3999 -0.00000
30 -0.5320 -0.00000
31 -0.2760 -0.00000
32 -0.1790 -0.00000
33 -0.0423 -0.00000
34 0.0296 -0.00000
35 0.1754 -0.00000
36 0.2064 -0.00000
37 0.2396 -0.00000
38 0.2887 -0.00000
39 0.3188 -0.00000
40 0.3613 -0.00000
41 0.3715 -0.00000
42 0.3915 -0.00000
43 0.4115 -0.00000
44 0.4690 -0.00000
45 0.4987 -0.00000
46 0.5241 -0.00000
47 0.5530 -0.00000
48 0.5780 -0.00000
49 0.6278 -0.00000
50 0.6474 -0.00000
51 0.6691 -0.00000
52 0.6906 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4581 1.00000
2 -24.9161 1.00000
3 -24.7540 1.00000
4 -19.5625 1.00000
5 -17.1678 1.00000
6 -16.7554 1.00000
7 -16.5038 1.00000
8 -14.2459 1.00000
9 -12.8962 1.00000
10 -12.0739 1.00000
11 -11.8198 1.00000
12 -11.4408 1.00000
13 -10.9771 1.00000
14 -10.8915 1.00000
15 -10.7989 1.00000
16 -10.5007 1.00000
17 -10.3104 1.00000
18 -9.9767 1.00000
19 -9.1358 1.00000
20 -8.0279 1.00000
21 -7.4685 1.00000
22 -7.3229 1.00000
23 -7.1699 1.00000
24 -6.8073 1.00000
25 -6.5478 1.00000
26 -6.4321 1.00000
27 -2.7627 -0.00000
28 -1.3344 -0.00000
29 -0.4658 -0.00000
30 -0.2076 -0.00000
31 -0.1353 -0.00000
32 0.0596 -0.00000
33 0.1194 -0.00000
34 0.2073 -0.00000
35 0.2920 -0.00000
36 0.2992 -0.00000
37 0.3672 -0.00000
38 0.4012 -0.00000
39 0.4570 -0.00000
40 0.4791 -0.00000
41 0.4921 -0.00000
42 0.5204 -0.00000
43 0.5225 -0.00000
44 0.5535 -0.00000
45 0.5724 -0.00000
46 0.6373 -0.00000
47 0.6571 -0.00000
48 0.6873 -0.00000
49 0.7140 -0.00000
50 0.7360 -0.00000
51 0.7521 -0.00000
52 0.7854 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.681 27.466 -0.000 -0.003 0.002 -0.001 -0.005 0.004
27.466 38.335 -0.001 -0.004 0.003 -0.001 -0.007 0.006
-0.000 -0.001 4.364 -0.000 -0.000 8.142 -0.000 -0.001
-0.003 -0.004 -0.000 4.368 0.001 -0.000 8.149 0.003
0.002 0.003 -0.000 0.001 4.364 -0.001 0.003 8.141
-0.001 -0.001 8.142 -0.000 -0.001 15.199 -0.000 -0.001
-0.005 -0.007 -0.000 8.149 0.003 -0.000 15.213 0.005
0.004 0.006 -0.001 0.003 8.141 -0.001 0.005 15.198
pseudopotential strength for first ion, spin component: 2
19.611 27.369 0.001 0.021 0.008 0.002 0.039 0.016
27.369 38.201 0.001 0.029 0.012 0.002 0.054 0.022
0.001 0.001 4.339 -0.001 -0.001 8.096 -0.001 -0.002
0.021 0.029 -0.001 4.328 -0.003 -0.001 8.076 -0.006
0.008 0.012 -0.001 -0.003 4.340 -0.002 -0.006 8.097
0.002 0.002 8.096 -0.001 -0.002 15.115 -0.003 -0.003
0.039 0.054 -0.001 8.076 -0.006 -0.003 15.078 -0.010
0.016 0.022 -0.002 -0.006 8.097 -0.003 -0.010 15.117
total augmentation occupancy for first ion, spin component: 1
10.172 -5.316 -0.091 2.942 0.846 0.045 -1.059 -0.304
-5.316 3.102 0.070 -1.974 -0.588 -0.032 0.625 0.185
-0.091 0.070 5.203 -0.373 -0.246 -1.680 0.138 0.111
2.942 -1.974 -0.373 3.035 -0.644 0.138 -0.789 0.259
0.846 -0.588 -0.246 -0.644 5.568 0.111 0.260 -1.825
0.045 -0.032 -1.680 0.138 0.111 0.566 -0.051 -0.044
-1.059 0.625 0.138 -0.789 0.260 -0.051 0.243 -0.095
-0.304 0.185 0.111 0.259 -1.825 -0.044 -0.095 0.623
total augmentation occupancy for first ion, spin component: 2
0.600 -0.408 0.011 0.041 0.009 -0.002 0.022 0.006
-0.408 0.379 -0.021 -0.312 -0.082 0.002 0.015 0.005
0.011 -0.021 0.109 0.019 0.005 -0.044 0.001 0.001
0.041 -0.312 0.019 0.635 0.140 0.002 -0.062 -0.006
0.009 -0.082 0.005 0.140 0.150 0.001 -0.004 -0.051
-0.002 0.002 -0.044 0.002 0.001 0.017 -0.001 -0.001
0.022 0.015 0.001 -0.062 -0.004 -0.001 0.009 -0.003
0.006 0.005 0.001 -0.006 -0.051 -0.001 -0.003 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1025.18127 2702.00204 591.11424 289.74570 -672.47025 -469.94178
Hartree 1615.31058 3135.78413 1477.98722 268.95472 -536.89659 -406.55693
E(xc) -214.83457 -214.16891 -215.34887 -0.09060 -0.24813 0.17262
Local -3202.07503 -6392.63464 -2650.98571 -556.31076 1197.42287 875.04321
n-local -88.61384 -89.44138 -94.71639 1.24199 -4.21807 -3.22411
augment 13.96039 14.14672 15.47185 -0.36401 1.29660 0.71148
Kinetic 847.20286 840.27723 872.46274 -2.99489 14.94002 3.76192
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9241964 -3.0906694 -3.0707687 0.1821574 -0.1735574 -0.0335909
in kB -0.3904234 -0.4126500 -0.4099930 0.0243207 -0.0231725 -0.0044849
external PRESSURE = -0.4043555 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.382E+02 0.523E+02 0.138E+03 -.394E+02 -.523E+02 -.138E+03 0.120E+01 0.186E-01 0.675E+00 -.843E-04 -.253E-03 0.189E-03
-.246E+02 -.631E+02 0.129E+03 0.245E+02 0.628E+02 -.129E+03 0.801E-01 0.225E+00 0.247E+00 -.116E-03 -.256E-03 0.331E-03
-.444E+02 -.203E+03 -.123E+02 0.442E+02 0.204E+03 0.127E+02 0.894E-01 -.562E+00 -.437E+00 0.259E-03 -.115E-03 -.478E-04
0.141E+03 0.144E+03 -.957E+02 -.146E+03 -.147E+03 0.991E+02 0.545E+01 0.243E+01 -.342E+01 -.278E-04 -.277E-03 0.641E-04
-.200E+03 -.214E+02 0.547E+02 0.205E+03 0.255E+02 -.572E+02 -.469E+01 -.406E+01 0.240E+01 0.107E-04 -.392E-03 0.453E-03
0.160E+03 -.152E+03 0.365E+02 -.164E+03 0.157E+03 -.388E+02 0.346E+01 -.554E+01 0.227E+01 -.216E-03 -.281E-03 0.948E-04
0.282E+02 -.498E+01 0.758E+02 -.316E+02 0.394E+01 -.802E+02 0.336E+01 0.104E+01 0.443E+01 -.591E-04 -.637E-04 0.864E-04
0.226E+02 -.698E+02 0.242E+02 -.256E+02 0.741E+02 -.264E+02 0.304E+01 -.432E+01 0.215E+01 0.256E-04 0.770E-05 -.470E-05
-.443E+02 -.432E+02 -.478E+02 0.476E+02 0.444E+02 0.523E+02 -.334E+01 -.119E+01 -.445E+01 0.775E-04 -.199E-04 -.127E-04
-.418E+00 0.742E+02 -.402E+02 0.187E+01 -.792E+02 0.427E+02 -.144E+01 0.491E+01 -.250E+01 0.166E-04 -.594E-04 0.248E-04
0.426E+02 -.125E+02 -.652E+02 -.445E+02 0.162E+02 0.692E+02 0.191E+01 -.362E+01 -.393E+01 -.163E-04 -.243E-04 0.502E-04
0.670E+02 0.364E+02 0.315E+02 -.711E+02 -.374E+02 -.352E+02 0.411E+01 0.102E+01 0.366E+01 -.225E-04 -.494E-04 0.343E-05
0.431E+01 -.267E-02 0.274E+00 -.431E+01 0.231E-02 -.274E+00 0.762E-03 0.407E-03 -.135E-03 0.542E-05 -.266E-05 0.233E-05
-.635E+02 0.296E+02 0.596E+02 0.664E+02 -.321E+02 -.636E+02 -.288E+01 0.252E+01 0.406E+01 0.241E-04 -.128E-03 0.957E-04
-.772E+02 -.207E+02 -.436E+02 0.810E+02 0.224E+02 0.475E+02 -.378E+01 -.173E+01 -.384E+01 0.213E-04 -.972E-04 0.716E-04
0.860E+02 -.109E+02 -.425E+01 -.915E+02 0.102E+02 0.497E+01 0.553E+01 0.738E+00 -.705E+00 -.199E-04 -.361E-04 0.101E-04
0.950E+01 -.740E+02 -.325E+02 -.791E+01 0.787E+02 0.352E+02 -.158E+01 -.468E+01 -.271E+01 -.908E-04 -.101E-03 0.186E-05
0.215E+02 -.285E+02 0.698E+02 -.206E+02 0.292E+02 -.752E+02 -.975E+00 -.726E+00 0.543E+01 -.740E-04 -.689E-04 0.502E-04
-.101E+03 0.216E+03 -.825E+01 0.132E+03 -.231E+03 0.728E+01 -.311E+02 0.156E+02 0.934E+00 0.362E-03 -.387E-03 -.529E-04
-.163E+03 0.138E+03 -.755E+02 0.173E+03 -.158E+03 0.970E+02 -.101E+02 0.202E+02 -.214E+02 -.175E-03 -.372E-03 0.720E-03
0.127E+03 -.193E+02 -.147E+03 -.129E+03 0.798E+01 0.176E+03 0.147E+01 0.113E+02 -.297E+02 -.340E-03 -.528E-03 -.642E-04
-----------------------------------------------------------------------------------------------
0.303E+02 -.335E+02 0.468E+02 0.853E-13 0.355E-14 0.568E-13 -.303E+02 0.335E+02 -.469E+02 -.439E-03 -.350E-02 0.207E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.84808 9.30093 10.08864 -0.037217 -0.020358 0.018427
7.49426 11.82189 9.06852 0.021159 0.010121 0.022708
7.56701 13.05898 9.56809 -0.049839 0.005327 -0.006018
4.59210 7.34776 11.52519 0.018588 0.012594 -0.028410
8.26522 10.65456 9.60843 -0.012887 0.023868 -0.058442
4.09723 11.44824 10.31113 0.009607 -0.006272 -0.003953
6.84199 11.61227 8.21358 -0.033196 0.002305 -0.030665
6.98582 13.88705 9.15576 0.032522 -0.022047 -0.021727
8.21059 13.28561 10.42133 0.029808 0.010102 0.025709
4.86951 6.40126 12.00606 0.009901 -0.053535 0.026014
4.22226 8.04813 12.28780 -0.039666 0.030047 0.037092
3.78713 7.15225 10.79985 -0.046701 -0.014775 -0.036911
24.63984 9.99713 9.69525 -0.000719 0.000520 0.000882
8.82764 10.15716 8.79697 -0.019806 0.010077 -0.001693
8.99535 11.00024 10.35702 0.011057 0.006183 0.039140
3.01485 11.30119 10.44922 0.000139 0.004935 0.011753
4.40530 12.36246 10.84183 0.015701 -0.010496 -0.002845
4.29896 11.58149 9.23490 -0.002845 -0.009487 0.011437
5.76101 7.85843 10.88519 0.056922 0.058932 -0.035207
7.45098 9.66649 10.25086 0.038462 -0.026564 0.046677
4.79137 10.32747 10.85535 -0.000989 -0.011477 -0.013970
-----------------------------------------------------------------------------------
total drift: 0.006905 -0.009862 -0.033058
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1790348066 eV
energy without entropy= -112.1848327120 energy(sigma->0) = -112.18096744
d Force = 0.1435478E-04[-0.405E-05, 0.328E-04] d Energy = 0.1706436E-03-0.156E-03
d Force =-0.1072494E+00[-0.106E+00,-0.108E+00] d Ewald =-0.1072495E+00 0.601E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 207( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.1629599E-02 (-0.1680260E-01)
number of electron 53.9999954 magnetization 1.9999999
augmentation part 2.4574227 magnetization 0.0420922
free energy = -0.112177402427E+03 energy without entropy= -0.112183200332E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 207( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1304902E-02 (-0.3534294E-03)
number of electron 53.9999954 magnetization 1.9999999
augmentation part 2.4577837 magnetization 0.0420615
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9967
0.9967
free energy = -0.112178707329E+03 energy without entropy= -0.112184505235E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 207( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5409102E-03 (-0.7938794E-05)
number of electron 53.9999954 magnetization 1.9999999
augmentation part 2.4577555 magnetization 0.0420651
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4755
0.8999 2.0510
free energy = -0.112179248240E+03 energy without entropy= -0.112185046145E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 207( 4) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.3509059E-03 (-0.5531829E-05)
number of electron 53.9999954 magnetization 1.9999999
augmentation part 2.4575904 magnetization 0.0420715
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3089
2.3247 0.9188 0.6831
free energy = -0.112178897334E+03 energy without entropy= -0.112184695239E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 207( 5) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.5544913E-03 (-0.1097244E-05)
number of electron 53.9999954 magnetization 1.9999999
augmentation part 2.4576232 magnetization 0.0420661
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2550
2.3729 0.9955 0.9955 0.6560
free energy = -0.112179451825E+03 energy without entropy= -0.112185249730E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 207( 6) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) : 0.1678800E-04 (-0.4107613E-06)
number of electron 53.9999954 magnetization 1.9999999
augmentation part 2.4577122 magnetization 0.0420616
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2216
2.4393 1.1668 1.1668 0.6676 0.6676
free energy = -0.112179435037E+03 energy without entropy= -0.112185232942E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 207( 7) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2332945E-04 (-0.7287854E-07)
number of electron 53.9999954 magnetization 1.9999999
augmentation part 2.4577111 magnetization 0.0420613
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2329
2.4307 1.2721 1.2721 0.8935 0.8935 0.6354
free energy = -0.112179458366E+03 energy without entropy= -0.112185256272E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 207( 8) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.6675225E-05 (-0.2687737E-07)
number of electron 53.9999954 magnetization 1.9999999
augmentation part 2.4577111 magnetization 0.0420613
free energy = -0.112179465042E+03 energy without entropy= -0.112185262947E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9820 2 -59.0130 3 -58.8348 4 -59.4697 5 -59.9630
6 -59.6752 7 -42.2461 8 -42.2175 9 -42.2019 10 -41.7813
11 -41.7046 12 -41.7935 13 -17.3656 14 -41.9858 15 -42.0010
16 -41.9041 17 -41.8844 18 -41.9930 19 -80.3569 20 -80.5154
21 -80.5144
E-fermi : -4.2439 XC(G=0): -0.2656 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5752 1.00000
2 -25.0356 1.00000
3 -24.8588 1.00000
4 -19.5735 1.00000
5 -17.2049 1.00000
6 -16.7841 1.00000
7 -16.5342 1.00000
8 -14.2833 1.00000
9 -12.9747 1.00000
10 -12.1291 1.00000
11 -11.8588 1.00000
12 -11.5054 1.00000
13 -11.0355 1.00000
14 -10.9421 1.00000
15 -10.8240 1.00000
16 -10.5313 1.00000
17 -10.3313 1.00000
18 -9.9953 1.00000
19 -9.1999 1.00000
20 -8.3084 1.00000
21 -7.5667 1.00000
22 -7.5330 1.00000
23 -7.4493 1.00000
24 -7.2533 1.00000
25 -6.8559 1.00000
26 -6.6481 1.00000
27 -6.4920 1.00000
28 -4.4123 1.00000
29 -1.3954 -0.00000
30 -0.5324 -0.00000
31 -0.2775 -0.00000
32 -0.1772 -0.00000
33 -0.0410 -0.00000
34 0.0298 -0.00000
35 0.1795 -0.00000
36 0.2076 -0.00000
37 0.2415 -0.00000
38 0.2937 -0.00000
39 0.3208 -0.00000
40 0.3614 -0.00000
41 0.3721 -0.00000
42 0.3917 -0.00000
43 0.4118 -0.00000
44 0.4711 -0.00000
45 0.4994 -0.00000
46 0.5236 -0.00000
47 0.5586 -0.00000
48 0.5797 -0.00000
49 0.6276 -0.00000
50 0.6525 -0.00000
51 0.6747 -0.00000
52 0.6952 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4589 1.00000
2 -24.9148 1.00000
3 -24.7553 1.00000
4 -19.5604 1.00000
5 -17.1684 1.00000
6 -16.7562 1.00000
7 -16.5064 1.00000
8 -14.2416 1.00000
9 -12.8957 1.00000
10 -12.0732 1.00000
11 -11.8213 1.00000
12 -11.4413 1.00000
13 -10.9737 1.00000
14 -10.8924 1.00000
15 -10.7987 1.00000
16 -10.5020 1.00000
17 -10.3107 1.00000
18 -9.9751 1.00000
19 -9.1303 1.00000
20 -8.0266 1.00000
21 -7.4704 1.00000
22 -7.3219 1.00000
23 -7.1743 1.00000
24 -6.8081 1.00000
25 -6.5510 1.00000
26 -6.4319 1.00000
27 -2.7601 -0.00000
28 -1.3305 -0.00000
29 -0.4665 -0.00000
30 -0.2103 -0.00000
31 -0.1339 -0.00000
32 0.0592 -0.00000
33 0.1159 -0.00000
34 0.2104 -0.00000
35 0.2915 -0.00000
36 0.2988 -0.00000
37 0.3650 -0.00000
38 0.4017 -0.00000
39 0.4559 -0.00000
40 0.4751 -0.00000
41 0.4911 -0.00000
42 0.5159 -0.00000
43 0.5230 -0.00000
44 0.5545 -0.00000
45 0.5696 -0.00000
46 0.6345 -0.00000
47 0.6574 -0.00000
48 0.6847 -0.00000
49 0.7176 -0.00000
50 0.7323 -0.00000
51 0.7520 -0.00000
52 0.7828 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.681 27.466 -0.000 -0.003 0.002 -0.001 -0.005 0.004
27.466 38.335 -0.001 -0.004 0.003 -0.001 -0.007 0.006
-0.000 -0.001 4.364 -0.000 -0.000 8.142 -0.000 -0.001
-0.003 -0.004 -0.000 4.368 0.001 -0.000 8.150 0.003
0.002 0.003 -0.000 0.001 4.364 -0.001 0.003 8.141
-0.001 -0.001 8.142 -0.000 -0.001 15.199 -0.000 -0.001
-0.005 -0.007 -0.000 8.150 0.003 -0.000 15.214 0.005
0.004 0.006 -0.001 0.003 8.141 -0.001 0.005 15.199
pseudopotential strength for first ion, spin component: 2
19.611 27.369 0.001 0.021 0.008 0.002 0.039 0.015
27.369 38.200 0.001 0.029 0.011 0.002 0.054 0.021
0.001 0.001 4.340 -0.001 -0.001 8.096 -0.002 -0.002
0.021 0.029 -0.001 4.328 -0.003 -0.002 8.076 -0.006
0.008 0.011 -0.001 -0.003 4.340 -0.002 -0.006 8.097
0.002 0.002 8.096 -0.002 -0.002 15.115 -0.003 -0.003
0.039 0.054 -0.002 8.076 -0.006 -0.003 15.078 -0.010
0.015 0.021 -0.002 -0.006 8.097 -0.003 -0.010 15.117
total augmentation occupancy for first ion, spin component: 1
10.189 -5.327 -0.099 2.953 0.831 0.048 -1.064 -0.298
-5.327 3.108 0.075 -1.981 -0.578 -0.034 0.628 0.181
-0.099 0.075 5.223 -0.375 -0.249 -1.687 0.139 0.112
2.953 -1.981 -0.375 3.039 -0.643 0.139 -0.791 0.258
0.831 -0.578 -0.249 -0.643 5.565 0.112 0.260 -1.824
0.048 -0.034 -1.687 0.139 0.112 0.569 -0.051 -0.045
-1.064 0.628 0.139 -0.791 0.260 -0.051 0.243 -0.094
-0.298 0.181 0.112 0.258 -1.824 -0.045 -0.094 0.622
total augmentation occupancy for first ion, spin component: 2
0.600 -0.408 0.011 0.041 0.009 -0.002 0.022 0.006
-0.408 0.379 -0.021 -0.312 -0.081 0.002 0.015 0.005
0.011 -0.021 0.109 0.019 0.005 -0.044 0.001 0.001
0.041 -0.312 0.019 0.636 0.139 0.002 -0.062 -0.006
0.009 -0.081 0.005 0.139 0.150 0.001 -0.004 -0.051
-0.002 0.002 -0.044 0.002 0.001 0.017 -0.001 -0.001
0.022 0.015 0.001 -0.062 -0.004 -0.001 0.009 -0.002
0.006 0.005 0.001 -0.006 -0.051 -0.001 -0.002 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1025.02665 2703.43550 589.86593 290.77624 -673.01859 -468.90627
Hartree 1615.39752 3136.48625 1477.23466 269.67865 -537.17158 -405.72794
E(xc) -214.83143 -214.16624 -215.34957 -0.08786 -0.24887 0.17405
Local -3202.05368 -6394.68251 -2649.05173 -558.04009 1198.21583 873.16774
n-local -88.62554 -89.39577 -94.69789 1.23412 -4.22449 -3.22426
augment 13.96481 14.14305 15.47263 -0.36517 1.29762 0.71195
Kinetic 847.20543 840.18478 872.50039 -3.04018 14.96561 3.74111
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9720787 -3.0508020 -3.0814175 0.1557182 -0.1844700 -0.0636136
in kB -0.3968164 -0.4073272 -0.4114148 0.0207907 -0.0246295 -0.0084934
external PRESSURE = -0.4051861 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.379E+02 0.522E+02 0.138E+03 -.392E+02 -.523E+02 -.139E+03 0.123E+01 0.544E-01 0.635E+00 -.778E-03 -.628E-03 0.356E-03
-.245E+02 -.630E+02 0.129E+03 0.245E+02 0.628E+02 -.129E+03 0.613E-01 0.219E+00 0.240E+00 -.377E-03 -.169E-03 0.207E-03
-.444E+02 -.204E+03 -.121E+02 0.443E+02 0.204E+03 0.126E+02 0.110E+00 -.560E+00 -.439E+00 0.648E-04 0.238E-03 -.383E-03
0.141E+03 0.144E+03 -.956E+02 -.146E+03 -.147E+03 0.990E+02 0.545E+01 0.244E+01 -.342E+01 -.580E-03 -.567E-03 0.319E-03
-.200E+03 -.213E+02 0.548E+02 0.205E+03 0.254E+02 -.572E+02 -.468E+01 -.404E+01 0.243E+01 -.335E-03 -.499E-03 0.172E-03
0.160E+03 -.152E+03 0.364E+02 -.164E+03 0.158E+03 -.387E+02 0.345E+01 -.555E+01 0.226E+01 -.668E-03 -.320E-03 0.150E-03
0.283E+02 -.493E+01 0.757E+02 -.317E+02 0.390E+01 -.801E+02 0.337E+01 0.104E+01 0.442E+01 -.168E-03 -.489E-04 0.137E-04
0.226E+02 -.698E+02 0.243E+02 -.256E+02 0.741E+02 -.265E+02 0.303E+01 -.433E+01 0.216E+01 -.404E-04 0.101E-03 -.656E-04
-.444E+02 -.432E+02 -.476E+02 0.478E+02 0.444E+02 0.521E+02 -.335E+01 -.119E+01 -.443E+01 0.590E-04 0.832E-04 -.241E-04
-.441E+00 0.741E+02 -.402E+02 0.189E+01 -.791E+02 0.427E+02 -.144E+01 0.490E+01 -.251E+01 -.137E-03 0.517E-04 -.200E-04
0.426E+02 -.125E+02 -.652E+02 -.445E+02 0.162E+02 0.691E+02 0.191E+01 -.361E+01 -.392E+01 -.605E-04 -.189E-03 -.269E-04
0.670E+02 0.364E+02 0.315E+02 -.711E+02 -.375E+02 -.352E+02 0.411E+01 0.102E+01 0.366E+01 0.196E-04 -.639E-04 0.170E-03
0.431E+01 -.281E-02 0.274E+00 -.431E+01 0.246E-02 -.274E+00 0.771E-03 0.400E-03 -.133E-03 0.197E-04 -.464E-05 0.390E-05
-.635E+02 0.296E+02 0.596E+02 0.664E+02 -.322E+02 -.636E+02 -.289E+01 0.253E+01 0.406E+01 -.142E-04 -.141E-03 0.193E-04
-.772E+02 -.207E+02 -.436E+02 0.809E+02 0.225E+02 0.474E+02 -.377E+01 -.173E+01 -.383E+01 0.582E-06 -.870E-04 0.253E-04
0.860E+02 -.111E+02 -.440E+01 -.915E+02 0.103E+02 0.513E+01 0.553E+01 0.727E+00 -.716E+00 -.563E-04 -.813E-04 0.298E-04
0.937E+01 -.740E+02 -.324E+02 -.777E+01 0.787E+02 0.351E+02 -.159E+01 -.468E+01 -.270E+01 -.221E-03 -.144E-03 0.635E-05
0.216E+02 -.284E+02 0.698E+02 -.207E+02 0.292E+02 -.752E+02 -.962E+00 -.722E+00 0.544E+01 -.179E-03 -.788E-04 0.104E-03
-.101E+03 0.216E+03 -.816E+01 0.132E+03 -.231E+03 0.723E+01 -.311E+02 0.156E+02 0.925E+00 -.125E-02 -.115E-02 0.525E-03
-.163E+03 0.138E+03 -.762E+02 0.173E+03 -.158E+03 0.977E+02 -.101E+02 0.201E+02 -.215E+02 -.917E-03 -.587E-03 0.860E-03
0.128E+03 -.192E+02 -.146E+03 -.129E+03 0.788E+01 0.176E+03 0.152E+01 0.113E+02 -.297E+02 -.134E-02 -.106E-02 0.771E-04
-----------------------------------------------------------------------------------------------
0.301E+02 -.336E+02 0.469E+02 0.568E-13 0.284E-13 -.568E-13 -.301E+02 0.336E+02 -.470E+02 -.696E-02 -.535E-02 0.252E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.84749 9.30008 10.08893 -0.006899 0.006119 -0.006250
7.49395 11.82235 9.06942 0.003750 -0.007809 0.004018
7.56811 13.06003 9.56658 -0.025600 0.014774 0.010145
4.59205 7.34651 11.52407 0.033760 0.017082 -0.013946
8.26431 10.65488 9.60968 0.000655 0.050825 -0.015923
4.09736 11.44806 10.31118 0.004193 -0.007433 -0.001731
6.83929 11.61139 8.21610 -0.025245 0.006237 -0.022812
6.98817 13.88811 9.15313 0.026143 -0.017852 -0.021787
8.21464 13.28749 10.41804 0.017718 0.008704 0.014638
4.86976 6.40042 12.00643 0.011139 -0.042481 0.017184
4.22160 8.04746 12.28646 -0.034149 0.022871 0.026338
3.78723 7.14994 10.79907 -0.045558 -0.014192 -0.041949
24.63974 9.99722 9.69530 -0.000668 0.000487 0.001018
8.82662 10.15719 8.79929 -0.009732 0.000461 -0.017427
8.99459 11.00191 10.35886 -0.002268 -0.004115 0.018275
3.01481 11.30312 10.45158 0.006439 0.004130 0.012092
4.40792 12.36226 10.84072 0.016858 -0.015650 -0.003632
4.29674 11.58045 9.23436 -0.000875 -0.011007 0.013257
5.76139 7.85805 10.88374 0.028289 0.018372 -0.006652
7.45028 9.66810 10.25365 0.020877 -0.035173 0.042516
4.79046 10.32594 10.85440 -0.018826 0.005650 -0.007371
-----------------------------------------------------------------------------------
total drift: 0.005894 -0.009326 -0.035875
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1794650417 eV
energy without entropy= -112.1852629470 energy(sigma->0) = -112.18139768
d Force = 0.4542779E-03[ 0.348E-03, 0.560E-03] d Energy = 0.4302350E-03 0.240E-04
d Force =-0.3052822E-01[-0.265E-01,-0.345E-01] d Ewald =-0.3052804E-01-0.177E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000430 1 .order -0.000454 -0.000560 -0.000348
(g-gl).g = 0.212E-02 g.g = 0.212E-02 gl.gl = 0.312E-02
g(Force) = 0.212E-02 g(Stress)= 0.000E+00 ortho =-0.468E-04
gamma = 0.67849
trial = 0.26844
opt step = 0.70937 (harmonic = 0.70937) maximal distance =0.01068839
next E = -112.179775 (d E = -0.00074)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 208( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.3556235E-02 (-0.4532495E-01)
number of electron 53.9999957 magnetization 1.9999999
augmentation part 2.4571506 magnetization 0.0420512
free energy = -0.112175902131E+03 energy without entropy= -0.112181700037E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 208( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2474104E-02 (-0.9533579E-03)
number of electron 53.9999957 magnetization 1.9999999
augmentation part 2.4577723 magnetization 0.0419990
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9963
0.9963
free energy = -0.112178376235E+03 energy without entropy= -0.112184174141E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 208( 3) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.9248808E-03 (-0.2108304E-04)
number of electron 53.9999957 magnetization 1.9999999
augmentation part 2.4577077 magnetization 0.0420050
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4746
0.8998 2.0493
free energy = -0.112179301116E+03 energy without entropy= -0.112185099022E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 208( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.5788165E-03 (-0.1503811E-04)
number of electron 53.9999957 magnetization 1.9999999
augmentation part 2.4574274 magnetization 0.0420164
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3077
2.3252 0.9165 0.6815
free energy = -0.112178722300E+03 energy without entropy= -0.112184520205E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 208( 5) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.9558357E-03 (-0.2993310E-05)
number of electron 53.9999957 magnetization 1.9999999
augmentation part 2.4574948 magnetization 0.0420033
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2501
2.3794 0.9833 0.9833 0.6542
free energy = -0.112179678136E+03 energy without entropy= -0.112185476041E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 208( 6) ---------------------------------------
eigenvalue-minimisations : 172
total energy-change (2. order) : 0.4016328E-04 (-0.8484333E-06)
number of electron 53.9999957 magnetization 1.9999999
augmentation part 2.4576354 magnetization 0.0419975
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2219
2.4385 1.1607 1.1607 0.6747 0.6747
free energy = -0.112179637972E+03 energy without entropy= -0.112185435878E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 208( 7) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.5662562E-04 (-0.1638542E-06)
number of electron 53.9999957 magnetization 1.9999999
augmentation part 2.4576304 magnetization 0.0419982
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2336
2.4348 1.2769 1.2769 0.8894 0.8894 0.6343
free energy = -0.112179694598E+03 energy without entropy= -0.112185492503E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 208( 8) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1032926E-04 (-0.6388321E-07)
number of electron 53.9999957 magnetization 1.9999999
augmentation part 2.4576134 magnetization 0.0419993
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2459
2.5204 1.6304 1.2039 1.0240 1.0240 0.6955 0.6230
free energy = -0.112179704927E+03 energy without entropy= -0.112185502832E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 208( 9) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2591788E-04 (-0.2475690E-07)
number of electron 53.9999957 magnetization 1.9999999
augmentation part 2.4576088 magnetization 0.0420001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2261
2.5556 1.5158 1.5158 0.9806 0.9806 0.9610 0.6771 0.6220
free energy = -0.112179730845E+03 energy without entropy= -0.112185528750E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 208( 10) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.9833815E-05 (-0.1089674E-07)
number of electron 53.9999957 magnetization 1.9999999
augmentation part 2.4576088 magnetization 0.0420001
free energy = -0.112179740679E+03 energy without entropy= -0.112185538584E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9779 2 -59.0087 3 -58.8309 4 -59.4792 5 -59.9573
6 -59.6789 7 -42.2355 8 -42.2186 9 -42.1901 10 -41.7836
11 -41.7062 12 -41.8043 13 -18.2671 14 -41.9920 15 -41.9810
16 -41.9036 17 -41.8843 18 -41.9942 19 -80.3649 20 -80.5074
21 -80.5178
E-fermi : -4.2410 XC(G=0): -0.2672 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5763 1.00000
2 -25.0332 1.00000
3 -24.8611 1.00000
4 -19.5697 1.00000
5 -17.2059 1.00000
6 -16.7855 1.00000
7 -16.5383 1.00000
8 -14.2760 1.00000
9 -12.9736 1.00000
10 -12.1275 1.00000
11 -11.8608 1.00000
12 -11.5062 1.00000
13 -11.0336 1.00000
14 -10.9401 1.00000
15 -10.8237 1.00000
16 -10.5339 1.00000
17 -10.3320 1.00000
18 -9.9924 1.00000
19 -9.1908 1.00000
20 -8.3062 1.00000
21 -7.5678 1.00000
22 -7.5333 1.00000
23 -7.4484 1.00000
24 -7.2609 1.00000
25 -6.8594 1.00000
26 -6.6510 1.00000
27 -6.4912 1.00000
28 -4.4094 1.00000
29 -1.3877 -0.00000
30 -0.5323 -0.00000
31 -0.2808 -0.00000
32 -0.1762 -0.00000
33 -0.0390 -0.00000
34 0.0284 -0.00000
35 0.1792 -0.00000
36 0.2056 -0.00000
37 0.2402 -0.00000
38 0.2920 -0.00000
39 0.3209 -0.00000
40 0.3604 -0.00000
41 0.3709 -0.00000
42 0.3908 -0.00000
43 0.4096 -0.00000
44 0.4710 -0.00000
45 0.4977 -0.00000
46 0.5205 -0.00000
47 0.5566 -0.00000
48 0.5794 -0.00000
49 0.6245 -0.00000
50 0.6521 -0.00000
51 0.6731 -0.00000
52 0.6933 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4603 1.00000
2 -24.9125 1.00000
3 -24.7576 1.00000
4 -19.5566 1.00000
5 -17.1695 1.00000
6 -16.7577 1.00000
7 -16.5107 1.00000
8 -14.2341 1.00000
9 -12.8947 1.00000
10 -12.0717 1.00000
11 -11.8236 1.00000
12 -11.4421 1.00000
13 -10.9684 1.00000
14 -10.8938 1.00000
15 -10.7984 1.00000
16 -10.5047 1.00000
17 -10.3115 1.00000
18 -9.9720 1.00000
19 -9.1208 1.00000
20 -8.0245 1.00000
21 -7.4736 1.00000
22 -7.3201 1.00000
23 -7.1817 1.00000
24 -6.8096 1.00000
25 -6.5560 1.00000
26 -6.4313 1.00000
27 -2.7559 -0.00000
28 -1.3237 -0.00000
29 -0.4666 -0.00000
30 -0.2155 -0.00000
31 -0.1323 -0.00000
32 0.0611 -0.00000
33 0.1142 -0.00000
34 0.2097 -0.00000
35 0.2899 -0.00000
36 0.2954 -0.00000
37 0.3633 -0.00000
38 0.4004 -0.00000
39 0.4554 -0.00000
40 0.4733 -0.00000
41 0.4891 -0.00000
42 0.5136 -0.00000
43 0.5216 -0.00000
44 0.5529 -0.00000
45 0.5664 -0.00000
46 0.6318 -0.00000
47 0.6585 -0.00000
48 0.6817 -0.00000
49 0.7187 -0.00000
50 0.7298 -0.00000
51 0.7488 -0.00000
52 0.7799 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.681 27.465 -0.001 -0.003 0.002 -0.001 -0.005 0.004
27.465 38.334 -0.001 -0.004 0.003 -0.001 -0.007 0.005
-0.001 -0.001 4.364 -0.000 -0.000 8.142 -0.000 -0.001
-0.003 -0.004 -0.000 4.368 0.001 -0.000 8.150 0.003
0.002 0.003 -0.000 0.001 4.364 -0.001 0.003 8.141
-0.001 -0.001 8.142 -0.000 -0.001 15.200 -0.000 -0.001
-0.005 -0.007 -0.000 8.150 0.003 -0.000 15.214 0.005
0.004 0.005 -0.001 0.003 8.141 -0.001 0.005 15.199
pseudopotential strength for first ion, spin component: 2
19.611 27.368 0.001 0.021 0.008 0.001 0.039 0.015
27.368 38.200 0.001 0.029 0.011 0.002 0.054 0.021
0.001 0.001 4.340 -0.001 -0.001 8.096 -0.002 -0.002
0.021 0.029 -0.001 4.328 -0.003 -0.002 8.076 -0.006
0.008 0.011 -0.001 -0.003 4.340 -0.002 -0.006 8.097
0.001 0.002 8.096 -0.002 -0.002 15.115 -0.003 -0.003
0.039 0.054 -0.002 8.076 -0.006 -0.003 15.078 -0.010
0.015 0.021 -0.002 -0.006 8.097 -0.003 -0.010 15.117
total augmentation occupancy for first ion, spin component: 1
10.217 -5.343 -0.111 2.971 0.804 0.052 -1.071 -0.288
-5.343 3.117 0.082 -1.992 -0.562 -0.037 0.632 0.176
-0.111 0.082 5.255 -0.379 -0.254 -1.699 0.141 0.114
2.971 -1.992 -0.379 3.046 -0.640 0.141 -0.793 0.257
0.804 -0.562 -0.254 -0.640 5.560 0.114 0.258 -1.822
0.052 -0.037 -1.699 0.141 0.114 0.573 -0.052 -0.045
-1.071 0.632 0.141 -0.793 0.258 -0.052 0.244 -0.094
-0.288 0.176 0.114 0.257 -1.822 -0.045 -0.094 0.622
total augmentation occupancy for first ion, spin component: 2
0.600 -0.408 0.011 0.041 0.008 -0.002 0.022 0.006
-0.408 0.379 -0.020 -0.312 -0.080 0.002 0.015 0.005
0.011 -0.020 0.110 0.018 0.005 -0.045 0.001 0.001
0.041 -0.312 0.018 0.637 0.138 0.002 -0.062 -0.005
0.008 -0.080 0.005 0.138 0.149 0.002 -0.004 -0.051
-0.002 0.002 -0.045 0.002 0.002 0.017 -0.001 -0.001
0.022 0.015 0.001 -0.062 -0.004 -0.001 0.009 -0.002
0.006 0.005 0.001 -0.005 -0.051 -0.001 -0.002 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1024.76316 2705.77450 587.82325 292.46573 -673.91381 -467.21265
Hartree 1615.52999 3137.62653 1476.00115 270.86805 -537.61857 -404.36660
E(xc) -214.82582 -214.16144 -215.35026 -0.08334 -0.25007 0.17636
Local -3202.00022 -6398.01886 -2645.88607 -560.87830 1199.50783 870.09323
n-local -88.63962 -89.32097 -94.66518 1.22006 -4.23823 -3.22712
augment 13.97192 14.13692 15.47342 -0.36702 1.29927 0.71272
Kinetic 847.20691 840.02972 872.55932 -3.11467 15.00693 3.70763
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0495302 -2.9894638 -3.1002363 0.1105017 -0.2066501 -0.1164142
in kB -0.4071573 -0.3991376 -0.4139274 0.0147536 -0.0275908 -0.0155430
external PRESSURE = -0.4067408 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.375E+02 0.521E+02 0.138E+03 -.388E+02 -.522E+02 -.139E+03 0.130E+01 0.115E+00 0.569E+00 -.777E-03 -.765E-03 0.450E-03
-.244E+02 -.629E+02 0.128E+03 0.243E+02 0.626E+02 -.129E+03 0.290E-01 0.208E+00 0.228E+00 -.412E-03 -.176E-03 0.513E-04
-.445E+02 -.204E+03 -.119E+02 0.443E+02 0.204E+03 0.124E+02 0.143E+00 -.558E+00 -.441E+00 -.257E-03 0.169E-03 -.717E-04
0.140E+03 0.144E+03 -.953E+02 -.146E+03 -.147E+03 0.987E+02 0.546E+01 0.245E+01 -.340E+01 -.413E-03 -.398E-03 0.311E-03
-.200E+03 -.213E+02 0.549E+02 0.205E+03 0.254E+02 -.573E+02 -.467E+01 -.400E+01 0.247E+01 -.411E-03 -.551E-03 0.866E-04
0.160E+03 -.152E+03 0.362E+02 -.163E+03 0.158E+03 -.385E+02 0.344E+01 -.557E+01 0.226E+01 -.710E-03 -.426E-03 0.265E-03
0.285E+02 -.486E+01 0.755E+02 -.319E+02 0.382E+01 -.799E+02 0.338E+01 0.105E+01 0.439E+01 -.162E-03 -.530E-04 0.210E-05
0.225E+02 -.698E+02 0.244E+02 -.255E+02 0.741E+02 -.266E+02 0.302E+01 -.433E+01 0.217E+01 -.924E-04 0.105E-03 -.393E-04
-.446E+02 -.432E+02 -.473E+02 0.480E+02 0.444E+02 0.517E+02 -.337E+01 -.119E+01 -.440E+01 -.533E-06 0.783E-04 -.350E-05
-.479E+00 0.740E+02 -.403E+02 0.193E+01 -.789E+02 0.428E+02 -.144E+01 0.489E+01 -.252E+01 -.113E-03 -.254E-04 0.259E-04
0.426E+02 -.125E+02 -.651E+02 -.446E+02 0.161E+02 0.690E+02 0.191E+01 -.361E+01 -.391E+01 -.990E-04 -.139E-03 0.201E-04
0.669E+02 0.365E+02 0.315E+02 -.711E+02 -.376E+02 -.352E+02 0.412E+01 0.104E+01 0.366E+01 -.624E-04 -.853E-04 0.114E-03
0.431E+01 -.304E-02 0.274E+00 -.431E+01 0.269E-02 -.274E+00 0.782E-03 0.392E-03 -.129E-03 0.253E-04 -.601E-05 0.298E-05
-.636E+02 0.297E+02 0.595E+02 0.665E+02 -.323E+02 -.637E+02 -.290E+01 0.255E+01 0.407E+01 -.332E-04 -.138E-03 -.131E-06
-.771E+02 -.208E+02 -.436E+02 0.808E+02 0.225E+02 0.474E+02 -.375E+01 -.174E+01 -.382E+01 -.185E-04 -.752E-04 0.188E-04
0.859E+02 -.113E+02 -.465E+01 -.914E+02 0.106E+02 0.540E+01 0.553E+01 0.708E+00 -.735E+00 -.105E-03 -.972E-04 0.613E-04
0.916E+01 -.740E+02 -.323E+02 -.754E+01 0.787E+02 0.350E+02 -.161E+01 -.468E+01 -.269E+01 -.205E-03 -.116E-03 0.353E-04
0.218E+02 -.284E+02 0.698E+02 -.209E+02 0.291E+02 -.752E+02 -.942E+00 -.715E+00 0.544E+01 -.197E-03 -.837E-04 0.778E-04
-.100E+03 0.216E+03 -.802E+01 0.132E+03 -.232E+03 0.714E+01 -.311E+02 0.156E+02 0.913E+00 -.107E-02 -.117E-02 0.853E-03
-.163E+03 0.137E+03 -.773E+02 0.173E+03 -.157E+03 0.990E+02 -.100E+02 0.200E+02 -.217E+02 -.106E-02 -.133E-02 0.352E-04
0.128E+03 -.190E+02 -.146E+03 -.130E+03 0.772E+01 0.176E+03 0.161E+01 0.113E+02 -.296E+02 -.123E-02 -.698E-03 0.651E-03
-----------------------------------------------------------------------------------------------
0.299E+02 -.336E+02 0.470E+02 0.142E-12 -.995E-13 -.284E-13 -.298E+02 0.336E+02 -.471E+02 -.740E-02 -.597E-02 0.295E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.84652 9.29869 10.08939 0.047343 0.051168 -0.049322
7.49345 11.82312 9.07088 -0.026976 -0.036539 -0.028394
7.56993 13.06175 9.56410 0.015015 0.029686 0.035949
4.59197 7.34446 11.52223 0.056757 0.024765 0.010734
8.26281 10.65541 9.61172 0.022596 0.095976 0.054539
4.09757 11.44776 10.31125 -0.004536 -0.009470 0.001620
6.83486 11.60993 8.22024 -0.012206 0.012907 -0.009556
6.99202 13.88986 9.14881 0.015616 -0.011047 -0.021884
8.22128 13.29058 10.41264 -0.002918 0.006122 -0.003640
4.87018 6.39904 12.00704 0.012830 -0.024248 0.002674
4.22051 8.04635 12.28426 -0.025276 0.010883 0.008800
3.78740 7.14616 10.79779 -0.043715 -0.013174 -0.049980
24.63957 9.99736 9.69539 -0.000810 0.000454 0.001362
8.82493 10.15722 8.80311 0.006742 -0.015454 -0.043103
8.99332 11.00466 10.36189 -0.024158 -0.021148 -0.015635
3.01473 11.30629 10.45545 0.017148 0.002935 0.012551
4.41223 12.36195 10.83888 0.018415 -0.024563 -0.005271
4.29310 11.57876 9.23347 0.001986 -0.013465 0.016690
5.76203 7.85743 10.88135 -0.017455 -0.049104 0.041662
7.44912 9.67075 10.25822 -0.007937 -0.050443 0.035657
4.78896 10.32344 10.85284 -0.048459 0.033759 0.004549
-----------------------------------------------------------------------------------
total drift: 0.008585 -0.008678 -0.043041
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1797406788 eV
energy without entropy= -112.1855385842 energy(sigma->0) = -112.18167331
d Force = 0.2780160E-03[-0.160E-04, 0.572E-03] d Energy = 0.2756372E-03 0.238E-05
d Force =-0.3280305E-01[-0.220E-01,-0.436E-01] d Ewald =-0.3280209E-01-0.957E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 209( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.1885714E-02 (-0.1888024E-01)
number of electron 53.9999957 magnetization 1.9999999
augmentation part 2.4570473 magnetization 0.0420178
free energy = -0.112177845131E+03 energy without entropy= -0.112183643036E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 209( 2) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1475204E-02 (-0.3845053E-03)
number of electron 53.9999957 magnetization 1.9999999
augmentation part 2.4573489 magnetization 0.0420070
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0117
1.0117
free energy = -0.112179320335E+03 energy without entropy= -0.112185118240E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 209( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.6154827E-03 (-0.9106887E-05)
number of electron 53.9999957 magnetization 1.9999999
augmentation part 2.4573077 magnetization 0.0420172
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5001
0.8964 2.1039
free energy = -0.112179935817E+03 energy without entropy= -0.112185733723E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 209( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.3613530E-03 (-0.5281888E-05)
number of electron 53.9999957 magnetization 1.9999999
augmentation part 2.4571593 magnetization 0.0420347
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3142
2.3235 0.9123 0.7068
free energy = -0.112179574464E+03 energy without entropy= -0.112185372370E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 209( 5) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.5816427E-03 (-0.1091821E-05)
number of electron 53.9999957 magnetization 1.9999999
augmentation part 2.4571939 magnetization 0.0420266
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2704
2.3904 1.0138 1.0138 0.6637
free energy = -0.112180156107E+03 energy without entropy= -0.112185954012E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 209( 6) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.3176255E-04 (-0.2794637E-06)
number of electron 53.9999957 magnetization 1.9999999
augmentation part 2.4572692 magnetization 0.0420216
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2385
2.4482 1.1883 1.1883 0.7131 0.6545
free energy = -0.112180187869E+03 energy without entropy= -0.112185985775E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 209( 7) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1894416E-04 (-0.7001738E-07)
number of electron 53.9999957 magnetization 1.9999999
augmentation part 2.4572708 magnetization 0.0420211
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2228
2.4458 1.2800 1.2800 0.8448 0.8448 0.6413
free energy = -0.112180206814E+03 energy without entropy= -0.112186004719E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 209( 8) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.6598910E-05 (-0.2051996E-07)
number of electron 53.9999957 magnetization 1.9999999
augmentation part 2.4572708 magnetization 0.0420211
free energy = -0.112180213413E+03 energy without entropy= -0.112186011318E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9782 2 -59.0106 3 -58.8320 4 -59.4817 5 -59.9578
6 -59.6785 7 -42.2371 8 -42.2217 9 -42.1908 10 -41.7777
11 -41.7007 12 -41.7938 13 -17.2618 14 -41.9890 15 -41.9856
16 -41.9028 17 -41.8827 18 -41.9949 19 -80.3671 20 -80.5051
21 -80.5190
E-fermi : -4.2437 XC(G=0): -0.2664 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5759 1.00000
2 -25.0308 1.00000
3 -24.8631 1.00000
4 -19.5701 1.00000
5 -17.2039 1.00000
6 -16.7850 1.00000
7 -16.5352 1.00000
8 -14.2763 1.00000
9 -12.9739 1.00000
10 -12.1279 1.00000
11 -11.8605 1.00000
12 -11.5049 1.00000
13 -11.0318 1.00000
14 -10.9397 1.00000
15 -10.8239 1.00000
16 -10.5310 1.00000
17 -10.3301 1.00000
18 -9.9899 1.00000
19 -9.1919 1.00000
20 -8.3093 1.00000
21 -7.5683 1.00000
22 -7.5332 1.00000
23 -7.4486 1.00000
24 -7.2609 1.00000
25 -6.8585 1.00000
26 -6.6492 1.00000
27 -6.4909 1.00000
28 -4.4120 1.00000
29 -1.3914 -0.00000
30 -0.5313 -0.00000
31 -0.2801 -0.00000
32 -0.1760 -0.00000
33 -0.0395 -0.00000
34 0.0288 -0.00000
35 0.1764 -0.00000
36 0.2048 -0.00000
37 0.2388 -0.00000
38 0.2894 -0.00000
39 0.3204 -0.00000
40 0.3619 -0.00000
41 0.3689 -0.00000
42 0.3927 -0.00000
43 0.4134 -0.00000
44 0.4716 -0.00000
45 0.5009 -0.00000
46 0.5237 -0.00000
47 0.5553 -0.00000
48 0.5801 -0.00000
49 0.6215 -0.00000
50 0.6490 -0.00000
51 0.6685 -0.00000
52 0.6897 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4600 1.00000
2 -24.9099 1.00000
3 -24.7596 1.00000
4 -19.5570 1.00000
5 -17.1674 1.00000
6 -16.7572 1.00000
7 -16.5076 1.00000
8 -14.2344 1.00000
9 -12.8949 1.00000
10 -12.0721 1.00000
11 -11.8232 1.00000
12 -11.4409 1.00000
13 -10.9664 1.00000
14 -10.8936 1.00000
15 -10.7986 1.00000
16 -10.5017 1.00000
17 -10.3096 1.00000
18 -9.9696 1.00000
19 -9.1222 1.00000
20 -8.0276 1.00000
21 -7.4730 1.00000
22 -7.3209 1.00000
23 -7.1816 1.00000
24 -6.8084 1.00000
25 -6.5546 1.00000
26 -6.4310 1.00000
27 -2.7585 -0.00000
28 -1.3278 -0.00000
29 -0.4650 -0.00000
30 -0.2110 -0.00000
31 -0.1325 -0.00000
32 0.0629 -0.00000
33 0.1148 -0.00000
34 0.2093 -0.00000
35 0.2906 -0.00000
36 0.2968 -0.00000
37 0.3698 -0.00000
38 0.4077 -0.00000
39 0.4566 -0.00000
40 0.4758 -0.00000
41 0.4896 -0.00000
42 0.5155 -0.00000
43 0.5232 -0.00000
44 0.5534 -0.00000
45 0.5721 -0.00000
46 0.6354 -0.00000
47 0.6588 -0.00000
48 0.6792 -0.00000
49 0.7164 -0.00000
50 0.7317 -0.00000
51 0.7542 -0.00000
52 0.7847 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.681 27.465 -0.001 -0.003 0.002 -0.001 -0.005 0.004
27.465 38.334 -0.001 -0.004 0.003 -0.001 -0.007 0.005
-0.001 -0.001 4.364 -0.000 -0.000 8.142 -0.000 -0.001
-0.003 -0.004 -0.000 4.368 0.001 -0.000 8.150 0.003
0.002 0.003 -0.000 0.001 4.364 -0.001 0.003 8.141
-0.001 -0.001 8.142 -0.000 -0.001 15.200 -0.000 -0.001
-0.005 -0.007 -0.000 8.150 0.003 -0.000 15.214 0.005
0.004 0.005 -0.001 0.003 8.141 -0.001 0.005 15.199
pseudopotential strength for first ion, spin component: 2
19.611 27.368 0.001 0.021 0.008 0.001 0.039 0.015
27.368 38.200 0.001 0.029 0.011 0.002 0.054 0.021
0.001 0.001 4.340 -0.001 -0.001 8.097 -0.002 -0.002
0.021 0.029 -0.001 4.328 -0.003 -0.002 8.076 -0.006
0.008 0.011 -0.001 -0.003 4.340 -0.002 -0.006 8.097
0.001 0.002 8.097 -0.002 -0.002 15.115 -0.003 -0.003
0.039 0.054 -0.002 8.076 -0.006 -0.003 15.078 -0.010
0.015 0.021 -0.002 -0.006 8.097 -0.003 -0.010 15.117
total augmentation occupancy for first ion, spin component: 1
10.216 -5.342 -0.110 2.973 0.801 0.052 -1.072 -0.287
-5.342 3.116 0.081 -1.993 -0.559 -0.036 0.633 0.175
-0.110 0.081 5.255 -0.378 -0.253 -1.699 0.140 0.113
2.973 -1.993 -0.378 3.044 -0.635 0.140 -0.792 0.255
0.801 -0.559 -0.253 -0.635 5.561 0.113 0.256 -1.822
0.052 -0.036 -1.699 0.140 0.113 0.573 -0.051 -0.045
-1.072 0.633 0.140 -0.792 0.256 -0.051 0.244 -0.093
-0.287 0.175 0.113 0.255 -1.822 -0.045 -0.093 0.622
total augmentation occupancy for first ion, spin component: 2
0.600 -0.407 0.011 0.041 0.008 -0.002 0.022 0.006
-0.407 0.379 -0.020 -0.312 -0.080 0.002 0.015 0.005
0.011 -0.020 0.110 0.018 0.005 -0.045 0.001 0.001
0.041 -0.312 0.018 0.638 0.137 0.002 -0.062 -0.005
0.008 -0.080 0.005 0.137 0.149 0.002 -0.004 -0.051
-0.002 0.002 -0.045 0.002 0.002 0.017 -0.001 -0.001
0.022 0.015 0.001 -0.062 -0.004 -0.001 0.009 -0.002
0.006 0.005 0.001 -0.005 -0.051 -0.001 -0.002 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1024.83271 2706.52804 586.63976 293.42756 -674.54958 -465.68994
Hartree 1615.47741 3138.12911 1475.20342 271.52721 -537.93089 -403.33769
E(xc) -214.81534 -214.15040 -215.34279 -0.08134 -0.25198 0.17769
Local -3202.00661 -6399.26863 -2643.95844 -562.47649 1200.39616 867.57550
n-local -88.62462 -89.30002 -94.63774 1.22322 -4.23125 -3.21958
augment 13.97365 14.13423 15.47237 -0.36788 1.30000 0.71202
Kinetic 847.15358 839.94129 872.52871 -3.16041 15.03412 3.66169
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0650748 -3.0422264 -3.1505513 0.0918673 -0.2334440 -0.1203102
in kB -0.4092328 -0.4061822 -0.4206451 0.0122656 -0.0311682 -0.0160632
external PRESSURE = -0.4120200 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.374E+02 0.522E+02 0.138E+03 -.386E+02 -.522E+02 -.139E+03 0.128E+01 0.106E+00 0.568E+00 -.913E-04 0.244E-03 -.353E-03
-.242E+02 -.629E+02 0.128E+03 0.242E+02 0.627E+02 -.129E+03 0.227E-01 0.216E+00 0.244E+00 0.853E-04 0.263E-04 0.781E-04
-.445E+02 -.203E+03 -.118E+02 0.444E+02 0.204E+03 0.122E+02 0.157E+00 -.571E+00 -.459E+00 0.551E-03 0.809E-04 -.528E-03
0.140E+03 0.144E+03 -.953E+02 -.146E+03 -.147E+03 0.987E+02 0.545E+01 0.244E+01 -.340E+01 -.137E-03 -.131E-03 -.151E-04
-.200E+03 -.212E+02 0.547E+02 0.205E+03 0.253E+02 -.571E+02 -.467E+01 -.401E+01 0.246E+01 0.130E-03 0.502E-03 -.814E-04
0.160E+03 -.152E+03 0.362E+02 -.163E+03 0.158E+03 -.384E+02 0.343E+01 -.557E+01 0.226E+01 0.878E-04 -.736E-04 -.255E-03
0.286E+02 -.482E+01 0.754E+02 -.320E+02 0.378E+01 -.798E+02 0.339E+01 0.105E+01 0.438E+01 0.968E-05 0.152E-04 0.613E-04
0.224E+02 -.697E+02 0.245E+02 -.254E+02 0.741E+02 -.267E+02 0.302E+01 -.434E+01 0.218E+01 0.134E-03 -.348E-04 -.692E-04
-.448E+02 -.432E+02 -.472E+02 0.481E+02 0.444E+02 0.516E+02 -.338E+01 -.119E+01 -.439E+01 0.101E-03 0.520E-06 -.151E-03
-.474E+00 0.739E+02 -.403E+02 0.192E+01 -.788E+02 0.428E+02 -.143E+01 0.488E+01 -.252E+01 -.390E-04 0.480E-04 -.382E-04
0.427E+02 -.125E+02 -.650E+02 -.446E+02 0.161E+02 0.689E+02 0.192E+01 -.360E+01 -.390E+01 0.144E-04 -.590E-04 -.466E-04
0.668E+02 0.366E+02 0.315E+02 -.710E+02 -.376E+02 -.351E+02 0.410E+01 0.104E+01 0.364E+01 0.590E-04 0.110E-04 0.299E-04
0.431E+01 -.317E-02 0.274E+00 -.431E+01 0.281E-02 -.274E+00 0.781E-03 0.388E-03 -.134E-03 -.617E-05 0.174E-05 -.124E-05
-.636E+02 0.298E+02 0.595E+02 0.665E+02 -.324E+02 -.636E+02 -.289E+01 0.255E+01 0.406E+01 0.271E-06 0.529E-04 0.212E-04
-.771E+02 -.208E+02 -.436E+02 0.808E+02 0.225E+02 0.474E+02 -.375E+01 -.174E+01 -.382E+01 -.179E-05 0.613E-04 -.916E-04
0.859E+02 -.114E+02 -.481E+01 -.914E+02 0.107E+02 0.557E+01 0.552E+01 0.696E+00 -.747E+00 0.210E-04 -.117E-04 -.494E-04
0.901E+01 -.740E+02 -.323E+02 -.737E+01 0.787E+02 0.350E+02 -.162E+01 -.467E+01 -.269E+01 -.113E-04 -.572E-04 -.639E-04
0.219E+02 -.283E+02 0.699E+02 -.210E+02 0.290E+02 -.753E+02 -.930E+00 -.711E+00 0.544E+01 0.439E-04 -.256E-04 -.434E-04
-.101E+03 0.216E+03 -.778E+01 0.132E+03 -.232E+03 0.688E+01 -.311E+02 0.156E+02 0.941E+00 -.525E-03 -.246E-03 -.318E-03
-.163E+03 0.137E+03 -.779E+02 0.173E+03 -.157E+03 0.997E+02 -.100E+02 0.200E+02 -.218E+02 -.317E-04 0.691E-03 0.269E-03
0.129E+03 -.187E+02 -.146E+03 -.130E+03 0.732E+01 0.175E+03 0.165E+01 0.114E+02 -.296E+02 -.286E-03 -.202E-03 -.699E-03
-----------------------------------------------------------------------------------------------
0.299E+02 -.336E+02 0.471E+02 0.000E+00 0.675E-13 -.284E-13 -.299E+02 0.336E+02 -.471E+02 0.109E-03 0.894E-03 -.234E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.84642 9.29837 10.08916 0.049657 0.051663 -0.043762
7.49285 11.82321 9.07150 -0.033914 0.005085 -0.010745
7.57123 13.06315 9.56294 0.023963 -0.009637 0.017865
4.59252 7.34344 11.52120 0.022782 0.009381 0.013989
8.26212 10.65678 9.61359 0.018337 0.059579 0.044194
4.09766 11.44747 10.31132 -0.011330 -0.001350 0.002829
6.83195 11.60916 8.22273 -0.007469 0.012863 -0.007814
6.99461 13.89083 9.14587 0.008646 -0.002353 -0.020894
8.22542 13.29258 10.40921 -0.007834 0.006851 -0.004072
4.87058 6.39792 12.00745 0.010948 -0.005496 -0.008122
4.21955 8.04578 12.28298 -0.016093 0.000565 -0.004545
3.78704 7.14364 10.79645 -0.016300 -0.006473 -0.029800
24.63946 9.99745 9.69547 -0.000709 0.000303 0.001481
8.82394 10.15708 8.80503 0.002289 -0.007872 -0.030806
8.99227 11.00616 10.36362 -0.018447 -0.017988 -0.013323
3.01487 11.30830 10.45802 0.016107 0.003198 0.012310
4.41512 12.36148 10.83767 0.018644 -0.025189 -0.005786
4.29083 11.57755 9.23309 0.003303 -0.013606 0.013459
5.76224 7.85651 10.88030 -0.022106 -0.048479 0.042079
7.44831 9.67186 10.26147 0.003026 -0.035171 0.023554
4.78750 10.32223 10.85191 -0.043501 0.024126 0.007909
-----------------------------------------------------------------------------------
total drift: 0.006617 -0.005671 -0.045703
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1802134125 eV
energy without entropy= -112.1860113179 energy(sigma->0) = -112.18214605
d Force = 0.4772467E-03[ 0.383E-03, 0.572E-03] d Energy = 0.4727337E-03 0.451E-05
d Force = 0.3603937E+00[ 0.365E+00, 0.356E+00] d Ewald = 0.3603938E+00-0.103E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000473 1 .order -0.000477 -0.000572 -0.000383
(g-gl).g = 0.262E-02 g.g = 0.260E-02 gl.gl = 0.212E-02
g(Force) = 0.260E-02 g(Stress)= 0.000E+00 ortho =-0.364E-04
gamma = 1.23752
trial = 0.22340
opt step = 0.67725 (harmonic = 0.67725) maximal distance =0.01253286
next E = -112.180607 (d E = -0.00087)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 210( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.5298155E-02 (-0.7790189E-01)
number of electron 53.9999957 magnetization 1.9999999
augmentation part 2.4560834 magnetization 0.0420575
free energy = -0.112174908659E+03 energy without entropy= -0.112180706564E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 210( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3700650E-02 (-0.1587165E-02)
number of electron 53.9999957 magnetization 1.9999999
augmentation part 2.4567523 magnetization 0.0420293
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0111
1.0111
free energy = -0.112178609308E+03 energy without entropy= -0.112184407214E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 210( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1309813E-02 (-0.3741994E-04)
number of electron 53.9999957 magnetization 1.9999999
augmentation part 2.4566326 magnetization 0.0420572
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4989
0.8972 2.1006
free energy = -0.112179919121E+03 energy without entropy= -0.112185717026E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 210( 4) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.7229454E-03 (-0.2192968E-04)
number of electron 53.9999957 magnetization 1.9999999
augmentation part 2.4563084 magnetization 0.0420968
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3139
2.3214 0.9112 0.7089
free energy = -0.112179196176E+03 energy without entropy= -0.112184994081E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 210( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1236454E-02 (-0.4639872E-05)
number of electron 53.9999957 magnetization 1.9999999
augmentation part 2.4564050 magnetization 0.0420763
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2667
2.3933 1.0041 1.0041 0.6652
free energy = -0.112180432630E+03 energy without entropy= -0.112186230535E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 210( 6) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.8095474E-04 (-0.8882924E-06)
number of electron 53.9999957 magnetization 1.9999999
augmentation part 2.4565511 magnetization 0.0420645
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2414
2.4478 1.1922 1.1922 0.7095 0.6655
free energy = -0.112180513584E+03 energy without entropy= -0.112186311490E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 210( 7) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.5164252E-04 (-0.2254706E-06)
number of electron 53.9999957 magnetization 1.9999999
augmentation part 2.4565451 magnetization 0.0420641
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2282
2.4447 1.2970 1.2970 0.8439 0.8439 0.6429
free energy = -0.112180565227E+03 energy without entropy= -0.112186363132E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 210( 8) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1994426E-04 (-0.7888907E-07)
number of electron 53.9999957 magnetization 1.9999999
augmentation part 2.4565377 magnetization 0.0420647
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2575
2.5098 1.6374 1.1894 1.0653 1.0653 0.7093 0.6259
free energy = -0.112180585171E+03 energy without entropy= -0.112186383076E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 210( 9) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2646708E-04 (-0.3661166E-07)
number of electron 53.9999957 magnetization 1.9999999
augmentation part 2.4565296 magnetization 0.0420658
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2201
2.5333 1.5134 1.5134 0.9603 0.9603 0.9690 0.6275 0.6832
free energy = -0.112180611638E+03 energy without entropy= -0.112186409543E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 210( 10) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1008228E-04 (-0.1178350E-07)
number of electron 53.9999957 magnetization 1.9999999
augmentation part 2.4565217 magnetization 0.0420660
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2874
2.5521 1.7943 1.7943 1.1001 1.1001 1.1197 0.8338 0.6271 0.6653
free energy = -0.112180621720E+03 energy without entropy= -0.112186419626E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 210( 11) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.4453668E-05 (-0.9138104E-08)
number of electron 53.9999957 magnetization 1.9999999
augmentation part 2.4565217 magnetization 0.0420660
free energy = -0.112180626174E+03 energy without entropy= -0.112186424079E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9791 2 -59.0157 3 -58.8356 4 -59.4867 5 -59.9599
6 -59.6777 7 -42.2412 8 -42.2292 9 -42.1932 10 -41.7647
11 -41.6884 12 -41.7718 13 -17.7481 14 -41.9839 15 -41.9963
16 -41.9009 17 -41.8792 18 -41.9961 19 -80.3705 20 -80.5005
21 -80.5209
E-fermi : -4.2491 XC(G=0): -0.2637 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5752 1.00000
2 -25.0261 1.00000
3 -24.8665 1.00000
4 -19.5719 1.00000
5 -17.1998 1.00000
6 -16.7840 1.00000
7 -16.5287 1.00000
8 -14.2779 1.00000
9 -12.9747 1.00000
10 -12.1289 1.00000
11 -11.8605 1.00000
12 -11.5024 1.00000
13 -11.0284 1.00000
14 -10.9391 1.00000
15 -10.8242 1.00000
16 -10.5247 1.00000
17 -10.3260 1.00000
18 -9.9856 1.00000
19 -9.1948 1.00000
20 -8.3159 1.00000
21 -7.5694 1.00000
22 -7.5331 1.00000
23 -7.4489 1.00000
24 -7.2605 1.00000
25 -6.8572 1.00000
26 -6.6457 1.00000
27 -6.4902 1.00000
28 -4.4175 1.00000
29 -1.4002 -0.00000
30 -0.5303 -0.00000
31 -0.2783 -0.00000
32 -0.1776 -0.00000
33 -0.0403 -0.00000
34 0.0296 -0.00000
35 0.1770 -0.00000
36 0.2072 -0.00000
37 0.2392 -0.00000
38 0.2896 -0.00000
39 0.3226 -0.00000
40 0.3643 -0.00000
41 0.3679 -0.00000
42 0.3927 -0.00000
43 0.4181 -0.00000
44 0.4716 -0.00000
45 0.5023 -0.00000
46 0.5266 -0.00000
47 0.5583 -0.00000
48 0.5857 -0.00000
49 0.6196 -0.00000
50 0.6494 -0.00000
51 0.6680 -0.00000
52 0.6894 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4595 1.00000
2 -24.9050 1.00000
3 -24.7629 1.00000
4 -19.5588 1.00000
5 -17.1635 1.00000
6 -16.7562 1.00000
7 -16.5011 1.00000
8 -14.2360 1.00000
9 -12.8954 1.00000
10 -12.0732 1.00000
11 -11.8229 1.00000
12 -11.4385 1.00000
13 -10.9627 1.00000
14 -10.8933 1.00000
15 -10.7989 1.00000
16 -10.4952 1.00000
17 -10.3054 1.00000
18 -9.9655 1.00000
19 -9.1259 1.00000
20 -8.0343 1.00000
21 -7.4718 1.00000
22 -7.3226 1.00000
23 -7.1810 1.00000
24 -6.8064 1.00000
25 -6.5518 1.00000
26 -6.4305 1.00000
27 -2.7640 -0.00000
28 -1.3372 -0.00000
29 -0.4651 -0.00000
30 -0.2073 -0.00000
31 -0.1342 -0.00000
32 0.0638 -0.00000
33 0.1194 -0.00000
34 0.2106 -0.00000
35 0.2896 -0.00000
36 0.2995 -0.00000
37 0.3744 -0.00000
38 0.4136 -0.00000
39 0.4627 -0.00000
40 0.4768 -0.00000
41 0.4915 -0.00000
42 0.5185 -0.00000
43 0.5260 -0.00000
44 0.5531 -0.00000
45 0.5766 -0.00000
46 0.6430 -0.00000
47 0.6613 -0.00000
48 0.6799 -0.00000
49 0.7128 -0.00000
50 0.7344 -0.00000
51 0.7588 -0.00000
52 0.7876 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.681 27.466 -0.001 -0.003 0.002 -0.001 -0.005 0.003
27.466 38.335 -0.001 -0.004 0.002 -0.001 -0.007 0.005
-0.001 -0.001 4.364 -0.000 -0.000 8.142 -0.000 -0.001
-0.003 -0.004 -0.000 4.368 0.001 -0.000 8.150 0.003
0.002 0.002 -0.000 0.001 4.364 -0.001 0.003 8.141
-0.001 -0.001 8.142 -0.000 -0.001 15.200 -0.000 -0.001
-0.005 -0.007 -0.000 8.150 0.003 -0.000 15.214 0.005
0.003 0.005 -0.001 0.003 8.141 -0.001 0.005 15.199
pseudopotential strength for first ion, spin component: 2
19.611 27.369 0.001 0.021 0.008 0.001 0.039 0.015
27.369 38.200 0.001 0.029 0.011 0.002 0.054 0.020
0.001 0.001 4.340 -0.001 -0.001 8.097 -0.002 -0.002
0.021 0.029 -0.001 4.328 -0.003 -0.002 8.076 -0.006
0.008 0.011 -0.001 -0.003 4.340 -0.002 -0.006 8.098
0.001 0.002 8.097 -0.002 -0.002 15.115 -0.003 -0.003
0.039 0.054 -0.002 8.076 -0.006 -0.003 15.078 -0.010
0.015 0.020 -0.002 -0.006 8.098 -0.003 -0.010 15.117
total augmentation occupancy for first ion, spin component: 1
10.212 -5.340 -0.107 2.978 0.794 0.051 -1.074 -0.285
-5.340 3.115 0.080 -1.997 -0.553 -0.036 0.634 0.173
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2.978 -1.997 -0.374 3.040 -0.623 0.139 -0.791 0.251
0.794 -0.553 -0.251 -0.623 5.562 0.112 0.252 -1.823
0.051 -0.036 -1.699 0.139 0.112 0.573 -0.051 -0.045
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total augmentation occupancy for first ion, spin component: 2
0.600 -0.407 0.011 0.041 0.008 -0.002 0.022 0.006
-0.407 0.378 -0.020 -0.312 -0.079 0.002 0.016 0.005
0.011 -0.020 0.110 0.018 0.005 -0.045 0.001 0.001
0.041 -0.312 0.018 0.639 0.136 0.002 -0.063 -0.005
0.008 -0.079 0.005 0.136 0.148 0.001 -0.004 -0.051
-0.002 0.002 -0.045 0.002 0.001 0.017 -0.001 -0.001
0.022 0.016 0.001 -0.063 -0.004 -0.001 0.009 -0.002
0.006 0.005 0.001 -0.005 -0.051 -0.001 -0.002 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1024.95538 2708.03301 584.25186 295.38260 -675.83206 -462.60760
Hartree 1615.35616 3139.12849 1473.58832 272.86732 -538.55637 -401.24692
E(xc) -214.79328 -214.12731 -215.32680 -0.07726 -0.25585 0.18032
Local -3201.98928 -6401.76333 -2640.06540 -565.72493 1202.18255 862.46846
n-local -88.59055 -89.24981 -94.58051 1.22959 -4.21825 -3.20667
augment 13.97697 14.12828 15.46930 -0.36958 1.30144 0.71053
Kinetic 847.04119 839.75654 872.45966 -3.25370 15.08805 3.56850
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0992704 -3.1499717 -3.2594255 0.0540456 -0.2904931 -0.1333745
in kB -0.4137984 -0.4205678 -0.4351815 0.0072159 -0.0387851 -0.0178075
external PRESSURE = -0.4231825 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.372E+02 0.522E+02 0.139E+03 -.384E+02 -.523E+02 -.139E+03 0.123E+01 0.864E-01 0.565E+00 0.848E-04 0.151E-03 -.231E-03
-.239E+02 -.629E+02 0.128E+03 0.238E+02 0.628E+02 -.129E+03 0.108E-01 0.231E+00 0.276E+00 0.201E-03 0.155E-03 -.171E-03
-.446E+02 -.203E+03 -.115E+02 0.444E+02 0.204E+03 0.119E+02 0.186E+00 -.600E+00 -.493E+00 0.339E-03 0.858E-04 -.223E-03
0.140E+03 0.145E+03 -.952E+02 -.146E+03 -.147E+03 0.986E+02 0.542E+01 0.243E+01 -.340E+01 0.274E-03 0.194E-03 -.261E-03
-.200E+03 -.210E+02 0.544E+02 0.205E+03 0.250E+02 -.568E+02 -.466E+01 -.402E+01 0.244E+01 0.248E-03 0.244E-03 -.253E-03
0.160E+03 -.153E+03 0.361E+02 -.163E+03 0.158E+03 -.383E+02 0.341E+01 -.559E+01 0.225E+01 0.287E-03 -.180E-03 -.165E-03
0.289E+02 -.475E+01 0.752E+02 -.323E+02 0.370E+01 -.796E+02 0.341E+01 0.106E+01 0.436E+01 0.390E-04 0.242E-04 -.125E-04
0.223E+02 -.697E+02 0.248E+02 -.253E+02 0.741E+02 -.270E+02 0.301E+01 -.434E+01 0.221E+01 0.965E-04 -.125E-04 -.509E-04
-.451E+02 -.433E+02 -.468E+02 0.484E+02 0.445E+02 0.512E+02 -.341E+01 -.120E+01 -.436E+01 0.874E-04 0.128E-04 -.911E-04
-.464E+00 0.738E+02 -.404E+02 0.189E+01 -.786E+02 0.429E+02 -.142E+01 0.486E+01 -.252E+01 0.502E-04 -.309E-04 -.104E-04
0.428E+02 -.124E+02 -.649E+02 -.447E+02 0.160E+02 0.687E+02 0.192E+01 -.359E+01 -.388E+01 0.144E-04 0.689E-04 -.639E-05
0.667E+02 0.367E+02 0.314E+02 -.707E+02 -.377E+02 -.350E+02 0.408E+01 0.105E+01 0.361E+01 0.732E-05 0.250E-04 -.887E-04
0.431E+01 -.342E-02 0.273E+00 -.431E+01 0.306E-02 -.274E+00 0.763E-03 0.385E-03 -.140E-03 -.161E-04 0.287E-05 -.313E-05
-.635E+02 0.299E+02 0.594E+02 0.664E+02 -.325E+02 -.635E+02 -.288E+01 0.256E+01 0.405E+01 0.253E-04 0.505E-04 -.165E-04
-.770E+02 -.209E+02 -.437E+02 0.808E+02 0.226E+02 0.475E+02 -.375E+01 -.174E+01 -.383E+01 0.546E-04 0.691E-04 -.713E-04
0.859E+02 -.117E+02 -.514E+01 -.914E+02 0.110E+02 0.592E+01 0.552E+01 0.672E+00 -.773E+00 0.564E-04 -.786E-05 -.438E-04
0.871E+01 -.740E+02 -.322E+02 -.705E+01 0.787E+02 0.348E+02 -.165E+01 -.467E+01 -.267E+01 0.533E-04 -.339E-04 -.616E-04
0.221E+02 -.282E+02 0.699E+02 -.212E+02 0.289E+02 -.754E+02 -.905E+00 -.702E+00 0.545E+01 0.663E-04 -.172E-04 -.565E-04
-.101E+03 0.216E+03 -.729E+01 0.132E+03 -.232E+03 0.633E+01 -.311E+02 0.156E+02 0.996E+00 0.462E-03 0.344E-03 -.582E-03
-.163E+03 0.136E+03 -.791E+02 0.173E+03 -.155E+03 0.101E+03 -.101E+02 0.198E+02 -.219E+02 0.226E-03 0.174E-03 -.489E-03
0.129E+03 -.180E+02 -.145E+03 -.131E+03 0.652E+01 0.175E+03 0.175E+01 0.115E+02 -.296E+02 0.204E-03 0.185E-03 -.298E-03
-----------------------------------------------------------------------------------------------
0.299E+02 -.334E+02 0.472E+02 0.568E-13 -.586E-13 -.853E-13 -.299E+02 0.334E+02 -.472E+02 0.286E-02 0.150E-02 -.319E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.84622 9.29772 10.08867 0.052522 0.050494 -0.032593
7.49162 11.82339 9.07275 -0.047618 0.089900 0.023753
7.57388 13.06599 9.56057 0.041657 -0.090401 -0.017478
4.59366 7.34137 11.51909 -0.045160 -0.021403 0.021743
8.26071 10.65956 9.61739 0.010729 -0.016084 0.027642
4.09783 11.44689 10.31145 -0.024942 0.015869 0.005488
6.82605 11.60759 8.22780 0.002425 0.013485 -0.003672
6.99986 13.89281 9.13989 -0.005204 0.015509 -0.019472
8.23382 13.29665 10.40225 -0.018266 0.008429 -0.006279
4.87140 6.39563 12.00829 0.007041 0.032751 -0.030467
4.21761 8.04461 12.28037 0.002531 -0.019942 -0.031810
3.78630 7.13853 10.79372 0.038726 0.007663 0.010388
24.63923 9.99764 9.69561 -0.000687 0.000391 0.001397
8.82194 10.15679 8.80895 -0.006769 0.008098 -0.006163
8.99014 11.00920 10.36714 -0.007107 -0.011092 -0.008945
3.01515 11.31240 10.46322 0.015150 0.004257 0.011448
4.42101 12.36054 10.83522 0.018674 -0.026887 -0.007649
4.28623 11.57509 9.23232 0.005717 -0.013442 0.007079
5.76266 7.85464 10.87818 -0.030716 -0.046296 0.042370
7.44667 9.67413 10.26808 0.024953 -0.005154 0.000430
4.78454 10.31979 10.85003 -0.033656 0.003853 0.012790
-----------------------------------------------------------------------------------
total drift: 0.005869 -0.007573 -0.043966
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1806261741 eV
energy without entropy= -112.1864240795 energy(sigma->0) = -112.18255881
d Force = 0.4017480E-03[ 0.254E-04, 0.778E-03] d Energy = 0.4127616E-03-0.110E-04
d Force = 0.7602723E+00[ 0.779E+00, 0.741E+00] d Ewald = 0.7602737E+00-0.143E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 211( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.2645850E-02 (-0.2698086E-01)
number of electron 53.9999956 magnetization 1.9999999
augmentation part 2.4562809 magnetization 0.0421268
free energy = -0.112177975871E+03 energy without entropy= -0.112183773776E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 211( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1937344E-02 (-0.5619506E-03)
number of electron 53.9999956 magnetization 1.9999999
augmentation part 2.4563042 magnetization 0.0421553
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0255
1.0255
free energy = -0.112179913215E+03 energy without entropy= -0.112185711120E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 211( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.7660409E-03 (-0.1254872E-04)
number of electron 53.9999956 magnetization 1.9999999
augmentation part 2.4563138 magnetization 0.0421571
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4638
0.9027 2.0249
free energy = -0.112180679256E+03 energy without entropy= -0.112186477161E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 211( 4) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.4589573E-03 (-0.8833244E-05)
number of electron 53.9999956 magnetization 1.9999999
augmentation part 2.4562370 magnetization 0.0421849
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3049
2.2945 0.9210 0.6991
free energy = -0.112180220299E+03 energy without entropy= -0.112186018204E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 211( 5) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.7831871E-03 (-0.1572270E-05)
number of electron 53.9999956 magnetization 1.9999999
augmentation part 2.4562461 magnetization 0.0421786
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2800
2.3981 1.0324 1.0324 0.6572
free energy = -0.112181003486E+03 energy without entropy= -0.112186801391E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 211( 6) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3687966E-05 (-0.6291028E-06)
number of electron 53.9999956 magnetization 1.9999999
augmentation part 2.4562461 magnetization 0.0421786
free energy = -0.112181007174E+03 energy without entropy= -0.112186805079E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9827 2 -59.0166 3 -58.8365 4 -59.4818 5 -59.9618
6 -59.6755 7 -42.2443 8 -42.2176 9 -42.1966 10 -41.7615
11 -41.6849 12 -41.7636 13 -16.3506 14 -41.9804 15 -42.0067
16 -41.9047 17 -41.8806 18 -41.9967 19 -80.3631 20 -80.5049
21 -80.5196
E-fermi : -4.2555 XC(G=0): -0.2650 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5723 1.00000
2 -25.0267 1.00000
3 -24.8609 1.00000
4 -19.5799 1.00000
5 -17.1979 1.00000
6 -16.7831 1.00000
7 -16.5234 1.00000
8 -14.2770 1.00000
9 -12.9737 1.00000
10 -12.1285 1.00000
11 -11.8577 1.00000
12 -11.5017 1.00000
13 -11.0269 1.00000
14 -10.9394 1.00000
15 -10.8261 1.00000
16 -10.5206 1.00000
17 -10.3229 1.00000
18 -9.9872 1.00000
19 -9.1985 1.00000
20 -8.3165 1.00000
21 -7.5673 1.00000
22 -7.5329 1.00000
23 -7.4498 1.00000
24 -7.2548 1.00000
25 -6.8600 1.00000
26 -6.6449 1.00000
27 -6.4907 1.00000
28 -4.4239 1.00000
29 -1.3932 -0.00000
30 -0.5295 -0.00000
31 -0.2781 -0.00000
32 -0.1755 -0.00000
33 -0.0404 -0.00000
34 0.0325 -0.00000
35 0.1778 -0.00000
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39 0.3257 -0.00000
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45 0.5040 -0.00000
46 0.5261 -0.00000
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48 0.5899 -0.00000
49 0.6197 -0.00000
50 0.6481 -0.00000
51 0.6660 -0.00000
52 0.6846 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4563 1.00000
2 -24.9055 1.00000
3 -24.7573 1.00000
4 -19.5667 1.00000
5 -17.1615 1.00000
6 -16.7554 1.00000
7 -16.4956 1.00000
8 -14.2352 1.00000
9 -12.8943 1.00000
10 -12.0728 1.00000
11 -11.8200 1.00000
12 -11.4377 1.00000
13 -10.9630 1.00000
14 -10.8921 1.00000
15 -10.8008 1.00000
16 -10.4910 1.00000
17 -10.3022 1.00000
18 -9.9669 1.00000
19 -9.1294 1.00000
20 -8.0348 1.00000
21 -7.4680 1.00000
22 -7.3249 1.00000
23 -7.1753 1.00000
24 -6.8111 1.00000
25 -6.5483 1.00000
26 -6.4311 1.00000
27 -2.7715 -0.00000
28 -1.3306 -0.00000
29 -0.4637 -0.00000
30 -0.2027 -0.00000
31 -0.1350 -0.00000
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34 0.2101 -0.00000
35 0.2841 -0.00000
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38 0.4187 -0.00000
39 0.4613 -0.00000
40 0.4751 -0.00000
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47 0.6601 -0.00000
48 0.6784 -0.00000
49 0.7091 -0.00000
50 0.7330 -0.00000
51 0.7569 -0.00000
52 0.7850 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.681 27.466 -0.001 -0.003 0.002 -0.001 -0.005 0.003
27.466 38.335 -0.001 -0.004 0.002 -0.001 -0.007 0.005
-0.001 -0.001 4.364 -0.000 -0.000 8.142 -0.000 -0.001
-0.003 -0.004 -0.000 4.368 0.001 -0.000 8.150 0.003
0.002 0.002 -0.000 0.001 4.364 -0.001 0.003 8.141
-0.001 -0.001 8.142 -0.000 -0.001 15.199 -0.000 -0.001
-0.005 -0.007 -0.000 8.150 0.003 -0.000 15.214 0.005
0.003 0.005 -0.001 0.003 8.141 -0.001 0.005 15.199
pseudopotential strength for first ion, spin component: 2
19.611 27.369 0.001 0.021 0.008 0.001 0.038 0.014
27.369 38.201 0.001 0.029 0.011 0.002 0.053 0.020
0.001 0.001 4.340 -0.001 -0.001 8.096 -0.002 -0.002
0.021 0.029 -0.001 4.328 -0.003 -0.002 8.076 -0.006
0.008 0.011 -0.001 -0.003 4.340 -0.002 -0.006 8.097
0.001 0.002 8.096 -0.002 -0.002 15.115 -0.003 -0.003
0.038 0.053 -0.002 8.076 -0.006 -0.003 15.078 -0.010
0.014 0.020 -0.002 -0.006 8.097 -0.003 -0.010 15.117
total augmentation occupancy for first ion, spin component: 1
10.185 -5.323 -0.093 2.970 0.800 0.045 -1.071 -0.287
-5.323 3.106 0.072 -1.992 -0.556 -0.033 0.632 0.175
-0.093 0.072 5.228 -0.366 -0.245 -1.689 0.136 0.110
2.970 -1.992 -0.366 3.030 -0.614 0.136 -0.787 0.247
0.800 -0.556 -0.245 -0.614 5.564 0.110 0.248 -1.823
0.045 -0.033 -1.689 0.136 0.110 0.569 -0.050 -0.044
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total augmentation occupancy for first ion, spin component: 2
0.599 -0.407 0.011 0.041 0.009 -0.002 0.022 0.005
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0.009 -0.079 0.005 0.136 0.148 0.001 -0.004 -0.051
-0.002 0.002 -0.044 0.002 0.001 0.017 -0.001 -0.001
0.022 0.016 0.001 -0.063 -0.004 -0.001 0.009 -0.002
0.005 0.005 0.001 -0.005 -0.051 -0.001 -0.002 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1025.22432 2708.56732 582.90358 296.96594 -676.04963 -460.82776
Hartree 1615.33837 3139.57696 1472.64456 273.64889 -538.94561 -400.01953
E(xc) -214.79141 -214.12171 -215.32694 -0.07427 -0.25777 0.18143
Local -3202.22843 -6402.68725 -2637.82295 -567.96456 1202.86531 859.50438
n-local -88.57386 -89.28415 -94.57397 1.23342 -4.19698 -3.19173
augment 13.97353 14.12463 15.46491 -0.37116 1.30022 0.70990
Kinetic 847.03247 839.75322 872.46901 -3.33967 15.08354 3.51012
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0808721 -3.1268291 -3.2976469 0.0985891 -0.2009105 -0.1331925
in kB -0.4113419 -0.4174779 -0.4402846 0.0131631 -0.0268245 -0.0177832
external PRESSURE = -0.4230348 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.371E+02 0.525E+02 0.139E+03 -.383E+02 -.525E+02 -.139E+03 0.117E+01 0.163E-01 0.617E+00 -.448E-03 0.919E-03 -.110E-02
-.235E+02 -.625E+02 0.128E+03 0.235E+02 0.622E+02 -.129E+03 0.212E-01 0.186E+00 0.281E+00 0.602E-03 0.260E-02 0.111E-02
-.448E+02 -.203E+03 -.114E+02 0.446E+02 0.204E+03 0.119E+02 0.175E+00 -.550E+00 -.505E+00 0.332E-02 -.871E-03 -.248E-02
0.140E+03 0.145E+03 -.952E+02 -.146E+03 -.147E+03 0.986E+02 0.541E+01 0.243E+01 -.340E+01 0.199E-02 0.268E-03 -.199E-02
-.200E+03 -.210E+02 0.543E+02 0.205E+03 0.250E+02 -.568E+02 -.467E+01 -.404E+01 0.243E+01 0.202E-02 0.331E-02 0.299E-03
0.160E+03 -.153E+03 0.360E+02 -.163E+03 0.158E+03 -.383E+02 0.341E+01 -.559E+01 0.224E+01 0.942E-03 -.100E-03 -.348E-03
0.290E+02 -.466E+01 0.751E+02 -.324E+02 0.361E+01 -.795E+02 0.342E+01 0.107E+01 0.434E+01 0.916E-04 0.257E-03 0.159E-03
0.222E+02 -.697E+02 0.249E+02 -.252E+02 0.740E+02 -.271E+02 0.300E+01 -.433E+01 0.221E+01 0.696E-03 -.294E-03 -.266E-03
-.452E+02 -.434E+02 -.467E+02 0.486E+02 0.446E+02 0.510E+02 -.342E+01 -.121E+01 -.435E+01 0.406E-03 -.172E-03 -.636E-03
-.499E+00 0.738E+02 -.404E+02 0.193E+01 -.786E+02 0.429E+02 -.142E+01 0.485E+01 -.253E+01 0.221E-03 -.734E-05 -.225E-03
0.428E+02 -.124E+02 -.648E+02 -.448E+02 0.160E+02 0.687E+02 0.193E+01 -.359E+01 -.387E+01 0.145E-03 0.245E-03 -.645E-04
0.666E+02 0.367E+02 0.314E+02 -.706E+02 -.378E+02 -.350E+02 0.407E+01 0.105E+01 0.361E+01 0.169E-03 0.861E-04 -.367E-03
0.431E+01 -.358E-02 0.273E+00 -.431E+01 0.321E-02 -.274E+00 0.748E-03 0.388E-03 -.137E-03 -.375E-04 0.114E-04 -.624E-05
-.634E+02 0.300E+02 0.594E+02 0.663E+02 -.325E+02 -.634E+02 -.287E+01 0.256E+01 0.404E+01 0.355E-03 0.251E-03 -.131E-03
-.770E+02 -.209E+02 -.437E+02 0.808E+02 0.227E+02 0.475E+02 -.376E+01 -.175E+01 -.384E+01 0.154E-03 0.429E-03 -.150E-03
0.859E+02 -.118E+02 -.533E+01 -.914E+02 0.112E+02 0.613E+01 0.553E+01 0.662E+00 -.790E+00 0.282E-03 0.364E-04 -.157E-03
0.851E+01 -.741E+02 -.321E+02 -.682E+01 0.787E+02 0.348E+02 -.167E+01 -.467E+01 -.267E+01 0.121E-03 -.168E-03 -.173E-03
0.222E+02 -.281E+02 0.700E+02 -.213E+02 0.288E+02 -.754E+02 -.894E+00 -.694E+00 0.545E+01 0.283E-03 -.228E-04 -.692E-04
-.101E+03 0.216E+03 -.693E+01 0.132E+03 -.232E+03 0.591E+01 -.312E+02 0.156E+02 0.103E+01 0.230E-03 -.313E-02 -.188E-02
-.163E+03 0.135E+03 -.799E+02 0.173E+03 -.155E+03 0.102E+03 -.101E+02 0.198E+02 -.220E+02 0.288E-03 0.398E-02 0.451E-02
0.130E+03 -.175E+02 -.145E+03 -.132E+03 0.586E+01 0.174E+03 0.183E+01 0.116E+02 -.295E+02 -.298E-02 0.728E-03 -.271E-02
-----------------------------------------------------------------------------------------------
0.300E+02 -.334E+02 0.472E+02 0.000E+00 -.533E-14 -.853E-13 -.300E+02 0.333E+02 -.473E+02 0.885E-02 0.836E-02 -.666E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.84691 9.29812 10.08790 0.022731 0.008490 0.010974
7.49021 11.82485 9.07381 -0.032025 -0.034580 0.006320
7.57599 13.06621 9.55898 0.018175 0.046456 -0.012140
4.59361 7.33989 11.51824 -0.057917 -0.022880 0.011386
8.26008 10.66087 9.61993 -0.016829 -0.033102 -0.009997
4.09755 11.44680 10.31161 -0.015239 0.013460 -0.001673
6.82278 11.60692 8.23057 0.007443 0.019473 0.002086
7.00272 13.89416 9.13625 0.013764 -0.011405 -0.000144
8.23824 13.29905 10.39826 -0.018923 0.002846 -0.005511
4.87196 6.39485 12.00829 0.004458 0.030195 -0.028006
4.21657 8.04365 12.27844 0.001219 -0.019345 -0.028846
3.78647 7.13579 10.79235 0.046218 0.008599 0.018896
24.63909 9.99775 9.69572 -0.000630 0.000432 0.001338
8.82072 10.15675 8.81105 -0.013250 0.019866 0.009192
8.98884 11.01074 10.36897 0.009627 -0.002748 0.004444
3.01553 11.31476 10.46631 -0.001586 0.005681 0.012039
4.42459 12.35961 10.83373 0.019185 -0.015258 -0.003463
4.28374 11.57352 9.23200 0.004138 -0.011401 0.003461
5.76243 7.85289 10.87763 -0.017090 0.003519 0.009916
7.44613 9.67532 10.27178 0.040703 0.010491 -0.007221
4.78237 10.31847 10.84917 -0.014172 -0.018789 0.006949
-----------------------------------------------------------------------------------
total drift: 0.004645 -0.008426 -0.042394
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1810071737 eV
energy without entropy= -112.1868050791 energy(sigma->0) = -112.18293981
d Force = 0.4586757E-03[ 0.176E-03, 0.741E-03] d Energy = 0.3809996E-03 0.777E-04
d Force = 0.5450468E+00[ 0.551E+00, 0.539E+00] d Ewald = 0.5450445E+00 0.235E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000381 1 .order -0.000459 -0.000741 -0.000176
(g-gl).g = 0.210E-02 g.g = 0.231E-02 gl.gl = 0.260E-02
g(Force) = 0.231E-02 g(Stress)= 0.000E+00 ortho = 0.561E-04
gamma = 0.80823
trial = 0.31417
opt step = 0.41224 (harmonic = 0.41224) maximal distance =0.00580246
next E = -112.181112 (d E = -0.00049)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 212( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.7181587E-03 (-0.2628807E-02)
number of electron 53.9999956 magnetization 1.9999999
augmentation part 2.4561862 magnetization 0.0421952
free energy = -0.112180285327E+03 energy without entropy= -0.112186083232E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 212( 2) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.5022499E-03 (-0.5511721E-04)
number of electron 53.9999955 magnetization 1.9999999
augmentation part 2.4561780 magnetization 0.0422013
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0287
1.0287
free energy = -0.112180787577E+03 energy without entropy= -0.112186585482E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 212( 3) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.2107042E-03 (-0.1259852E-05)
number of electron 53.9999955 magnetization 1.9999999
augmentation part 2.4561919 magnetization 0.0422046
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5017
0.8936 2.1098
free energy = -0.112180998281E+03 energy without entropy= -0.112186796187E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 212( 4) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) : 0.1367512E-03 (-0.1014897E-05)
number of electron 53.9999955 magnetization 1.9999999
augmentation part 2.4561801 magnetization 0.0422137
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3187
2.3421 0.9372 0.6767
free energy = -0.112180861530E+03 energy without entropy= -0.112186659435E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 212( 5) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2357613E-03 (-0.2698901E-06)
number of electron 53.9999955 magnetization 1.9999999
augmentation part 2.4561784 magnetization 0.0422117
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2941
2.3729 1.0784 1.0784 0.6467
free energy = -0.112181097291E+03 energy without entropy= -0.112186895197E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 212( 6) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) : 0.1042752E-04 (-0.5985126E-07)
number of electron 53.9999955 magnetization 1.9999999
augmentation part 2.4561774 magnetization 0.0422109
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3313
2.4889 1.3872 1.3872 0.7539 0.6394
free energy = -0.112181086864E+03 energy without entropy= -0.112186884769E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 212( 7) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.1527588E-04 (-0.3059771E-07)
number of electron 53.9999955 magnetization 1.9999999
augmentation part 2.4561758 magnetization 0.0422110
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2372
2.4801 1.3769 1.3769 0.7774 0.7774 0.6346
free energy = -0.112181102140E+03 energy without entropy= -0.112186900045E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 212( 8) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1153902E-05 (-0.7025201E-08)
number of electron 53.9999955 magnetization 1.9999999
augmentation part 2.4561758 magnetization 0.0422110
free energy = -0.112181103294E+03 energy without entropy= -0.112186901199E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9837 2 -59.0177 3 -58.8376 4 -59.4797 5 -59.9629
6 -59.6749 7 -42.2459 8 -42.2146 9 -42.1985 10 -41.7595
11 -41.6826 12 -41.7602 13 -17.4534 14 -41.9799 15 -42.0112
16 -41.9060 17 -41.8811 18 -41.9970 19 -80.3613 20 -80.5050
21 -80.5195
E-fermi : -4.2575 XC(G=0): -0.2637 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5713 1.00000
2 -25.0268 1.00000
3 -24.8592 1.00000
4 -19.5831 1.00000
5 -17.1974 1.00000
6 -16.7830 1.00000
7 -16.5214 1.00000
8 -14.2772 1.00000
9 -12.9735 1.00000
10 -12.1286 1.00000
11 -11.8571 1.00000
12 -11.5016 1.00000
13 -11.0266 1.00000
14 -10.9396 1.00000
15 -10.8267 1.00000
16 -10.5189 1.00000
17 -10.3216 1.00000
18 -9.9882 1.00000
19 -9.2000 1.00000
20 -8.3168 1.00000
21 -7.5666 1.00000
22 -7.5328 1.00000
23 -7.4501 1.00000
24 -7.2528 1.00000
25 -6.8613 1.00000
26 -6.6446 1.00000
27 -6.4907 1.00000
28 -4.4259 1.00000
29 -1.3916 -0.00000
30 -0.5301 -0.00000
31 -0.2766 -0.00000
32 -0.1784 -0.00000
33 -0.0433 -0.00000
34 0.0313 -0.00000
35 0.1786 -0.00000
36 0.2077 -0.00000
37 0.2392 -0.00000
38 0.2894 -0.00000
39 0.3237 -0.00000
40 0.3666 -0.00000
41 0.3694 -0.00000
42 0.3935 -0.00000
43 0.4186 -0.00000
44 0.4709 -0.00000
45 0.5032 -0.00000
46 0.5265 -0.00000
47 0.5596 -0.00000
48 0.5910 -0.00000
49 0.6167 -0.00000
50 0.6514 -0.00000
51 0.6676 -0.00000
52 0.6878 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4552 1.00000
2 -24.9056 1.00000
3 -24.7555 1.00000
4 -19.5700 1.00000
5 -17.1610 1.00000
6 -16.7552 1.00000
7 -16.4936 1.00000
8 -14.2354 1.00000
9 -12.8941 1.00000
10 -12.0729 1.00000
11 -11.8193 1.00000
12 -11.4375 1.00000
13 -10.9633 1.00000
14 -10.8916 1.00000
15 -10.8014 1.00000
16 -10.4893 1.00000
17 -10.3009 1.00000
18 -9.9679 1.00000
19 -9.1309 1.00000
20 -8.0351 1.00000
21 -7.4667 1.00000
22 -7.3257 1.00000
23 -7.1734 1.00000
24 -6.8130 1.00000
25 -6.5472 1.00000
26 -6.4312 1.00000
27 -2.7737 -0.00000
28 -1.3292 -0.00000
29 -0.4658 -0.00000
30 -0.2046 -0.00000
31 -0.1359 -0.00000
32 0.0607 -0.00000
33 0.1178 -0.00000
34 0.2123 -0.00000
35 0.2857 -0.00000
36 0.3012 -0.00000
37 0.3726 -0.00000
38 0.4158 -0.00000
39 0.4621 -0.00000
40 0.4759 -0.00000
41 0.4894 -0.00000
42 0.5177 -0.00000
43 0.5229 -0.00000
44 0.5492 -0.00000
45 0.5761 -0.00000
46 0.6455 -0.00000
47 0.6595 -0.00000
48 0.6783 -0.00000
49 0.7122 -0.00000
50 0.7358 -0.00000
51 0.7567 -0.00000
52 0.7859 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.681 27.466 -0.000 -0.003 0.002 -0.001 -0.005 0.003
27.466 38.335 -0.001 -0.004 0.002 -0.001 -0.007 0.005
-0.000 -0.001 4.364 -0.000 -0.000 8.142 -0.000 -0.001
-0.003 -0.004 -0.000 4.368 0.001 -0.000 8.150 0.003
0.002 0.002 -0.000 0.001 4.364 -0.001 0.003 8.141
-0.001 -0.001 8.142 -0.000 -0.001 15.199 -0.000 -0.001
-0.005 -0.007 -0.000 8.150 0.003 -0.000 15.214 0.005
0.003 0.005 -0.001 0.003 8.141 -0.001 0.005 15.199
pseudopotential strength for first ion, spin component: 2
19.611 27.369 0.001 0.021 0.008 0.001 0.038 0.014
27.369 38.201 0.001 0.028 0.011 0.002 0.053 0.020
0.001 0.001 4.340 -0.001 -0.001 8.096 -0.001 -0.002
0.021 0.028 -0.001 4.328 -0.003 -0.001 8.076 -0.006
0.008 0.011 -0.001 -0.003 4.340 -0.002 -0.006 8.097
0.001 0.002 8.096 -0.001 -0.002 15.115 -0.003 -0.003
0.038 0.053 -0.001 8.076 -0.006 -0.003 15.078 -0.010
0.014 0.020 -0.002 -0.006 8.097 -0.003 -0.010 15.117
total augmentation occupancy for first ion, spin component: 1
10.176 -5.318 -0.088 2.967 0.802 0.043 -1.070 -0.288
-5.318 3.103 0.069 -1.990 -0.557 -0.032 0.631 0.175
-0.088 0.069 5.221 -0.363 -0.244 -1.686 0.135 0.110
2.967 -1.990 -0.363 3.027 -0.612 0.135 -0.786 0.246
0.802 -0.557 -0.244 -0.612 5.565 0.110 0.247 -1.824
0.043 -0.032 -1.686 0.135 0.110 0.568 -0.049 -0.044
-1.070 0.631 0.135 -0.786 0.247 -0.049 0.241 -0.090
-0.288 0.175 0.110 0.246 -1.824 -0.044 -0.090 0.622
total augmentation occupancy for first ion, spin component: 2
0.599 -0.406 0.011 0.041 0.009 -0.002 0.022 0.005
-0.406 0.378 -0.021 -0.313 -0.079 0.002 0.016 0.005
0.011 -0.021 0.109 0.018 0.005 -0.044 0.001 0.001
0.041 -0.313 0.018 0.640 0.135 0.002 -0.063 -0.005
0.009 -0.079 0.005 0.135 0.148 0.001 -0.004 -0.051
-0.002 0.002 -0.044 0.002 0.001 0.017 -0.001 -0.001
0.022 0.016 0.001 -0.063 -0.004 -0.001 0.009 -0.002
0.005 0.005 0.001 -0.005 -0.051 -0.001 -0.002 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1025.30691 2708.73199 582.48381 297.46108 -676.11772 -460.27295
Hartree 1615.33092 3139.71674 1472.34887 273.89311 -539.06547 -399.63460
E(xc) -214.79076 -214.11987 -215.32683 -0.07335 -0.25837 0.18175
Local -3202.29916 -6402.97503 -2637.12314 -568.66456 1203.07608 858.57753
n-local -88.56960 -89.29671 -94.57245 1.23518 -4.18996 -3.18685
augment 13.97227 14.12316 15.46325 -0.37159 1.29989 0.70968
Kinetic 847.03014 839.75187 872.47272 -3.36682 15.08195 3.49106
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0751500 -3.1237032 -3.3096197 0.1130441 -0.1735989 -0.1343872
in kB -0.4105780 -0.4170605 -0.4418831 0.0150931 -0.0231780 -0.0179427
external PRESSURE = -0.4231739 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.371E+02 0.525E+02 0.139E+03 -.383E+02 -.525E+02 -.139E+03 0.115E+01 -.608E-02 0.633E+00 0.347E-03 0.429E-03 -.461E-03
-.234E+02 -.623E+02 0.128E+03 0.234E+02 0.621E+02 -.129E+03 0.249E-01 0.173E+00 0.282E+00 0.316E-03 0.133E-03 -.420E-04
-.448E+02 -.204E+03 -.114E+02 0.447E+02 0.204E+03 0.119E+02 0.171E+00 -.535E+00 -.508E+00 0.608E-03 0.563E-04 -.263E-03
0.140E+03 0.145E+03 -.951E+02 -.146E+03 -.147E+03 0.985E+02 0.541E+01 0.242E+01 -.340E+01 0.459E-03 0.275E-03 -.536E-03
-.200E+03 -.210E+02 0.543E+02 0.205E+03 0.250E+02 -.567E+02 -.467E+01 -.405E+01 0.243E+01 0.455E-03 0.427E-03 -.444E-04
0.160E+03 -.153E+03 0.360E+02 -.163E+03 0.158E+03 -.383E+02 0.341E+01 -.560E+01 0.223E+01 0.334E-03 0.136E-03 -.277E-03
0.290E+02 -.464E+01 0.751E+02 -.324E+02 0.358E+01 -.794E+02 0.342E+01 0.108E+01 0.434E+01 0.548E-04 0.280E-04 -.254E-04
0.222E+02 -.697E+02 0.249E+02 -.251E+02 0.740E+02 -.271E+02 0.299E+01 -.432E+01 0.221E+01 0.131E-03 -.154E-04 -.582E-04
-.452E+02 -.434E+02 -.466E+02 0.486E+02 0.446E+02 0.509E+02 -.343E+01 -.122E+01 -.435E+01 0.137E-03 -.631E-05 -.684E-04
-.509E+00 0.737E+02 -.405E+02 0.194E+01 -.786E+02 0.430E+02 -.142E+01 0.485E+01 -.253E+01 0.679E-04 0.656E-05 -.620E-04
0.429E+02 -.124E+02 -.648E+02 -.448E+02 0.160E+02 0.686E+02 0.193E+01 -.359E+01 -.387E+01 0.478E-04 0.960E-04 -.486E-04
0.666E+02 0.367E+02 0.314E+02 -.706E+02 -.378E+02 -.350E+02 0.407E+01 0.105E+01 0.361E+01 0.419E-04 0.542E-04 -.131E-03
0.431E+01 -.363E-02 0.273E+00 -.431E+01 0.326E-02 -.274E+00 0.742E-03 0.384E-03 -.145E-03 -.185E-04 0.551E-05 -.332E-05
-.634E+02 0.300E+02 0.594E+02 0.663E+02 -.325E+02 -.634E+02 -.286E+01 0.256E+01 0.404E+01 0.445E-04 0.894E-04 0.770E-05
-.770E+02 -.209E+02 -.437E+02 0.808E+02 0.227E+02 0.475E+02 -.376E+01 -.175E+01 -.384E+01 0.411E-04 0.833E-04 -.710E-04
0.859E+02 -.119E+02 -.539E+01 -.914E+02 0.112E+02 0.620E+01 0.553E+01 0.659E+00 -.795E+00 0.501E-04 0.454E-04 -.686E-04
0.844E+01 -.741E+02 -.321E+02 -.675E+01 0.787E+02 0.348E+02 -.168E+01 -.467E+01 -.266E+01 0.895E-04 0.187E-04 -.618E-04
0.222E+02 -.281E+02 0.700E+02 -.214E+02 0.288E+02 -.754E+02 -.891E+00 -.692E+00 0.545E+01 0.102E-03 0.167E-04 -.923E-04
-.101E+03 0.216E+03 -.681E+01 0.132E+03 -.232E+03 0.577E+01 -.312E+02 0.156E+02 0.104E+01 0.543E-03 0.352E-03 -.783E-03
-.163E+03 0.135E+03 -.801E+02 0.173E+03 -.155E+03 0.102E+03 -.101E+02 0.197E+02 -.220E+02 0.640E-03 0.936E-03 -.159E-03
0.130E+03 -.173E+02 -.145E+03 -.132E+03 0.565E+01 0.174E+03 0.186E+01 0.117E+02 -.295E+02 0.308E-03 0.455E-03 -.697E-03
-----------------------------------------------------------------------------------------------
0.300E+02 -.333E+02 0.472E+02 0.000E+00 0.355E-13 -.114E-12 -.300E+02 0.333E+02 -.473E+02 0.480E-02 0.362E-02 -.394E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.84712 9.29825 10.08767 0.012411 -0.005402 0.024964
7.48977 11.82531 9.07414 -0.027149 -0.072590 0.001555
7.57665 13.06628 9.55848 0.011169 0.088542 -0.010574
4.59359 7.33943 11.51797 -0.061758 -0.024302 0.008652
8.25988 10.66128 9.62072 -0.025423 -0.038257 -0.022814
4.09746 11.44677 10.31166 -0.011968 0.012697 -0.003589
6.82176 11.60671 8.23144 0.009024 0.021428 0.004180
7.00362 13.89458 9.13511 0.019805 -0.019964 0.005953
8.23962 13.29980 10.39702 -0.019251 0.001033 -0.005542
4.87213 6.39460 12.00830 0.003613 0.029462 -0.027211
4.21624 8.04335 12.27783 0.000783 -0.019022 -0.027792
3.78652 7.13493 10.79193 0.048524 0.008893 0.021535
24.63905 9.99779 9.69575 -0.000657 0.000487 0.001364
8.82034 10.15674 8.81170 -0.015116 0.023607 0.013872
8.98843 11.01122 10.36954 0.014800 -0.000061 0.008817
3.01565 11.31549 10.46728 -0.006573 0.006220 0.012270
4.42571 12.35931 10.83327 0.019257 -0.011785 -0.002211
4.28296 11.57303 9.23190 0.003560 -0.010732 0.002512
5.76236 7.85235 10.87746 -0.012775 0.020314 -0.000656
7.44596 9.67570 10.27293 0.045531 0.015163 -0.011014
4.78169 10.31806 10.84890 -0.007808 -0.025732 0.005730
-----------------------------------------------------------------------------------
total drift: 0.005162 -0.009762 -0.043132
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1811032935 eV
energy without entropy= -112.1869011989 energy(sigma->0) = -112.18303593
d Force = 0.2631744E-04[-0.239E-05, 0.550E-04] d Energy = 0.9611979E-04-0.698E-04
d Force = 0.1725121E+00[ 0.173E+00, 0.172E+00] d Ewald = 0.1725120E+00 0.704E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 213( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.2386036E-02 (-0.1988223E-01)
number of electron 53.9999956 magnetization 1.9999999
augmentation part 2.4561629 magnetization 0.0422789
free energy = -0.112178716103E+03 energy without entropy= -0.112184514009E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 213( 2) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1723163E-02 (-0.3971636E-03)
number of electron 53.9999956 magnetization 1.9999999
augmentation part 2.4560024 magnetization 0.0422918
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9996
0.9996
free energy = -0.112180439267E+03 energy without entropy= -0.112186237172E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 213( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.7661503E-03 (-0.9044586E-05)
number of electron 53.9999956 magnetization 1.9999999
augmentation part 2.4560482 magnetization 0.0422968
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4433
0.8918 1.9948
free energy = -0.112181205417E+03 energy without entropy= -0.112187003322E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 213( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.4444266E-03 (-0.7717958E-05)
number of electron 53.9999956 magnetization 1.9999999
augmentation part 2.4559969 magnetization 0.0423170
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2813
2.2691 0.8863 0.6885
free energy = -0.112180760990E+03 energy without entropy= -0.112186558896E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 213( 5) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.7408519E-03 (-0.1265003E-05)
number of electron 53.9999956 magnetization 1.9999999
augmentation part 2.4560063 magnetization 0.0423118
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2732
2.3607 1.0407 1.0407 0.6507
free energy = -0.112181501842E+03 energy without entropy= -0.112187299748E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 213( 6) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.4410654E-04 (-0.1074351E-05)
number of electron 53.9999956 magnetization 1.9999999
augmentation part 2.4560191 magnetization 0.0423087
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1918
2.4306 1.1001 1.1001 0.6640 0.6640
free energy = -0.112181457736E+03 energy without entropy= -0.112187255641E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 213( 7) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.5259340E-04 (-0.1722068E-06)
number of electron 53.9999956 magnetization 1.9999999
augmentation part 2.4560140 magnetization 0.0423099
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1755
2.4087 1.0554 1.0554 0.9515 0.9515 0.6307
free energy = -0.112181510329E+03 energy without entropy= -0.112187308234E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 213( 8) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.1019120E-04 (-0.7167206E-07)
number of electron 53.9999956 magnetization 1.9999999
augmentation part 2.4560114 magnetization 0.0423104
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2273
2.4961 1.3539 1.3539 1.0285 1.0285 0.7028 0.6278
free energy = -0.112181500138E+03 energy without entropy= -0.112187298043E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 213( 9) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.3250685E-04 (-0.2203357E-07)
number of electron 53.9999956 magnetization 1.9999999
augmentation part 2.4560147 magnetization 0.0423108
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1958
2.5405 1.4701 1.4701 0.9509 0.9509 0.8511 0.6235 0.7091
free energy = -0.112181532645E+03 energy without entropy= -0.112187330550E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 213( 10) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.4732496E-05 (-0.4165629E-08)
number of electron 53.9999956 magnetization 1.9999999
augmentation part 2.4560147 magnetization 0.0423108
free energy = -0.112181537377E+03 energy without entropy= -0.112187335283E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9854 2 -59.0187 3 -58.8378 4 -59.4745 5 -59.9628
6 -59.6734 7 -42.2527 8 -42.2179 9 -42.2043 10 -41.7653
11 -41.6877 12 -41.7693 13 -17.6852 14 -41.9821 15 -42.0089
16 -41.9111 17 -41.8845 18 -41.9991 19 -80.3541 20 -80.5077
21 -80.5173
E-fermi : -4.2601 XC(G=0): -0.2620 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5681 1.00000
2 -25.0288 1.00000
3 -24.8501 1.00000
4 -19.5800 1.00000
5 -17.1967 1.00000
6 -16.7831 1.00000
7 -16.5223 1.00000
8 -14.2817 1.00000
9 -12.9710 1.00000
10 -12.1274 1.00000
11 -11.8557 1.00000
12 -11.5011 1.00000
13 -11.0265 1.00000
14 -10.9392 1.00000
15 -10.8279 1.00000
16 -10.5187 1.00000
17 -10.3206 1.00000
18 -9.9887 1.00000
19 -9.2064 1.00000
20 -8.3187 1.00000
21 -7.5658 1.00000
22 -7.5328 1.00000
23 -7.4499 1.00000
24 -7.2498 1.00000
25 -6.8587 1.00000
26 -6.6422 1.00000
27 -6.4907 1.00000
28 -4.4285 1.00000
29 -1.3949 -0.00000
30 -0.5313 -0.00000
31 -0.2793 -0.00000
32 -0.1771 -0.00000
33 -0.0432 -0.00000
34 0.0319 -0.00000
35 0.1789 -0.00000
36 0.2064 -0.00000
37 0.2407 -0.00000
38 0.2904 -0.00000
39 0.3241 -0.00000
40 0.3684 -0.00000
41 0.3701 -0.00000
42 0.3937 -0.00000
43 0.4185 -0.00000
44 0.4735 -0.00000
45 0.5032 -0.00000
46 0.5304 -0.00000
47 0.5658 -0.00000
48 0.5921 -0.00000
49 0.6188 -0.00000
50 0.6550 -0.00000
51 0.6692 -0.00000
52 0.6895 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4516 1.00000
2 -24.9076 1.00000
3 -24.7465 1.00000
4 -19.5668 1.00000
5 -17.1603 1.00000
6 -16.7553 1.00000
7 -16.4945 1.00000
8 -14.2399 1.00000
9 -12.8914 1.00000
10 -12.0717 1.00000
11 -11.8178 1.00000
12 -11.4368 1.00000
13 -10.9638 1.00000
14 -10.8909 1.00000
15 -10.8026 1.00000
16 -10.4893 1.00000
17 -10.2999 1.00000
18 -9.9683 1.00000
19 -9.1377 1.00000
20 -8.0361 1.00000
21 -7.4651 1.00000
22 -7.3256 1.00000
23 -7.1703 1.00000
24 -6.8104 1.00000
25 -6.5443 1.00000
26 -6.4312 1.00000
27 -2.7775 -0.00000
28 -1.3323 -0.00000
29 -0.4667 -0.00000
30 -0.2072 -0.00000
31 -0.1373 -0.00000
32 0.0610 -0.00000
33 0.1188 -0.00000
34 0.2122 -0.00000
35 0.2888 -0.00000
36 0.3018 -0.00000
37 0.3718 -0.00000
38 0.4154 -0.00000
39 0.4636 -0.00000
40 0.4730 -0.00000
41 0.4906 -0.00000
42 0.5185 -0.00000
43 0.5235 -0.00000
44 0.5523 -0.00000
45 0.5794 -0.00000
46 0.6456 -0.00000
47 0.6623 -0.00000
48 0.6797 -0.00000
49 0.7162 -0.00000
50 0.7375 -0.00000
51 0.7592 -0.00000
52 0.7874 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.681 27.466 -0.000 -0.003 0.002 -0.001 -0.006 0.004
27.466 38.335 -0.001 -0.004 0.003 -0.001 -0.008 0.005
-0.000 -0.001 4.364 -0.000 -0.000 8.142 -0.000 -0.001
-0.003 -0.004 -0.000 4.368 0.001 -0.000 8.150 0.003
0.002 0.003 -0.000 0.001 4.364 -0.001 0.003 8.141
-0.001 -0.001 8.142 -0.000 -0.001 15.199 -0.000 -0.001
-0.006 -0.008 -0.000 8.150 0.003 -0.000 15.214 0.005
0.004 0.005 -0.001 0.003 8.141 -0.001 0.005 15.198
pseudopotential strength for first ion, spin component: 2
19.611 27.369 0.001 0.020 0.008 0.001 0.038 0.014
27.369 38.201 0.001 0.028 0.011 0.002 0.053 0.020
0.001 0.001 4.339 -0.001 -0.001 8.096 -0.001 -0.002
0.020 0.028 -0.001 4.328 -0.003 -0.001 8.076 -0.005
0.008 0.011 -0.001 -0.003 4.340 -0.002 -0.005 8.097
0.001 0.002 8.096 -0.001 -0.002 15.115 -0.003 -0.003
0.038 0.053 -0.001 8.076 -0.005 -0.003 15.078 -0.010
0.014 0.020 -0.002 -0.005 8.097 -0.003 -0.010 15.117
total augmentation occupancy for first ion, spin component: 1
10.155 -5.305 -0.082 2.961 0.799 0.041 -1.067 -0.287
-5.305 3.095 0.065 -1.987 -0.555 -0.030 0.630 0.174
-0.082 0.065 5.204 -0.359 -0.240 -1.680 0.133 0.108
2.961 -1.987 -0.359 3.020 -0.607 0.133 -0.783 0.244
0.799 -0.555 -0.240 -0.607 5.564 0.108 0.245 -1.823
0.041 -0.030 -1.680 0.133 0.108 0.566 -0.049 -0.043
-1.067 0.630 0.133 -0.783 0.245 -0.049 0.240 -0.089
-0.287 0.174 0.108 0.244 -1.823 -0.043 -0.089 0.622
total augmentation occupancy for first ion, spin component: 2
0.599 -0.406 0.012 0.041 0.009 -0.002 0.022 0.005
-0.406 0.377 -0.021 -0.313 -0.079 0.002 0.016 0.005
0.012 -0.021 0.109 0.018 0.005 -0.044 0.001 0.001
0.041 -0.313 0.018 0.641 0.135 0.002 -0.063 -0.005
0.009 -0.079 0.005 0.135 0.147 0.001 -0.004 -0.051
-0.002 0.002 -0.044 0.002 0.001 0.017 -0.001 -0.001
0.022 0.016 0.001 -0.063 -0.004 -0.001 0.009 -0.002
0.005 0.005 0.001 -0.005 -0.051 -0.001 -0.002 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1025.51290 2708.98496 581.45926 298.81054 -676.77715 -458.88080
Hartree 1615.30498 3140.02790 1471.53867 274.60329 -539.47773 -398.69076
E(xc) -214.79384 -214.12137 -215.33205 -0.07052 -0.26082 0.18270
Local -3202.43705 -6403.55877 -2635.27828 -570.64901 1204.11986 856.29121
n-local -88.58014 -89.33011 -94.58827 1.24006 -4.17930 -3.18858
augment 13.97058 14.12151 15.46005 -0.37322 1.30044 0.71027
Kinetic 847.04992 839.77787 872.51011 -3.43778 15.10704 3.45828
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0284975 -3.1538617 -3.2863581 0.1233589 -0.1676518 -0.1176912
in kB -0.4043492 -0.4210871 -0.4387774 0.0164702 -0.0223840 -0.0157135
external PRESSURE = -0.4214046 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.369E+02 0.526E+02 0.139E+03 -.380E+02 -.526E+02 -.139E+03 0.113E+01 -.405E-01 0.668E+00 0.327E-03 0.348E-03 -.466E-03
-.231E+02 -.623E+02 0.128E+03 0.230E+02 0.621E+02 -.128E+03 0.414E-01 0.189E+00 0.289E+00 0.178E-04 0.460E-04 -.849E-04
-.451E+02 -.203E+03 -.111E+02 0.449E+02 0.204E+03 0.116E+02 0.159E+00 -.555E+00 -.518E+00 0.179E-03 0.186E-04 -.158E-03
0.140E+03 0.145E+03 -.950E+02 -.146E+03 -.147E+03 0.984E+02 0.542E+01 0.243E+01 -.340E+01 -.259E-03 -.809E-05 -.105E-03
-.200E+03 -.212E+02 0.543E+02 0.205E+03 0.252E+02 -.568E+02 -.467E+01 -.404E+01 0.244E+01 -.116E-03 -.119E-03 -.121E-04
0.159E+03 -.153E+03 0.360E+02 -.163E+03 0.158E+03 -.382E+02 0.341E+01 -.561E+01 0.222E+01 -.465E-04 0.207E-03 -.321E-03
0.291E+02 -.462E+01 0.750E+02 -.325E+02 0.356E+01 -.794E+02 0.343E+01 0.108E+01 0.434E+01 -.477E-06 0.265E-05 -.102E-04
0.221E+02 -.696E+02 0.250E+02 -.251E+02 0.740E+02 -.272E+02 0.299E+01 -.432E+01 0.222E+01 0.517E-04 -.145E-04 -.334E-04
-.454E+02 -.434E+02 -.465E+02 0.488E+02 0.446E+02 0.508E+02 -.344E+01 -.122E+01 -.434E+01 0.436E-04 0.881E-05 -.544E-04
-.596E+00 0.738E+02 -.405E+02 0.204E+01 -.786E+02 0.430E+02 -.144E+01 0.486E+01 -.254E+01 -.217E-04 -.410E-04 -.449E-05
0.429E+02 -.125E+02 -.648E+02 -.449E+02 0.161E+02 0.686E+02 0.194E+01 -.361E+01 -.388E+01 -.392E-04 0.375E-04 -.246E-05
0.666E+02 0.368E+02 0.315E+02 -.706E+02 -.378E+02 -.351E+02 0.408E+01 0.106E+01 0.363E+01 -.522E-04 0.689E-05 -.824E-04
0.431E+01 -.379E-02 0.273E+00 -.431E+01 0.342E-02 -.274E+00 0.736E-03 0.381E-03 -.148E-03 -.535E-06 0.177E-05 -.124E-05
-.634E+02 0.300E+02 0.594E+02 0.663E+02 -.325E+02 -.634E+02 -.286E+01 0.256E+01 0.404E+01 -.201E-04 0.495E-05 -.255E-05
-.770E+02 -.210E+02 -.437E+02 0.808E+02 0.227E+02 0.475E+02 -.376E+01 -.175E+01 -.384E+01 0.207E-05 0.238E-04 -.366E-04
0.859E+02 -.120E+02 -.556E+01 -.914E+02 0.114E+02 0.639E+01 0.554E+01 0.651E+00 -.811E+00 -.716E-05 0.311E-04 -.607E-04
0.824E+01 -.741E+02 -.321E+02 -.652E+01 0.788E+02 0.347E+02 -.170E+01 -.467E+01 -.266E+01 0.219E-05 0.210E-05 -.539E-04
0.223E+02 -.280E+02 0.700E+02 -.214E+02 0.287E+02 -.755E+02 -.884E+00 -.684E+00 0.546E+01 0.920E-05 0.204E-05 -.689E-04
-.101E+03 0.216E+03 -.662E+01 0.132E+03 -.232E+03 0.557E+01 -.311E+02 0.156E+02 0.103E+01 0.132E-03 0.444E-03 -.583E-03
-.163E+03 0.135E+03 -.809E+02 0.173E+03 -.155E+03 0.103E+03 -.101E+02 0.197E+02 -.222E+02 0.270E-03 0.206E-03 -.451E-03
0.130E+03 -.170E+02 -.144E+03 -.132E+03 0.521E+01 0.174E+03 0.196E+01 0.117E+02 -.295E+02 0.815E-04 0.391E-03 -.474E-03
-----------------------------------------------------------------------------------------------
0.299E+02 -.333E+02 0.472E+02 0.284E-13 -.746E-13 -.284E-13 -.299E+02 0.333E+02 -.473E+02 0.553E-03 0.160E-02 -.307E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.84790 9.29850 10.08743 -0.004516 -0.031933 0.052580
7.48815 11.82537 9.07505 0.000359 -0.032741 0.034618
7.57860 13.06789 9.55698 0.000026 0.035568 -0.039290
4.59256 7.33779 11.51740 -0.015988 -0.000523 -0.004755
8.25894 10.66176 9.62249 -0.019182 -0.017778 -0.019270
4.09703 11.44690 10.31173 0.004726 -0.005756 -0.002919
6.81916 11.60649 8.23384 -0.000561 0.017851 -0.005680
7.00634 13.89538 9.13215 0.012833 -0.006105 0.003461
8.24302 13.30184 10.39358 -0.010004 0.004189 0.005494
4.87266 6.39442 12.00786 0.003198 0.008194 -0.014642
4.21537 8.04224 12.27575 -0.010544 -0.008583 -0.011109
3.78745 7.13278 10.79112 0.021295 0.000565 0.002002
24.63892 9.99789 9.69586 -0.000825 0.000303 0.001409
8.81907 10.15709 8.81368 -0.008872 0.020275 0.007612
8.98758 11.01250 10.37122 0.012368 0.000711 -0.000626
3.01587 11.31757 10.47006 -0.020275 0.007966 0.012512
4.42902 12.35834 10.83198 0.019844 0.001057 0.002822
4.28093 11.57153 9.23167 0.001068 -0.008489 -0.002115
5.76196 7.85121 10.87699 -0.012338 0.045088 -0.015693
7.44624 9.67694 10.27586 0.027647 0.000552 -0.004500
4.77975 10.31655 10.84827 -0.000257 -0.030409 -0.001910
-----------------------------------------------------------------------------------
total drift: 0.008598 -0.006054 -0.044030
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1815373773 eV
energy without entropy= -112.1873352826 energy(sigma->0) = -112.18347001
d Force = 0.4261808E-03[ 0.284E-03, 0.568E-03] d Energy = 0.4340837E-03-0.790E-05
d Force = 0.5655660E+00[ 0.570E+00, 0.561E+00] d Ewald = 0.5655666E+00-0.610E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000434 1 .order -0.000426 -0.000568 -0.000284
(g-gl).g = 0.183E-02 g.g = 0.172E-02 gl.gl = 0.231E-02
g(Force) = 0.172E-02 g(Stress)= 0.000E+00 ortho =-0.244E-04
gamma = 0.78965
trial = 0.33378
opt step = 0.66835 (harmonic = 0.66835) maximal distance =0.00680787
next E = -112.181672 (d E = -0.00057)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 214( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.2680117E-02 (-0.1997597E-01)
number of electron 53.9999957 magnetization 1.9999999
augmentation part 2.4559892 magnetization 0.0423808
free energy = -0.112178852528E+03 energy without entropy= -0.112184650433E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 214( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1728361E-02 (-0.3988996E-03)
number of electron 53.9999957 magnetization 2.0000000
augmentation part 2.4558283 magnetization 0.0423921
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9995
0.9995
free energy = -0.112180580888E+03 energy without entropy= -0.112186378794E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 214( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.7706545E-03 (-0.9095534E-05)
number of electron 53.9999957 magnetization 2.0000000
augmentation part 2.4558761 magnetization 0.0423968
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4426
0.8906 1.9947
free energy = -0.112181351543E+03 energy without entropy= -0.112187149448E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 214( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.4417591E-03 (-0.7758463E-05)
number of electron 53.9999957 magnetization 2.0000000
augmentation part 2.4558219 magnetization 0.0424179
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2806
2.2678 0.8848 0.6892
free energy = -0.112180909784E+03 energy without entropy= -0.112186707689E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 214( 5) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.7373993E-03 (-0.1267507E-05)
number of electron 53.9999957 magnetization 2.0000000
augmentation part 2.4558324 magnetization 0.0424127
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2754
2.3610 1.0450 1.0450 0.6505
free energy = -0.112181647183E+03 energy without entropy= -0.112187445088E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 214( 6) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) : 0.4296047E-04 (-0.1090388E-05)
number of electron 53.9999957 magnetization 2.0000000
augmentation part 2.4558468 magnetization 0.0424093
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1915
2.4302 1.0988 1.0988 0.6648 0.6648
free energy = -0.112181604223E+03 energy without entropy= -0.112187402128E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 214( 7) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.5287802E-04 (-0.1742102E-06)
number of electron 53.9999957 magnetization 2.0000000
augmentation part 2.4558412 magnetization 0.0424106
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1761
2.4084 1.0620 1.0620 0.9468 0.9468 0.6307
free energy = -0.112181657101E+03 energy without entropy= -0.112187455006E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 214( 8) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.1027345E-04 (-0.7562718E-07)
number of electron 53.9999957 magnetization 2.0000000
augmentation part 2.4558379 magnetization 0.0424112
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2269
2.4962 1.3529 1.3529 1.0278 1.0278 0.7030 0.6279
free energy = -0.112181646827E+03 energy without entropy= -0.112187444733E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 214( 9) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3270026E-04 (-0.2211661E-07)
number of electron 53.9999957 magnetization 2.0000000
augmentation part 2.4558413 magnetization 0.0424116
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1962
2.5421 1.4703 1.4703 0.9511 0.9511 0.8513 0.6233 0.7099
free energy = -0.112181679527E+03 energy without entropy= -0.112187477433E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 214( 10) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.5000304E-05 (-0.4110271E-08)
number of electron 53.9999957 magnetization 2.0000000
augmentation part 2.4558413 magnetization 0.0424116
free energy = -0.112181684528E+03 energy without entropy= -0.112187482433E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9870 2 -59.0197 3 -58.8378 4 -59.4695 5 -59.9624
6 -59.6720 7 -42.2594 8 -42.2210 9 -42.2100 10 -41.7713
11 -41.6930 12 -41.7786 13 -17.6678 14 -41.9842 15 -42.0063
16 -41.9162 17 -41.8879 18 -42.0012 19 -80.3467 20 -80.5105
21 -80.5149
E-fermi : -4.2627 XC(G=0): -0.2619 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5650 1.00000
2 -25.0307 1.00000
3 -24.8409 1.00000
4 -19.5766 1.00000
5 -17.1959 1.00000
6 -16.7830 1.00000
7 -16.5231 1.00000
8 -14.2862 1.00000
9 -12.9683 1.00000
10 -12.1261 1.00000
11 -11.8542 1.00000
12 -11.5005 1.00000
13 -11.0263 1.00000
14 -10.9388 1.00000
15 -10.8291 1.00000
16 -10.5184 1.00000
17 -10.3197 1.00000
18 -9.9890 1.00000
19 -9.2126 1.00000
20 -8.3204 1.00000
21 -7.5648 1.00000
22 -7.5328 1.00000
23 -7.4497 1.00000
24 -7.2467 1.00000
25 -6.8560 1.00000
26 -6.6396 1.00000
27 -6.4907 1.00000
28 -4.4311 1.00000
29 -1.3981 -0.00000
30 -0.5313 -0.00000
31 -0.2792 -0.00000
32 -0.1765 -0.00000
33 -0.0424 -0.00000
34 0.0318 -0.00000
35 0.1790 -0.00000
36 0.2059 -0.00000
37 0.2410 -0.00000
38 0.2916 -0.00000
39 0.3242 -0.00000
40 0.3689 -0.00000
41 0.3706 -0.00000
42 0.3938 -0.00000
43 0.4171 -0.00000
44 0.4744 -0.00000
45 0.5036 -0.00000
46 0.5315 -0.00000
47 0.5679 -0.00000
48 0.5921 -0.00000
49 0.6203 -0.00000
50 0.6555 -0.00000
51 0.6695 -0.00000
52 0.6904 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4481 1.00000
2 -24.9096 1.00000
3 -24.7373 1.00000
4 -19.5635 1.00000
5 -17.1595 1.00000
6 -16.7552 1.00000
7 -16.4953 1.00000
8 -14.2442 1.00000
9 -12.8886 1.00000
10 -12.0704 1.00000
11 -11.8161 1.00000
12 -11.4360 1.00000
13 -10.9641 1.00000
14 -10.8902 1.00000
15 -10.8038 1.00000
16 -10.4893 1.00000
17 -10.2990 1.00000
18 -9.9686 1.00000
19 -9.1444 1.00000
20 -8.0371 1.00000
21 -7.4634 1.00000
22 -7.3254 1.00000
23 -7.1671 1.00000
24 -6.8077 1.00000
25 -6.5414 1.00000
26 -6.4311 1.00000
27 -2.7814 -0.00000
28 -1.3355 -0.00000
29 -0.4667 -0.00000
30 -0.2079 -0.00000
31 -0.1373 -0.00000
32 0.0616 -0.00000
33 0.1182 -0.00000
34 0.2118 -0.00000
35 0.2898 -0.00000
36 0.3006 -0.00000
37 0.3708 -0.00000
38 0.4141 -0.00000
39 0.4632 -0.00000
40 0.4712 -0.00000
41 0.4904 -0.00000
42 0.5171 -0.00000
43 0.5227 -0.00000
44 0.5525 -0.00000
45 0.5791 -0.00000
46 0.6452 -0.00000
47 0.6620 -0.00000
48 0.6800 -0.00000
49 0.7168 -0.00000
50 0.7366 -0.00000
51 0.7588 -0.00000
52 0.7869 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.681 27.466 -0.000 -0.003 0.002 -0.001 -0.006 0.004
27.466 38.335 -0.001 -0.004 0.003 -0.001 -0.008 0.005
-0.000 -0.001 4.364 -0.000 -0.000 8.141 -0.000 -0.001
-0.003 -0.004 -0.000 4.368 0.001 -0.000 8.150 0.003
0.002 0.003 -0.000 0.001 4.364 -0.001 0.003 8.141
-0.001 -0.001 8.141 -0.000 -0.001 15.199 -0.000 -0.001
-0.006 -0.008 -0.000 8.150 0.003 -0.000 15.214 0.005
0.004 0.005 -0.001 0.003 8.141 -0.001 0.005 15.198
pseudopotential strength for first ion, spin component: 2
19.611 27.369 0.001 0.020 0.008 0.002 0.038 0.014
27.369 38.201 0.001 0.028 0.011 0.002 0.053 0.020
0.001 0.001 4.339 -0.001 -0.001 8.096 -0.001 -0.002
0.020 0.028 -0.001 4.328 -0.003 -0.001 8.076 -0.005
0.008 0.011 -0.001 -0.003 4.340 -0.002 -0.005 8.097
0.002 0.002 8.096 -0.001 -0.002 15.114 -0.003 -0.003
0.038 0.053 -0.001 8.076 -0.005 -0.003 15.077 -0.010
0.014 0.020 -0.002 -0.005 8.097 -0.003 -0.010 15.117
total augmentation occupancy for first ion, spin component: 1
10.134 -5.292 -0.076 2.955 0.796 0.038 -1.065 -0.286
-5.292 3.088 0.062 -1.984 -0.553 -0.029 0.628 0.174
-0.076 0.062 5.187 -0.354 -0.236 -1.673 0.131 0.107
2.955 -1.984 -0.354 3.013 -0.601 0.131 -0.781 0.242
0.796 -0.553 -0.236 -0.601 5.562 0.107 0.243 -1.822
0.038 -0.029 -1.673 0.131 0.107 0.564 -0.048 -0.043
-1.065 0.628 0.131 -0.781 0.243 -0.048 0.239 -0.088
-0.286 0.174 0.107 0.242 -1.822 -0.043 -0.088 0.622
total augmentation occupancy for first ion, spin component: 2
0.598 -0.406 0.012 0.041 0.009 -0.002 0.022 0.005
-0.406 0.377 -0.021 -0.313 -0.078 0.002 0.016 0.005
0.012 -0.021 0.109 0.018 0.005 -0.044 0.001 0.001
0.041 -0.313 0.018 0.641 0.134 0.002 -0.063 -0.005
0.009 -0.078 0.005 0.134 0.147 0.001 -0.004 -0.051
-0.002 0.002 -0.044 0.002 0.001 0.017 -0.001 -0.001
0.022 0.016 0.001 -0.063 -0.004 -0.001 0.009 -0.002
0.005 0.005 0.001 -0.005 -0.051 -0.001 -0.002 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1025.71671 2709.22457 580.43917 300.16358 -677.43740 -457.48895
Hartree 1615.27503 3140.33111 1470.72849 275.31593 -539.88910 -397.74582
E(xc) -214.79669 -214.12269 -215.33706 -0.06767 -0.26326 0.18363
Local -3202.56870 -6404.12252 -2633.43748 -572.63984 1205.16314 854.00358
n-local -88.59085 -89.36514 -94.59711 1.24316 -4.16746 -3.18899
augment 13.96886 14.11985 15.45669 -0.37484 1.30092 0.71087
Kinetic 847.06771 839.80290 872.54570 -3.50909 15.13173 3.42573
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9837783 -3.1877793 -3.2574556 0.1312319 -0.1614413 -0.0999562
in kB -0.3983785 -0.4256156 -0.4349185 0.0175214 -0.0215548 -0.0133456
external PRESSURE = -0.4196375 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.367E+02 0.527E+02 0.139E+03 -.378E+02 -.526E+02 -.139E+03 0.111E+01 -.744E-01 0.704E+00 0.272E-03 0.310E-03 -.450E-03
-.227E+02 -.623E+02 0.128E+03 0.227E+02 0.621E+02 -.128E+03 0.598E-01 0.205E+00 0.297E+00 -.300E-04 0.326E-04 -.809E-04
-.453E+02 -.203E+03 -.108E+02 0.452E+02 0.204E+03 0.113E+02 0.146E+00 -.578E+00 -.527E+00 0.134E-03 0.195E-04 -.155E-03
0.140E+03 0.144E+03 -.949E+02 -.146E+03 -.147E+03 0.983E+02 0.543E+01 0.244E+01 -.340E+01 -.313E-03 -.538E-04 -.827E-04
-.200E+03 -.214E+02 0.544E+02 0.205E+03 0.254E+02 -.569E+02 -.466E+01 -.404E+01 0.245E+01 -.163E-03 -.153E-03 0.132E-05
0.159E+03 -.153E+03 0.359E+02 -.163E+03 0.159E+03 -.381E+02 0.341E+01 -.562E+01 0.222E+01 -.104E-03 0.191E-03 -.312E-03
0.292E+02 -.460E+01 0.750E+02 -.326E+02 0.353E+01 -.793E+02 0.344E+01 0.108E+01 0.434E+01 -.148E-04 -.126E-05 -.116E-04
0.221E+02 -.696E+02 0.251E+02 -.251E+02 0.740E+02 -.274E+02 0.299E+01 -.433E+01 0.224E+01 0.389E-04 -.106E-04 -.340E-04
-.455E+02 -.434E+02 -.464E+02 0.489E+02 0.446E+02 0.507E+02 -.346E+01 -.122E+01 -.434E+01 0.341E-04 0.108E-04 -.516E-04
-.682E+00 0.738E+02 -.406E+02 0.214E+01 -.787E+02 0.431E+02 -.145E+01 0.486E+01 -.254E+01 -.335E-04 -.492E-04 -.578E-06
0.430E+02 -.125E+02 -.647E+02 -.449E+02 0.161E+02 0.686E+02 0.194E+01 -.362E+01 -.388E+01 -.513E-04 0.269E-04 0.237E-05
0.666E+02 0.368E+02 0.316E+02 -.707E+02 -.379E+02 -.353E+02 0.408E+01 0.106E+01 0.364E+01 -.637E-04 -.304E-05 -.774E-04
0.431E+01 -.396E-02 0.273E+00 -.431E+01 0.359E-02 -.274E+00 0.732E-03 0.378E-03 -.151E-03 0.373E-05 0.949E-06 -.773E-06
-.634E+02 0.300E+02 0.594E+02 0.663E+02 -.326E+02 -.634E+02 -.287E+01 0.256E+01 0.404E+01 -.285E-04 -.428E-05 -.233E-05
-.770E+02 -.210E+02 -.437E+02 0.808E+02 0.228E+02 0.475E+02 -.376E+01 -.176E+01 -.384E+01 -.663E-05 0.167E-04 -.328E-04
0.859E+02 -.122E+02 -.574E+01 -.914E+02 0.115E+02 0.658E+01 0.555E+01 0.643E+00 -.827E+00 -.194E-04 0.262E-04 -.579E-04
0.804E+01 -.741E+02 -.320E+02 -.629E+01 0.788E+02 0.347E+02 -.172E+01 -.467E+01 -.266E+01 -.128E-04 -.132E-05 -.510E-04
0.224E+02 -.279E+02 0.700E+02 -.215E+02 0.286E+02 -.755E+02 -.877E+00 -.675E+00 0.546E+01 -.585E-05 -.179E-05 -.671E-04
-.101E+03 0.216E+03 -.642E+01 0.132E+03 -.231E+03 0.537E+01 -.311E+02 0.156E+02 0.102E+01 0.489E-04 0.366E-03 -.544E-03
-.163E+03 0.135E+03 -.817E+02 0.173E+03 -.155E+03 0.104E+03 -.101E+02 0.197E+02 -.223E+02 0.200E-03 0.148E-03 -.427E-03
0.131E+03 -.166E+02 -.144E+03 -.133E+03 0.476E+01 0.173E+03 0.206E+01 0.118E+02 -.294E+02 -.601E-05 0.353E-03 -.449E-03
-----------------------------------------------------------------------------------------------
0.298E+02 -.333E+02 0.473E+02 0.853E-13 -.622E-13 0.142E-12 -.298E+02 0.333E+02 -.473E+02 -.121E-03 0.122E-02 -.288E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.84867 9.29875 10.08718 -0.021134 -0.057823 0.080164
7.48652 11.82543 9.07597 0.030161 0.008728 0.068502
7.58055 13.06951 9.55547 -0.013586 -0.020886 -0.067108
4.59152 7.33616 11.51682 0.029785 0.023495 -0.017723
8.25801 10.66224 9.62426 -0.015187 0.003593 -0.013470
4.09660 11.44703 10.31180 0.021426 -0.024535 -0.002990
6.81656 11.60627 8.23624 -0.010063 0.014548 -0.015757
7.00906 13.89619 9.12919 0.006189 0.007936 0.000703
8.24643 13.30387 10.39014 -0.000702 0.007376 0.016332
4.87319 6.39424 12.00743 0.003009 -0.012929 -0.002244
4.21451 8.04113 12.27368 -0.021832 0.002227 0.005456
3.78838 7.13061 10.79032 -0.005936 -0.007763 -0.018012
24.63880 9.99799 9.69597 -0.000813 0.000298 0.001232
8.81780 10.15743 8.81567 -0.002448 0.017102 0.001125
8.98672 11.01379 10.37290 0.010109 0.001632 -0.010281
3.01609 11.31965 10.47286 -0.033519 0.009921 0.012484
4.43234 12.35737 10.83069 0.020461 0.013712 0.007445
4.27890 11.57003 9.23144 -0.001318 -0.005989 -0.006820
5.76157 7.85007 10.87651 -0.012021 0.069158 -0.030898
7.44652 9.67819 10.27880 0.009677 -0.014110 0.001659
4.77780 10.31503 10.84764 0.007742 -0.035690 -0.009797
-----------------------------------------------------------------------------------
total drift: 0.008257 -0.006084 -0.040236
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1816845278 eV
energy without entropy= -112.1874824331 energy(sigma->0) = -112.18361716
d Force = 0.1392811E-03[-0.645E-05, 0.285E-03] d Energy = 0.1471505E-03-0.787E-05
d Force = 0.5766519E+00[ 0.582E+00, 0.572E+00] d Ewald = 0.5766526E+00-0.679E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 215( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.3003263E-02 (-0.2543914E-01)
number of electron 53.9999959 magnetization 2.0000000
augmentation part 2.4558755 magnetization 0.0424159
free energy = -0.112178676265E+03 energy without entropy= -0.112184474170E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 215( 2) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2109968E-02 (-0.4988993E-03)
number of electron 53.9999959 magnetization 2.0000000
augmentation part 2.4562419 magnetization 0.0423582
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0040
1.0040
free energy = -0.112180786233E+03 energy without entropy= -0.112186584138E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 215( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.9281316E-03 (-0.1038387E-04)
number of electron 53.9999959 magnetization 2.0000000
augmentation part 2.4561438 magnetization 0.0423693
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4391
0.8810 1.9973
free energy = -0.112181714364E+03 energy without entropy= -0.112187512270E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 215( 4) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) : 0.5236127E-03 (-0.7498684E-05)
number of electron 53.9999959 magnetization 2.0000000
augmentation part 2.4559693 magnetization 0.0423657
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2990
2.3205 0.9196 0.6567
free energy = -0.112181190752E+03 energy without entropy= -0.112186988657E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 215( 5) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.9318107E-03 (-0.1382898E-05)
number of electron 53.9999959 magnetization 2.0000000
augmentation part 2.4560100 magnetization 0.0423626
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2275
2.3584 0.9587 0.9587 0.6342
free energy = -0.112182122563E+03 energy without entropy= -0.112187920468E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 215( 6) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.5184557E-04 (-0.3968957E-06)
number of electron 53.9999959 magnetization 2.0000000
augmentation part 2.4560927 magnetization 0.0423577
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2391
2.4318 1.2123 1.2123 0.6919 0.6472
free energy = -0.112182070717E+03 energy without entropy= -0.112187868622E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 215( 7) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.4833753E-04 (-0.9797845E-07)
number of electron 53.9999959 magnetization 2.0000000
augmentation part 2.4560894 magnetization 0.0423563
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2240
2.4355 1.2957 1.2957 0.8483 0.8483 0.6204
free energy = -0.112182119055E+03 energy without entropy= -0.112187916960E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 215( 8) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.2206567E-05 (-0.3033506E-07)
number of electron 53.9999959 magnetization 2.0000000
augmentation part 2.4560894 magnetization 0.0423563
free energy = -0.112182116848E+03 energy without entropy= -0.112187914753E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9843 2 -59.0184 3 -58.8359 4 -59.4716 5 -59.9601
6 -59.6728 7 -42.2488 8 -42.2271 9 -42.2008 10 -41.7773
11 -41.7007 12 -41.7880 13 -17.7489 14 -41.9869 15 -41.9980
16 -41.9143 17 -41.8865 18 -42.0028 19 -80.3500 20 -80.5089
21 -80.5141
E-fermi : -4.2578 XC(G=0): -0.2602 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5659 1.00000
2 -25.0310 1.00000
3 -24.8423 1.00000
4 -19.5768 1.00000
5 -17.1976 1.00000
6 -16.7831 1.00000
7 -16.5288 1.00000
8 -14.2828 1.00000
9 -12.9664 1.00000
10 -12.1257 1.00000
11 -11.8561 1.00000
12 -11.5028 1.00000
13 -11.0270 1.00000
14 -10.9391 1.00000
15 -10.8282 1.00000
16 -10.5227 1.00000
17 -10.3225 1.00000
18 -9.9908 1.00000
19 -9.2060 1.00000
20 -8.3186 1.00000
21 -7.5651 1.00000
22 -7.5329 1.00000
23 -7.4491 1.00000
24 -7.2500 1.00000
25 -6.8587 1.00000
26 -6.6420 1.00000
27 -6.4909 1.00000
28 -4.4262 1.00000
29 -1.3940 -0.00000
30 -0.5317 -0.00000
31 -0.2795 -0.00000
32 -0.1747 -0.00000
33 -0.0395 -0.00000
34 0.0308 -0.00000
35 0.1815 -0.00000
36 0.2084 -0.00000
37 0.2414 -0.00000
38 0.2974 -0.00000
39 0.3184 -0.00000
40 0.3660 -0.00000
41 0.3715 -0.00000
42 0.3931 -0.00000
43 0.4187 -0.00000
44 0.4787 -0.00000
45 0.5038 -0.00000
46 0.5318 -0.00000
47 0.5742 -0.00000
48 0.5875 -0.00000
49 0.6205 -0.00000
50 0.6595 -0.00000
51 0.6745 -0.00000
52 0.6980 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4492 1.00000
2 -24.9099 1.00000
3 -24.7388 1.00000
4 -19.5636 1.00000
5 -17.1612 1.00000
6 -16.7553 1.00000
7 -16.5011 1.00000
8 -14.2406 1.00000
9 -12.8869 1.00000
10 -12.0702 1.00000
11 -11.8179 1.00000
12 -11.4383 1.00000
13 -10.9639 1.00000
14 -10.8916 1.00000
15 -10.8029 1.00000
16 -10.4936 1.00000
17 -10.3020 1.00000
18 -9.9702 1.00000
19 -9.1373 1.00000
20 -8.0358 1.00000
21 -7.4644 1.00000
22 -7.3244 1.00000
23 -7.1702 1.00000
24 -6.8096 1.00000
25 -6.5446 1.00000
26 -6.4314 1.00000
27 -2.7758 -0.00000
28 -1.3314 -0.00000
29 -0.4653 -0.00000
30 -0.2083 -0.00000
31 -0.1352 -0.00000
32 0.0641 -0.00000
33 0.1179 -0.00000
34 0.2157 -0.00000
35 0.2952 -0.00000
36 0.3013 -0.00000
37 0.3698 -0.00000
38 0.4115 -0.00000
39 0.4655 -0.00000
40 0.4728 -0.00000
41 0.4940 -0.00000
42 0.5151 -0.00000
43 0.5249 -0.00000
44 0.5601 -0.00000
45 0.5799 -0.00000
46 0.6438 -0.00000
47 0.6637 -0.00000
48 0.6846 -0.00000
49 0.7241 -0.00000
50 0.7360 -0.00000
51 0.7589 -0.00000
52 0.7878 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.681 27.466 -0.000 -0.003 0.002 -0.001 -0.006 0.004
27.466 38.335 -0.001 -0.004 0.003 -0.001 -0.007 0.005
-0.000 -0.001 4.364 -0.000 -0.000 8.142 -0.000 -0.001
-0.003 -0.004 -0.000 4.368 0.001 -0.000 8.150 0.003
0.002 0.003 -0.000 0.001 4.364 -0.001 0.003 8.141
-0.001 -0.001 8.142 -0.000 -0.001 15.199 -0.000 -0.001
-0.006 -0.007 -0.000 8.150 0.003 -0.000 15.214 0.005
0.004 0.005 -0.001 0.003 8.141 -0.001 0.005 15.198
pseudopotential strength for first ion, spin component: 2
19.611 27.369 0.001 0.020 0.008 0.001 0.038 0.014
27.369 38.200 0.001 0.028 0.011 0.002 0.053 0.020
0.001 0.001 4.339 -0.001 -0.001 8.096 -0.001 -0.002
0.020 0.028 -0.001 4.328 -0.003 -0.001 8.076 -0.005
0.008 0.011 -0.001 -0.003 4.340 -0.002 -0.005 8.097
0.001 0.002 8.096 -0.001 -0.002 15.114 -0.003 -0.003
0.038 0.053 -0.001 8.076 -0.005 -0.003 15.077 -0.010
0.014 0.020 -0.002 -0.005 8.097 -0.003 -0.010 15.117
total augmentation occupancy for first ion, spin component: 1
10.148 -5.301 -0.092 2.961 0.778 0.045 -1.067 -0.279
-5.301 3.093 0.071 -1.988 -0.541 -0.032 0.630 0.170
-0.092 0.071 5.203 -0.361 -0.235 -1.679 0.134 0.106
2.961 -1.988 -0.361 3.014 -0.601 0.134 -0.781 0.241
0.778 -0.541 -0.235 -0.601 5.561 0.106 0.243 -1.822
0.045 -0.032 -1.679 0.134 0.106 0.566 -0.049 -0.042
-1.067 0.630 0.134 -0.781 0.243 -0.049 0.240 -0.088
-0.279 0.170 0.106 0.241 -1.822 -0.042 -0.088 0.622
total augmentation occupancy for first ion, spin component: 2
0.599 -0.406 0.012 0.041 0.009 -0.002 0.022 0.005
-0.406 0.377 -0.020 -0.313 -0.077 0.002 0.016 0.005
0.012 -0.020 0.109 0.017 0.005 -0.044 0.001 0.001
0.041 -0.313 0.017 0.642 0.132 0.002 -0.063 -0.005
0.009 -0.077 0.005 0.132 0.146 0.001 -0.004 -0.051
-0.002 0.002 -0.044 0.002 0.001 0.017 -0.001 -0.001
0.022 0.016 0.001 -0.063 -0.004 -0.001 0.009 -0.002
0.005 0.005 0.001 -0.005 -0.051 -0.001 -0.002 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1025.66452 2711.00390 578.82935 301.63899 -678.71634 -456.41681
Hartree 1615.45954 3141.16051 1469.81061 276.22419 -540.49032 -396.79495
E(xc) -214.80292 -214.12769 -215.34699 -0.06456 -0.26520 0.18467
Local -3202.76668 -6406.57471 -2630.99409 -574.97626 1206.96004 851.95565
n-local -88.61379 -89.34289 -94.60106 1.24512 -4.18164 -3.19622
augment 13.97411 14.11532 15.45782 -0.37750 1.30366 0.71328
Kinetic 847.13088 839.73559 872.66387 -3.57634 15.20383 3.42992
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0101829 -3.0858251 -3.2363466 0.1136450 -0.1859733 -0.1244541
in kB -0.4019039 -0.4120032 -0.4321001 0.0151733 -0.0248302 -0.0166165
external PRESSURE = -0.4153357 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.362E+02 0.524E+02 0.139E+03 -.373E+02 -.524E+02 -.139E+03 0.114E+01 -.195E-01 0.680E+00 -.564E-03 -.523E-03 0.286E-03
-.223E+02 -.621E+02 0.127E+03 0.223E+02 0.619E+02 -.128E+03 0.575E-01 0.210E+00 0.257E+00 -.303E-03 -.944E-05 0.227E-03
-.456E+02 -.203E+03 -.104E+02 0.455E+02 0.204E+03 0.109E+02 0.149E+00 -.583E+00 -.493E+00 0.797E-04 0.300E-03 -.417E-03
0.140E+03 0.145E+03 -.948E+02 -.146E+03 -.147E+03 0.982E+02 0.545E+01 0.245E+01 -.341E+01 -.319E-03 -.579E-03 0.190E-03
-.200E+03 -.215E+02 0.545E+02 0.205E+03 0.255E+02 -.569E+02 -.465E+01 -.402E+01 0.247E+01 -.172E-03 -.122E-03 0.824E-04
0.159E+03 -.153E+03 0.358E+02 -.162E+03 0.159E+03 -.380E+02 0.339E+01 -.563E+01 0.222E+01 -.275E-03 -.233E-03 0.175E-03
0.292E+02 -.460E+01 0.749E+02 -.327E+02 0.354E+01 -.792E+02 0.344E+01 0.108E+01 0.433E+01 -.109E-03 0.840E-06 0.247E-04
0.220E+02 -.696E+02 0.252E+02 -.250E+02 0.740E+02 -.275E+02 0.299E+01 -.434E+01 0.224E+01 0.251E-05 0.100E-03 -.737E-04
-.455E+02 -.434E+02 -.462E+02 0.490E+02 0.447E+02 0.506E+02 -.346E+01 -.122E+01 -.433E+01 0.475E-04 0.836E-04 -.338E-04
-.760E+00 0.738E+02 -.406E+02 0.223E+01 -.787E+02 0.432E+02 -.146E+01 0.486E+01 -.255E+01 -.597E-04 -.622E-04 0.401E-05
0.430E+02 -.125E+02 -.647E+02 -.450E+02 0.162E+02 0.686E+02 0.195E+01 -.363E+01 -.388E+01 -.418E-04 -.110E-03 0.461E-04
0.665E+02 0.369E+02 0.317E+02 -.707E+02 -.380E+02 -.354E+02 0.409E+01 0.107E+01 0.366E+01 -.193E-04 -.106E-03 0.670E-04
0.431E+01 -.418E-02 0.273E+00 -.432E+01 0.381E-02 -.274E+00 0.737E-03 0.370E-03 -.151E-03 0.125E-04 -.362E-05 0.382E-05
-.634E+02 0.300E+02 0.594E+02 0.663E+02 -.326E+02 -.635E+02 -.287E+01 0.257E+01 0.405E+01 0.611E-05 -.957E-04 0.724E-05
-.770E+02 -.211E+02 -.437E+02 0.807E+02 0.228E+02 0.475E+02 -.375E+01 -.176E+01 -.383E+01 0.342E-05 -.370E-04 0.295E-04
0.858E+02 -.123E+02 -.594E+01 -.914E+02 0.117E+02 0.679E+01 0.554E+01 0.629E+00 -.843E+00 -.445E-05 -.543E-04 0.260E-04
0.783E+01 -.741E+02 -.319E+02 -.607E+01 0.788E+02 0.346E+02 -.174E+01 -.467E+01 -.265E+01 -.132E-03 -.129E-03 0.736E-05
0.225E+02 -.279E+02 0.701E+02 -.216E+02 0.285E+02 -.755E+02 -.867E+00 -.668E+00 0.547E+01 -.944E-04 -.522E-04 0.104E-03
-.101E+03 0.216E+03 -.630E+01 0.132E+03 -.232E+03 0.526E+01 -.310E+02 0.156E+02 0.102E+01 -.412E-03 -.682E-03 0.259E-03
-.163E+03 0.135E+03 -.825E+02 0.173E+03 -.154E+03 0.105E+03 -.101E+02 0.197E+02 -.223E+02 -.707E-03 -.571E-03 0.627E-03
0.131E+03 -.164E+02 -.144E+03 -.133E+03 0.451E+01 0.173E+03 0.218E+01 0.119E+02 -.294E+02 -.800E-03 -.698E-03 0.156E-03
-----------------------------------------------------------------------------------------------
0.295E+02 -.335E+02 0.473E+02 0.000E+00 -.711E-14 -.568E-13 -.295E+02 0.335E+02 -.473E+02 -.386E-02 -.358E-02 0.180E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.84916 9.29805 10.08827 -0.009801 -0.026757 0.055630
7.48527 11.82564 9.07812 0.005762 -0.002762 0.014387
7.58245 13.07091 9.55270 0.016328 -0.015686 -0.016908
4.59089 7.33477 11.51590 0.058232 0.033028 -0.023821
8.25673 10.66283 9.62596 0.007629 0.019176 0.017374
4.09650 11.44676 10.31183 0.018644 -0.031287 0.009974
6.81355 11.60628 8.23859 0.005738 0.014964 0.008233
7.01213 13.89720 9.12597 -0.006927 0.023521 -0.011213
8.25012 13.30622 10.38666 -0.013341 0.004365 -0.002499
4.87382 6.39382 12.00692 0.004487 -0.020591 0.002995
4.21319 8.03995 12.27150 -0.027424 0.008970 0.015761
3.78929 7.12813 10.78914 -0.022298 -0.012247 -0.031204
24.63865 9.99811 9.69611 -0.000859 0.000118 0.001364
8.81637 10.15810 8.81785 0.003793 0.012147 -0.011511
8.98596 11.01522 10.37456 0.003358 -0.001744 -0.024042
3.01576 11.32208 10.47611 -0.020573 0.012444 0.009290
4.43629 12.35653 10.82942 0.017555 0.009600 0.004875
4.27666 11.56830 9.23107 -0.002536 -0.006025 -0.009854
5.76093 7.84999 10.87548 -0.017782 0.033901 -0.007556
7.44698 9.67930 10.28202 -0.020014 -0.030742 0.006699
4.77581 10.31278 10.84679 0.000029 -0.024393 -0.007973
-----------------------------------------------------------------------------------
total drift: 0.009327 -0.002508 -0.042912
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1821168479 eV
energy without entropy= -112.1879147533 energy(sigma->0) = -112.18404948
d Force = 0.4655229E-03[ 0.321E-03, 0.610E-03] d Energy = 0.4323202E-03 0.332E-04
d Force =-0.1173282E+00[-0.111E+00,-0.124E+00] d Ewald =-0.1173285E+00 0.308E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000432 1 .order -0.000466 -0.000610 -0.000321
(g-gl).g = 0.179E-02 g.g = 0.177E-02 gl.gl = 0.172E-02
g(Force) = 0.177E-02 g(Stress)= 0.000E+00 ortho =-0.193E-04
gamma = 1.04194
trial = 0.34951
opt step = 0.73691 (harmonic = 0.73691) maximal distance =0.00834453
next E = -112.182328 (d E = -0.00064)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 216( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.3705623E-02 (-0.3125235E-01)
number of electron 53.9999961 magnetization 2.0000000
augmentation part 2.4561072 magnetization 0.0423612
free energy = -0.112178413431E+03 energy without entropy= -0.112184211336E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 216( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2396225E-02 (-0.6134694E-03)
number of electron 53.9999961 magnetization 2.0000000
augmentation part 2.4565203 magnetization 0.0422968
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0036
1.0036
free energy = -0.112180809656E+03 energy without entropy= -0.112186607561E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 216( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1037804E-02 (-0.1278786E-04)
number of electron 53.9999961 magnetization 2.0000000
augmentation part 2.4564061 magnetization 0.0423100
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4376
0.8807 1.9945
free energy = -0.112181847460E+03 energy without entropy= -0.112187645366E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 216( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.5759333E-03 (-0.9221313E-05)
number of electron 53.9999961 magnetization 2.0000000
augmentation part 2.4562096 magnetization 0.0423065
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2988
2.3201 0.9195 0.6568
free energy = -0.112181271527E+03 energy without entropy= -0.112187069432E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 216( 5) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1038018E-02 (-0.1709360E-05)
number of electron 53.9999961 magnetization 2.0000000
augmentation part 2.4562583 magnetization 0.0422976
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2264
2.3589 0.9569 0.9569 0.6329
free energy = -0.112182309545E+03 energy without entropy= -0.112188107450E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 216( 6) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.5606687E-04 (-0.4767071E-06)
number of electron 53.9999961 magnetization 2.0000000
augmentation part 2.4563519 magnetization 0.0422916
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2367
2.4312 1.2088 1.2088 0.6928 0.6420
free energy = -0.112182253478E+03 energy without entropy= -0.112188051383E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 216( 7) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.5492356E-04 (-0.1119379E-06)
number of electron 53.9999961 magnetization 2.0000000
augmentation part 2.4563462 magnetization 0.0422921
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2188
2.4371 1.2930 1.2930 0.8355 0.8355 0.6187
free energy = -0.112182308402E+03 energy without entropy= -0.112188106307E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 216( 8) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) : 0.2473191E-05 (-0.3735789E-07)
number of electron 53.9999961 magnetization 2.0000000
augmentation part 2.4563462 magnetization 0.0422921
free energy = -0.112182305928E+03 energy without entropy= -0.112188103834E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9813 2 -59.0169 3 -58.8335 4 -59.4743 5 -59.9573
6 -59.6739 7 -42.2368 8 -42.2337 9 -42.1903 10 -41.7844
11 -41.7097 12 -41.7988 13 -17.8002 14 -41.9896 15 -41.9885
16 -41.9121 17 -41.8847 18 -42.0044 19 -80.3539 20 -80.5067
21 -80.5132
E-fermi : -4.2523 XC(G=0): -0.2607 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5670 1.00000
2 -25.0312 1.00000
3 -24.8439 1.00000
4 -19.5765 1.00000
5 -17.1995 1.00000
6 -16.7831 1.00000
7 -16.5351 1.00000
8 -14.2789 1.00000
9 -12.9641 1.00000
10 -12.1252 1.00000
11 -11.8579 1.00000
12 -11.5053 1.00000
13 -11.0279 1.00000
14 -10.9394 1.00000
15 -10.8272 1.00000
16 -10.5276 1.00000
17 -10.3259 1.00000
18 -9.9924 1.00000
19 -9.1983 1.00000
20 -8.3166 1.00000
21 -7.5655 1.00000
22 -7.5330 1.00000
23 -7.4483 1.00000
24 -7.2538 1.00000
25 -6.8616 1.00000
26 -6.6444 1.00000
27 -6.4909 1.00000
28 -4.4207 1.00000
29 -1.3895 -0.00000
30 -0.5311 -0.00000
31 -0.2801 -0.00000
32 -0.1739 -0.00000
33 -0.0370 -0.00000
34 0.0304 -0.00000
35 0.1813 -0.00000
36 0.2076 -0.00000
37 0.2412 -0.00000
38 0.2974 -0.00000
39 0.3164 -0.00000
40 0.3651 -0.00000
41 0.3720 -0.00000
42 0.3930 -0.00000
43 0.4173 -0.00000
44 0.4791 -0.00000
45 0.5033 -0.00000
46 0.5307 -0.00000
47 0.5719 -0.00000
48 0.5864 -0.00000
49 0.6215 -0.00000
50 0.6585 -0.00000
51 0.6744 -0.00000
52 0.6979 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4503 1.00000
2 -24.9101 1.00000
3 -24.7405 1.00000
4 -19.5633 1.00000
5 -17.1630 1.00000
6 -16.7553 1.00000
7 -16.5074 1.00000
8 -14.2365 1.00000
9 -12.8849 1.00000
10 -12.0698 1.00000
11 -11.8196 1.00000
12 -11.4409 1.00000
13 -10.9637 1.00000
14 -10.8932 1.00000
15 -10.8019 1.00000
16 -10.4986 1.00000
17 -10.3054 1.00000
18 -9.9717 1.00000
19 -9.1293 1.00000
20 -8.0343 1.00000
21 -7.4655 1.00000
22 -7.3232 1.00000
23 -7.1739 1.00000
24 -6.8115 1.00000
25 -6.5481 1.00000
26 -6.4315 1.00000
27 -2.7698 -0.00000
28 -1.3268 -0.00000
29 -0.4642 -0.00000
30 -0.2102 -0.00000
31 -0.1337 -0.00000
32 0.0666 -0.00000
33 0.1186 -0.00000
34 0.2146 -0.00000
35 0.2944 -0.00000
36 0.3001 -0.00000
37 0.3684 -0.00000
38 0.4103 -0.00000
39 0.4660 -0.00000
40 0.4736 -0.00000
41 0.4954 -0.00000
42 0.5148 -0.00000
43 0.5251 -0.00000
44 0.5590 -0.00000
45 0.5775 -0.00000
46 0.6425 -0.00000
47 0.6650 -0.00000
48 0.6855 -0.00000
49 0.7234 -0.00000
50 0.7348 -0.00000
51 0.7567 -0.00000
52 0.7867 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.681 27.465 -0.000 -0.003 0.002 -0.001 -0.005 0.004
27.465 38.334 -0.001 -0.004 0.003 -0.001 -0.007 0.005
-0.000 -0.001 4.364 -0.000 -0.000 8.142 -0.000 -0.001
-0.003 -0.004 -0.000 4.368 0.001 -0.000 8.150 0.002
0.002 0.003 -0.000 0.001 4.364 -0.001 0.002 8.141
-0.001 -0.001 8.142 -0.000 -0.001 15.199 -0.000 -0.001
-0.005 -0.007 -0.000 8.150 0.002 -0.000 15.214 0.005
0.004 0.005 -0.001 0.002 8.141 -0.001 0.005 15.198
pseudopotential strength for first ion, spin component: 2
19.610 27.368 0.001 0.021 0.008 0.001 0.039 0.014
27.368 38.200 0.001 0.029 0.011 0.002 0.054 0.020
0.001 0.001 4.339 -0.001 -0.001 8.096 -0.001 -0.002
0.021 0.029 -0.001 4.328 -0.003 -0.001 8.076 -0.005
0.008 0.011 -0.001 -0.003 4.340 -0.002 -0.005 8.097
0.001 0.002 8.096 -0.001 -0.002 15.115 -0.003 -0.003
0.039 0.054 -0.001 8.076 -0.005 -0.003 15.077 -0.010
0.014 0.020 -0.002 -0.005 8.097 -0.003 -0.010 15.117
total augmentation occupancy for first ion, spin component: 1
10.163 -5.310 -0.109 2.969 0.759 0.051 -1.070 -0.272
-5.310 3.098 0.082 -1.992 -0.529 -0.036 0.631 0.166
-0.109 0.082 5.220 -0.368 -0.233 -1.686 0.136 0.105
2.969 -1.992 -0.368 3.016 -0.600 0.136 -0.781 0.241
0.759 -0.529 -0.233 -0.600 5.561 0.106 0.242 -1.822
0.051 -0.036 -1.686 0.136 0.106 0.568 -0.050 -0.042
-1.070 0.631 0.136 -0.781 0.242 -0.050 0.240 -0.088
-0.272 0.166 0.105 0.241 -1.822 -0.042 -0.088 0.622
total augmentation occupancy for first ion, spin component: 2
0.599 -0.406 0.011 0.041 0.009 -0.002 0.022 0.005
-0.406 0.378 -0.020 -0.313 -0.076 0.002 0.016 0.005
0.011 -0.020 0.109 0.017 0.004 -0.044 0.001 0.001
0.041 -0.313 0.017 0.642 0.131 0.002 -0.063 -0.005
0.009 -0.076 0.004 0.131 0.145 0.001 -0.004 -0.051
-0.002 0.002 -0.044 0.002 0.001 0.017 -0.001 -0.001
0.022 0.016 0.001 -0.063 -0.004 -0.001 0.009 -0.002
0.005 0.005 0.001 -0.005 -0.051 -0.001 -0.002 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1025.60290 2712.95453 577.05449 303.27679 -680.13488 -455.23094
Hartree 1615.65700 3142.06832 1468.79551 277.23200 -541.15446 -395.74178
E(xc) -214.80951 -214.13296 -215.35768 -0.06112 -0.26736 0.18579
Local -3202.97520 -6409.26209 -2628.29706 -577.56907 1208.94929 849.68879
n-local -88.64135 -89.31923 -94.60783 1.24773 -4.19922 -3.20210
augment 13.97978 14.11031 15.45892 -0.38046 1.30664 0.71593
Kinetic 847.19789 839.65877 872.79214 -3.65103 15.28347 3.43485
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0443433 -2.9782047 -3.2173597 0.0948423 -0.2165099 -0.1494681
in kB -0.4064648 -0.3976343 -0.4295651 0.0126629 -0.0289073 -0.0199562
external PRESSURE = -0.4112214 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.356E+02 0.521E+02 0.139E+03 -.368E+02 -.521E+02 -.139E+03 0.118E+01 0.407E-01 0.654E+00 -.723E-03 -.722E-03 0.467E-03
-.219E+02 -.620E+02 0.127E+03 0.218E+02 0.617E+02 -.127E+03 0.540E-01 0.218E+00 0.217E+00 -.384E-03 -.266E-04 0.314E-03
-.459E+02 -.203E+03 -.989E+01 0.458E+02 0.204E+03 0.104E+02 0.154E+00 -.590E+00 -.454E+00 0.483E-04 0.339E-03 -.457E-03
0.140E+03 0.145E+03 -.947E+02 -.145E+03 -.147E+03 0.981E+02 0.547E+01 0.246E+01 -.341E+01 -.382E-03 -.761E-03 0.323E-03
-.200E+03 -.216E+02 0.546E+02 0.205E+03 0.257E+02 -.570E+02 -.464E+01 -.401E+01 0.250E+01 -.262E-03 -.212E-03 0.161E-03
0.159E+03 -.153E+03 0.357E+02 -.162E+03 0.159E+03 -.379E+02 0.338E+01 -.564E+01 0.222E+01 -.365E-03 -.342E-03 0.304E-03
0.293E+02 -.460E+01 0.748E+02 -.327E+02 0.354E+01 -.791E+02 0.343E+01 0.108E+01 0.431E+01 -.133E-03 -.714E-06 0.452E-04
0.220E+02 -.696E+02 0.253E+02 -.250E+02 0.740E+02 -.276E+02 0.300E+01 -.435E+01 0.225E+01 -.762E-05 0.125E-03 -.819E-04
-.456E+02 -.435E+02 -.461E+02 0.490E+02 0.447E+02 0.503E+02 -.345E+01 -.123E+01 -.431E+01 0.419E-04 0.976E-04 -.374E-04
-.846E+00 0.738E+02 -.407E+02 0.232E+01 -.787E+02 0.432E+02 -.147E+01 0.487E+01 -.255E+01 -.715E-04 -.837E-04 0.191E-04
0.431E+02 -.125E+02 -.647E+02 -.451E+02 0.162E+02 0.686E+02 0.195E+01 -.364E+01 -.388E+01 -.500E-04 -.153E-03 0.689E-04
0.665E+02 0.370E+02 0.318E+02 -.706E+02 -.381E+02 -.355E+02 0.409E+01 0.108E+01 0.367E+01 -.194E-04 -.144E-03 0.107E-03
0.431E+01 -.443E-02 0.273E+00 -.432E+01 0.406E-02 -.274E+00 0.738E-03 0.363E-03 -.150E-03 0.158E-04 -.534E-05 0.500E-05
-.635E+02 0.301E+02 0.594E+02 0.663E+02 -.326E+02 -.635E+02 -.287E+01 0.257E+01 0.405E+01 0.870E-06 -.125E-03 0.222E-04
-.770E+02 -.211E+02 -.437E+02 0.807E+02 0.229E+02 0.474E+02 -.374E+01 -.175E+01 -.382E+01 -.111E-04 -.610E-04 0.441E-04
0.857E+02 -.125E+02 -.615E+01 -.913E+02 0.119E+02 0.702E+01 0.553E+01 0.613E+00 -.860E+00 -.726E-05 -.781E-04 0.530E-04
0.760E+01 -.741E+02 -.319E+02 -.582E+01 0.787E+02 0.345E+02 -.177E+01 -.466E+01 -.264E+01 -.168E-03 -.164E-03 0.252E-04
0.226E+02 -.278E+02 0.701E+02 -.217E+02 0.284E+02 -.756E+02 -.857E+00 -.659E+00 0.547E+01 -.124E-03 -.705E-04 0.149E-03
-.101E+03 0.216E+03 -.616E+01 0.131E+03 -.232E+03 0.515E+01 -.309E+02 0.156E+02 0.102E+01 -.555E-03 -.104E-02 0.530E-03
-.163E+03 0.135E+03 -.833E+02 0.173E+03 -.154E+03 0.106E+03 -.101E+02 0.197E+02 -.224E+02 -.903E-03 -.841E-03 0.862E-03
0.132E+03 -.162E+02 -.143E+03 -.134E+03 0.423E+01 0.172E+03 0.232E+01 0.119E+02 -.293E+02 -.103E-02 -.911E-03 0.374E-03
-----------------------------------------------------------------------------------------------
0.293E+02 -.336E+02 0.473E+02 0.000E+00 0.119E-12 -.284E-13 -.293E+02 0.336E+02 -.473E+02 -.509E-02 -.518E-02 0.330E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.84970 9.29727 10.08948 0.002649 0.007298 0.027236
7.48387 11.82587 9.08050 -0.022182 -0.012839 -0.040781
7.58456 13.07247 9.54962 0.049824 -0.013052 0.038435
4.59019 7.33323 11.51487 0.089303 0.043417 -0.030566
8.25531 10.66348 9.62784 0.030732 0.037138 0.052727
4.09638 11.44646 10.31187 0.015639 -0.038431 0.024228
6.81022 11.60629 8.24120 0.023468 0.015479 0.034378
7.01553 13.89832 9.12240 -0.021230 0.040824 -0.024810
8.25422 13.30881 10.38281 -0.027173 0.001022 -0.023840
4.87452 6.39336 12.00635 0.006233 -0.028844 0.008456
4.21174 8.03865 12.26910 -0.033477 0.016451 0.026880
3.79030 7.12537 10.78784 -0.040136 -0.017208 -0.046045
24.63848 9.99824 9.69626 -0.000740 -0.000025 0.001190
8.81479 10.15884 8.82027 0.010928 0.006646 -0.025983
8.98511 11.01681 10.37640 -0.003993 -0.005456 -0.039689
3.01540 11.32478 10.47971 -0.005386 0.015170 0.005210
4.44068 12.35561 10.82800 0.014361 0.004637 0.001331
4.27418 11.56638 9.23067 -0.003846 -0.006001 -0.013393
5.76022 7.84991 10.87433 -0.024440 -0.005186 0.018053
7.44750 9.68054 10.28559 -0.052044 -0.049087 0.012760
4.77360 10.31028 10.84584 -0.008491 -0.011951 -0.005778
-----------------------------------------------------------------------------------
total drift: 0.006753 0.000304 -0.039157
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1823059285 eV
energy without entropy= -112.1881038338 energy(sigma->0) = -112.18423856
d Force = 0.1870305E-03[ 0.185E-04, 0.356E-03] d Energy = 0.1890805E-03-0.205E-05
d Force =-0.1141428E+00[-0.106E+00,-0.123E+00] d Ewald =-0.1141430E+00 0.222E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 217( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.2905906E-02 (-0.2348806E-01)
number of electron 53.9999961 magnetization 2.0000000
augmentation part 2.4563067 magnetization 0.0422350
free energy = -0.112179402496E+03 energy without entropy= -0.112185200401E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 217( 2) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2099390E-02 (-0.4698336E-03)
number of electron 53.9999961 magnetization 2.0000000
augmentation part 2.4570538 magnetization 0.0421552
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9973
0.9973
free energy = -0.112181501886E+03 energy without entropy= -0.112187299791E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 217( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.9479287E-03 (-0.1131735E-04)
number of electron 53.9999961 magnetization 2.0000000
augmentation part 2.4567994 magnetization 0.0421778
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4375
0.8680 2.0071
free energy = -0.112182449815E+03 energy without entropy= -0.112188247720E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 217( 4) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.4321490E-03 (-0.7179312E-05)
number of electron 53.9999961 magnetization 2.0000000
augmentation part 2.4565765 magnetization 0.0421727
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2839
2.2888 0.8801 0.6830
free energy = -0.112182017666E+03 energy without entropy= -0.112187815571E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 217( 5) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.7547138E-03 (-0.1332153E-05)
number of electron 53.9999961 magnetization 2.0000000
augmentation part 2.4566339 magnetization 0.0421679
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2282
2.3730 0.9535 0.9535 0.6328
free energy = -0.112182772379E+03 energy without entropy= -0.112188570285E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 217( 6) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.4611914E-04 (-0.3232565E-06)
number of electron 53.9999961 magnetization 2.0000000
augmentation part 2.4567288 magnetization 0.0421618
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2258
2.4463 1.1516 1.1516 0.7388 0.6405
free energy = -0.112182818498E+03 energy without entropy= -0.112188616404E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 217( 7) ---------------------------------------